id
stringlengths 17
20
| image
imagewidth (px) 105
2.68k
| sdf
stringlengths 529
4.88k
| smiles
stringlengths 6
135
⌀ | selfies
stringlengths 18
740
⌀ | inchi
stringlengths 33
302
⌀ |
|---|---|---|---|---|---|
2008001630_20_chem
|
2008001630_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 13 0 0 0
M V30 BEGIN ATOM
M V30 1 N 8.56250 0.14583 0.00000 0
M V30 2 O 8.47917 7.27083 0.00000 0
M V30 3 C 8.89583 4.52083 0.00000 0
M V30 4 C 2.89583 3.29167 0.00000 0
M V30 5 C 4.87500 4.47917 0.00000 0
M V30 6 C 6.89583 3.31250 0.00000 0
M V30 7 C 10.87500 3.31250 0.00000 0
M V30 8 C 2.91667 0.87500 0.00000 0
M V30 9 C 6.87500 0.91667 0.00000 0
M V30 10 C 10.87500 0.89583 0.00000 0
M V30 11 C 4.89583 -0.27083 0.00000 0
M V30 12 C 0.77083 4.29167 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 2
M V30 2 1 5 6
M V30 3 1 3 6
M V30 4 1 9 11
M V30 5 2 8 11
M V30 6 2 1 10
M V30 7 2 3 7
M V30 8 1 7 10
M V30 9 2 9 6
M V30 10 1 12 4
M V30 11 2 5 4
M V30 12 1 4 8
M V30 13 1 9 1
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
48.00000
> <Source>
2008001630_20_chem
$$$$
|
Cc1ccc2nccc(O)c2c1
|
[C][C][=C][C][=C][N][=C][C][=C][Branch1][C][O][C][Ring1][#Branch1][=C][Ring1][O]
|
InChI=1S/C10H9NO/c1-7-2-3-9-8(6-7)10(12)4-5-11-9/h2-6H,1H3,(H,11,12)
|
|
2008001635_153_chem
|
2008001635_153_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 Br 7.46032 3.09524 0.00000 0
M V30 2 O 16.52381 1.41270 0.00000 0
M V30 3 O 12.65079 1.38095 0.00000 0
M V30 4 C 9.01587 2.31746 0.00000 0
M V30 5 C 10.95238 2.31746 0.00000 0
M V30 6 C 9.01587 1.14286 0.00000 0
M V30 7 C 10.95238 1.19048 0.00000 0
M V30 8 C 11.90476 0.61905 0.00000 0
M V30 9 C 13.84127 0.63492 0.00000 0
M V30 10 C 14.79365 1.19048 0.00000 0
M V30 11 C 15.79365 0.61905 0.00000 0
M V30 12 C 11.90476 -0.53968 0.00000 0
M V30 13 C 9.98413 2.88889 0.00000 0
M V30 14 C 9.96825 0.58730 0.00000 0
M V30 15 C 12.85714 -1.09524 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 5 13
M V30 2 1 4 6
M V30 3 1 7 14
M V30 4 1 7 8
M V30 5 1 8 3
M V30 6 1 3 9
M V30 7 1 9 10
M V30 8 1 10 11
M V30 9 1 8 12
M V30 10 2 4 13
M V30 11 2 5 7
M V30 12 2 6 14
M V30 13 1 1 4
M V30 14 1 11 2
M V30 15 1 12 15
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
63.00000
> <Source>
2008001635_153_chem
$$$$
|
CCC(OCCCO)c1ccc(Br)cc1
|
[C][C][C][Branch1][=Branch1][O][C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1]
|
InChI=1S/C12H17BrO2/c1-2-12(15-9-3-8-14)10-4-6-11(13)7-5-10/h4-7,12,14H,2-3,8-9H2,1H3
|
|
2008001754_7_chem
|
2008001754_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.17647 5.05882 0.00000 0
M V30 2 C 5.82353 3.29412 0.00000 0
M V30 3 C 10.00000 3.35294 0.00000 0
M V30 4 C 6.64706 0.94118 0.00000 0
M V30 5 C 9.29412 0.94118 0.00000 0
M V30 6 O 4.94118 -0.64706 0.00000 0
M V30 7 O 10.17647 -0.70588 0.00000 0
M V30 8 O 7.64706 8.23529 0.00000 0
M V30 9 O 2.88235 4.76471 0.00000 0
M V30 10 O 12.17647 4.76471 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 3 5
M V30 5 1 4 6
M V30 6 1 5 7
M V30 7 2 1 8
M V30 8 2 2 9
M V30 9 2 3 10
M V30 10 2 4 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
17.00000
> <Source>
2008001754_7_chem
$$$$
|
O=c1c(O)c(O)c(=O)c1=O
|
[O][=C][C][Branch1][C][O][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][Branch2][=O]
|
InChI=1S/C5H2O5/c6-1-2(7)4(9)5(10)3(1)8/h6-7H
|
|
2008001854_24_chem
|
2008001854_24_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 25 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.34400 3.20800 0.00000 0
M V30 2 C 2.33600 3.21600 0.00000 0
M V30 3 C 2.33600 4.88800 0.00000 0
M V30 4 C 1.36800 4.88800 0.00000 0
M V30 5 O 6.56000 1.02400 0.00000 0
M V30 6 C 2.88000 2.33600 0.00000 0
M V30 7 C 3.87200 2.62400 0.00000 0
M V30 8 C 1.32000 -0.30400 0.00000 0
M V30 9 C 2.34400 -0.30400 0.00000 0
M V30 10 C 1.33600 1.46400 0.00000 0
M V30 11 C 2.34400 1.48000 0.00000 0
M V30 12 O 8.25600 2.66400 0.00000 0
M V30 13 C 0.82400 0.56800 0.00000 0
M V30 14 C 0.83200 2.31200 0.00000 0
M V30 15 C 2.85600 4.01600 0.00000 0
M V30 16 C 2.86400 0.62400 0.00000 0
M V30 17 C 0.79200 4.03200 0.00000 0
M V30 18 O 6.54400 4.33600 0.00000 0
M V30 19 P 6.60000 2.66400 0.00000 0
M V30 20 C 8.94400 2.67200 0.00000 0
M V30 21 C 7.24000 1.02400 0.00000 0
M V30 22 C 7.24000 1.02400 0.00000 0
M V30 23 C 8.94400 2.67200 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 3 4
M V30 3 1 5 19
M V30 4 1 8 9
M V30 5 1 10 11
M V30 6 1 12 19
M V30 7 1 10 13
M V30 8 1 1 14
M V30 9 2 3 15
M V30 10 1 11 16
M V30 11 2 4 17
M V30 12 2 6 11
M V30 13 2 8 13
M V30 14 1 2 15
M V30 15 2 10 14
M V30 16 1 1 17
M V30 17 1 2 6
M V30 18 2 9 16
M V30 19 1 6 7
M V30 20 1 7 19
M V30 21 2 18 19
M V30 22 1 5 21
M V30 23 1 21 22
M V30 24 1 12 20
M V30 25 1 20 23
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 5 21 22) XBONDS=(1 3) LABEL=OC2H5
M V30 2 SUP 0 ATOMS=(3 12 20 23) XBONDS=(1 6) LABEL=OC2H5
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
125.00000
> <Source>
2008001854_24_chem
$$$$
|
CCOP(=O)(Cc1c2ccccc2cc2ccccc12)OCC
|
[C][C][O][P][=Branch1][C][=O][Branch2][Ring1][=Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][O][C][C]
|
InChI=1S/C19H21O3P/c1-3-21-23(20,22-4-2)14-19-17-11-7-5-9-15(17)13-16-10-6-8-12-18(16)19/h5-13H,3-4,14H2,1-2H3
|
|
2008001855_22_chem
|
2008001855_22_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 2 0 0
M V30 BEGIN ATOM
M V30 1 O 6.12598 0.98425 0.00000 0
M V30 2 C 1.80315 3.13386 0.00000 0
M V30 3 C 0.80315 3.13386 0.00000 0
M V30 4 C 0.84252 -0.39370 0.00000 0
M V30 5 C 1.89764 -0.39370 0.00000 0
M V30 6 C 2.33071 2.28346 0.00000 0
M V30 7 O 7.73228 2.70866 0.00000 0
M V30 8 C 1.82677 1.38583 0.00000 0
M V30 9 C 0.84252 1.37795 0.00000 0
M V30 10 C 0.29921 2.26772 0.00000 0
M V30 11 C 0.33071 0.46457 0.00000 0
M V30 12 C 2.38583 0.55118 0.00000 0
M V30 13 C 3.34646 2.58268 0.00000 0
M V30 14 O 6.05512 4.35433 0.00000 0
M V30 15 P 6.13386 2.65354 0.00000 0
M V30 16 C 8.43307 2.73228 0.00000 0
M V30 17 C 6.80315 1.00000 0.00000 0
M V30 18 C 8.43307 2.73228 0.00000 0
M V30 19 C 6.80315 1.00000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 15
M V30 2 2 2 3
M V30 3 1 4 5
M V30 4 1 6 13
M V30 5 1 15 7
M V30 6 1 8 9
M V30 7 1 15 13
M V30 8 1 2 6
M V30 9 1 3 10
M V30 10 2 6 8
M V30 11 2 4 11
M V30 12 1 9 11
M V30 13 1 8 12
M V30 14 2 5 12
M V30 15 2 9 10
M V30 16 2 14 15
M V30 17 1 7 16
M V30 18 1 16 18
M V30 19 1 1 17
M V30 20 1 17 19
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 7 16 18) XBONDS=(1 5) LABEL=OC2H5
M V30 2 SUP 0 ATOMS=(3 1 17 19) XBONDS=(1 1) LABEL=OC2H5
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
127.00000
> <Source>
2008001855_22_chem
$$$$
|
CCOP(=O)(Cc1cccc2ccccc12)OCC
|
[C][C][O][P][=Branch1][C][=O][Branch1][S][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][C]
|
InChI=1S/C15H19O3P/c1-3-17-19(16,18-4-2)12-14-10-7-9-13-8-5-6-11-15(13)14/h5-11H,3-4,12H2,1-2H3
|
|
2008004725_7_chem
|
2008004725_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.59649 -1.61404 0.00000 0
M V30 2 C 8.61404 -1.00000 0.00000 0
M V30 3 C 11.66667 -2.78947 0.00000 0
M V30 4 C 11.66667 -1.57895 0.00000 0
M V30 5 C 5.59649 -2.78947 0.00000 0
M V30 6 C 5.57895 -1.61404 0.00000 0
M V30 7 C 9.63158 -1.59649 0.00000 0
M V30 8 C 9.63158 -2.78947 0.00000 0
M V30 9 C 7.61404 -2.78947 0.00000 0
M V30 10 C 3.57895 -1.59649 0.00000 0
M V30 11 C 3.57895 -2.80702 0.00000 0
M V30 12 C 10.61404 -1.00000 0.00000 0
M V30 13 C 6.64912 -3.38596 0.00000 0
M V30 14 C 8.63158 -3.38596 0.00000 0
M V30 15 C 2.57895 -3.40351 0.00000 0
M V30 16 C 1.54386 -1.61404 0.00000 0
M V30 17 C 1.54386 -2.80702 0.00000 0
M V30 18 C 4.54386 -1.03509 0.00000 0
M V30 19 C 4.59649 -3.40351 0.00000 0
M V30 20 C 10.66667 -3.38596 0.00000 0
M V30 21 C 6.56140 -1.01754 0.00000 0
M V30 22 C 2.54386 -1.00000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 5 6
M V30 3 1 7 8
M V30 4 1 1 9
M V30 5 1 10 11
M V30 6 1 7 12
M V30 7 1 5 13
M V30 8 1 9 14
M V30 9 1 11 19
M V30 10 1 8 20
M V30 11 1 16 22
M V30 12 1 10 18
M V30 13 1 6 21
M V30 14 1 15 17
M V30 15 2 11 15
M V30 16 2 16 17
M V30 17 2 6 18
M V30 18 2 9 13
M V30 19 2 5 19
M V30 20 2 3 20
M V30 21 2 1 21
M V30 22 2 10 22
M V30 23 2 2 7
M V30 24 2 4 12
M V30 25 2 8 14
M V30 26 1 1 2
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
57.00000
> <Source>
2008004725_7_chem
$$$$
|
c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1
|
[C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][C][Ring1][=C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1]
|
InChI=1S/C22H14/c1-2-6-16-10-20-14-22-12-18-8-4-3-7-17(18)11-21(22)13-19(20)9-15(16)5-1/h1-14H
|
|
2008007377_23_chem
|
2008007377_23_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 43 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.79048 1.31429 0.00000 0
M V30 2 C 5.30476 1.31429 0.00000 0
M V30 3 C 2.40000 1.31429 0.00000 0
M V30 4 C 1.90476 1.31429 0.00000 0
M V30 5 C 3.85714 0.05714 0.00000 0
M V30 6 C 3.35238 0.05714 0.00000 0
M V30 7 C 8.20000 1.31429 0.00000 0
M V30 8 C 7.70476 1.31429 0.00000 0
M V30 9 C 6.77143 0.06667 0.00000 0
M V30 10 C 6.24762 0.06667 0.00000 0
M V30 11 C 0.06667 0.30476 0.00000 0
M V30 12 C 0.42857 -0.05714 0.00000 0
M V30 13 C 9.92381 0.82857 0.00000 0
M V30 14 C 10.07619 0.33333 0.00000 0
M V30 15 C 1.16190 0.62857 0.00000 0
M V30 16 C 1.00000 0.04762 0.00000 0
M V30 17 C 0.75238 1.03810 0.00000 0
M V30 18 C 0.23810 0.88571 0.00000 0
M V30 19 C 8.96190 0.60952 0.00000 0
M V30 20 C 8.40952 0.76190 0.00000 0
M V30 21 C 3.15238 0.60000 0.00000 0
M V30 22 C 2.60000 0.76190 0.00000 0
M V30 23 C 6.04762 0.61905 0.00000 0
M V30 24 C 5.50476 0.77143 0.00000 0
M V30 25 C 4.04762 0.60000 0.00000 0
M V30 26 C 4.60000 0.78095 0.00000 0
M V30 27 S 7.80952 0.59048 0.00000 0
M V30 28 S 3.45714 1.11429 0.00000 0
M V30 29 S 6.35238 1.12381 0.00000 0
M V30 30 S 4.89524 0.60952 0.00000 0
M V30 31 S 2.00952 0.60000 0.00000 0
M V30 32 C 9.13333 0.06667 0.00000 0
M V30 33 C 7.51429 0.76190 0.00000 0
M V30 34 C 6.94286 0.60952 0.00000 0
M V30 35 C 1.70476 0.77143 0.00000 0
M V30 36 C 9.38095 1.02857 0.00000 0
M V30 37 C 9.66667 -0.08571 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 13 14
M V30 8 1 17 18
M V30 9 1 33 34
M V30 10 1 19 20
M V30 11 1 15 35
M V30 12 1 21 22
M V30 13 1 23 24
M V30 14 2 12 16
M V30 15 1 19 36
M V30 16 1 32 37
M V30 17 1 25 26
M V30 18 1 20 27
M V30 19 1 25 28
M V30 20 1 29 34
M V30 21 1 21 28
M V30 22 1 23 29
M V30 23 1 26 30
M V30 24 1 31 35
M V30 25 1 22 31
M V30 26 1 24 30
M V30 27 1 27 33
M V30 28 2 1 26
M V30 29 2 3 22
M V30 30 2 7 20
M V30 31 2 2 24
M V30 32 2 5 25
M V30 33 2 19 32
M V30 34 2 8 33
M V30 35 2 9 34
M V30 36 2 11 18
M V30 37 2 6 21
M V30 38 2 10 23
M V30 39 2 4 35
M V30 40 2 13 36
M V30 41 2 14 37
M V30 42 2 17 15
M V30 43 1 15 16
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
105.00000
> <Source>
2008007377_23_chem
$$$$
|
c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(-c6ccc(-c7ccccc7)s6)s5)s4)s3)s2)cc1
|
[C][=C][C][=C][Branch2][Branch1][=N][C][=C][C][=C][Branch2][Branch1][C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch2][Ring1][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][S][Ring1][S][S][Ring2][Ring1][Branch1][S][Ring2][Ring1][#Branch2][S][Ring2][Ring1][#C][C][=C][Ring2][Ring2][Branch1]
|
InChI=1S/C32H20S5/c1-3-7-21(8-4-1)23-11-13-25(33-23)27-15-17-29(35-27)31-19-20-32(37-31)30-18-16-28(36-30)26-14-12-24(34-26)22-9-5-2-6-10-22/h1-20H
|
|
2008007515_51_chem
|
2008007515_51_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 27 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.21875 5.71875 0.00000 0
M V30 2 C 3.18750 4.56250 0.00000 0
M V30 3 C 3.28125 8.09375 0.00000 0
M V30 4 C 3.28125 9.25000 0.00000 0
M V30 5 C 4.96875 5.03125 0.00000 0
M V30 6 C 5.28125 0.96875 0.00000 0
M V30 7 C 4.21875 1.12500 0.00000 0
M V30 8 C 3.84375 2.25000 0.00000 0
M V30 9 C 2.21875 6.34375 0.00000 0
M V30 10 N 2.03125 7.68750 0.00000 0
M V30 11 C 4.62500 3.06250 0.00000 0
M V30 12 C 5.81250 2.84375 0.00000 0
M V30 13 N 4.18750 4.40625 0.00000 0
M V30 14 N 4.25000 6.28125 0.00000 0
M V30 15 N 2.03125 4.21875 0.00000 0
M V30 16 C 1.18750 4.59375 0.00000 0
M V30 17 C 1.18750 5.75000 0.00000 0
M V30 18 C 6.12500 1.68750 0.00000 0
M V30 19 O 4.06250 7.68750 0.00000 0
M V30 20 Cl 1.65625 10.03125 0.00000 0
M V30 21 C 0.21875 3.81250 0.00000 0
M V30 22 C 6.46875 5.06250 0.00000 0
M V30 23 C 2.62500 2.43750 0.00000 0
M V30 24 C 6.62500 3.75000 0.00000 0
M V30 25 C 5.71875 -0.40625 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 22
M V30 4 1 6 25
M V30 5 1 7 8
M V30 6 1 9 10
M V30 7 1 11 12
M V30 8 1 8 23
M V30 9 1 16 21
M V30 10 1 9 17
M V30 11 1 2 13
M V30 12 1 6 18
M V30 13 1 12 24
M V30 14 1 1 14
M V30 15 1 3 10
M V30 16 1 11 13
M V30 17 1 15 16
M V30 18 1 13 5
M V30 19 2 16 17
M V30 20 2 12 18
M V30 21 2 6 7
M V30 22 2 1 9
M V30 23 2 8 11
M V30 24 2 2 15
M V30 25 2 3 19
M V30 26 2 5 14
M V30 27 1 20 4
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
32.00000
> <Source>
2008007515_51_chem
$$$$
|
Cc1cc(C)c(-n2c(C)nc3c(NC(=O)CCl)cc(C)nc32)c(C)c1
|
[C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=N][N][C][Branch1][C][C][=N][C][=C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Cl][C][=C][Branch1][C][C][N][=C][Ring1][N][Ring1][S][C][Branch1][C][C][=C][Ring2][Ring1][Branch2]
|
InChI=1S/C19H21ClN4O/c1-10-6-11(2)18(12(3)7-10)24-14(5)22-17-15(23-16(25)9-20)8-13(4)21-19(17)24/h6-8H,9H2,1-5H3,(H,21,23,25)
|
|
2008007515_75_chem
|
2008007515_75_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 22 24 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.64286 6.25000 0.00000 0
M V30 2 C 3.67857 7.60714 0.00000 0
M V30 3 C 6.67857 0.75000 0.00000 0
M V30 4 C 6.64286 4.28571 0.00000 0
M V30 5 C 5.42857 4.50000 0.00000 0
M V30 6 C 2.50000 8.28571 0.00000 0
M V30 7 C 6.21429 2.03571 0.00000 0
M V30 8 C 4.42857 3.53571 0.00000 0
M V30 9 C 1.28571 6.17857 0.00000 0
M V30 10 N 4.78571 6.10714 0.00000 0
M V30 11 N 2.35714 5.85714 0.00000 0
M V30 12 N 4.75000 8.32143 0.00000 0
M V30 13 N 1.14286 7.85714 0.00000 0
M V30 14 C 4.96429 2.25000 0.00000 0
M V30 15 C 7.10714 3.00000 0.00000 0
M V30 16 Cl 2.25000 9.89286 0.00000 0
M V30 17 Br 7.42857 5.60714 0.00000 0
M V30 18 C 0.17857 5.42857 0.00000 0
M V30 19 C 5.60714 6.89286 0.00000 0
M V30 20 O 6.82143 7.25000 0.00000 0
M V30 21 C 8.39286 0.35714 0.00000 0
M V30 22 C 5.78571 -0.42857 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 21
M V30 3 1 4 5
M V30 4 1 3 7
M V30 5 1 8 14
M V30 6 1 9 18
M V30 7 1 1 10
M V30 8 1 9 11
M V30 9 1 7 15
M V30 10 1 3 22
M V30 11 1 2 12
M V30 12 1 6 13
M V30 13 1 19 12
M V30 14 1 19 10
M V30 15 2 7 14
M V30 16 2 9 13
M V30 17 2 4 15
M V30 18 2 2 6
M V30 19 2 5 8
M V30 20 2 11 1
M V30 21 1 16 6
M V30 22 2 20 19
M V30 23 1 4 17
M V30 24 1 10 5
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
28.00000
> <Source>
2008007515_75_chem
$$$$
|
Cc1nc(Cl)c2[nH]c(=O)n(-c3ccc(C(C)C)cc3Br)c2n1
|
[C][C][=N][C][Branch1][C][Cl][=C][NH1][C][=Branch1][C][=O][N][Branch1][P][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][Br][C][Ring1][S][=N][Ring2][Ring1][Branch1]
|
InChI=1S/C15H14BrClN4O/c1-7(2)9-4-5-11(10(16)6-9)21-14-12(20-15(21)22)13(17)18-8(3)19-14/h4-7H,1-3H3,(H,20,22)
|
|
2008007566_12_chem
|
2008007566_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 46 53 4 0 0
M V30 BEGIN ATOM
M V30 1 C 12.11828 3.36559 0.00000 0
M V30 2 C 12.10753 2.55914 0.00000 0
M V30 3 C 7.39785 0.38710 0.00000 0
M V30 4 C 7.39785 1.20430 0.00000 0
M V30 5 C 10.72043 1.18280 0.00000 0
M V30 6 C 10.72043 0.36559 0.00000 0
M V30 7 C 6.30108 0.50538 0.00000 0
M V30 8 C 5.54839 0.50538 0.00000 0
M V30 9 C 7.39785 3.39785 0.00000 0
M V30 10 O 6.77419 3.51613 0.00000 0
M V30 11 C 6.22581 3.52688 0.00000 0
M V30 12 O 12.61290 3.48387 0.00000 0
M V30 13 C 12.10753 0.36559 0.00000 0
M V30 14 C 12.10753 1.18280 0.00000 0
M V30 15 O 6.86022 0.50538 0.00000 0
M V30 16 C 7.39785 2.56989 0.00000 0
M V30 17 O 12.51613 0.47312 0.00000 0
M V30 18 C 5.46237 3.52688 0.00000 0
M V30 19 C 13.16129 3.48387 0.00000 0
M V30 20 O 14.52688 0.05376 0.00000 0
M V30 21 C 14.51613 0.91398 0.00000 0
M V30 22 O 4.78495 3.10753 0.00000 0
M V30 23 C 4.77419 3.95699 0.00000 0
M V30 24 O 14.61290 3.08602 0.00000 0
M V30 25 C 14.59140 3.93548 0.00000 0
M V30 26 O 4.86022 0.10753 0.00000 0
M V30 27 C 4.86022 0.94624 0.00000 0
M V30 28 C 8.76344 1.21505 0.00000 0
M V30 29 C 9.34409 2.04301 0.00000 0
M V30 30 C 8.07527 1.62366 0.00000 0
M V30 31 C 11.39785 3.77419 0.00000 0
M V30 32 C 13.07527 0.47312 0.00000 0
M V30 33 C 13.83871 0.47312 0.00000 0
M V30 34 C 9.96774 2.04301 0.00000 0
M V30 35 C 13.93548 3.48387 0.00000 0
M V30 36 C 8.09677 2.17204 0.00000 0
M V30 37 C 8.76344 2.56989 0.00000 0
M V30 38 C 8.06452 -0.03226 0.00000 0
M V30 39 C 10.72043 2.54839 0.00000 0
M V30 40 C 8.76344 0.38710 0.00000 0
M V30 41 C 10.74194 3.37634 0.00000 0
M V30 42 C 8.76344 3.39785 0.00000 0
M V30 43 C 11.40860 -0.04301 0.00000 0
M V30 44 C 8.07527 3.79570 0.00000 0
M V30 45 C 11.41935 2.13978 0.00000 0
M V30 46 C 11.39785 1.59140 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 2 5 6
M V30 4 1 1 12
M V30 5 1 13 14
M V30 6 1 9 16
M V30 7 1 13 17
M V30 8 1 12 19
M V30 9 1 28 29
M V30 10 1 28 30
M V30 11 1 31 41
M V30 12 1 5 46
M V30 13 1 21 33
M V30 14 1 5 34
M V30 15 1 36 37
M V30 16 2 3 38
M V30 17 1 39 45
M V30 18 1 42 44
M V30 19 2 1 31
M V30 20 1 20 33
M V30 21 1 29 37
M V30 22 1 38 40
M V30 23 1 34 39
M V30 24 1 8 27
M V30 25 1 6 43
M V30 26 1 8 26
M V30 27 1 25 35
M V30 28 1 18 23
M V30 29 1 24 35
M V30 30 1 18 22
M V30 31 1 10 11
M V30 32 1 15 7
M V30 33 2 28 40
M V30 34 2 39 41
M V30 35 2 37 42
M V30 36 2 4 30
M V30 37 2 13 43
M V30 38 2 9 44
M V30 39 2 2 45
M V30 40 2 14 46
M V30 41 2 16 36
M V30 42 1 34 29
M V30 43 1 7 8
M V30 44 1 18 11
M V30 45 1 10 9
M V30 46 1 3 15
M V30 47 1 17 32
M V30 48 1 32 33
M V30 49 1 20 21
M V30 50 1 27 26
M V30 51 1 23 22
M V30 52 1 19 35
M V30 53 1 24 25
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 2 SUP 0 LABEL=H2
M V30 3 SUP 0 LABEL=H2
M V30 4 SUP 0 LABEL=H2
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
93.00000
> <Source>
2008007566_12_chem
$$$$
|
c1cc(C(c2ccc(OCC3CO3)cc2)C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1
|
[C][=C][C][Branch2][Branch1][N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][=C][C][=C][Ring2][Ring2][=Branch2][O][C][C][C][O][Ring1][Ring1]
|
InChI=1S/C38H38O8/c1-9-29(39-17-33-21-43-33)10-2-25(1)37(26-3-11-30(12-4-26)40-18-34-22-44-34)38(27-5-13-31(14-6-27)41-19-35-23-45-35)28-7-15-32(16-8-28)42-20-36-24-46-36/h1-16,33-38H,17-24H2
|
|
2008007718_10_chem
|
2008007718_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.21311 -0.73770 0.00000 0
M V30 2 C 4.21311 0.65574 0.00000 0
M V30 3 C 8.40984 4.77049 0.00000 0
M V30 4 C 9.85246 4.75410 0.00000 0
M V30 5 C 2.75410 2.13115 0.00000 0
M V30 6 C 1.27869 2.13115 0.00000 0
M V30 7 C 6.80328 -0.72131 0.00000 0
M V30 8 C 6.83607 0.65574 0.00000 0
M V30 9 C 3.49180 3.44262 0.00000 0
M V30 10 C 7.67213 3.45902 0.00000 0
M V30 11 C 9.88525 2.22951 0.00000 0
M V30 12 C 8.42623 2.21311 0.00000 0
M V30 13 C 5.49180 1.42623 0.00000 0
M V30 14 C 5.52459 -1.37705 0.00000 0
M V30 15 C 1.34426 4.68852 0.00000 0
M V30 16 C 0.57377 3.34426 0.00000 0
M V30 17 C 2.75410 4.72131 0.00000 0
M V30 18 C 10.60656 3.49180 0.00000 0
M V30 19 P 5.21311 3.81967 0.00000 0
M V30 20 O 5.08197 6.27869 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 5 6
M V30 2 1 7 8
M V30 3 1 9 19
M V30 4 1 19 10
M V30 5 1 11 12
M V30 6 1 19 13
M V30 7 1 1 14
M V30 8 1 15 16
M V30 9 1 3 10
M V30 10 1 2 13
M V30 11 1 4 18
M V30 12 1 9 17
M V30 13 2 17 15
M V30 14 2 16 6
M V30 15 2 5 9
M V30 16 2 4 3
M V30 17 2 18 11
M V30 18 2 10 12
M V30 19 2 13 8
M V30 20 2 2 1
M V30 21 2 14 7
M V30 22 2 20 19
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
61.00000
> <Source>
2008007718_10_chem
$$$$
|
O=P(c1ccccc1)(c1ccccc1)c1ccccc1
|
[O][=P][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C18H15OP/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
|
|
2008013527_122_chem
|
2008013527_122_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 32 2 0 0
M V30 BEGIN ATOM
M V30 1 C 0.31111 5.17778 0.00000 0
M V30 2 C 1.28889 5.17778 0.00000 0
M V30 3 C 0.82222 4.33333 0.00000 0
M V30 4 N 0.64444 3.57778 0.00000 0
M V30 5 C 1.66667 2.86667 0.00000 0
M V30 6 C 3.40000 2.88889 0.00000 0
M V30 7 N 2.33333 3.57778 0.00000 0
M V30 8 N 4.06667 3.57778 0.00000 0
M V30 9 C 5.06667 2.86667 0.00000 0
M V30 10 C 5.95556 3.37778 0.00000 0
M V30 11 N 3.17778 2.13333 0.00000 0
M V30 12 C 6.75556 2.91111 0.00000 0
M V30 13 C 7.44444 3.57778 0.00000 0
M V30 14 C 1.64444 1.95556 0.00000 0
M V30 15 C 6.75556 1.91111 0.00000 0
M V30 16 S 0.77778 1.46667 0.00000 0
M V30 17 C 5.93333 1.42222 0.00000 0
M V30 18 N 7.44444 1.64444 0.00000 0
M V30 19 C 8.48889 1.91111 0.00000 0
M V30 20 C 2.48889 1.42222 0.00000 0
M V30 21 C 9.35556 1.40000 0.00000 0
M V30 22 C 2.31111 0.51111 0.00000 0
M V30 23 N 9.13333 0.68889 0.00000 0
M V30 24 C 1.31111 0.40000 0.00000 0
M V30 25 C 7.66667 0.48889 0.00000 0
M V30 26 C 8.51111 -0.02222 0.00000 0
M V30 27 C 5.08889 1.91111 0.00000 0
M V30 28 N 8.02222 3.57778 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 3
M V30 4 1 3 4
M V30 5 1 5 4
M V30 6 1 6 7
M V30 7 1 6 8
M V30 8 1 8 9
M V30 9 1 9 10
M V30 10 1 12 13
M V30 11 1 5 14
M V30 12 1 12 15
M V30 13 1 14 16
M V30 14 1 17 27
M V30 15 1 15 18
M V30 16 1 18 19
M V30 17 1 11 20
M V30 18 1 19 21
M V30 19 1 20 22
M V30 20 1 21 23
M V30 21 1 16 24
M V30 22 1 18 25
M V30 23 1 25 26
M V30 24 1 23 26
M V30 25 2 7 5
M V30 26 2 10 12
M V30 27 2 6 11
M V30 28 2 9 27
M V30 29 2 14 20
M V30 30 2 15 17
M V30 31 2 22 24
M V30 32 3 13 28
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 2 SUP 0 ATOMS=(2 13 28) XBONDS=(1 10) LABEL=CN
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
45.00000
> <Source>
2008013527_122_chem
$$$$
|
N#Cc1cc(Nc2nc(NC3CC3)c3sccc3n2)ccc1N1CCNCC1
|
[N][#C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring2][N][C][C][N][C][C][Ring1][=Branch1]
|
InChI=1S/C20H21N7S/c21-12-13-11-15(3-4-17(13)27-8-6-22-7-9-27)24-20-25-16-5-10-28-18(16)19(26-20)23-14-1-2-14/h3-5,10-11,14,22H,1-2,6-9H2,(H2,23,24,25,26)
|
|
2008013527_148_chem
|
2008013527_148_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 31 1 0 0
M V30 BEGIN ATOM
M V30 1 C 7.53191 2.78723 0.00000 0
M V30 2 C 7.53191 1.87234 0.00000 0
M V30 3 C 2.63830 2.78723 0.00000 0
M V30 4 C 2.65957 1.85106 0.00000 0
M V30 5 N 1.65957 3.46809 0.00000 0
M V30 6 C 1.87234 4.17021 0.00000 0
M V30 7 O 9.76596 0.65957 0.00000 0
M V30 8 C 9.95745 1.40426 0.00000 0
M V30 9 N 8.14894 1.61702 0.00000 0
M V30 10 C 8.34043 0.46809 0.00000 0
M V30 11 C 1.04255 4.61702 0.00000 0
M V30 12 F 0.80851 5.78723 0.00000 0
M V30 13 C 9.12766 1.85106 0.00000 0
M V30 14 F 0.00000 5.31915 0.00000 0
M V30 15 F 0.00000 4.38298 0.00000 0
M V30 16 C 4.31915 2.78723 0.00000 0
M V30 17 C 5.89362 2.78723 0.00000 0
M V30 18 C 6.72340 3.25532 0.00000 0
M V30 19 C 3.44681 1.38298 0.00000 0
M V30 20 C 9.10638 0.00000 0.00000 0
M V30 21 C 5.91489 1.87234 0.00000 0
M V30 22 N 4.08511 2.06383 0.00000 0
M V30 23 C 3.29787 0.42553 0.00000 0
M V30 24 C 2.29787 0.42553 0.00000 0
M V30 25 C 6.72340 1.40426 0.00000 0
M V30 26 N 3.27660 3.46809 0.00000 0
M V30 27 S 1.76596 1.42553 0.00000 0
M V30 28 N 4.89362 3.46809 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 9 13
M V30 8 1 11 14
M V30 9 1 11 15
M V30 10 1 6 11
M V30 11 1 3 5
M V30 12 1 16 26
M V30 13 1 16 28
M V30 14 1 17 28
M V30 15 1 17 18
M V30 16 1 2 9
M V30 17 1 21 25
M V30 18 1 19 22
M V30 19 1 19 23
M V30 20 1 24 27
M V30 21 1 4 27
M V30 22 1 8 13
M V30 23 1 20 7
M V30 24 1 10 20
M V30 25 2 17 21
M V30 26 2 16 22
M V30 27 2 23 24
M V30 28 2 3 26
M V30 29 2 1 18
M V30 30 2 2 25
M V30 31 2 4 19
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
47.00000
> <Source>
2008013527_148_chem
$$$$
|
FC(F)(F)CNc1nc(Nc2ccc(N3CCOCC3)cc2)nc2ccsc12
|
[F][C][Branch1][C][F][Branch1][C][F][C][N][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][C][=C][S][C][Ring2][Ring1][=Branch1][=Ring1][Branch1]
|
InChI=1S/C18H18F3N5OS/c19-18(20,21)11-22-16-15-14(5-10-28-15)24-17(25-16)23-12-1-3-13(4-2-12)26-6-8-27-9-7-26/h1-5,10H,6-9,11H2,(H2,22,23,24,25)
|
|
2008013527_194_chem
|
2008013527_194_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.62222 1.48889 0.00000 0
M V30 2 C 7.64444 0.51111 0.00000 0
M V30 3 C 6.75556 2.93333 0.00000 0
M V30 4 C 6.75556 1.97778 0.00000 0
M V30 5 C 1.66667 2.00000 0.00000 0
M V30 6 N 0.60000 3.68889 0.00000 0
M V30 7 C 0.80000 4.48889 0.00000 0
M V30 8 N 9.15556 0.73333 0.00000 0
M V30 9 C 9.33333 1.44444 0.00000 0
M V30 10 C 0.33333 5.26667 0.00000 0
M V30 11 C 1.31111 5.26667 0.00000 0
M V30 12 C 5.04444 2.97778 0.00000 0
M V30 13 C 5.93333 3.44444 0.00000 0
M V30 14 S 0.71111 1.57778 0.00000 0
M V30 15 C 2.51111 1.46667 0.00000 0
M V30 16 C 5.88889 1.46667 0.00000 0
M V30 17 C 8.51111 1.97778 0.00000 0
M V30 18 C 8.48889 0.00000 0.00000 0
M V30 19 C 5.06667 2.00000 0.00000 0
M V30 20 N 3.17778 2.20000 0.00000 0
M V30 21 C 2.26667 0.44444 0.00000 0
M V30 22 C 1.31111 0.44444 0.00000 0
M V30 23 N 4.02222 3.68889 0.00000 0
M V30 24 N 2.33333 3.68889 0.00000 0
M V30 25 C 1.68889 2.91111 0.00000 0
M V30 26 C 3.33333 2.93333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 25 5
M V30 4 1 6 7
M V30 5 1 8 9
M V30 6 1 7 10
M V30 7 1 7 11
M V30 8 1 10 11
M V30 9 1 25 6
M V30 10 1 23 26
M V30 11 1 12 23
M V30 12 1 12 13
M V30 13 1 5 14
M V30 14 1 15 20
M V30 15 1 15 21
M V30 16 1 14 22
M V30 17 1 16 19
M V30 18 1 1 4
M V30 19 1 1 17
M V30 20 1 9 17
M V30 21 1 2 18
M V30 22 1 18 8
M V30 23 2 12 19
M V30 24 2 26 20
M V30 25 2 21 22
M V30 26 2 25 24
M V30 27 2 3 13
M V30 28 2 5 15
M V30 29 2 4 16
M V30 30 1 26 24
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
45.00000
> <Source>
2008013527_194_chem
$$$$
|
c1cc2nc(Nc3ccc(C4CCNCC4)cc3)nc(NC3CC3)c2s1
|
[C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][S][Ring2][Ring1][#Branch2]
|
InChI=1S/C20H23N5S/c1-3-16(4-2-13(1)14-7-10-21-11-8-14)23-20-24-17-9-12-26-18(17)19(25-20)22-15-5-6-15/h1-4,9,12,14-15,21H,5-8,10-11H2,(H2,22,23,24,25)
|
|
2008013527_79_chem
|
2008013527_79_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 33 1 0 0
M V30 BEGIN ATOM
M V30 1 C 1.82927 5.12195 0.00000 0
M V30 2 C 1.82927 4.07317 0.00000 0
M V30 3 C 8.29268 3.53659 0.00000 0
M V30 4 C 8.29268 2.48780 0.00000 0
M V30 5 C 7.36585 5.12195 0.00000 0
M V30 6 C 7.36585 4.04878 0.00000 0
M V30 7 N 0.65854 5.92683 0.00000 0
M V30 8 C 0.90244 6.68293 0.00000 0
M V30 9 N 9.02439 2.17073 0.00000 0
M V30 10 C 9.26829 0.82927 0.00000 0
M V30 11 C 0.41463 7.65854 0.00000 0
M V30 12 C 1.39024 7.65854 0.00000 0
M V30 13 S 0.78049 3.65854 0.00000 0
M V30 14 C 2.73171 3.48780 0.00000 0
M V30 15 C 2.53659 2.51220 0.00000 0
M V30 16 C 1.43902 2.41463 0.00000 0
M V30 17 C 3.65854 5.14634 0.00000 0
M V30 18 C 5.51220 5.09756 0.00000 0
M V30 19 C 6.46341 5.65854 0.00000 0
M V30 20 C 6.41463 3.53659 0.00000 0
M V30 21 C 10.14634 3.53659 0.00000 0
M V30 22 C 10.17073 2.48780 0.00000 0
M V30 23 C 5.51220 4.07317 0.00000 0
M V30 24 N 3.48780 4.34146 0.00000 0
M V30 25 N 2.56098 5.92683 0.00000 0
M V30 26 N 4.41463 5.92683 0.00000 0
M V30 27 O 9.02439 4.31707 0.00000 0
M V30 28 O 8.09756 0.53659 0.00000 0
M V30 29 C 10.24390 0.19512 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 8 11
M V30 7 1 8 12
M V30 8 1 1 7
M V30 9 1 2 13
M V30 10 1 14 24
M V30 11 1 14 15
M V30 12 1 13 16
M V30 13 1 17 25
M V30 14 1 17 26
M V30 15 1 18 26
M V30 16 1 18 19
M V30 17 1 20 23
M V30 18 1 3 6
M V30 19 1 3 27
M V30 20 1 21 27
M V30 21 1 21 22
M V30 22 1 22 9
M V30 23 1 4 9
M V30 24 1 10 29
M V30 25 1 11 12
M V30 26 2 18 23
M V30 27 2 17 24
M V30 28 2 1 25
M V30 29 2 2 14
M V30 30 2 5 19
M V30 31 2 6 20
M V30 32 2 10 28
M V30 33 2 16 15
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
41.00000
> <Source>
2008013527_79_chem
$$$$
|
CC(=O)N1CCOC(c2ccc(Nc3nc(NC4CC4)c4sccc4n3)cc2)C1
|
[C][C][=Branch1][C][=O][N][C][C][O][C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][S][C][=C][C][Ring1][Branch1][=N][Ring1][=N][C][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch2]
|
InChI=1S/C21H23N5O2S/c1-13(27)26-9-10-28-18(12-26)14-2-4-16(5-3-14)23-21-24-17-8-11-29-19(17)20(25-21)22-15-6-7-15/h2-5,8,11,15,18H,6-7,9-10,12H2,1H3,(H2,22,23,24,25)
|
|
2008013664_32_chem
|
2008013664_32_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 0 0 0
M V30 BEGIN ATOM
M V30 1 C 13.65169 4.15730 0.00000 0
M V30 2 C 13.73034 0.57303 0.00000 0
M V30 3 C 7.77528 5.93258 0.00000 0
M V30 4 C 5.49438 4.50562 0.00000 0
M V30 5 C 7.76404 4.51685 0.00000 0
M V30 6 O 8.80899 4.22472 0.00000 0
M V30 7 C 6.62921 3.86517 0.00000 0
M V30 8 C 13.29213 3.60674 0.00000 0
M V30 9 C 11.98876 3.60674 0.00000 0
M V30 10 C 6.62921 2.24719 0.00000 0
M V30 11 C 11.39326 2.42697 0.00000 0
M V30 12 C 9.88764 2.59551 0.00000 0
M V30 13 C 13.94382 2.48315 0.00000 0
M V30 14 O 14.73034 2.67416 0.00000 0
M V30 15 C 7.76404 1.59551 0.00000 0
M V30 16 P 8.87640 2.57303 0.00000 0
M V30 17 C 11.96629 1.30337 0.00000 0
M V30 18 C 13.35955 1.30337 0.00000 0
M V30 19 C 5.51685 0.28090 0.00000 0
M V30 20 C 7.77528 0.26966 0.00000 0
M V30 21 C 6.62921 6.59551 0.00000 0
M V30 22 C 5.49438 5.91011 0.00000 0
M V30 23 C 5.51685 1.57303 0.00000 0
M V30 24 C 6.67416 -0.38202 0.00000 0
M V30 25 C 14.23596 0.95506 0.00000 0
M V30 26 C 13.95506 0.16854 0.00000 0
M V30 27 C 13.15730 0.19101 0.00000 0
M V30 28 C 14.06742 3.84270 0.00000 0
M V30 29 C 13.83146 4.52809 0.00000 0
M V30 30 C 13.16854 4.56180 0.00000 0
M V30 31 O 9.13483 1.51685 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 21 3
M V30 2 1 4 22
M V30 3 2 3 5
M V30 4 1 5 6
M V30 5 1 1 29
M V30 6 1 7 5
M V30 7 1 1 30
M V30 8 1 8 1
M V30 9 1 8 9
M V30 10 1 6 16
M V30 11 1 7 10
M V30 12 2 9 11
M V30 13 1 16 12
M V30 14 1 10 15
M V30 15 1 16 15
M V30 16 2 16 31
M V30 17 1 13 18
M V30 18 2 17 18
M V30 19 1 23 19
M V30 20 2 15 20
M V30 21 1 18 2
M V30 22 1 2 27
M V30 23 1 2 26
M V30 24 2 21 22
M V30 25 2 4 7
M V30 26 2 8 13
M V30 27 2 10 23
M V30 28 2 19 24
M V30 29 1 12 11
M V30 30 1 1 28
M V30 31 1 2 25
M V30 32 1 11 17
M V30 33 1 20 24
M V30 34 1 13 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
89.00000
> <Source>
2008013664_32_chem
$$$$
|
CC(C)(C)c1cc(CP2(=O)Oc3ccccc3-c3ccccc32)cc(C(C)(C)C)c1O
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=Branch2][C][P][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][O]
|
InChI=1S/C27H31O3P/c1-26(2,3)21-15-18(16-22(25(21)28)27(4,5)6)17-31(29)24-14-10-8-12-20(24)19-11-7-9-13-23(19)30-31/h7-16,28H,17H2,1-6H3
|
|
2008013708_5_chem
|
2008013708_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.97778 1.71111 0.00000 0
M V30 2 C 3.71111 2.17778 0.00000 0
M V30 3 C 4.53333 1.73333 0.00000 0
M V30 4 O 5.48889 2.62222 0.00000 0
M V30 5 C 1.40000 0.82222 0.00000 0
M V30 6 C 4.51111 0.84444 0.00000 0
M V30 7 C 9.93333 0.91111 0.00000 0
M V30 8 C 10.26667 2.33333 0.00000 0
M V30 9 C 9.06667 0.91111 0.00000 0
M V30 10 C 2.97778 0.82222 0.00000 0
M V30 11 C 3.73333 0.37778 0.00000 0
M V30 12 C 5.51111 0.31111 0.00000 0
M V30 13 N 7.11111 0.31111 0.00000 0
M V30 14 C 8.62222 0.13333 0.00000 0
M V30 15 C 9.02222 -0.60000 0.00000 0
M V30 16 C 9.95556 -0.66667 0.00000 0
M V30 17 C 2.20000 2.13333 0.00000 0
M V30 18 C 1.40000 1.66667 0.00000 0
M V30 19 C 2.17778 0.35556 0.00000 0
M V30 20 C 10.42222 0.13333 0.00000 0
M V30 21 O 5.51111 -1.24444 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 17
M V30 2 1 1 2
M V30 3 1 3 4
M V30 4 1 5 18
M V30 5 1 3 6
M V30 6 1 7 8
M V30 7 1 7 9
M V30 8 1 10 19
M V30 9 1 10 11
M V30 10 1 6 12
M V30 11 1 12 13
M V30 12 1 14 15
M V30 13 1 16 20
M V30 14 2 17 18
M V30 15 2 3 2
M V30 16 2 1 10
M V30 17 2 5 19
M V30 18 2 6 11
M V30 19 2 14 9
M V30 20 2 7 20
M V30 21 2 12 21
M V30 22 2 15 16
M V30 23 1 13 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
45.00000
> <Source>
2008013708_5_chem
$$$$
|
Cc1cccc(NC(=O)c2cc3ccccc3cc2O)c1
|
[C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][O][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C18H15NO2/c1-12-5-4-8-15(9-12)19-18(21)16-10-13-6-2-3-7-14(13)11-17(16)20/h2-11,20H,1H3,(H,19,21)
|
|
2008015393_17_chem
|
2008015393_17_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 25 2 0 0
M V30 BEGIN ATOM
M V30 1 C 5.37615 1.16514 0.00000 0
M V30 2 C 4.12844 1.16514 0.00000 0
M V30 3 C 4.11927 3.39450 0.00000 0
M V30 4 C 5.36697 3.38532 0.00000 0
M V30 5 C 6.02752 2.28440 0.00000 0
M V30 6 C 7.30275 2.28440 0.00000 0
M V30 7 C 9.22018 3.40367 0.00000 0
M V30 8 C 9.22018 1.17431 0.00000 0
M V30 9 C 3.45872 2.28440 0.00000 0
M V30 10 O 2.05505 2.71560 0.00000 0
M V30 11 C 9.73394 0.24771 0.00000 0
M V30 12 C 9.71560 4.70642 0.00000 0
M V30 13 C 1.94495 4.00917 0.00000 0
M V30 14 O 3.08257 4.52294 0.00000 0
M V30 15 N 7.77064 3.59633 0.00000 0
M V30 16 N 9.74312 2.48624 0.00000 0
M V30 17 N 7.78899 1.36697 0.00000 0
M V30 18 Cl 10.23853 4.70642 0.00000 0
M V30 19 Cl 10.24771 0.24771 0.00000 0
M V30 20 Cl 10.23853 4.70642 0.00000 0
M V30 21 Cl 10.23853 4.70642 0.00000 0
M V30 22 Cl 10.24771 0.24771 0.00000 0
M V30 23 Cl 10.24771 0.24771 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 3 4
M V30 3 2 7 15
M V30 4 1 8 17
M V30 5 1 9 10
M V30 6 1 3 9
M V30 7 2 1 5
M V30 8 2 2 9
M V30 9 1 4 5
M V30 10 1 8 11
M V30 11 1 7 12
M V30 12 1 7 16
M V30 13 2 8 16
M V30 14 1 10 13
M V30 15 1 3 14
M V30 16 1 6 15
M V30 17 1 13 14
M V30 18 2 6 17
M V30 19 1 5 6
M V30 20 1 12 18
M V30 21 1 12 20
M V30 22 1 12 21
M V30 23 1 11 19
M V30 24 1 11 22
M V30 25 1 11 23
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 12 18 20 21) XBONDS=(1 11) LABEL=CCl3
M V30 2 SUP 0 ATOMS=(4 11 19 22 23) XBONDS=(1 10) LABEL=CCl3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
109.00000
> <Source>
2008015393_17_chem
$$$$
|
ClC(Cl)(Cl)c1nc(-c2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1
|
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][Ring2][Ring1][Ring1]
|
InChI=1S/C12H5Cl6N3O2/c13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)5-1-2-6-7(3-5)23-4-22-6/h1-3H,4H2
|
|
2008016073_7_chem
|
2008016073_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.35000 -0.72500 0.00000 0
M V30 2 C 3.20000 -1.27500 0.00000 0
M V30 3 O 4.10000 -0.50000 0.00000 0
M V30 4 C 5.35000 -1.32500 0.00000 0
M V30 5 O 3.07500 -2.27500 0.00000 0
M V30 6 C 7.40000 -1.30000 0.00000 0
M V30 7 O 8.17500 -0.50000 0.00000 0
M V30 8 C 10.42500 -0.72500 0.00000 0
M V30 9 C 9.50000 -1.27500 0.00000 0
M V30 10 C 2.27500 -0.72500 0.00000 0
M V30 11 C 5.47500 0.20000 0.00000 0
M V30 12 C 7.20000 0.10000 0.00000 0
M V30 13 C 9.42500 -2.57500 0.00000 0
M V30 14 C 11.52500 -1.42500 0.00000 0
M V30 15 C 1.20000 -1.40000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 10
M V30 2 1 3 4
M V30 3 1 1 4
M V30 4 1 1 6
M V30 5 1 6 7
M V30 6 1 8 9
M V30 7 2 10 15
M V30 8 2 2 5
M V30 9 1 2 3
M V30 10 1 11 1
M V30 11 1 1 12
M V30 12 1 7 9
M V30 13 2 9 13
M V30 14 2 8 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
40.00000
> <Source>
2008016073_7_chem
$$$$
|
C=CC(=C)OCC(C)(C)COC(=O)C=C
|
[C][=C][C][=Branch1][C][=C][O][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C]
|
InChI=1S/C12H18O3/c1-6-10(3)14-8-12(4,5)9-15-11(13)7-2/h6-7H,1-3,8-9H2,4-5H3
|
|
2008016422_6_chem
|
2008016422_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 5 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.28571 5.28571 0.00000 0
M V30 2 C 6.92857 5.28571 0.00000 0
M V30 3 O 2.14286 0.92857 0.00000 0
M V30 4 O 6.85714 0.85714 0.00000 0
M V30 5 C 0.35714 4.35714 0.00000 0
M V30 6 C 10.78571 4.28571 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 1 2
M V30 3 2 1 3
M V30 4 2 2 4
M V30 5 1 6 2
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
14.00000
> <Source>
2008016422_6_chem
$$$$
|
CC(=O)C(C)=O
|
[C][C][=Branch1][C][=O][C][Branch1][C][C][=O]
|
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
|
|
2008019241_114_chem
|
2008019241_114_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 1 0 0
M V30 BEGIN ATOM
M V30 1 C 3.00000 6.64706 0.00000 0
M V30 2 C 4.00000 5.47059 0.00000 0
M V30 3 N 2.97059 5.29412 0.00000 0
M V30 4 C 4.82353 4.97059 0.00000 0
M V30 5 O 4.61765 4.23529 0.00000 0
M V30 6 N 5.50000 3.70588 0.00000 0
M V30 7 C 4.79412 2.05882 0.00000 0
M V30 8 C 5.64706 2.52941 0.00000 0
M V30 9 C 6.55882 2.05882 0.00000 0
M V30 10 N 7.17647 2.64706 0.00000 0
M V30 11 C 8.14706 1.88235 0.00000 0
M V30 12 S 8.97059 2.55882 0.00000 0
M V30 13 C 0.97059 1.88235 0.00000 0
M V30 14 C 0.44118 1.14706 0.00000 0
M V30 15 C 1.32353 1.14706 0.00000 0
M V30 16 C 3.05882 1.08824 0.00000 0
M V30 17 C 9.70588 1.58824 0.00000 0
M V30 18 F 10.52941 1.88235 0.00000 0
M V30 19 N 8.08824 1.17647 0.00000 0
M V30 20 C 2.52941 5.88235 0.00000 0
M V30 21 N 3.79412 6.61765 0.00000 0
M V30 22 C 3.85294 2.55882 0.00000 0
M V30 23 C 3.05882 2.05882 0.00000 0
M V30 24 C 4.79412 1.05882 0.00000 0
M V30 25 O 6.29412 1.29412 0.00000 0
M V30 26 C 9.23529 0.73529 0.00000 0
M V30 27 C 3.88235 0.58824 0.00000 0
M V30 28 C 3.00000 3.97059 0.00000 0
M V30 29 O 1.50000 0.02941 0.00000 0
M V30 30 S 2.05882 0.85294 0.00000 0
M V30 31 O 2.47059 0.02941 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 21
M V30 2 1 20 3
M V30 3 1 2 3
M V30 4 1 2 4
M V30 5 1 3 28
M V30 6 1 4 5
M V30 7 1 5 6
M V30 8 1 7 22
M V30 9 1 7 8
M V30 10 1 8 9
M V30 11 1 9 10
M V30 12 1 10 11
M V30 13 1 11 12
M V30 14 1 13 14
M V30 15 1 13 15
M V30 16 1 16 23
M V30 17 1 12 17
M V30 18 1 17 18
M V30 19 1 14 15
M V30 20 1 19 26
M V30 21 2 1 20
M V30 22 2 2 21
M V30 23 2 6 8
M V30 24 2 25 9
M V30 25 2 19 11
M V30 26 2 17 26
M V30 27 2 16 27
M V30 28 2 30 29
M V30 29 2 31 30
M V30 30 1 15 30
M V30 31 1 16 30
M V30 32 1 27 24
M V30 33 2 22 23
M V30 34 2 7 24
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
34.00000
> <Source>
2008019241_114_chem
$$$$
|
Cn1ccnc1CO/N=C(/C(=O)Nc1ncc(F)s1)c1ccc(S(=O)(=O)C2CC2)cc1
|
[C][N][C][=C][N][=C][Ring1][Branch1][C][O][/N][=C][Branch1][S][/C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][F][S][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N]
|
InChI=1S/C19H18FN5O4S2/c1-25-9-8-21-16(25)11-29-24-17(18(26)23-19-22-10-15(20)30-19)12-2-4-13(5-3-12)31(27,28)14-6-7-14/h2-5,8-10,14H,6-7,11H2,1H3,(H,22,23,26)/b24-17+
|
|
2008019241_372_chem
|
2008019241_372_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.07407 3.88889 0.00000 0
M V30 2 C 7.74074 4.18519 0.00000 0
M V30 3 C 5.62963 2.22222 0.00000 0
M V30 4 S 3.66667 2.59259 0.00000 0
M V30 5 C 8.85185 2.96296 0.00000 0
M V30 6 C 8.37037 1.37037 0.00000 0
M V30 7 C 3.40741 3.85185 0.00000 0
M V30 8 N 1.55556 4.74074 0.00000 0
M V30 9 N 4.51852 5.22222 0.00000 0
M V30 10 N 6.44444 1.37037 0.00000 0
M V30 11 O 9.11111 0.44444 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 4 7
M V30 5 1 1 9
M V30 6 1 3 10
M V30 7 2 1 3
M V30 8 2 2 5
M V30 9 2 6 10
M V30 10 2 7 9
M V30 11 1 8 7
M V30 12 1 6 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
27.00000
> <Source>
2008019241_372_chem
$$$$
|
Nc1nc2ccc(O)nc2s1
|
[N][C][=N][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][S][Ring1][#Branch2]
|
InChI=1S/C6H5N3OS/c7-6-8-3-1-2-4(10)9-5(3)11-6/h1-2H,(H2,7,8)(H,9,10)
|
|
2008019277_21_chem
|
2008019277_21_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 29 3 0 0
M V30 BEGIN ATOM
M V30 1 C 5.38710 3.74194 0.00000 0
M V30 2 O 4.16129 4.54839 0.00000 0
M V30 3 C 5.41935 2.54839 0.00000 0
M V30 4 C 9.09677 2.61290 0.00000 0
M V30 5 C 4.45161 2.03226 0.00000 0
M V30 6 N 7.19355 2.80645 0.00000 0
M V30 7 C 8.12903 2.09677 0.00000 0
M V30 8 C 6.41935 0.87097 0.00000 0
M V30 9 O 6.16129 4.54839 0.00000 0
M V30 10 C 10.12903 0.93548 0.00000 0
M V30 11 C 4.41935 0.87097 0.00000 0
M V30 12 N 3.35484 0.25806 0.00000 0
M V30 13 C 5.38710 0.29032 0.00000 0
M V30 14 F 7.22581 0.51613 0.00000 0
M V30 15 C 9.09677 0.32258 0.00000 0
M V30 16 N 5.00000 -0.67742 0.00000 0
M V30 17 C 6.41935 2.00000 0.00000 0
M V30 18 C 10.12903 2.09677 0.00000 0
M V30 19 C 8.12903 0.90323 0.00000 0
M V30 20 C 3.58065 4.51613 0.00000 0
M V30 21 C 3.96774 -1.00000 0.00000 0
M V30 22 C 9.09677 3.70968 0.00000 0
M V30 23 C 11.41935 0.64516 0.00000 0
M V30 24 O 10.80645 0.61290 0.00000 0
M V30 25 F 12.03226 0.64516 0.00000 0
M V30 26 F 12.03226 0.64516 0.00000 0
M V30 27 F 12.03226 0.64516 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 4 22
M V30 3 1 3 5
M V30 4 1 6 17
M V30 5 1 6 7
M V30 6 1 4 7
M V30 7 1 10 18
M V30 8 1 11 12
M V30 9 1 11 13
M V30 10 1 14 8
M V30 11 1 15 19
M V30 12 1 13 16
M V30 13 1 12 21
M V30 14 2 1 9
M V30 15 2 3 17
M V30 16 2 4 18
M V30 17 2 5 11
M V30 18 2 7 19
M V30 19 2 8 13
M V30 20 2 10 15
M V30 21 2 16 21
M V30 22 1 24 10
M V30 23 1 2 1
M V30 24 1 8 17
M V30 25 1 24 23
M V30 26 1 23 25
M V30 27 1 23 26
M V30 28 1 23 27
M V30 29 1 20 2
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 2 SUP 0 ATOMS=(5 24 23 25 26 27) XBONDS=(1 22) LABEL=OCF3
M V30 3 SUP 0 ATOMS=(2 20 2) XBONDS=(1 23) LABEL=H3CO
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
31.00000
> <Source>
2008019277_21_chem
$$$$
|
COC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccc(OC(F)(F)F)cc1C
|
[C][O][C][=Branch1][C][=O][C][=C][C][NH1][C][=N][C][=Ring1][Branch1][C][Branch1][C][F][=C][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C]
|
InChI=1S/C17H13F4N3O3/c1-8-5-9(27-17(19,20)21)3-4-11(8)24-14-10(16(25)26-2)6-12-15(13(14)18)23-7-22-12/h3-7,24H,1-2H3,(H,22,23)
|
|
2008019368_21_chem
|
2008019368_21_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 33 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.94444 0.57407 0.00000 0
M V30 2 C 4.07407 -0.26852 0.00000 0
M V30 3 O 1.35185 4.91667 0.00000 0
M V30 4 C 2.51852 4.12037 0.00000 0
M V30 5 C 4.51852 4.11111 0.00000 0
M V30 6 C 7.52778 4.71296 0.00000 0
M V30 7 C 6.53704 4.12037 0.00000 0
M V30 8 C 8.54630 4.12037 0.00000 0
M V30 9 O 9.35185 4.90741 0.00000 0
M V30 10 C 2.51852 2.95370 0.00000 0
M V30 11 C 4.50926 2.96296 0.00000 0
M V30 12 C 6.52778 2.96296 0.00000 0
M V30 13 C 8.54630 2.97222 0.00000 0
M V30 14 C 3.52778 2.36111 0.00000 0
M V30 15 C 5.53704 2.37037 0.00000 0
M V30 16 C 7.54630 2.37037 0.00000 0
M V30 17 C 4.58333 1.68519 0.00000 0
M V30 18 C 6.46296 1.69444 0.00000 0
M V30 19 C 3.48148 2.00000 0.00000 0
M V30 20 C 7.58333 1.92593 0.00000 0
M V30 21 C 2.63889 1.12037 0.00000 0
M V30 22 C 6.09259 0.57407 0.00000 0
M V30 23 C 8.01852 -0.04630 0.00000 0
M V30 24 C 6.88889 -0.29630 0.00000 0
M V30 25 C 3.50926 4.69444 0.00000 0
M V30 26 C 8.34259 1.08333 0.00000 0
M V30 27 C 0.51852 4.10185 0.00000 0
M V30 28 C 10.56481 4.10185 0.00000 0
M V30 29 C 2.99074 0.04630 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 3 27
M V30 3 1 3 4
M V30 4 1 25 5
M V30 5 2 6 7
M V30 6 1 6 8
M V30 7 1 8 9
M V30 8 2 5 11
M V30 9 2 8 13
M V30 10 2 10 14
M V30 11 1 14 11
M V30 12 1 12 15
M V30 13 2 12 16
M V30 14 1 15 17
M V30 15 1 15 18
M V30 16 2 17 19
M V30 17 1 1 17
M V30 18 1 26 23
M V30 19 2 23 24
M V30 20 2 4 25
M V30 21 2 20 26
M V30 22 1 9 28
M V30 23 2 18 22
M V30 24 1 7 12
M V30 25 1 16 13
M V30 26 1 29 2
M V30 27 1 21 19
M V30 28 1 1 22
M V30 29 1 22 24
M V30 30 1 18 20
M V30 31 1 4 10
M V30 32 2 21 29
M V30 33 1 11 15
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
108.00000
> <Source>
2008019368_21_chem
$$$$
|
COc1ccc(C2(c3ccc(OC)cc3)c3ccccc3-c3ccccc32)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O]
|
InChI=1S/C27H22O2/c1-28-21-15-11-19(12-16-21)27(20-13-17-22(29-2)18-14-20)25-9-5-3-7-23(25)24-8-4-6-10-26(24)27/h3-18H,1-2H3
|
|
2008019408_4_chem
|
2008019408_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.28125 3.00000 0.00000 0
M V30 2 C 7.40625 3.03125 0.00000 0
M V30 3 P 4.90625 3.06250 0.00000 0
M V30 4 O 4.87500 5.53125 0.00000 0
M V30 5 O 7.40625 0.50000 0.00000 0
M V30 6 O 2.37500 0.50000 0.00000 0
M V30 7 C 0.31250 2.50000 0.00000 0
M V30 8 C 10.31250 2.56250 0.00000 0
M V30 9 C 5.25000 -0.09375 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 2 3
M V30 3 2 4 3
M V30 4 2 2 5
M V30 5 1 2 8
M V30 6 1 1 7
M V30 7 2 1 6
M V30 8 1 3 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
32.00000
> <Source>
2008019408_4_chem
$$$$
|
CC(=O)P(C)(=O)C(C)=O
|
[C][C][=Branch1][C][=O][P][Branch1][C][C][=Branch1][C][=O][C][Branch1][C][C][=O]
|
InChI=1S/C5H9O3P/c1-4(6)9(3,8)5(2)7/h1-3H3
|
|
2008021624_17_chem
|
2008021624_17_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 9 0 0 0
M V30 BEGIN ATOM
M V30 1 C 25.19048 3.35714 0.00000 0
M V30 2 C 27.40476 3.35714 0.00000 0
M V30 3 C 23.83333 1.00000 0.00000 0
M V30 4 C 28.59524 1.00000 0.00000 0
M V30 5 P 30.30952 1.47619 0.00000 0
M V30 6 O 32.73810 1.59524 0.00000 0
M V30 7 C 25.23810 -1.35714 0.00000 0
M V30 8 C 27.45238 -1.35714 0.00000 0
M V30 9 O 30.30952 -1.30952 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 2 1 3
M V30 3 2 2 4
M V30 4 1 4 5
M V30 5 1 3 7
M V30 6 1 4 8
M V30 7 2 7 8
M V30 8 2 5 9
M V30 9 1 5 6
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
42.00000
> <Source>
2008021624_17_chem
$$$$
|
O=[PH](O)c1ccccc1
|
[O][=PH1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C6H7O2P/c7-9(8)6-4-2-1-3-5-6/h1-5,9H,(H,7,8)
|
|
2008024650_8_chem
|
2008024650_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 33 2 0 0
M V30 BEGIN ATOM
M V30 1 C 0.95349 9.90698 0.00000 0
M V30 2 C 2.53488 9.90698 0.00000 0
M V30 3 C 5.58140 9.86047 0.00000 0
M V30 4 C 7.18605 9.86047 0.00000 0
M V30 5 C 0.16279 8.55814 0.00000 0
M V30 6 C 3.32558 8.55814 0.00000 0
M V30 7 C 7.97674 8.55814 0.00000 0
M V30 8 C 0.97674 7.09302 0.00000 0
M V30 9 C 2.48837 7.18605 0.00000 0
M V30 10 C 5.62791 7.16279 0.00000 0
M V30 11 C 7.16279 7.16279 0.00000 0
M V30 12 C 0.20930 5.79070 0.00000 0
M V30 13 C 3.23256 5.83721 0.00000 0
M V30 14 C 4.86047 5.81395 0.00000 0
M V30 15 O 2.95349 3.44186 0.00000 0
M V30 16 C 8.04651 5.79070 0.00000 0
M V30 17 C 7.30233 4.46512 0.00000 0
M V30 18 C 2.46512 4.46512 0.00000 0
M V30 19 C 5.72093 4.48837 0.00000 0
M V30 20 O 4.53488 3.46512 0.00000 0
M V30 21 C 2.53488 1.76744 0.00000 0
M V30 22 C 5.62791 1.67442 0.00000 0
M V30 23 C 3.09302 0.62791 0.00000 0
M V30 24 C 4.60465 0.62791 0.00000 0
M V30 25 C 4.83721 8.51163 0.00000 0
M V30 26 C 0.93023 4.44186 0.00000 0
M V30 27 Cl 6.11628 0.67442 0.00000 0
M V30 28 Cl 1.30233 0.62791 0.00000 0
M V30 29 O 2.27907 0.62791 0.00000 0
M V30 30 O 5.37209 0.62791 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 2 1 5
M V30 4 2 2 6
M V30 5 2 4 7
M V30 6 1 5 8
M V30 7 1 6 9
M V30 8 1 10 25
M V30 9 1 7 11
M V30 10 1 8 12
M V30 11 1 9 13
M V30 12 1 10 14
M V30 13 1 11 16
M V30 14 1 13 14
M V30 15 2 16 17
M V30 16 1 18 26
M V30 17 1 17 19
M V30 18 1 15 18
M V30 19 1 19 20
M V30 20 1 15 21
M V30 21 1 20 22
M V30 22 1 21 23
M V30 23 1 22 24
M V30 24 2 3 25
M V30 25 2 8 9
M V30 26 2 10 11
M V30 27 2 12 26
M V30 28 2 13 18
M V30 29 2 14 19
M V30 30 2 24 30
M V30 31 1 24 27
M V30 32 2 23 29
M V30 33 1 23 28
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 24 30 27) XBONDS=(1 23) LABEL=COCl
M V30 2 SUP 0 ATOMS=(3 28 29 23) XBONDS=(1 22) LABEL=ClOC
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
43.00000
> <Source>
2008024650_8_chem
$$$$
|
O=C(Cl)COc1ccc2ccccc2c1-c1c(OCC(=O)Cl)ccc2ccccc12
|
[O][=C][Branch1][C][Cl][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][Branch2][O][C][C][=Branch1][C][=O][Cl][C][=C][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1]
|
InChI=1S/C24H16Cl2O4/c25-21(27)13-29-19-11-9-15-5-1-3-7-17(15)23(19)24-18-8-4-2-6-16(18)10-12-20(24)30-14-22(26)28/h1-12H,13-14H2
|
|
2008024694_6_chem
|
2008024694_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 2.62037 3.12963 0.00000 0
M V30 2 C 3.42593 3.12037 0.00000 0
M V30 3 O 0.83333 3.35185 0.00000 0
M V30 4 C 7.26852 1.87037 0.00000 0
M V30 5 C 8.06481 1.87037 0.00000 0
M V30 6 C 5.74074 3.11111 0.00000 0
M V30 7 C 4.97222 3.11111 0.00000 0
M V30 8 C 5.75000 1.87037 0.00000 0
M V30 9 C 4.98148 1.87037 0.00000 0
M V30 10 C 4.55556 2.49074 0.00000 0
M V30 11 O 3.67593 2.63889 0.00000 0
M V30 12 C 9.26852 1.21296 0.00000 0
M V30 13 O 8.35185 1.44444 0.00000 0
M V30 14 C 4.95370 4.33333 0.00000 0
M V30 15 C 5.76852 4.33333 0.00000 0
M V30 16 C 1.48148 3.75000 0.00000 0
M V30 17 C 4.56481 3.73148 0.00000 0
M V30 18 C 2.59259 0.45370 0.00000 0
M V30 19 C 2.22222 1.06481 0.00000 0
M V30 20 C 6.11111 2.50000 0.00000 0
M V30 21 C 8.46296 2.47222 0.00000 0
M V30 22 C 2.25000 -0.14815 0.00000 0
M V30 23 C 8.41667 5.19444 0.00000 0
M V30 24 C 8.38889 3.96296 0.00000 0
M V30 25 C 8.04630 4.54630 0.00000 0
M V30 26 C 2.23148 2.53704 0.00000 0
M V30 27 O 6.70370 2.54630 0.00000 0
M V30 28 O 2.10185 3.88889 0.00000 0
M V30 29 O 2.50926 1.99074 0.00000 0
M V30 30 C 9.60185 0.61111 0.00000 0
M V30 31 C 1.09259 4.38889 0.00000 0
M V30 32 C 6.12037 3.70370 0.00000 0
M V30 33 O 9.38889 2.25926 0.00000 0
M V30 34 C 0.29630 4.37037 0.00000 0
M V30 35 C 2.62037 -0.76852 0.00000 0
M V30 36 C 10.40741 0.61111 0.00000 0
M V30 37 C 8.06481 5.84259 0.00000 0
M V30 38 O 8.06481 3.37963 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 4 5
M V30 3 1 6 7
M V30 4 1 8 9
M V30 5 1 12 13
M V30 6 2 14 15
M V30 7 1 16 31
M V30 8 1 14 17
M V30 9 1 18 19
M V30 10 1 12 30
M V30 11 2 8 20
M V30 12 1 5 21
M V30 13 1 23 37
M V30 14 1 6 20
M V30 15 1 24 25
M V30 16 1 1 26
M V30 17 1 20 27
M V30 18 2 9 10
M V30 19 1 18 22
M V30 20 1 1 28
M V30 21 1 15 32
M V30 22 1 7 10
M V30 23 1 23 25
M V30 24 1 2 11
M V30 25 1 19 29
M V30 26 2 31 34
M V30 27 2 6 32
M V30 28 2 7 17
M V30 29 2 3 16
M V30 30 1 16 28
M V30 31 1 26 29
M V30 32 1 22 35
M V30 33 1 10 11
M V30 34 1 38 24
M V30 35 1 38 21
M V30 36 1 27 4
M V30 37 1 5 13
M V30 38 2 33 12
M V30 39 2 30 36
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
108.00000
> <Source>
2008024694_6_chem
$$$$
|
C=CC(=O)OC(COCCCC)COc1ccc(OCC(COCCCC)OC(=O)C=C)c2ccccc12
|
[C][=C][C][=Branch1][C][=O][O][C][Branch1][#Branch1][C][O][C][C][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][Branch1][#Branch1][C][O][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring2][Ring1][Branch2][Ring1][=Branch1]
|
InChI=1S/C30H40O8/c1-5-9-17-33-19-23(37-29(31)7-3)21-35-27-15-16-28(26-14-12-11-13-25(26)27)36-22-24(38-30(32)8-4)20-34-18-10-6-2/h7-8,11-16,23-24H,3-6,9-10,17-22H2,1-2H3
|
|
2008024698_10_chem
|
2008024698_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 48 56 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.44800 5.59200 0.00000 0
M V30 2 C 8.17600 4.82400 0.00000 0
M V30 3 C 8.93600 7.17600 0.00000 0
M V30 4 C 8.12800 7.00800 0.00000 0
M V30 5 C 9.48800 6.56800 0.00000 0
M V30 6 C 7.89600 6.20800 0.00000 0
M V30 7 C 9.26400 5.76800 0.00000 0
M V30 8 C 2.80000 5.67200 0.00000 0
M V30 9 C 3.67200 5.60000 0.00000 0
M V30 10 C 2.36800 5.03200 0.00000 0
M V30 11 C 3.96800 4.88000 0.00000 0
M V30 12 C 2.65600 4.27200 0.00000 0
M V30 13 C 7.39200 4.64800 0.00000 0
M V30 14 C 3.47200 4.19200 0.00000 0
M V30 15 C 8.72000 4.22400 0.00000 0
M V30 16 C 7.10400 3.86400 0.00000 0
M V30 17 C 3.84000 3.43200 0.00000 0
M V30 18 C 8.48000 3.41600 0.00000 0
M V30 19 C 7.66400 3.24800 0.00000 0
M V30 20 N 4.49600 3.36000 0.00000 0
M V30 21 C 3.41600 2.70400 0.00000 0
M V30 22 C 8.88800 2.69600 0.00000 0
M V30 23 C 9.69600 2.52800 0.00000 0
M V30 24 C 3.96000 2.10400 0.00000 0
M V30 25 C 8.33600 2.07200 0.00000 0
M V30 26 N 4.60800 2.53600 0.00000 0
M V30 27 C 5.44000 2.04800 0.00000 0
M V30 28 C 6.16800 2.41600 0.00000 0
M V30 29 C 6.84800 2.02400 0.00000 0
M V30 30 C 9.94400 1.72800 0.00000 0
M V30 31 C 11.32000 2.16000 0.00000 0
M V30 32 C 12.12800 2.00800 0.00000 0
M V30 33 C 10.74400 1.56000 0.00000 0
M V30 34 C 3.80000 1.30400 0.00000 0
M V30 35 C 6.85600 1.18400 0.00000 0
M V30 36 C 8.58400 1.28800 0.00000 0
M V30 37 C 5.44000 1.19200 0.00000 0
M V30 38 C 12.36000 1.21600 0.00000 0
M V30 39 C 9.37600 1.13600 0.00000 0
M V30 40 C 3.00800 1.00800 0.00000 0
M V30 41 C 10.98400 0.79200 0.00000 0
M V30 42 C 4.41600 0.75200 0.00000 0
M V30 43 C 6.14400 0.77600 0.00000 0
M V30 44 C 11.80000 0.63200 0.00000 0
M V30 45 C 2.85600 0.26400 0.00000 0
M V30 46 C 4.26400 -0.05600 0.00000 0
M V30 47 C 3.43200 -0.31200 0.00000 0
M V30 48 N 7.45600 2.52800 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 2 3 5
M V30 4 2 4 6
M V30 5 1 5 7
M V30 6 1 1 6
M V30 7 2 8 9
M V30 8 2 1 7
M V30 9 1 8 10
M V30 10 1 9 11
M V30 11 2 10 12
M V30 12 1 2 13
M V30 13 2 11 14
M V30 14 2 2 15
M V30 15 2 13 16
M V30 16 1 15 18
M V30 17 1 16 19
M V30 18 2 17 20
M V30 19 2 18 19
M V30 20 1 17 21
M V30 21 1 19 48
M V30 22 1 18 22
M V30 23 1 20 26
M V30 24 1 22 23
M V30 25 2 21 24
M V30 26 2 22 25
M V30 27 1 24 26
M V30 28 1 27 28
M V30 29 1 26 27
M V30 30 2 28 29
M V30 31 1 48 29
M V30 32 1 25 48
M V30 33 2 23 30
M V30 34 2 31 32
M V30 35 1 31 33
M V30 36 1 24 34
M V30 37 1 29 35
M V30 38 1 25 36
M V30 39 2 27 37
M V30 40 1 30 33
M V30 41 1 32 38
M V30 42 1 30 39
M V30 43 2 34 40
M V30 44 2 36 39
M V30 45 2 33 41
M V30 46 1 34 42
M V30 47 1 37 43
M V30 48 2 35 43
M V30 49 2 38 44
M V30 50 1 40 45
M V30 51 2 45 47
M V30 52 1 46 47
M V30 53 2 46 42
M V30 54 1 12 14
M V30 55 1 14 17
M V30 56 1 41 44
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
125.00000
> <Source>
2008024698_10_chem
$$$$
|
c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)ccc2n3-c2cccc(-n3nc(-c4ccccc4)cc3-c3ccccc3)c2)cc1
|
[C][=C][C][=C][Branch2][=Branch1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][N][Ring1][S][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring2][S]
|
InChI=1S/C45H31N3/c1-5-14-32(15-6-1)36-24-26-43-40(28-36)41-29-37(33-16-7-2-8-17-33)25-27-44(41)47(43)38-22-13-23-39(30-38)48-45(35-20-11-4-12-21-35)31-42(46-48)34-18-9-3-10-19-34/h1-31H
|
|
2008024698_18_chem
|
2008024698_18_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 72 85 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.16260 4.23577 0.00000 0
M V30 2 C 3.99187 3.44715 0.00000 0
M V30 3 C 9.39837 9.81301 0.00000 0
M V30 4 C 10.17886 9.73984 0.00000 0
M V30 5 C 8.95122 9.13821 0.00000 0
M V30 6 C 10.55285 9.02439 0.00000 0
M V30 7 C 9.25203 8.42276 0.00000 0
M V30 8 C 10.06504 8.34146 0.00000 0
M V30 9 C 8.81301 7.79675 0.00000 0
M V30 10 C 7.96748 7.80488 0.00000 0
M V30 11 C 3.08130 7.78049 0.00000 0
M V30 12 C 3.82927 7.68293 0.00000 0
M V30 13 N 8.92683 7.15447 0.00000 0
M V30 14 C 2.59350 7.10569 0.00000 0
M V30 15 C 7.73984 7.04878 0.00000 0
M V30 16 C 4.20325 6.95122 0.00000 0
M V30 17 C 6.34959 7.32520 0.00000 0
M V30 18 C 5.59350 7.09756 0.00000 0
M V30 19 C 6.95935 6.78862 0.00000 0
M V30 20 C 2.87805 6.39024 0.00000 0
M V30 21 C 5.43902 6.30894 0.00000 0
M V30 22 C 3.73984 6.28455 0.00000 0
M V30 23 C 6.81301 6.04878 0.00000 0
M V30 24 C 6.01626 5.73171 0.00000 0
M V30 25 C 4.03252 5.55285 0.00000 0
M V30 26 C 8.37398 5.76423 0.00000 0
M V30 27 N 8.23577 6.68293 0.00000 0
M V30 28 N 4.66667 5.46341 0.00000 0
M V30 29 C 7.69919 5.35772 0.00000 0
M V30 30 C 9.05691 5.36585 0.00000 0
M V30 31 C 11.51220 5.42276 0.00000 0
M V30 32 C 10.72358 5.18699 0.00000 0
M V30 33 C 3.62602 4.81301 0.00000 0
M V30 34 C 12.06504 4.81301 0.00000 0
M V30 35 C 7.69919 4.52846 0.00000 0
M V30 36 C 9.04878 4.52033 0.00000 0
M V30 37 C 10.50407 4.44715 0.00000 0
M V30 38 C 6.27642 4.53659 0.00000 0
M V30 39 C 5.61789 4.16260 0.00000 0
M V30 40 C 6.97561 4.15447 0.00000 0
M V30 41 C 8.35772 4.15447 0.00000 0
M V30 42 N 9.64228 4.21951 0.00000 0
M V30 43 C 11.82114 4.02439 0.00000 0
M V30 44 C 11.04065 3.86179 0.00000 0
M V30 45 C 5.59350 3.34959 0.00000 0
M V30 46 C 6.97561 3.32520 0.00000 0
M V30 47 C 9.83740 3.31707 0.00000 0
M V30 48 C 10.63415 3.16260 0.00000 0
M V30 49 C 3.23577 3.21138 0.00000 0
M V30 50 C 4.59350 2.93496 0.00000 0
M V30 51 C 6.29268 2.96748 0.00000 0
M V30 52 C 9.28455 2.73984 0.00000 0
M V30 53 C 3.08130 2.42276 0.00000 0
M V30 54 C 10.85366 2.40650 0.00000 0
M V30 55 C 4.44715 2.19512 0.00000 0
M V30 56 N 6.13821 1.72358 0.00000 0
M V30 57 C 9.58537 1.99187 0.00000 0
M V30 58 C 3.69106 1.89431 0.00000 0
M V30 59 C 10.35772 1.83740 0.00000 0
M V30 60 C 5.62602 1.17073 0.00000 0
M V30 61 C 4.86179 1.30894 0.00000 0
M V30 62 C 6.92683 1.15447 0.00000 0
M V30 63 C 7.69106 1.30894 0.00000 0
M V30 64 C 4.28455 0.70732 0.00000 0
M V30 65 C 8.26016 0.73984 0.00000 0
M V30 66 C 5.89431 0.39024 0.00000 0
M V30 67 C 6.69106 0.39024 0.00000 0
M V30 68 C 4.58537 -0.03252 0.00000 0
M V30 69 C 8.04065 -0.04065 0.00000 0
M V30 70 C 5.36585 -0.18699 0.00000 0
M V30 71 C 7.25203 -0.20325 0.00000 0
M V30 72 N 4.77236 4.66667 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 2 3 5
M V30 3 2 4 6
M V30 4 1 5 7
M V30 5 1 6 8
M V30 6 2 7 8
M V30 7 1 9 10
M V30 8 2 11 12
M V30 9 2 9 13
M V30 10 1 11 14
M V30 11 2 10 15
M V30 12 1 12 16
M V30 13 1 17 18
M V30 14 2 17 19
M V30 15 1 15 19
M V30 16 1 13 27
M V30 17 2 14 20
M V30 18 2 18 21
M V30 19 2 16 22
M V30 20 1 20 22
M V30 21 1 19 23
M V30 22 1 21 24
M V30 23 1 22 25
M V30 24 1 26 27
M V30 25 2 23 24
M V30 26 2 25 28
M V30 27 2 26 29
M V30 28 1 26 30
M V30 29 2 31 32
M V30 30 1 25 33
M V30 31 1 31 34
M V30 32 1 29 35
M V30 33 1 32 37
M V30 34 2 1 33
M V30 35 1 38 39
M V30 36 1 35 40
M V30 37 2 35 41
M V30 38 1 36 41
M V30 39 1 37 42
M V30 40 2 34 43
M V30 41 1 72 39
M V30 42 2 37 44
M V30 43 1 43 44
M V30 44 2 39 45
M V30 45 1 40 46
M V30 46 1 42 47
M V30 47 1 44 48
M V30 48 2 2 49
M V30 49 1 2 50
M V30 50 1 45 51
M V30 51 2 47 48
M V30 52 2 46 51
M V30 53 1 47 52
M V30 54 1 49 53
M V30 55 1 48 54
M V30 56 2 52 57
M V30 57 2 53 58
M V30 58 2 54 59
M V30 59 1 55 58
M V30 60 1 60 61
M V30 61 1 56 60
M V30 62 1 62 63
M V30 63 2 61 64
M V30 64 2 63 65
M V30 65 2 60 66
M V30 66 2 62 67
M V30 67 1 64 68
M V30 68 1 66 67
M V30 69 1 65 69
M V30 70 1 66 70
M V30 71 1 67 71
M V30 72 2 68 70
M V30 73 2 69 71
M V30 74 1 15 27
M V30 75 1 7 9
M V30 76 2 30 36
M V30 77 1 36 42
M V30 78 1 57 59
M V30 79 1 56 62
M V30 80 1 51 56
M V30 81 2 38 40
M V30 82 2 55 50
M V30 83 1 1 2
M V30 84 1 72 28
M V30 85 1 72 1
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
123.00000
> <Source>
2008024698_18_chem
$$$$
|
c1ccc(-c2cc(-c3ccccc3)n(-c3cc(-c4cc(-n5nc(-c6ccccc6)cc5-c5ccccc5)cc(-n5c6ccccc6c6ccccc65)c4)cc(-n4c5ccccc5c5ccccc54)c3)n2)cc1
|
[C][=C][C][=C][Branch2][=Branch2][Ring1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][#Branch1][=C][C][=C][C][Branch2][Branch1][N][C][=C][C][Branch2][Ring1][#Branch2][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Ring2][Ring2][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][=C][Ring2][Branch1][#Branch1][N][=Ring2][=Branch1][C][C][=C][Ring2][=Branch1][Branch2]
|
InChI=1S/C66H44N6/c1-5-21-45(22-6-1)59-43-65(47-25-9-3-10-26-47)71(67-59)53-39-49(37-51(41-53)69-61-33-17-13-29-55(61)56-30-14-18-34-62(56)69)50-38-52(70-63-35-19-15-31-57(63)58-32-16-20-36-64(58)70)42-54(40-50)72-66(48-27-11-4-12-28-48)44-60(68-72)46-23-7-2-8-24-46/h1-44H
|
|
2008024762_11_chem
|
2008024762_11_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.52381 6.95238 0.00000 0
M V30 2 C 11.54762 6.95238 0.00000 0
M V30 3 C 8.61905 5.40476 0.00000 0
M V30 4 C 12.47619 5.42857 0.00000 0
M V30 5 P 14.64286 5.80952 0.00000 0
M V30 6 C 9.57143 3.80952 0.00000 0
M V30 7 C 11.52381 3.80952 0.00000 0
M V30 8 C 15.02381 2.76190 0.00000 0
M V30 9 C 13.28571 1.85714 0.00000 0
M V30 10 C 16.66667 1.80952 0.00000 0
M V30 11 C 13.28571 -0.11905 0.00000 0
M V30 12 C 16.66667 -0.07143 0.00000 0
M V30 13 C 14.92857 -1.09524 0.00000 0
M V30 14 Cl 16.40476 5.83333 0.00000 0
M V30 15 O 14.57143 8.90476 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 2 4
M V30 3 1 4 5
M V30 4 1 14 5
M V30 5 1 6 7
M V30 6 1 8 9
M V30 7 1 10 12
M V30 8 1 11 13
M V30 9 2 8 10
M V30 10 2 9 11
M V30 11 2 12 13
M V30 12 2 1 2
M V30 13 2 3 6
M V30 14 2 7 4
M V30 15 2 15 5
M V30 16 1 8 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
42.00000
> <Source>
2008024762_11_chem
$$$$
|
O=P(Cl)(c1ccccc1)c1ccccc1
|
[O][=P][Branch1][C][Cl][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C12H10ClOP/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
|
|
2008024884_10_chem
|
2008024884_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 30 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.03125 -0.54167 0.00000 0
M V30 2 N 3.28125 -0.41667 0.00000 0
M V30 3 C 10.68750 0.16667 0.00000 0
M V30 4 C 11.42708 0.16667 0.00000 0
M V30 5 O 9.15625 0.20833 0.00000 0
M V30 6 C 7.31250 -0.11458 0.00000 0
M V30 7 N 6.57292 0.18750 0.00000 0
M V30 8 C 8.56250 -0.13542 0.00000 0
M V30 9 C 5.48958 -0.52083 0.00000 0
M V30 10 C 9.65625 -0.45833 0.00000 0
M V30 11 C 11.80208 -0.44792 0.00000 0
M V30 12 C 6.18750 -0.53125 0.00000 0
M V30 13 C 7.30208 -0.85417 0.00000 0
M V30 14 C 8.56250 -0.86458 0.00000 0
M V30 15 C 10.36458 -0.47917 0.00000 0
M V30 16 N 12.47917 -0.33333 0.00000 0
M V30 17 O 6.59375 -0.98958 0.00000 0
M V30 18 C 5.12500 -1.16667 0.00000 0
M V30 19 C 10.72917 -1.10417 0.00000 0
M V30 20 C 11.42708 -1.10417 0.00000 0
M V30 21 N 9.18750 -0.95833 0.00000 0
M V30 22 C 4.40625 0.09375 0.00000 0
M V30 23 C 5.11458 0.09375 0.00000 0
M V30 24 C 7.90625 0.22917 0.00000 0
M V30 25 C 4.40625 -1.16667 0.00000 0
M V30 26 C 7.93750 -1.22917 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 6 7
M V30 3 1 8 24
M V30 4 1 5 8
M V30 5 1 1 22
M V30 6 1 9 23
M V30 7 1 5 10
M V30 8 2 4 11
M V30 9 1 9 12
M V30 10 1 6 13
M V30 11 2 8 14
M V30 12 1 12 17
M V30 13 2 9 18
M V30 14 1 15 19
M V30 15 1 11 20
M V30 16 1 13 17
M V30 17 1 14 21
M V30 18 1 14 26
M V30 19 1 18 25
M V30 20 2 7 12
M V30 21 2 22 23
M V30 22 2 6 24
M V30 23 2 3 15
M V30 24 2 10 21
M V30 25 2 1 25
M V30 26 2 13 26
M V30 27 2 19 20
M V30 28 1 10 15
M V30 29 1 2 1
M V30 30 1 16 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
96.00000
> <Source>
2008024884_10_chem
$$$$
|
Nc1ccc(-c2nc3cc4oc(-c5ccc(N)cc5)nc4cc3o2)cc1
|
[N][C][=C][C][=C][Branch2][Ring1][P][C][=N][C][=C][C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][C][=Ring1][N][C][=C][Ring1][S][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
|
InChI=1S/C20H14N4O2/c21-13-5-1-11(2-6-13)19-23-15-9-18-16(10-17(15)25-19)24-20(26-18)12-3-7-14(22)8-4-12/h1-10H,21-22H2
|
|
2008026481_12_chem
|
2008026481_12_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 37 39 2 0 0
M V30 BEGIN ATOM
M V30 1 C 2.52941 0.72059 0.00000 0
M V30 2 N 2.95588 0.85294 0.00000 0
M V30 3 C 3.67647 -0.42647 0.00000 0
M V30 4 C 4.26471 -0.42647 0.00000 0
M V30 5 C 1.73529 0.25000 0.00000 0
M V30 6 C 2.27941 0.25000 0.00000 0
M V30 7 C 3.70588 0.89706 0.00000 0
M V30 8 C 4.25000 0.89706 0.00000 0
M V30 9 C 3.42647 1.35294 0.00000 0
M V30 10 C 4.48529 1.38235 0.00000 0
M V30 11 C 4.83824 1.51471 0.00000 0
M V30 12 C 3.70588 0.48529 0.00000 0
M V30 13 C 3.45588 0.05882 0.00000 0
M V30 14 C 1.50000 0.73529 0.00000 0
M V30 15 C 0.83824 0.85294 0.00000 0
M V30 16 C 4.23529 0.48529 0.00000 0
M V30 17 C 4.47059 0.01471 0.00000 0
M V30 18 C 4.80882 0.16176 0.00000 0
M V30 19 C 1.35294 1.75000 0.00000 0
M V30 20 C 3.73529 1.80882 0.00000 0
M V30 21 C 4.23529 1.80882 0.00000 0
M V30 22 C 2.27941 1.16176 0.00000 0
M V30 23 C 1.75000 1.16176 0.00000 0
M V30 24 C 8.17647 0.13235 0.00000 0
M V30 25 C 8.17647 1.50000 0.00000 0
M V30 26 C 5.69118 1.51471 0.00000 0
M V30 27 C 5.66176 0.14706 0.00000 0
M V30 28 C 6.52941 0.14706 0.00000 0
M V30 29 C 6.54412 1.51471 0.00000 0
M V30 30 O 7.66176 1.51471 0.00000 0
M V30 31 O 7.66176 0.13235 0.00000 0
M V30 32 O 8.20588 0.88235 0.00000 0
M V30 33 O 8.17647 -0.52941 0.00000 0
M V30 34 C 9.05882 0.13235 0.00000 0
M V30 35 C 9.05882 1.50000 0.00000 0
M V30 36 C 9.55882 1.50000 0.00000 0
M V30 37 C 9.55882 0.13235 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 10 11
M V30 6 1 12 13
M V30 7 1 14 15
M V30 8 1 16 17
M V30 9 1 1 22
M V30 10 1 14 23
M V30 11 1 10 21
M V30 12 1 18 17
M V30 13 1 19 23
M V30 14 1 30 25
M V30 15 1 25 35
M V30 16 1 24 31
M V30 17 1 34 24
M V30 18 1 9 2
M V30 19 1 13 2
M V30 20 2 20 21
M V30 21 2 12 16
M V30 22 2 22 23
M V30 23 2 3 13
M V30 24 2 7 9
M V30 25 2 1 6
M V30 26 2 5 14
M V30 27 2 8 10
M V30 28 2 4 17
M V30 29 2 35 36
M V30 30 2 37 34
M V30 31 1 29 30
M V30 32 1 28 31
M V30 33 2 25 32
M V30 34 2 24 33
M V30 35 1 9 20
M V30 36 1 11 26
M V30 37 1 26 29
M V30 38 1 18 27
M V30 39 1 27 28
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 11 26 29) XBONDS=(2 5 31) LABEL=CH2CH2CH2
M V30 2 SUP 0 ATOMS=(3 18 27 28) XBONDS=(2 12 32) LABEL=CH2CH2CH2
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
68.00000
> <Source>
2008026481_12_chem
$$$$
|
C=CC(=O)OCCCc1ccc(N(c2ccc(CCCOC(=O)C=C)cc2)c2ccc(C)c(C)c2)cc1
|
[C][=C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Ring1][=C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=N]
|
InChI=1S/C32H35NO4/c1-5-31(34)36-21-7-9-26-12-17-28(18-13-26)33(30-16-11-24(3)25(4)23-30)29-19-14-27(15-20-29)10-8-22-37-32(35)6-2/h5-6,11-20,23H,1-2,7-10,21-22H2,3-4H3
|
|
2008026791_5_chem
|
2008026791_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 40 48 1 0 0
M V30 BEGIN ATOM
M V30 1 C 13.11940 9.13433 0.00000 0
M V30 2 C 14.02985 9.13433 0.00000 0
M V30 3 C 13.07463 7.32836 0.00000 0
M V30 4 C 14.07463 7.31343 0.00000 0
M V30 5 C 12.74627 6.20896 0.00000 0
M V30 6 C 14.38806 6.34328 0.00000 0
M V30 7 N 13.32836 5.88060 0.00000 0
M V30 8 C 11.44776 4.95522 0.00000 0
M V30 9 N 11.59701 6.17910 0.00000 0
M V30 10 C 15.64179 5.02985 0.00000 0
M V30 11 C 10.41791 4.64179 0.00000 0
M V30 12 C 16.70149 4.65672 0.00000 0
M V30 13 C 17.47761 5.14925 0.00000 0
M V30 14 C 8.65672 3.55224 0.00000 0
M V30 15 C 18.46269 3.61194 0.00000 0
M V30 16 C 15.58209 3.32836 0.00000 0
M V30 17 C 11.53731 3.28358 0.00000 0
M V30 18 C 10.43284 3.58209 0.00000 0
M V30 19 N 11.89552 4.29851 0.00000 0
M V30 20 C 16.64179 3.62687 0.00000 0
M V30 21 C 17.55224 3.07463 0.00000 0
M V30 22 C 14.52239 1.91045 0.00000 0
M V30 23 N 13.47761 2.71642 0.00000 0
M V30 24 C 12.79104 1.83582 0.00000 0
M V30 25 N 15.32836 2.49254 0.00000 0
M V30 26 C 13.19403 0.91045 0.00000 0
M V30 27 C 14.22388 0.89552 0.00000 0
M V30 28 C 12.68657 0.01493 0.00000 0
M V30 29 C 14.71642 0.07463 0.00000 0
M V30 30 C 12.53731 8.23881 0.00000 0
M V30 31 C 14.64179 8.25373 0.00000 0
M V30 32 N 15.20896 6.25373 0.00000 0
M V30 33 C 9.53731 5.16418 0.00000 0
M V30 34 C 8.65672 4.62687 0.00000 0
M V30 35 C 18.46269 4.65672 0.00000 0
M V30 36 N 14.83582 4.40299 0.00000 0
M V30 37 C 9.53731 3.02985 0.00000 0
M V30 38 N 11.65672 2.28358 0.00000 0
M V30 39 C 13.14925 -0.91045 0.00000 0
M V30 40 C 14.23881 -0.91045 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 30
M V30 3 1 4 31
M V30 4 1 3 5
M V30 5 1 4 6
M V30 6 1 5 7
M V30 7 1 6 7
M V30 8 1 8 9
M V30 9 1 10 32
M V30 10 1 11 33
M V30 11 1 8 11
M V30 12 1 10 12
M V30 13 1 12 13
M V30 14 1 34 14
M V30 15 1 15 35
M V30 16 1 17 18
M V30 17 1 17 19
M V30 18 1 16 20
M V30 19 1 18 37
M V30 20 1 20 21
M V30 21 1 22 23
M V30 22 1 24 38
M V30 23 1 23 24
M V30 24 1 22 25
M V30 25 1 26 27
M V30 26 1 26 28
M V30 27 1 27 29
M V30 28 1 39 40
M V30 29 2 1 30
M V30 30 2 2 31
M V30 31 2 3 4
M V30 32 2 5 9
M V30 33 2 32 6
M V30 34 2 33 34
M V30 35 2 13 35
M V30 36 2 8 19
M V30 37 2 10 36
M V30 38 2 11 18
M V30 39 2 12 20
M V30 40 2 14 37
M V30 41 2 15 21
M V30 42 2 24 26
M V30 43 2 22 27
M V30 44 2 28 39
M V30 45 2 29 40
M V30 46 2 17 38
M V30 47 2 16 25
M V30 48 1 16 36
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
67.00000
> <Source>
2008026791_5_chem
$$$$
|
c1ccc2c(c1)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=N][C][Ring1][=Branch1][=N][C][NH1][C][Branch2][Ring2][=Branch1][N][=C][N][=C][Branch2][Ring1][Ring2][N][=C][NH1][C][=Branch1][Ring2][=N][Ring1][S][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][=C][C][=C][C][=C][C][=Ring2][Ring1][=C][Ring1][=Branch1]
|
InChI=1S/C32H18N8/c1-2-10-18-17(9-1)25-33-26(18)38-28-21-13-5-6-14-22(21)30(35-28)40-32-24-16-8-7-15-23(24)31(36-32)39-29-20-12-4-3-11-19(20)27(34-29)37-25/h1-16H,(H2,33,34,35,36,37,38,39,40)
|
|
2008030370_4_chem
|
2008030370_4_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 0 0 0
M V30 BEGIN ATOM
M V30 1 P 24.35714 3.53571 0.00000 0
M V30 2 O 24.32143 8.03571 0.00000 0
M V30 3 C 20.07143 2.82143 0.00000 0
M V30 4 C 29.92857 2.82143 0.00000 0
M V30 5 C 24.71429 -2.57143 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 3
M V30 2 1 1 4
M V30 3 2 1 2
M V30 4 1 1 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
28.00000
> <Source>
2008030370_4_chem
$$$$
|
CP(C)(C)=O
|
[C][P][Branch1][C][C][Branch1][C][C][=O]
|
InChI=1S/C3H9OP/c1-5(2,3)4/h1-3H3
|
|
2008031042_19_chem
|
2008031042_19_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 12 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.61905 6.57143 0.00000 0
M V30 2 C 4.57143 4.19048 0.00000 0
M V30 3 C 2.57143 3.09524 0.00000 0
M V30 4 N 2.23810 1.14286 0.00000 0
M V30 5 C 2.52381 7.76190 0.00000 0
M V30 6 C 6.85714 7.28571 0.00000 0
M V30 7 Cl 6.47619 9.95238 0.00000 0
M V30 8 N 6.57143 3.95238 0.00000 0
M V30 9 C 0.52381 6.52381 0.00000 0
M V30 10 C 0.52381 4.19048 0.00000 0
M V30 11 C 8.19048 5.28571 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 9
M V30 4 1 1 6
M V30 5 1 3 10
M V30 6 1 6 7
M V30 7 1 2 8
M V30 8 1 8 11
M V30 9 2 9 10
M V30 10 2 6 11
M V30 11 2 1 5
M V30 12 2 2 3
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
21.00000
> <Source>
2008031042_19_chem
$$$$
|
Nc1cccc2c(Cl)c[nH]c12
|
[N][C][=C][C][=C][C][C][Branch1][C][Cl][=C][NH1][C][Ring1][#Branch2][=Ring1][=Branch1]
|
InChI=1S/C8H7ClN2/c9-6-4-11-8-5(6)2-1-3-7(8)10/h1-4,11H,10H2
|
|
2008031042_24_chem
|
2008031042_24_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 14 1 0 0
M V30 BEGIN ATOM
M V30 1 C 4.61905 6.66667 0.00000 0
M V30 2 C 4.61905 4.28571 0.00000 0
M V30 3 C 2.57143 3.19048 0.00000 0
M V30 4 N 2.23810 1.23810 0.00000 0
M V30 5 C 2.52381 7.80952 0.00000 0
M V30 6 Cl 6.47619 10.04762 0.00000 0
M V30 7 N 6.57143 4.04762 0.00000 0
M V30 8 C 0.52381 6.61905 0.00000 0
M V30 9 C 0.52381 4.23810 0.00000 0
M V30 10 C 6.85714 7.42857 0.00000 0
M V30 11 C 8.19048 5.47619 0.00000 0
M V30 12 O 3.33333 1.23810 0.00000 0
M V30 13 O 3.33333 1.23810 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 8
M V30 4 1 1 10
M V30 5 1 3 9
M V30 6 1 6 10
M V30 7 1 2 7
M V30 8 1 7 11
M V30 9 2 8 9
M V30 10 2 10 11
M V30 11 2 2 3
M V30 12 2 1 5
M V30 13 1 4 12
M V30 14 1 4 13
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 4 12 13) XBONDS=(1 2) LABEL=NO2
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
21.00000
> <Source>
2008031042_24_chem
$$$$
|
ON(O)c1cccc2c(Cl)c[nH]c12
|
[O][N][Branch1][C][O][C][=C][C][=C][C][C][Branch1][C][Cl][=C][NH1][C][Ring1][#Branch2][=Ring1][=Branch1]
|
InChI=1S/C8H7ClN2O2/c9-6-4-10-8-5(6)2-1-3-7(8)11(12)13/h1-4,10,12-13H
|
|
2008031068_45_chem
|
2008031068_45_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 42 48 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.88235 4.68627 0.00000 0
M V30 2 C 4.88235 3.84314 0.00000 0
M V30 3 C 9.23529 3.84314 0.00000 0
M V30 4 C 9.23529 4.68627 0.00000 0
M V30 5 C 9.94118 0.07843 0.00000 0
M V30 6 C 10.64706 -0.33333 0.00000 0
M V30 7 C 2.70588 0.11765 0.00000 0
M V30 8 C 2.70588 0.94118 0.00000 0
M V30 9 C 4.15686 3.43137 0.00000 0
M V30 10 C 4.15686 2.58824 0.00000 0
M V30 11 C 8.49020 3.49020 0.00000 0
M V30 12 C 8.52941 2.52941 0.00000 0
M V30 13 C 7.05882 0.90196 0.00000 0
M V30 14 C 7.05882 0.11765 0.00000 0
M V30 15 C 7.76471 1.33333 0.00000 0
M V30 16 C 7.78431 2.15686 0.00000 0
M V30 17 C 11.41176 0.07843 0.00000 0
M V30 18 C 9.21569 1.33333 0.00000 0
M V30 19 C 9.94118 0.92157 0.00000 0
M V30 20 C 5.60784 0.94118 0.00000 0
M V30 21 C 8.49020 5.09804 0.00000 0
M V30 22 C 4.86275 1.37255 0.00000 0
M V30 23 N 3.29412 2.41176 0.00000 0
M V30 24 C 7.78431 3.84314 0.00000 0
M V30 25 C 7.78431 4.66667 0.00000 0
M V30 26 C 8.50980 0.90196 0.00000 0
M V30 27 C 3.45098 3.84314 0.00000 0
M V30 28 C 3.45098 4.68627 0.00000 0
M V30 29 C 11.41176 0.90196 0.00000 0
M V30 30 C 10.64706 1.35294 0.00000 0
M V30 31 C 4.88235 2.17647 0.00000 0
M V30 32 C 5.60784 0.09804 0.00000 0
M V30 33 C 1.27451 0.94118 0.00000 0
M V30 34 C 1.27451 0.09804 0.00000 0
M V30 35 C 4.17647 0.94118 0.00000 0
M V30 36 C 4.13725 5.11765 0.00000 0
M V30 37 C 6.29412 1.35294 0.00000 0
M V30 38 C 1.98039 -0.31373 0.00000 0
M V30 39 C 1.98039 1.35294 0.00000 0
M V30 40 C 6.33333 -0.31373 0.00000 0
M V30 41 N 9.07843 2.39216 0.00000 0
M V30 42 C 3.43137 1.39216 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 11 12
M V30 6 1 13 14
M V30 7 1 15 16
M V30 8 1 17 29
M V30 9 1 18 19
M V30 10 1 9 27
M V30 11 1 11 24
M V30 12 1 8 42
M V30 13 1 13 15
M V30 14 1 33 39
M V30 15 1 18 26
M V30 16 1 20 37
M V30 17 1 19 30
M V30 18 1 34 38
M V30 19 1 21 25
M V30 20 1 22 35
M V30 21 1 32 40
M V30 22 1 28 36
M V30 23 1 20 22
M V30 24 1 10 31
M V30 25 1 12 41
M V30 26 2 24 25
M V30 27 2 15 26
M V30 28 2 27 28
M V30 29 2 22 31
M V30 30 2 20 32
M V30 31 2 33 34
M V30 32 2 5 19
M V30 33 2 42 35
M V30 34 2 1 36
M V30 35 2 13 37
M V30 36 2 7 38
M V30 37 2 11 3
M V30 38 2 8 39
M V30 39 2 14 40
M V30 40 2 6 17
M V30 41 2 2 9
M V30 42 1 10 9
M V30 43 2 10 23
M V30 44 2 4 21
M V30 45 2 18 41
M V30 46 1 42 23
M V30 47 2 12 16
M V30 48 2 29 30
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
51.00000
> <Source>
2008031068_45_chem
$$$$
|
c1ccc(-c2cc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccccc5)c4)c3)cc(-c3ccccc3)n2)cc1
|
[C][=C][C][=C][Branch2][Branch1][S][C][=C][C][Branch2][Ring2][#Branch2][C][=C][C][=C][C][Branch2][Ring1][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring2][Ring2][C][=C][Ring2][Ring2][#Branch2]
|
InChI=1S/C40H28N2/c1-5-14-29(15-6-1)37-25-35(26-38(41-37)30-16-7-2-8-17-30)33-22-13-23-34(24-33)36-27-39(31-18-9-3-10-19-31)42-40(28-36)32-20-11-4-12-21-32/h1-28H
|
|
2008032911_29_chem
|
2008032911_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 14 0 0 0
M V30 BEGIN ATOM
M V30 1 O 19.14286 9.30612 0.00000 0
M V30 2 C 15.44898 6.59184 0.00000 0
M V30 3 C 13.55102 5.42857 0.00000 0
M V30 4 C 17.38776 5.44898 0.00000 0
M V30 5 C 19.36735 6.59184 0.00000 0
M V30 6 C 21.30612 5.46939 0.00000 0
M V30 7 C 13.55102 3.16327 0.00000 0
M V30 8 C 17.36735 3.20408 0.00000 0
M V30 9 C 21.30612 3.24490 0.00000 0
M V30 10 C 15.42857 2.06122 0.00000 0
M V30 11 C 19.38776 2.00000 0.00000 0
M V30 12 O 15.22449 0.20408 0.00000 0
M V30 13 O 19.14286 0.20408 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 2 3
M V30 2 1 2 4
M V30 3 1 3 7
M V30 4 2 4 8
M V30 5 2 6 9
M V30 6 2 7 10
M V30 7 1 8 10
M V30 8 1 8 11
M V30 9 1 9 11
M V30 10 1 10 12
M V30 11 2 11 13
M V30 12 2 1 5
M V30 13 1 4 5
M V30 14 1 5 6
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
49.00000
> <Source>
2008032911_29_chem
$$$$
|
O=C1C=CC(=O)c2c(O)cccc21
|
[O][=C][C][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][N]
|
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H
|
|
2008033140_62_chem
|
2008033140_62_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.64583 -0.85417 0.00000 0
M V30 2 C 5.43750 -0.83333 0.00000 0
M V30 3 C 7.20833 -0.85417 0.00000 0
M V30 4 C 9.02083 -0.83333 0.00000 0
M V30 5 Cl 1.41667 -0.68750 0.00000 0
M V30 6 C 2.62500 -0.68750 0.00000 0
M V30 7 O 6.18750 -0.68750 0.00000 0
M V30 8 C 9.81250 -0.68750 0.00000 0
M V30 9 Cl 10.95833 -0.68750 0.00000 0
M V30 10 O 2.66667 0.75000 0.00000 0
M V30 11 C 4.10417 -0.10417 0.00000 0
M V30 12 C 5.00000 -0.10417 0.00000 0
M V30 13 C 7.66667 -0.10417 0.00000 0
M V30 14 C 8.56250 -0.10417 0.00000 0
M V30 15 O 9.83333 0.75000 0.00000 0
M V30 16 C 4.10417 -1.62500 0.00000 0
M V30 17 C 4.97917 -1.62500 0.00000 0
M V30 18 C 7.66667 -1.62500 0.00000 0
M V30 19 C 8.58333 -1.62500 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 11
M V30 2 1 2 12
M V30 3 1 3 13
M V30 4 1 4 14
M V30 5 1 5 6
M V30 6 1 1 6
M V30 7 1 2 7
M V30 8 1 3 7
M V30 9 1 4 8
M V30 10 1 8 9
M V30 11 1 16 17
M V30 12 1 18 19
M V30 13 2 6 10
M V30 14 2 11 12
M V30 15 2 13 14
M V30 16 2 8 15
M V30 17 2 1 16
M V30 18 2 2 17
M V30 19 2 3 18
M V30 20 2 4 19
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
48.00000
> <Source>
2008033140_62_chem
$$$$
|
O=C(Cl)c1ccc(Oc2ccc(C(=O)Cl)cc2)cc1
|
[O][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][Cl][C][=C][Ring1][=Branch2][C][=C][Ring1][S]
|
InChI=1S/C14H8Cl2O3/c15-13(17)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(16)18/h1-8H
|
|
2008034788_14_chem
|
2008034788_14_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 24 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.34483 4.89655 0.00000 0
M V30 2 C 10.34483 6.62069 0.00000 0
M V30 3 C 2.00000 -1.31034 0.00000 0
M V30 4 C 2.00000 0.44828 0.00000 0
M V30 5 C 10.34483 0.48276 0.00000 0
M V30 6 C 10.34483 -1.24138 0.00000 0
M V30 7 C 8.17241 3.79310 0.00000 0
M V30 8 C 8.17241 1.58621 0.00000 0
M V30 9 C 2.00000 6.72414 0.00000 0
M V30 10 C 2.00000 4.86207 0.00000 0
M V30 11 C 4.10345 3.65517 0.00000 0
M V30 12 C 4.06897 1.58621 0.00000 0
M V30 13 C 8.06897 7.68966 0.00000 0
M V30 14 C 6.17241 6.72414 0.00000 0
M V30 15 C 6.17241 4.72414 0.00000 0
M V30 16 C 6.17241 0.62069 0.00000 0
M V30 17 C 6.13793 -1.41379 0.00000 0
M V30 18 C 8.24138 -2.48276 0.00000 0
M V30 19 C 4.20690 -2.37931 0.00000 0
M V30 20 C 4.00000 7.75862 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 13 14
M V30 8 1 11 15
M V30 9 1 8 16
M V30 10 1 7 15
M V30 11 1 17 19
M V30 12 1 14 20
M V30 13 1 12 16
M V30 14 2 16 17
M V30 15 2 10 11
M V30 16 2 14 15
M V30 17 2 3 19
M V30 18 2 1 7
M V30 19 2 2 13
M V30 20 2 4 12
M V30 21 2 5 8
M V30 22 2 9 20
M V30 23 2 6 18
M V30 24 1 17 18
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
29.00000
> <Source>
2008034788_14_chem
$$$$
|
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
|
[C][=C][C][=C][C][=C][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][Ring1][P][=Ring1][=N][=C][Ring1][=Branch2][Ring1][=N]
|
InChI=1S/C20H12/c1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17/h1-12H
|
|
2008038180_9_chem
|
2008038180_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 41 48 0 0 0
M V30 BEGIN ATOM
M V30 1 O 0.98630 4.47945 0.00000 0
M V30 2 C 7.76712 3.87671 0.00000 0
M V30 3 O 8.26027 4.53425 0.00000 0
M V30 4 C 0.53425 3.91781 0.00000 0
M V30 5 C 1.34247 3.91781 0.00000 0
M V30 6 C 2.27397 3.91781 0.00000 0
M V30 7 O 3.27397 3.91781 0.00000 0
M V30 8 C 6.76712 3.87671 0.00000 0
M V30 9 O 6.08219 3.87671 0.00000 0
M V30 10 C 8.71233 3.87671 0.00000 0
M V30 11 C 3.97260 3.52055 0.00000 0
M V30 12 C 4.76712 3.52055 0.00000 0
M V30 13 C 5.56164 3.52055 0.00000 0
M V30 14 C 3.98630 3.05479 0.00000 0
M V30 15 C 4.76712 3.05479 0.00000 0
M V30 16 C 5.16438 2.83562 0.00000 0
M V30 17 C 5.31507 2.30137 0.00000 0
M V30 18 C 5.20548 1.58904 0.00000 0
M V30 19 C 5.60274 1.34247 0.00000 0
M V30 20 C 6.01370 1.58904 0.00000 0
M V30 21 C 4.84932 0.89041 0.00000 0
M V30 22 C 6.38356 0.90411 0.00000 0
M V30 23 O 4.13699 0.67123 0.00000 0
M V30 24 C 5.60274 0.91781 0.00000 0
M V30 25 C 6.02740 0.67123 0.00000 0
M V30 26 C 1.41096 0.67123 0.00000 0
M V30 27 C 2.21918 0.67123 0.00000 0
M V30 28 C 3.13699 0.67123 0.00000 0
M V30 29 C 7.60274 0.68493 0.00000 0
M V30 30 O 6.91781 0.68493 0.00000 0
M V30 31 C 8.58904 0.68493 0.00000 0
M V30 32 C 9.53425 0.68493 0.00000 0
M V30 33 O 1.84932 0.10959 0.00000 0
M V30 34 O 9.10959 0.08219 0.00000 0
M V30 35 C 4.35616 3.75342 0.00000 0
M V30 36 C 5.17808 3.73973 0.00000 0
M V30 37 C 5.57534 3.05479 0.00000 0
M V30 38 C 4.38356 2.82192 0.00000 0
M V30 39 C 4.82192 1.35616 0.00000 0
M V30 40 C 6.39726 1.35616 0.00000 0
M V30 41 C 5.21918 0.65753 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 5
M V30 2 1 2 3
M V30 3 1 4 5
M V30 4 1 8 9
M V30 5 1 2 8
M V30 6 1 2 10
M V30 7 1 7 11
M V30 8 1 12 35
M V30 9 1 13 36
M V30 10 1 9 13
M V30 11 1 11 14
M V30 12 1 12 15
M V30 13 1 15 38
M V30 14 1 16 37
M V30 15 1 16 17
M V30 16 1 17 18
M V30 17 1 18 19
M V30 18 1 19 20
M V30 19 1 21 39
M V30 20 1 22 40
M V30 21 1 21 23
M V30 22 1 24 41
M V30 23 1 24 25
M V30 24 1 22 30
M V30 25 1 26 27
M V30 26 1 23 28
M V30 27 1 29 30
M V30 28 1 29 31
M V30 29 1 31 32
M V30 30 1 27 33
M V30 31 1 31 34
M V30 32 1 32 34
M V30 33 2 11 35
M V30 34 2 12 36
M V30 35 2 13 37
M V30 36 2 14 38
M V30 37 2 15 16
M V30 38 2 18 39
M V30 39 2 20 40
M V30 40 2 19 24
M V30 41 2 21 41
M V30 42 1 4 1
M V30 43 1 5 6
M V30 44 1 6 7
M V30 45 1 3 10
M V30 46 2 22 25
M V30 47 1 27 28
M V30 48 1 26 33
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
73.00000
> <Source>
2008038180_9_chem
$$$$
|
c1cc2c(Cc3cc(OCC4CO4)cc4cc(OCC5CO5)ccc34)cc(OCC3CO3)cc2cc1OCC1CO1
|
[C][=C][C][=C][Branch2][Ring2][Ring1][C][C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][C][=C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][O][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring2][Ring1][S][C][=C][Ring2][Ring2][Ring2][O][C][C][C][O][Ring1][Ring1]
|
InChI=1S/C33H32O8/c1-3-32-20(8-26(36-14-30-18-40-30)10-22(32)6-24(1)34-12-28-16-38-28)5-21-9-27(37-15-31-19-41-31)11-23-7-25(2-4-33(21)23)35-13-29-17-39-29/h1-4,6-11,28-31H,5,12-19H2
|
|
2008039899_31_chem
|
2008039899_31_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 67 75 2 0 0
M V30 BEGIN ATOM
M V30 1 C 6.28846 0.29808 0.00000 0
M V30 2 N 7.04808 0.37500 0.00000 0
M V30 3 N 6.68269 0.37500 0.00000 0
M V30 4 C 3.27885 -0.02885 0.00000 0
M V30 5 N 3.74038 0.02885 0.00000 0
M V30 6 N 4.06731 0.03846 0.00000 0
M V30 7 C 8.90385 0.78846 0.00000 0
M V30 8 N 8.26923 0.83654 0.00000 0
M V30 9 O 8.08654 0.83654 0.00000 0
M V30 10 C 7.92308 0.83654 0.00000 0
M V30 11 C 1.25000 0.43269 0.00000 0
M V30 12 N 0.89423 0.49038 0.00000 0
M V30 13 C 2.94231 0.21154 0.00000 0
M V30 14 C 3.21154 0.21154 0.00000 0
M V30 15 C 7.84615 0.53846 0.00000 0
M V30 16 C 7.56731 0.51923 0.00000 0
M V30 17 C 4.46154 0.15385 0.00000 0
M V30 18 C 4.46154 0.43269 0.00000 0
M V30 19 C 5.81731 0.28846 0.00000 0
M V30 20 N 5.45192 0.36538 0.00000 0
M V30 21 C 7.56731 0.05769 0.00000 0
M V30 22 C 9.35577 0.77885 0.00000 0
M V30 23 N 9.70192 0.84615 0.00000 0
M V30 24 C 1.88462 0.44231 0.00000 0
M V30 25 N 2.33654 0.50000 0.00000 0
M V30 26 C 3.20192 -0.26923 0.00000 0
M V30 27 C 0.50000 0.30769 0.00000 0
M V30 28 C 4.70192 0.00962 0.00000 0
M V30 29 C 2.81731 -0.50962 0.00000 0
M V30 30 C 7.97115 -0.15385 0.00000 0
M V30 31 C 0.50000 0.76923 0.00000 0
M V30 32 C 1.41346 0.15385 0.00000 0
M V30 33 C 1.74038 0.15385 0.00000 0
M V30 34 O 5.13462 -0.21154 0.00000 0
M V30 35 O 5.13462 0.93269 0.00000 0
M V30 36 C 4.95192 0.15385 0.00000 0
M V30 37 C 7.85577 -0.41346 0.00000 0
M V30 38 C 2.95192 -0.74038 0.00000 0
M V30 39 C 1.73077 0.73077 0.00000 0
M V30 40 C 1.41346 0.69231 0.00000 0
M V30 41 C 2.80769 -0.03846 0.00000 0
M V30 42 C 7.98077 0.29808 0.00000 0
M V30 43 C 4.69231 0.57692 0.00000 0
M V30 44 C 7.43269 -0.19231 0.00000 0
M V30 45 O 2.49038 0.50000 0.00000 0
M V30 46 C 2.66346 0.50000 0.00000 0
M V30 47 O 3.28846 0.51923 0.00000 0
M V30 48 C 2.92308 -0.28846 0.00000 0
M V30 49 C 3.34615 -0.54808 0.00000 0
M V30 50 C 3.22115 -0.74038 0.00000 0
M V30 51 C 4.95192 0.44231 0.00000 0
M V30 52 C 5.21154 0.54808 0.00000 0
M V30 53 C 5.20192 0.01923 0.00000 0
M V30 54 C 5.92308 0.51923 0.00000 0
M V30 55 C 6.21154 0.50000 0.00000 0
M V30 56 C 6.22115 0.05769 0.00000 0
M V30 57 C 5.93269 0.03846 0.00000 0
M V30 58 C 7.57692 -0.39423 0.00000 0
M V30 59 C 7.82692 0.06731 0.00000 0
M V30 60 C 9.00962 0.54808 0.00000 0
M V30 61 C 9.29808 0.55769 0.00000 0
M V30 62 C 9.28846 1.00962 0.00000 0
M V30 63 C 9.00000 1.01923 0.00000 0
M V30 64 C 7.44231 0.29808 0.00000 0
M V30 65 O 7.37500 0.83654 0.00000 0
M V30 66 C 9.93269 1.15385 0.00000 0
M V30 67 C 9.91346 0.61538 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 4 5
M V30 2 1 11 12
M V30 3 1 13 14
M V30 4 1 15 16
M V30 5 1 17 18
M V30 6 1 19 20
M V30 7 1 22 23
M V30 8 1 24 25
M V30 9 1 6 17
M V30 10 1 60 61
M V30 11 1 11 32
M V30 12 1 24 33
M V30 13 1 28 36
M V30 14 1 29 38
M V30 15 1 49 50
M V30 16 1 22 62
M V30 17 1 30 37
M V30 18 1 4 26
M V30 19 1 20 53
M V30 20 1 12 31
M V30 21 1 51 52
M V30 22 1 64 21
M V30 23 1 36 53
M V30 24 1 39 40
M V30 25 1 20 52
M V30 26 1 23 66
M V30 27 1 23 67
M V30 28 1 15 10
M V30 29 1 16 65
M V30 30 1 14 47
M V30 31 1 13 46
M V30 32 2 32 33
M V30 33 2 34 53
M V30 34 2 36 51
M V30 35 2 62 63
M V30 36 2 24 39
M V30 37 2 2 3
M V30 38 2 5 6
M V30 39 2 17 28
M V30 40 2 11 40
M V30 41 2 13 41
M V30 42 2 14 4
M V30 43 2 30 59
M V30 44 2 15 42
M V30 45 2 18 43
M V30 46 2 19 57
M V30 47 2 21 44
M V30 48 2 22 61
M V30 49 2 29 48
M V30 50 2 16 64
M V30 51 1 27 12
M V30 52 1 41 48
M V30 53 1 26 48
M V30 54 2 26 49
M V30 55 2 38 50
M V30 56 1 43 51
M V30 57 2 35 52
M V30 58 1 19 54
M V30 59 2 54 55
M V30 60 1 1 55
M V30 61 2 1 56
M V30 62 1 56 57
M V30 63 1 1 3
M V30 64 1 64 2
M V30 65 2 37 58
M V30 66 1 44 58
M V30 67 1 21 59
M V30 68 1 59 42
M V30 69 1 7 63
M V30 70 2 7 60
M V30 71 1 7 8
M V30 72 1 25 45
M V30 73 1 45 46
M V30 74 2 10 9
M V30 75 1 10 8
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 25 45 46) XBONDS=(2 8 31) LABEL=HNOC
M V30 2 SUP 0 ATOMS=(3 10 9 8) XBONDS=(2 28 71) LABEL=CONH
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
104.00000
> <Source>
2008039899_31_chem
$$$$
|
CN(C)c1ccc(NOCc2cc3ccccc3c(/N=N/c3ccc4c(c3)C(=O)N(c3ccc(/N=N\c5c(O)c(C(=O)Nc6ccc(N(C)C)cc6)cc6ccccc56)cc3)C4=O)c2O)cc1
|
[C][N][Branch1][C][C][C][=C][C][=C][Branch2][Branch2][#Branch1][N][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][=Branch1][P][/N][=N][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch2][Branch1][Branch2][C][=C][C][=C][Branch2][Ring2][N][/N][=N][\C][=C][Branch1][C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][C][Ring2][Ring2][=Branch1][=O][=C][Ring2][Branch1][=Branch1][O][C][=C][Ring2][Branch1][S]
|
InChI=1S/C52H43N9O6/c1-59(2)38-20-13-34(14-21-38)53-50(64)45-28-32-10-6-8-12-42(32)47(49(45)63)57-54-35-15-24-40(25-16-35)61-51(65)43-26-19-37(29-44(43)52(61)66)55-56-46-41-11-7-5-9-31(41)27-33(48(46)62)30-67-58-36-17-22-39(23-18-36)60(3)4/h5-29,58,62-63H,30H2,1-4H3,(H,53,64)/b56-55+,57-54-
|
|
2008040463_26_chem
|
2008040463_26_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 50 56 0 0 0
M V30 BEGIN ATOM
M V30 1 C 0.80263 4.28947 0.00000 0
M V30 2 C 0.40789 4.93421 0.00000 0
M V30 3 C 9.23684 4.28947 0.00000 0
M V30 4 C 9.43421 4.90789 0.00000 0
M V30 5 C 1.42105 4.28947 0.00000 0
M V30 6 C 8.60526 4.28947 0.00000 0
M V30 7 C 0.81579 3.22368 0.00000 0
M V30 8 C 1.42105 3.22368 0.00000 0
M V30 9 C 8.60526 3.22368 0.00000 0
M V30 10 C 9.21053 3.22368 0.00000 0
M V30 11 C 3.19737 2.71053 0.00000 0
M V30 12 C 4.38158 2.71053 0.00000 0
M V30 13 C 5.63158 2.71053 0.00000 0
M V30 14 C 6.81579 2.71053 0.00000 0
M V30 15 C 8.21053 2.78947 0.00000 0
M V30 16 C 2.22368 2.80263 0.00000 0
M V30 17 N 4.92105 2.77632 0.00000 0
M V30 18 C 7.34211 2.78947 0.00000 0
M V30 19 C 1.39474 2.18421 0.00000 0
M V30 20 C 1.61842 2.80263 0.00000 0
M V30 21 C 8.60526 2.18421 0.00000 0
M V30 22 C 5.00000 2.07895 0.00000 0
M V30 23 C 9.22368 2.17105 0.00000 0
M V30 24 C 0.48684 1.65789 0.00000 0
M V30 25 C 1.71053 1.67105 0.00000 0
M V30 26 C 5.52632 1.78947 0.00000 0
M V30 27 C 4.48684 1.17105 0.00000 0
M V30 28 C 8.61842 1.11842 0.00000 0
M V30 29 C 9.22368 1.11842 0.00000 0
M V30 30 C 5.00000 0.88158 0.00000 0
M V30 31 C 0.50000 3.75000 0.00000 0
M V30 32 C 1.72368 3.78947 0.00000 0
M V30 33 C 8.30263 3.75000 0.00000 0
M V30 34 C 9.53947 3.78947 0.00000 0
M V30 35 C 3.48684 3.22368 0.00000 0
M V30 36 C 4.09211 3.22368 0.00000 0
M V30 37 C 5.92105 3.22368 0.00000 0
M V30 38 C 6.52632 3.22368 0.00000 0
M V30 39 C 3.48684 2.18421 0.00000 0
M V30 40 C 4.11842 2.18421 0.00000 0
M V30 41 C 5.92105 2.17105 0.00000 0
M V30 42 C 6.53947 2.17105 0.00000 0
M V30 43 C 0.78947 2.17105 0.00000 0
M V30 44 C 4.48684 1.80263 0.00000 0
M V30 45 C 8.30263 1.65789 0.00000 0
M V30 46 C 9.52632 1.67105 0.00000 0
M V30 47 C 0.80263 1.13158 0.00000 0
M V30 48 C 1.40789 1.13158 0.00000 0
M V30 49 C 5.52632 1.18421 0.00000 0
M V30 50 C 4.89474 0.36842 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 5
M V30 4 1 3 6
M V30 5 1 7 31
M V30 6 1 8 32
M V30 7 1 9 33
M V30 8 1 8 20
M V30 9 1 11 35
M V30 10 1 12 36
M V30 11 1 13 37
M V30 12 1 14 38
M V30 13 1 9 15
M V30 14 1 11 16
M V30 15 1 12 17
M V30 16 1 13 17
M V30 17 1 14 18
M V30 18 1 19 20
M V30 19 1 15 21
M V30 20 1 39 40
M V30 21 1 17 22
M V30 22 1 41 42
M V30 23 1 21 23
M V30 24 1 24 43
M V30 25 1 19 25
M V30 26 1 22 26
M V30 27 1 27 44
M V30 28 1 29 46
M V30 29 1 47 48
M V30 30 1 30 49
M V30 31 2 1 31
M V30 32 2 5 32
M V30 33 2 6 33
M V30 34 2 3 34
M V30 35 2 7 8
M V30 36 2 35 36
M V30 37 2 37 38
M V30 38 2 9 10
M V30 39 2 16 20
M V30 40 2 15 18
M V30 41 2 11 39
M V30 42 2 12 40
M V30 43 2 13 41
M V30 44 2 14 42
M V30 45 2 19 43
M V30 46 2 22 44
M V30 47 2 21 45
M V30 48 2 23 46
M V30 49 2 24 47
M V30 50 2 26 49
M V30 51 2 27 30
M V30 52 2 28 29
M V30 53 2 48 25
M V30 54 1 28 45
M V30 55 1 10 34
M V30 56 1 50 30
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
76.00000
> <Source>
2008040463_26_chem
$$$$
|
Cc1ccc(/C(=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C(\c4ccccc4)c4ccc(C)cc4)cc3)cc2)c2ccccc2)cc1
|
[C][C][=C][C][=C][Branch2][=Branch1][O][/C][=Branch2][Branch1][#C][=C][/C][=C][C][=C][Branch2][Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring1][Branch2][/C][=C][Branch1][=Branch2][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring2][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][P]
|
InChI=1S/C49H41N/c1-36-14-24-43(25-15-36)48(41-10-6-4-7-11-41)34-39-20-30-46(31-21-39)50(45-28-18-38(3)19-29-45)47-32-22-40(23-33-47)35-49(42-12-8-5-9-13-42)44-26-16-37(2)17-27-44/h4-35H,1-3H3/b48-34+,49-35+
|
|
2008044229_8_chem
|
2008044229_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.89231 1.41538 0.00000 0
M V30 2 N 9.75385 2.20000 0.00000 0
M V30 3 C 11.89231 2.01538 0.00000 0
M V30 4 C 16.58462 1.81538 0.00000 0
M V30 5 C 17.76923 1.81538 0.00000 0
M V30 6 O 14.00000 1.95385 0.00000 0
M V30 7 C 12.95385 1.43077 0.00000 0
M V30 8 C 15.96923 0.78462 0.00000 0
M V30 9 C 18.40000 0.80000 0.00000 0
M V30 10 C 14.78462 0.78462 0.00000 0
M V30 11 C 10.90769 0.18462 0.00000 0
M V30 12 C 12.96923 0.21538 0.00000 0
M V30 13 C 17.80000 -0.26154 0.00000 0
M V30 14 N 13.98462 0.01538 0.00000 0
M V30 15 C 11.90769 -0.40000 0.00000 0
M V30 16 C 16.60000 -0.27692 0.00000 0
M V30 17 N 18.32308 -1.10769 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 2 4 5
M V30 4 1 6 7
M V30 5 1 4 8
M V30 6 1 5 9
M V30 7 1 10 6
M V30 8 2 1 11
M V30 9 1 7 12
M V30 10 1 8 10
M V30 11 2 9 13
M V30 12 1 12 14
M V30 13 1 11 15
M V30 14 2 3 7
M V30 15 2 10 14
M V30 16 2 8 16
M V30 17 2 12 15
M V30 18 1 16 13
M V30 19 1 13 17
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
65.00000
> <Source>
2008044229_8_chem
$$$$
|
Nc1cccc(-c2nc3ccc(N)cc3o2)c1
|
[N][C][=C][C][=C][C][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][Ring1][S]
|
InChI=1S/C13H11N3O/c14-9-3-1-2-8(6-9)13-16-11-5-4-10(15)7-12(11)17-13/h1-7H,14-15H2
|
|
2008044357_8_chem
|
2008044357_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 66 69 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.54118 3.31765 0.00000 0
M V30 2 C 6.15294 3.31765 0.00000 0
M V30 3 C 3.28235 3.50588 0.00000 0
M V30 4 C 6.22353 2.12941 0.00000 0
M V30 5 C 6.57647 2.12941 0.00000 0
M V30 6 C 2.32941 2.95294 0.00000 0
M V30 7 C 2.32941 3.34118 0.00000 0
M V30 8 C 4.55294 3.50588 0.00000 0
M V30 9 C 4.56471 3.85882 0.00000 0
M V30 10 C 7.87059 3.15294 0.00000 0
M V30 11 C 7.87059 2.77647 0.00000 0
M V30 12 C 6.54118 2.95294 0.00000 0
M V30 13 C 6.55294 3.69412 0.00000 0
M V30 14 C 0.74118 3.50588 0.00000 0
M V30 15 C 1.36471 3.49412 0.00000 0
M V30 16 C 1.69412 3.34118 0.00000 0
M V30 17 C 2.02353 3.50588 0.00000 0
M V30 18 C 2.01176 2.77647 0.00000 0
M V30 19 C 2.64706 3.50588 0.00000 0
M V30 20 C 3.61176 3.34118 0.00000 0
M V30 21 C 4.24706 3.30588 0.00000 0
M V30 22 C 5.20000 3.49412 0.00000 0
M V30 23 C 5.52941 3.30588 0.00000 0
M V30 24 C 6.85882 3.31765 0.00000 0
M V30 25 C 7.54118 3.32941 0.00000 0
M V30 26 C 8.49412 3.16471 0.00000 0
M V30 27 C 6.02353 2.44706 0.00000 0
M V30 28 C 6.21176 1.48235 0.00000 0
M V30 29 O 5.56471 2.55294 0.00000 0
M V30 30 C 6.77647 1.81176 0.00000 0
M V30 31 C 6.02353 1.17647 0.00000 0
M V30 32 C 6.03529 0.51765 0.00000 0
M V30 33 C 6.22353 0.20000 0.00000 0
M V30 34 O 5.56471 1.28235 0.00000 0
M V30 35 C 8.82353 3.32941 0.00000 0
M V30 36 O 9.04706 3.25882 0.00000 0
M V30 37 C 9.45882 3.31765 0.00000 0
M V30 38 C 9.77647 3.14118 0.00000 0
M V30 39 C 8.50588 2.77647 0.00000 0
M V30 40 C 1.69412 2.96471 0.00000 0
M V30 41 C 6.57647 1.48235 0.00000 0
M V30 42 C 5.21176 3.88235 0.00000 0
M V30 43 O 4.14118 3.07059 0.00000 0
M V30 44 O 5.42353 3.07059 0.00000 0
M V30 45 O 7.44706 3.80000 0.00000 0
M V30 46 O 8.74118 3.80000 0.00000 0
M V30 47 O 1.27059 3.98824 0.00000 0
M V30 48 O 2.54118 3.98824 0.00000 0
M V30 49 C 0.41176 3.32941 0.00000 0
M V30 50 C 4.89412 3.30588 0.00000 0
M V30 51 C 4.88235 4.04706 0.00000 0
M V30 52 C 8.20000 3.32941 0.00000 0
M V30 53 C 8.18824 2.58824 0.00000 0
M V30 54 C 6.02353 1.81176 0.00000 0
M V30 55 C 10.10588 3.32941 0.00000 0
M V30 56 C 6.81176 3.95294 0.00000 0
M V30 57 C 6.02353 -0.15294 0.00000 0
M V30 58 C 3.29412 3.87059 0.00000 0
M V30 59 C 0.10588 3.52941 0.00000 0
M V30 60 O 6.12941 0.95294 0.00000 0
M V30 61 O 0.95294 3.42353 0.00000 0
M V30 62 O 2.87059 3.42353 0.00000 0
M V30 63 O 3.83529 3.61176 0.00000 0
M V30 64 O 5.75294 3.61176 0.00000 0
M V30 65 O 6.12941 2.85882 0.00000 0
M V30 66 O 7.12941 3.25882 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 58
M V30 3 1 4 5
M V30 4 1 6 7
M V30 5 1 8 9
M V30 6 1 10 11
M V30 7 1 1 12
M V30 8 1 13 56
M V30 9 1 14 49
M V30 10 1 14 61
M V30 11 1 15 61
M V30 12 1 15 16
M V30 13 1 16 17
M V30 14 1 18 40
M V30 15 1 7 19
M V30 16 1 3 62
M V30 17 1 3 20
M V30 18 1 20 63
M V30 19 1 21 63
M V30 20 1 8 21
M V30 21 1 22 50
M V30 22 1 42 51
M V30 23 1 22 23
M V30 24 1 23 64
M V30 25 1 2 64
M V30 26 1 10 25
M V30 27 1 39 53
M V30 28 1 26 52
M V30 29 1 4 27
M V30 30 1 30 41
M V30 31 1 28 31
M V30 32 1 31 60
M V30 33 1 32 60
M V30 34 1 32 33
M V30 35 1 12 65
M V30 36 1 26 35
M V30 37 1 35 36
M V30 38 1 36 37
M V30 39 1 37 38
M V30 40 1 1 13
M V30 41 1 1 24
M V30 42 2 26 39
M V30 43 2 16 40
M V30 44 2 28 41
M V30 45 2 22 42
M V30 46 2 21 43
M V30 47 2 23 44
M V30 48 2 31 34
M V30 49 2 25 45
M V30 50 2 35 46
M V30 51 2 27 29
M V30 52 2 15 47
M V30 53 2 19 48
M V30 54 2 49 59
M V30 55 2 6 18
M V30 56 2 7 17
M V30 57 2 9 51
M V30 58 2 10 52
M V30 59 2 11 53
M V30 60 2 4 54
M V30 61 2 5 30
M V30 62 2 33 57
M V30 63 1 19 62
M V30 64 2 8 50
M V30 65 1 27 65
M V30 66 1 28 54
M V30 67 2 38 55
M V30 68 1 25 66
M V30 69 1 24 66
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
85.00000
> <Source>
2008044357_8_chem
$$$$
|
C=CCOC(=O)c1cccc(C(=O)OCC(CC)(COC(=O)c2cccc(C(=O)OCC=C)c2)COC(=O)c2cccc(C(=O)OCC(C)OC(=O)c3cccc(C(=O)OCC=C)c3)c2)c1
|
[C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][#Branch1][#Branch2][C][=Branch1][C][=O][O][C][C][Branch1][Ring1][C][C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][=C][Ring1][N][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][O][C][C][=C][=C][Ring1][N][=C][Ring2][Ring1][O][=C][Ring2][Branch1][N]
|
InChI=1S/C50H48O16/c1-6-22-59-42(51)34-14-10-18-38(25-34)46(55)63-30-50(9-4,31-64-47(56)39-19-11-15-35(26-39)43(52)60-23-7-2)32-65-48(57)40-20-12-17-37(27-40)45(54)62-29-33(5)66-49(58)41-21-13-16-36(28-41)44(53)61-24-8-3/h6-8,10-21,25-28,33H,1-3,9,22-24,29-32H2,4-5H3
|
|
2008044949_80_chem
|
2008044949_80_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 28 30 1 0 0
M V30 BEGIN ATOM
M V30 1 F 0.27586 5.86207 0.00000 0
M V30 2 C 1.96552 5.62069 0.00000 0
M V30 3 C 1.20690 5.13793 0.00000 0
M V30 4 C 3.58621 5.58621 0.00000 0
M V30 5 C 2.75862 5.13793 0.00000 0
M V30 6 N 4.24138 5.41379 0.00000 0
M V30 7 C 5.17241 5.55172 0.00000 0
M V30 8 C 5.96552 5.17241 0.00000 0
M V30 9 O 3.34483 6.82759 0.00000 0
M V30 10 C 2.79310 4.20690 0.00000 0
M V30 11 C 7.55172 4.17241 0.00000 0
M V30 12 C 3.55172 3.75862 0.00000 0
M V30 13 C 6.79310 3.72414 0.00000 0
M V30 14 C 8.13793 4.03448 0.00000 0
M V30 15 C 3.55172 2.75862 0.00000 0
M V30 16 C 4.37931 2.37931 0.00000 0
M V30 17 N 1.82759 4.00000 0.00000 0
M V30 18 C 2.79310 1.41379 0.00000 0
M V30 19 C 3.58621 1.03448 0.00000 0
M V30 20 F 3.44828 0.34483 0.00000 0
M V30 21 C 7.55172 5.13793 0.00000 0
M V30 22 C 1.20690 4.24138 0.00000 0
M V30 23 C 5.96552 4.20690 0.00000 0
M V30 24 C 4.37931 1.37931 0.00000 0
M V30 25 C 6.68966 5.44828 0.00000 0
M V30 26 C 2.79310 2.41379 0.00000 0
M V30 27 O 8.82759 4.03448 0.00000 0
M V30 28 O 8.82759 4.03448 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 4 5
M V30 3 1 4 6
M V30 4 1 6 7
M V30 5 1 7 8
M V30 6 1 8 25
M V30 7 1 5 10
M V30 8 1 11 21
M V30 9 1 10 12
M V30 10 1 14 11
M V30 11 1 12 15
M V30 12 1 15 16
M V30 13 1 18 26
M V30 14 1 19 24
M V30 15 1 19 20
M V30 16 2 4 9
M V30 17 2 2 5
M V30 18 2 21 25
M V30 19 2 3 22
M V30 20 2 8 23
M V30 21 2 10 17
M V30 22 2 11 13
M V30 23 2 26 15
M V30 24 2 16 24
M V30 25 2 19 18
M V30 26 1 23 13
M V30 27 1 22 17
M V30 28 1 1 3
M V30 29 2 14 27
M V30 30 1 14 28
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 14 27 28) XBONDS=(1 10) LABEL=CO2H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
29.00000
> <Source>
2008044949_80_chem
$$$$
|
O=C(O)c1ccc(CNC(=O)c2cc(F)cnc2Cc2ccc(F)cc2)cc1
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2]
|
InChI=1S/C21H16F2N2O3/c22-16-7-3-13(4-8-16)9-19-18(10-17(23)12-24-19)20(26)25-11-14-1-5-15(6-2-14)21(27)28/h1-8,10,12H,9,11H2,(H,25,26)(H,27,28)
|
|
2008047814_2_chem
|
2008047814_2_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 17 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.39062 -1.09375 0.00000 0
M V30 2 N 7.39062 -1.46875 0.00000 0
M V30 3 C 10.26562 0.00000 0.00000 0
M V30 4 O 11.17188 0.46875 0.00000 0
M V30 5 C 10.26562 -1.06250 0.00000 0
M V30 6 N 11.15625 -1.26562 0.00000 0
M V30 7 C 8.39062 -0.01562 0.00000 0
M V30 8 C 13.00000 -0.57812 0.00000 0
M V30 9 C 15.10938 -0.56250 0.00000 0
M V30 10 C 11.82812 -0.56250 0.00000 0
M V30 11 N 16.06250 -0.42188 0.00000 0
M V30 12 C 9.31250 -1.62500 0.00000 0
M V30 13 C 9.32812 0.53125 0.00000 0
M V30 14 C 13.48438 0.34375 0.00000 0
M V30 15 C 14.53125 0.34375 0.00000 0
M V30 16 C 13.53125 -1.54688 0.00000 0
M V30 17 C 14.54688 -1.54688 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 12
M V30 4 1 5 6
M V30 5 1 7 13
M V30 6 1 8 14
M V30 7 1 9 15
M V30 8 1 4 10
M V30 9 2 1 7
M V30 10 1 3 5
M V30 11 1 8 10
M V30 12 2 5 12
M V30 13 2 3 13
M V30 14 2 6 10
M V30 15 2 8 16
M V30 16 2 9 17
M V30 17 2 14 15
M V30 18 1 16 17
M V30 19 1 9 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
64.00000
> <Source>
2008047814_2_chem
$$$$
|
Nc1ccc(-c2nc3cc(N)ccc3o2)cc1
|
[N][C][=C][C][=C][Branch1][P][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S]
|
InChI=1S/C13H11N3O/c14-9-3-1-8(2-4-9)13-16-11-7-10(15)5-6-12(11)17-13/h1-7H,14-15H2
|
|
2008049482_3_chem
|
2008049482_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 20 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.03571 1.62500 0.00000 0
M V30 2 C 10.03571 0.57143 0.00000 0
M V30 3 C 5.37500 -1.00000 0.00000 0
M V30 4 C 5.37500 0.03571 0.00000 0
M V30 5 C 4.42857 0.58929 0.00000 0
M V30 6 O 4.28571 1.80357 0.00000 0
M V30 7 C 11.87500 1.64286 0.00000 0
M V30 8 C 10.94643 0.03571 0.00000 0
M V30 9 C 8.17857 0.55357 0.00000 0
M V30 10 O 12.64286 2.33929 0.00000 0
M V30 11 S 9.00000 0.21429 0.00000 0
M V30 12 N 6.17857 0.69643 0.00000 0
M V30 13 C 3.53571 -1.03571 0.00000 0
M V30 14 C 3.53571 0.03571 0.00000 0
M V30 15 C 11.87500 0.58929 0.00000 0
M V30 16 O 7.07143 -0.87500 0.00000 0
M V30 17 C 10.94643 2.17857 0.00000 0
M V30 18 C 4.42857 -1.57143 0.00000 0
M V30 19 C 7.21429 0.07143 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 17
M V30 5 1 13 18
M V30 6 1 8 15
M V30 7 1 5 14
M V30 8 1 7 10
M V30 9 1 2 11
M V30 10 1 9 11
M V30 11 1 4 12
M V30 12 2 13 14
M V30 13 2 7 15
M V30 14 2 1 17
M V30 15 2 3 18
M V30 16 2 2 8
M V30 17 2 19 16
M V30 18 1 9 19
M V30 19 1 12 19
M V30 20 2 5 4
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
56.00000
> <Source>
2008049482_3_chem
$$$$
|
O=C(CSc1ccc(O)cc1)Nc1ccccc1O
|
[O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
|
InChI=1S/C14H13NO3S/c16-10-5-7-11(8-6-10)19-9-14(18)15-12-3-1-2-4-13(12)17/h1-8,16-17H,9H2,(H,15,18)
|
|
2008049613_14_chem
|
2008049613_14_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 28 1 0 0
M V30 BEGIN ATOM
M V30 1 C 9.02439 5.24390 0.00000 0
M V30 2 C 10.19512 4.58537 0.00000 0
M V30 3 C 12.34146 4.60976 0.00000 0
M V30 4 C 5.63415 3.34146 0.00000 0
M V30 5 C 10.14634 3.29268 0.00000 0
M V30 6 C 8.04878 3.46341 0.00000 0
M V30 7 C 6.70732 2.78049 0.00000 0
M V30 8 C 3.07317 3.65854 0.00000 0
M V30 9 C 11.31707 2.70732 0.00000 0
M V30 10 C 4.51220 1.70732 0.00000 0
M V30 11 C 11.29268 1.51220 0.00000 0
M V30 12 N 5.41463 1.21951 0.00000 0
M V30 13 O 7.60976 1.19512 0.00000 0
M V30 14 C 5.63415 -0.29268 0.00000 0
M V30 15 C 11.34146 5.17073 0.00000 0
M V30 16 C 12.41463 3.29268 0.00000 0
M V30 17 C 4.51220 2.73171 0.00000 0
M V30 18 N 8.85366 3.02439 0.00000 0
M V30 19 O 3.07317 1.21951 0.00000 0
M V30 20 C 9.04878 6.41463 0.00000 0
M V30 21 C 7.92683 4.63415 0.00000 0
M V30 22 C 12.39024 0.80488 0.00000 0
M V30 23 C 10.17073 0.87805 0.00000 0
M V30 24 C 6.75610 1.56098 0.00000 0
M V30 25 C 5.60976 4.60976 0.00000 0
M V30 26 C 4.39024 -0.92683 0.00000 0
M V30 27 N 2.39024 3.68293 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 15
M V30 3 1 4 25
M V30 4 1 2 5
M V30 5 1 6 7
M V30 6 1 4 7
M V30 7 1 5 18
M V30 8 1 9 16
M V30 9 1 10 17
M V30 10 1 9 11
M V30 11 1 12 10
M V30 12 1 12 14
M V30 13 2 2 15
M V30 14 2 3 16
M V30 15 2 4 17
M V30 16 2 6 18
M V30 17 2 5 9
M V30 18 2 7 24
M V30 19 2 10 19
M V30 20 1 12 24
M V30 21 1 13 24
M V30 22 1 11 23
M V30 23 1 11 22
M V30 24 1 1 21
M V30 25 1 1 20
M V30 26 1 14 26
M V30 27 1 8 17
M V30 28 3 27 8
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 27 8) XBONDS=(1 27) LABEL=NC
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
41.00000
> <Source>
2008049613_14_chem
$$$$
|
CCn1c(O)c(/C=N/c2c(C(C)C)cccc2C(C)C)c(C)c(C#N)c1=O
|
[C][C][N][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][/C][=N][/C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=Branch2][C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Ring2][Ring1][Branch2][=O]
|
InChI=1S/C22H27N3O2/c1-7-25-21(26)18(11-23)15(6)19(22(25)27)12-24-20-16(13(2)3)9-8-10-17(20)14(4)5/h8-10,12-14,27H,7H2,1-6H3/b24-12+
|
|
2008050342_19_chem
|
2008050342_19_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 9 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.73438 3.20312 0.00000 0
M V30 2 C 8.73438 0.65625 0.00000 0
M V30 3 C 13.12500 0.67188 0.00000 0
M V30 4 C 13.14062 3.18750 0.00000 0
M V30 5 C 15.34375 -0.62500 0.00000 0
M V30 6 C 10.93750 4.50000 0.00000 0
M V30 7 C 10.93750 -0.62500 0.00000 0
M V30 8 C 10.26562 2.04688 0.00000 0
M V30 9 N 17.31250 0.93750 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 3 4
M V30 3 1 3 5
M V30 4 1 4 6
M V30 5 1 3 7
M V30 6 1 6 8
M V30 7 1 7 8
M V30 8 1 2 7
M V30 9 1 1 6
M V30 10 1 5 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
64.00000
> <Source>
2008050342_19_chem
$$$$
|
NCC1CC2C=CC1C2
|
[N][C][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1]
|
InChI=1S/C8H13N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5,9H2
|
|
2008050365_252_chem
|
2008050365_252_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 24 26 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.02632 4.86842 0.00000 0
M V30 2 C 11.36842 4.07895 0.00000 0
M V30 3 C 8.84211 7.00000 0.00000 0
M V30 4 O 9.86842 7.89474 0.00000 0
M V30 5 C 11.31579 6.94737 0.00000 0
M V30 6 C 8.84211 5.55263 0.00000 0
M V30 7 C 11.31579 5.60526 0.00000 0
M V30 8 C 7.52632 4.86842 0.00000 0
M V30 9 C 6.39474 4.18421 0.00000 0
M V30 10 C 8.81579 4.15789 0.00000 0
M V30 11 C 8.84211 2.78947 0.00000 0
M V30 12 O 11.07895 2.94737 0.00000 0
M V30 13 C 3.81579 2.76316 0.00000 0
M V30 14 C 2.65789 2.05263 0.00000 0
M V30 15 O 4.86842 2.26316 0.00000 0
M V30 16 C 6.36842 2.71053 0.00000 0
M V30 17 C 7.55263 2.02632 0.00000 0
M V30 18 C 2.65789 0.63158 0.00000 0
M V30 19 N 3.63158 0.13158 0.00000 0
M V30 20 C 5.18421 0.36842 0.00000 0
M V30 21 C 6.00000 -0.78947 0.00000 0
M V30 22 C 3.81579 -1.50000 0.00000 0
M V30 23 C 5.13158 -1.86842 0.00000 0
M V30 24 O 12.34211 5.02632 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 4 5
M V30 4 1 3 6
M V30 5 1 5 7
M V30 6 1 1 7
M V30 7 1 8 9
M V30 8 1 1 6
M V30 9 1 1 10
M V30 10 1 10 11
M V30 11 1 2 12
M V30 12 1 13 14
M V30 13 1 13 15
M V30 14 1 15 16
M V30 15 1 16 17
M V30 16 2 11 17
M V30 17 1 14 18
M V30 18 1 18 19
M V30 19 1 19 20
M V30 20 1 20 21
M V30 21 1 19 22
M V30 22 1 21 23
M V30 23 1 22 23
M V30 24 2 8 10
M V30 25 2 9 16
M V30 26 2 2 24
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
38.00000
> <Source>
2008050365_252_chem
$$$$
|
O=C(O)C1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
|
[O][=C][Branch1][C][O][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][C][O][C][C][Ring2][Ring1][Branch1]
|
InChI=1S/C19H27NO4/c21-18(22)19(8-14-23-15-9-19)16-4-6-17(7-5-16)24-13-3-12-20-10-1-2-11-20/h4-7H,1-3,8-15H2,(H,21,22)
|
|
2008050365_476_chem
|
2008050365_476_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 35 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.89231 1.83077 0.00000 0
M V30 2 C 8.58462 1.41538 0.00000 0
M V30 3 C 7.20000 2.98462 0.00000 0
M V30 4 O 7.75385 3.56923 0.00000 0
M V30 5 C 7.20000 2.21538 0.00000 0
M V30 6 C 8.61538 2.20000 0.00000 0
M V30 7 C 6.44615 1.81538 0.00000 0
M V30 8 C 5.76923 1.40000 0.00000 0
M V30 9 C 7.18462 1.40000 0.00000 0
M V30 10 C 7.20000 0.66154 0.00000 0
M V30 11 N 8.46154 0.75385 0.00000 0
M V30 12 C 1.49231 0.58462 0.00000 0
M V30 13 N 2.09231 0.40000 0.00000 0
M V30 14 C 2.89231 0.61538 0.00000 0
M V30 15 C 3.67692 0.24615 0.00000 0
M V30 16 C 0.92308 0.00000 0.00000 0
M V30 17 C 4.30769 0.63077 0.00000 0
M V30 18 O 4.89231 0.38462 0.00000 0
M V30 19 C 6.46154 0.23077 0.00000 0
M V30 20 C 9.38462 0.36923 0.00000 0
M V30 21 C 8.12308 -0.03077 0.00000 0
M V30 22 N 10.69231 -0.29231 0.00000 0
M V30 23 C 1.33846 -0.70769 0.00000 0
M V30 24 C 2.13846 -0.53846 0.00000 0
M V30 25 C 9.38462 -0.41538 0.00000 0
M V30 26 N 8.46154 -0.53846 0.00000 0
M V30 27 C 10.06154 -0.81538 0.00000 0
M V30 28 C 5.76923 0.61538 0.00000 0
M V30 29 C 10.06154 0.76923 0.00000 0
M V30 30 C 10.84615 0.40000 0.00000 0
M V30 31 C 8.61538 3.03077 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 4 31
M V30 4 1 3 5
M V30 5 1 6 31
M V30 6 1 1 6
M V30 7 1 7 8
M V30 8 1 1 5
M V30 9 1 1 9
M V30 10 1 9 10
M V30 11 1 2 11
M V30 12 1 12 13
M V30 13 1 13 14
M V30 14 1 14 15
M V30 15 1 12 16
M V30 16 1 15 17
M V30 17 1 17 18
M V30 18 1 18 28
M V30 19 1 19 28
M V30 20 1 11 20
M V30 21 1 20 29
M V30 22 1 11 21
M V30 23 1 22 30
M V30 24 1 16 23
M V30 25 1 13 24
M V30 26 1 23 24
M V30 27 1 25 26
M V30 28 1 25 27
M V30 29 2 7 9
M V30 30 2 8 28
M V30 31 2 29 30
M V30 32 2 10 19
M V30 33 2 21 26
M V30 34 2 20 25
M V30 35 2 22 27
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
65.00000
> <Source>
2008050365_476_chem
$$$$
|
c1cc2c(cn1)ncn2CC1(c2ccc(OCCCN3CCCC3)cc2)CCOCC1
|
[C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][N][=C][N][Ring1][#Branch1][C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][#C][C][C][O][C][C][Ring2][Ring1][Branch1]
|
InChI=1S/C25H32N4O2/c1-2-13-28(12-1)14-3-15-31-22-6-4-21(5-7-22)25(9-16-30-17-10-25)19-29-20-27-23-18-26-11-8-24(23)29/h4-8,11,18,20H,1-3,9-10,12-17,19H2
|
|
2008050365_490_chem
|
2008050365_490_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 27 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.50000 2.55357 0.00000 0
M V30 2 C 9.50000 3.55357 0.00000 0
M V30 3 C 11.16071 3.57143 0.00000 0
M V30 4 C 11.16071 2.58929 0.00000 0
M V30 5 C 9.44643 1.64286 0.00000 0
M V30 6 C 10.30357 2.14286 0.00000 0
M V30 7 C 2.01786 0.25000 0.00000 0
M V30 8 O 1.80357 -0.46429 0.00000 0
M V30 9 C 11.16071 1.73214 0.00000 0
M V30 10 N 10.98214 0.94643 0.00000 0
M V30 11 C 9.48214 0.75000 0.00000 0
M V30 12 C 3.66071 -0.62500 0.00000 0
M V30 13 N 3.50000 0.46429 0.00000 0
M V30 14 C 8.62500 2.16071 0.00000 0
M V30 15 C 2.78571 0.73214 0.00000 0
M V30 16 C 5.32143 0.25000 0.00000 0
M V30 17 C 6.10714 0.73214 0.00000 0
M V30 18 C 2.83929 -1.12500 0.00000 0
M V30 19 C 4.48214 0.73214 0.00000 0
M V30 20 C 7.76786 0.73214 0.00000 0
M V30 21 O 6.76786 0.48214 0.00000 0
M V30 22 O 10.12500 4.23214 0.00000 0
M V30 23 C 7.80357 1.66071 0.00000 0
M V30 24 C 8.60714 0.30357 0.00000 0
M V30 25 C 10.23214 0.23214 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 5 11
M V30 7 1 12 13
M V30 8 1 6 9
M V30 9 1 14 23
M V30 10 1 7 15
M V30 11 1 16 17
M V30 12 1 12 18
M V30 13 1 1 6
M V30 14 1 16 19
M V30 15 1 20 21
M V30 16 1 20 24
M V30 17 1 17 21
M V30 18 1 3 22
M V30 19 1 13 15
M V30 20 1 10 25
M V30 21 1 13 19
M V30 22 1 8 18
M V30 23 1 2 22
M V30 24 1 4 6
M V30 25 2 20 23
M V30 26 2 11 24
M V30 27 2 14 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
56.00000
> <Source>
2008050365_490_chem
$$$$
|
CNCC1(c2ccc(OCCCN3CCOCC3)cc2)CCOCC1
|
[C][N][C][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][O][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][S][C][C][O][C][C][Ring2][Ring1][=Branch1]
|
InChI=1S/C20H32N2O3/c1-21-17-20(7-13-23-14-8-20)18-3-5-19(6-4-18)25-12-2-9-22-10-15-24-16-11-22/h3-6,21H,2,7-17H2,1H3
|
|
2008050365_50_chem
|
2008050365_50_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 29 31 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.69118 1.63235 0.00000 0
M V30 2 C 10.32353 1.23529 0.00000 0
M V30 3 C 9.05882 2.69118 0.00000 0
M V30 4 O 9.58824 3.17647 0.00000 0
M V30 5 C 10.32353 2.69118 0.00000 0
M V30 6 C 9.05882 1.98529 0.00000 0
M V30 7 C 10.32353 2.00000 0.00000 0
M V30 8 C 8.41176 1.60294 0.00000 0
M V30 9 C 7.73529 1.25000 0.00000 0
M V30 10 C 9.04412 1.23529 0.00000 0
M V30 11 C 9.02941 0.51471 0.00000 0
M V30 12 N 10.22059 0.61765 0.00000 0
M V30 13 C 3.83824 0.52941 0.00000 0
M V30 14 C 3.22059 0.14706 0.00000 0
M V30 15 N 4.44118 0.25000 0.00000 0
M V30 16 C 5.17647 0.50000 0.00000 0
M V30 17 C 5.79412 0.17647 0.00000 0
M V30 18 C 6.41176 0.51471 0.00000 0
M V30 19 O 6.98529 0.25000 0.00000 0
M V30 20 C 7.72059 0.51471 0.00000 0
M V30 21 C 8.36765 0.19118 0.00000 0
M V30 22 C 3.22059 -0.55882 0.00000 0
M V30 23 C 4.52941 -0.57353 0.00000 0
M V30 24 C 1.88235 -0.57353 0.00000 0
M V30 25 C 2.58824 -0.91176 0.00000 0
M V30 26 C 3.83824 -0.91176 0.00000 0
M V30 27 C 11.00000 0.17647 0.00000 0
M V30 28 C 9.64706 0.16176 0.00000 0
M V30 29 O 1.13235 -0.80882 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 4 5
M V30 4 1 3 6
M V30 5 1 5 7
M V30 6 1 1 7
M V30 7 1 1 6
M V30 8 1 8 9
M V30 9 1 1 10
M V30 10 1 10 11
M V30 11 1 2 12
M V30 12 1 13 14
M V30 13 1 13 15
M V30 14 1 15 16
M V30 15 1 16 17
M V30 16 1 17 18
M V30 17 1 18 19
M V30 18 1 19 20
M V30 19 1 20 21
M V30 20 1 12 28
M V30 21 1 12 27
M V30 22 1 14 22
M V30 23 1 15 23
M V30 24 1 24 25
M V30 25 1 22 25
M V30 26 1 22 26
M V30 27 1 23 26
M V30 28 2 8 10
M V30 29 2 9 20
M V30 30 2 11 21
M V30 31 1 29 24
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
68.00000
> <Source>
2008050365_50_chem
$$$$
|
CN(C)CC1(c2ccc(OCCCN3CCC(CCO)CC3)cc2)CCOCC1
|
[C][N][Branch1][C][C][C][C][Branch2][Ring1][=C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][C][N][C][C][C][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1][C][C][O][C][C][Ring2][Ring1][=Branch2]
|
InChI=1S/C24H40N2O3/c1-25(2)20-24(11-18-28-19-12-24)22-4-6-23(7-5-22)29-17-3-13-26-14-8-21(9-15-26)10-16-27/h4-7,21,27H,3,8-20H2,1-2H3
|
|
2008050544_6_chem
|
2008050544_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 19 21 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.93182 2.15909 0.00000 0
M V30 2 C 3.22727 2.13636 0.00000 0
M V30 3 C 7.86364 3.86364 0.00000 0
M V30 4 C 7.84091 2.18182 0.00000 0
M V30 5 C 4.93182 3.79545 0.00000 0
M V30 6 C 3.27273 3.88636 0.00000 0
M V30 7 C 1.52273 4.61364 0.00000 0
M V30 8 C 9.36364 4.61364 0.00000 0
M V30 9 C 6.38636 1.34091 0.00000 0
M V30 10 C 6.38636 4.65909 0.00000 0
M V30 11 C 6.29545 6.56818 0.00000 0
M V30 12 C 9.36364 1.90909 0.00000 0
M V30 13 C 1.56818 1.93182 0.00000 0
M V30 14 O 10.34091 3.27273 0.00000 0
M V30 15 O 0.54545 3.25000 0.00000 0
M V30 16 O 9.36364 0.25000 0.00000 0
M V30 17 O 9.34091 6.25000 0.00000 0
M V30 18 O 1.47727 6.25000 0.00000 0
M V30 19 O 1.56818 0.25000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 1 5
M V30 4 1 2 6
M V30 5 1 6 7
M V30 6 1 3 8
M V30 7 1 1 9
M V30 8 1 10 11
M V30 9 1 4 9
M V30 10 1 4 12
M V30 11 1 3 10
M V30 12 1 2 13
M V30 13 1 12 14
M V30 14 1 7 15
M V30 15 1 13 15
M V30 16 1 8 14
M V30 17 2 12 16
M V30 18 2 8 17
M V30 19 2 7 18
M V30 20 2 13 19
M V30 21 2 5 10
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
44.00000
> <Source>
2008050544_6_chem
$$$$
|
CC1=CC(C2CC(=O)OC2=O)CC2C(=O)OC(=O)C12
|
[C][C][=C][C][Branch1][N][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][=O][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][Ring2][Ring1][C][Ring1][#Branch1]
|
InChI=1S/C13H12O6/c1-5-2-6(7-4-9(14)18-11(7)15)3-8-10(5)13(17)19-12(8)16/h2,6-8,10H,3-4H2,1H3
|
|
2008050567_7_chem
|
2008050567_7_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 8 8 0 0 0
M V30 BEGIN ATOM
M V30 1 C 25.16000 2.08000 0.00000 0
M V30 2 C 27.84000 2.08000 0.00000 0
M V30 3 C 24.04000 -0.12000 0.00000 0
M V30 4 C 29.20000 -0.16000 0.00000 0
M V30 5 C 25.28000 -2.56000 0.00000 0
M V30 6 C 27.80000 -2.56000 0.00000 0
M V30 7 C 21.44000 -0.08000 0.00000 0
M V30 8 C 31.76000 -0.20000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 3 7
M V30 5 1 3 5
M V30 6 1 4 6
M V30 7 1 5 6
M V30 8 1 4 8
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
25.00000
> <Source>
2008050567_7_chem
$$$$
|
CC1CCC(C)CC1
|
[C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1]
|
InChI=1S/C8H16/c1-7-3-5-8(2)6-4-7/h7-8H,3-6H2,1-2H3
|
|
2008056680_130_chem
|
2008056680_130_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 16 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.26471 1.70588 0.00000 0
M V30 2 C 9.29412 0.50000 0.00000 0
M V30 3 C 8.23529 -0.11765 0.00000 0
M V30 4 N 4.94118 1.88235 0.00000 0
M V30 5 C 1.97059 2.32353 0.00000 0
M V30 6 C 1.82353 3.67647 0.00000 0
M V30 7 C 0.76471 3.08824 0.00000 0
M V30 8 C 7.17647 1.73529 0.00000 0
M V30 9 C 6.14706 2.29412 0.00000 0
M V30 10 O 3.91176 3.67647 0.00000 0
M V30 11 C 0.76471 1.88235 0.00000 0
M V30 12 O 2.82353 1.88235 0.00000 0
M V30 13 I 10.29412 2.47059 0.00000 0
M V30 14 C 7.20588 0.47059 0.00000 0
M V30 15 C 8.26471 2.26471 0.00000 0
M V30 16 C 4.08824 2.17647 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 5 6
M V30 3 1 5 7
M V30 4 1 8 9
M V30 5 1 8 15
M V30 6 1 5 11
M V30 7 1 12 16
M V30 8 1 1 13
M V30 9 2 8 14
M V30 10 2 10 16
M V30 11 2 1 15
M V30 12 2 2 3
M V30 13 1 4 9
M V30 14 1 4 16
M V30 15 1 14 3
M V30 16 1 5 12
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
34.00000
> <Source>
2008056680_130_chem
$$$$
|
CC(C)(C)OC(=O)NCc1cccc(I)c1
|
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][C][I][=C][Ring1][#Branch1]
|
InChI=1S/C12H16INO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h4-7H,8H2,1-3H3,(H,14,15)
|
|
2008056680_159_chem
|
2008056680_159_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 15 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.17647 1.70588 0.00000 0
M V30 2 C 6.17647 0.41176 0.00000 0
M V30 3 C 4.02941 1.70588 0.00000 0
M V30 4 O 1.67647 0.61765 0.00000 0
M V30 5 C 7.26471 2.32353 0.00000 0
M V30 6 C 8.32353 1.73529 0.00000 0
M V30 7 C 2.88235 2.35294 0.00000 0
M V30 8 C 7.55882 0.76471 0.00000 0
M V30 9 O 9.32353 2.50000 0.00000 0
M V30 10 O 0.61765 2.50000 0.00000 0
M V30 11 C 4.02941 0.44118 0.00000 0
M V30 12 C 5.08824 2.32353 0.00000 0
M V30 13 C 5.11765 -0.20588 0.00000 0
M V30 14 C 8.82353 0.82353 0.00000 0
M V30 15 C 1.88235 1.73529 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 11 13
M V30 3 1 1 5
M V30 4 1 3 7
M V30 5 1 5 6
M V30 6 1 7 15
M V30 7 2 4 15
M V30 8 2 3 11
M V30 9 2 1 12
M V30 10 2 2 13
M V30 11 1 3 12
M V30 12 1 9 6
M V30 13 1 6 8
M V30 14 1 6 14
M V30 15 1 10 15
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
34.00000
> <Source>
2008056680_159_chem
$$$$
|
CC(C)(O)Cc1cccc(CC(=O)O)c1
|
[C][C][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][Ring1][#Branch2]
|
InChI=1S/C12H16O3/c1-12(2,15)8-10-5-3-4-9(6-10)7-11(13)14/h3-6,15H,7-8H2,1-2H3,(H,13,14)
|
|
2008056719_47_chem
|
2008056719_47_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 35 4 0 0
M V30 BEGIN ATOM
M V30 1 C 2.08421 1.90526 0.00000 0
M V30 2 C 3.40000 1.11579 0.00000 0
M V30 3 C 2.10526 0.36842 0.00000 0
M V30 4 N 1.51579 1.34737 0.00000 0
M V30 5 C 1.32632 -0.02105 0.00000 0
M V30 6 N 2.81053 0.60000 0.00000 0
M V30 7 C 4.22105 1.12632 0.00000 0
M V30 8 C 4.65263 1.90526 0.00000 0
M V30 9 C 4.69474 0.35789 0.00000 0
M V30 10 C 5.46316 0.37895 0.00000 0
M V30 11 C 5.94737 1.17895 0.00000 0
M V30 12 C 5.46316 1.90526 0.00000 0
M V30 13 N 6.58947 1.35789 0.00000 0
M V30 14 C 7.13684 1.87368 0.00000 0
M V30 15 C 7.81053 2.11579 0.00000 0
M V30 16 O 8.25263 2.11579 0.00000 0
M V30 17 C 7.13684 0.43158 0.00000 0
M V30 18 C 7.78947 0.61053 0.00000 0
M V30 19 O 8.23158 0.61053 0.00000 0
M V30 20 O 8.70526 0.61053 0.00000 0
M V30 21 O 8.72632 2.11579 0.00000 0
M V30 22 Br 5.72632 -0.14737 0.00000 0
M V30 23 C 1.34737 2.72632 0.00000 0
M V30 24 N 2.81053 2.11579 0.00000 0
M V30 25 Cl 0.50526 2.72632 0.00000 0
M V30 26 Cl 0.50526 -0.02105 0.00000 0
M V30 27 C 9.20000 2.10526 0.00000 0
M V30 28 C 9.17895 0.60000 0.00000 0
M V30 29 C 9.20000 2.10526 0.00000 0
M V30 30 C 9.17895 0.60000 0.00000 0
M V30 31 Cl 0.50526 2.72632 0.00000 0
M V30 32 Cl 0.50526 2.72632 0.00000 0
M V30 33 Cl 0.50526 -0.02105 0.00000 0
M V30 34 Cl 0.50526 -0.02105 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 23
M V30 2 1 3 4
M V30 3 1 2 6
M V30 4 1 11 12
M V30 5 1 11 13
M V30 6 1 13 14
M V30 7 1 14 15
M V30 8 1 17 13
M V30 9 1 17 18
M V30 10 1 3 5
M V30 11 2 1 4
M V30 12 2 3 6
M V30 13 1 1 24
M V30 14 2 24 2
M V30 15 1 2 7
M V30 16 2 7 9
M V30 17 1 7 8
M V30 18 2 8 12
M V30 19 2 10 11
M V30 20 1 9 10
M V30 21 1 10 22
M V30 22 2 15 16
M V30 23 1 15 21
M V30 24 1 21 27
M V30 25 1 27 29
M V30 26 2 18 19
M V30 27 1 18 20
M V30 28 1 20 28
M V30 29 1 28 30
M V30 30 1 25 31
M V30 31 1 25 32
M V30 32 1 25 23
M V30 33 1 26 33
M V30 34 1 26 34
M V30 35 1 26 5
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(5 15 16 21 27 29) XBONDS=(1 7) LABEL=COOC2H5
M V30 2 SUP 0 ATOMS=(5 18 19 20 28 30) XBONDS=(1 9) LABEL=COOC2H5
M V30 3 SUP 0 ATOMS=(4 25 31 32 23) XBONDS=(1 1) LABEL=Cl3C
M V30 4 SUP 0 ATOMS=(4 26 33 34 5) XBONDS=(1 10) LABEL=Cl3C
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
95.00000
> <Source>
2008056719_47_chem
$$$$
| null | null | null |
|
2008056902_6_chem
|
2008056902_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.63333 1.72222 0.00000 0
M V30 2 C 9.81111 1.73333 0.00000 0
M V30 3 C 6.01111 2.63333 0.00000 0
M V30 4 C 11.38889 2.63333 0.00000 0
M V30 5 C 5.53333 1.72222 0.00000 0
M V30 6 C 7.60000 1.72222 0.00000 0
M V30 7 C 11.87778 1.70000 0.00000 0
M V30 8 O 4.18889 1.95556 0.00000 0
M V30 9 O 12.80000 1.93333 0.00000 0
M V30 10 C 6.02222 0.81111 0.00000 0
M V30 11 C 11.37778 0.80000 0.00000 0
M V30 12 C 7.10000 2.63333 0.00000 0
M V30 13 C 10.30000 2.63333 0.00000 0
M V30 14 C 7.11111 0.80000 0.00000 0
M V30 15 C 10.31111 0.80000 0.00000 0
M V30 16 C 8.65556 2.78889 0.00000 0
M V30 17 C 8.68889 0.62222 0.00000 0
M V30 18 Br 11.80000 0.11111 0.00000 0
M V30 19 Br 11.81111 3.73333 0.00000 0
M V30 20 Br 4.92222 3.75556 0.00000 0
M V30 21 Br 4.91111 0.12222 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 5
M V30 3 1 6 12
M V30 4 1 2 13
M V30 5 1 4 7
M V30 6 1 1 6
M V30 7 1 10 14
M V30 8 1 11 15
M V30 9 2 3 12
M V30 10 2 4 13
M V30 11 2 5 10
M V30 12 2 6 14
M V30 13 2 2 15
M V30 14 2 7 11
M V30 15 1 1 17
M V30 16 1 1 16
M V30 17 1 20 3
M V30 18 1 4 19
M V30 19 1 11 18
M V30 20 1 10 21
M V30 21 1 7 9
M V30 22 1 8 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
90.00000
> <Source>
2008056902_6_chem
$$$$
|
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
|
[C][C][Branch1][C][C][Branch2][Ring1][C][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][C][Branch1][C][Br][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2]
|
InChI=1S/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3
|
|
2008058707_41_chem
|
2008058707_41_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 27 27 6 0 0
M V30 BEGIN ATOM
M V30 1 N 7.56250 0.37500 0.00000 0
M V30 2 C 7.78125 -0.87500 0.00000 0
M V30 3 N 8.50000 2.00000 0.00000 0
M V30 4 C 10.43750 -2.31250 0.00000 0
M V30 5 N 10.37500 -1.25000 0.00000 0
M V30 6 N 9.43750 0.37500 0.00000 0
M V30 7 C 6.65625 -2.46875 0.00000 0
M V30 8 N 6.81250 -1.43750 0.00000 0
M V30 9 C 11.37500 -0.68750 0.00000 0
M V30 10 C 9.62500 -0.84375 0.00000 0
M V30 11 N 8.50000 -1.21875 0.00000 0
M V30 12 C 9.50000 2.53125 0.00000 0
M V30 13 O 10.62500 2.53125 0.00000 0
M V30 14 C 11.12500 2.53125 0.00000 0
M V30 15 C 7.71875 2.53125 0.00000 0
M V30 16 O 6.53125 2.53125 0.00000 0
M V30 17 C 6.09375 2.53125 0.00000 0
M V30 18 C 4.40625 -0.90625 0.00000 0
M V30 19 O 4.84375 -0.90625 0.00000 0
M V30 20 C 6.00000 -0.90625 0.00000 0
M V30 21 C 5.06250 -2.46875 0.00000 0
M V30 22 O 5.50000 -2.46875 0.00000 0
M V30 23 O 11.56250 -2.31250 0.00000 0
M V30 24 C 12.03125 -2.31250 0.00000 0
M V30 25 O 12.46875 -0.71875 0.00000 0
M V30 26 C 12.96875 -0.71875 0.00000 0
M V30 27 C 8.71875 0.59375 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 27
M V30 3 1 4 5
M V30 4 1 6 27
M V30 5 1 7 8
M V30 6 1 5 9
M V30 7 1 20 8
M V30 8 1 2 8
M V30 9 1 10 11
M V30 10 1 10 5
M V30 11 1 15 3
M V30 12 1 3 12
M V30 13 2 6 10
M V30 14 2 11 2
M V30 15 2 1 27
M V30 16 1 17 16
M V30 17 1 16 15
M V30 18 1 4 23
M V30 19 1 23 24
M V30 20 1 18 19
M V30 21 1 19 20
M V30 22 1 21 22
M V30 23 1 22 7
M V30 24 1 12 13
M V30 25 1 13 14
M V30 26 1 9 25
M V30 27 1 25 26
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(3 17 16 15) XBONDS=(1 11) LABEL=H3COH2C
M V30 2 SUP 0 ATOMS=(3 4 23 24) XBONDS=(1 3) LABEL=CH2OCH3
M V30 3 SUP 0 ATOMS=(3 18 19 20) XBONDS=(1 7) LABEL=H3COH2C
M V30 4 SUP 0 ATOMS=(3 21 22 7) XBONDS=(1 5) LABEL=H3COH2C
M V30 5 SUP 0 ATOMS=(3 12 13 14) XBONDS=(1 12) LABEL=CH2OCH3
M V30 6 SUP 0 ATOMS=(3 9 25 26) XBONDS=(1 6) LABEL=CH2OCH3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
32.00000
> <Source>
2008058707_41_chem
$$$$
|
COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1
|
[C][O][C][N][Branch1][Ring2][C][O][C][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][O][C][C][O][C][=N][C][Branch1][#Branch2][N][Branch1][Ring2][C][O][C][C][O][C][=N][Ring2][Ring1][Ring2]
|
InChI=1S/C15H30N6O6/c1-22-7-19(8-23-2)13-16-14(20(9-24-3)10-25-4)18-15(17-13)21(11-26-5)12-27-6/h7-12H2,1-6H3
|
|
2008063226_9_chem
|
2008063226_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 35 39 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.13043 9.54348 0.00000 0
M V30 2 C 6.89130 9.13043 0.00000 0
M V30 3 C 5.39130 8.21739 0.00000 0
M V30 4 C 6.17391 7.78261 0.00000 0
M V30 5 N 6.04348 7.08696 0.00000 0
M V30 6 C 6.15217 5.97826 0.00000 0
M V30 7 C 1.69565 6.00000 0.00000 0
M V30 8 C 2.47826 5.58696 0.00000 0
M V30 9 C 3.89130 5.56522 0.00000 0
M V30 10 C 5.39130 5.56522 0.00000 0
M V30 11 C 6.84783 5.58696 0.00000 0
M V30 12 C 2.50000 4.69565 0.00000 0
M V30 13 C 5.39130 4.71739 0.00000 0
M V30 14 C 3.93478 4.71739 0.00000 0
M V30 15 C 4.67391 4.30435 0.00000 0
M V30 16 C 6.15217 4.28261 0.00000 0
M V30 17 N 6.00000 3.60870 0.00000 0
M V30 18 C 6.13043 2.54348 0.00000 0
M V30 19 C 5.39130 2.10870 0.00000 0
M V30 20 C 6.84783 1.21739 0.00000 0
M V30 21 C 6.10870 0.80435 0.00000 0
M V30 22 C 5.39130 9.08696 0.00000 0
M V30 23 C 6.89130 8.19565 0.00000 0
M V30 24 O 1.58696 7.10870 0.00000 0
M V30 25 C 4.69565 5.97826 0.00000 0
M V30 26 O 4.54348 7.08696 0.00000 0
M V30 27 C 3.17391 6.00000 0.00000 0
M V30 28 C 6.84783 4.67391 0.00000 0
M V30 29 C 3.19565 4.28261 0.00000 0
M V30 30 O 4.52174 3.65217 0.00000 0
M V30 31 C 6.84783 2.13043 0.00000 0
M V30 32 C 5.39130 1.21739 0.00000 0
M V30 33 O 0.82609 5.82609 0.00000 0
M V30 34 C 6.15217 9.84783 0.00000 0
M V30 35 C 6.13043 -0.15217 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 22
M V30 3 1 4 23
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 7 8
M V30 7 1 9 25
M V30 8 1 10 25
M V30 9 1 6 11
M V30 10 1 8 12
M V30 11 1 10 13
M V30 12 1 14 29
M V30 13 1 14 15
M V30 14 1 13 15
M V30 15 1 16 28
M V30 16 1 16 17
M V30 17 1 17 18
M V30 18 1 18 19
M V30 19 1 20 31
M V30 20 1 21 32
M V30 21 1 21 35
M V30 22 2 1 22
M V30 23 2 2 23
M V30 24 2 3 4
M V30 25 2 25 26
M V30 26 2 8 27
M V30 27 2 6 10
M V30 28 2 9 14
M V30 29 2 11 28
M V30 30 2 13 16
M V30 31 2 30 15
M V30 32 2 18 31
M V30 33 2 19 32
M V30 34 2 20 21
M V30 35 2 7 24
M V30 36 1 7 33
M V30 37 1 27 9
M V30 38 2 12 29
M V30 39 1 1 34
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
46.00000
> <Source>
2008063226_9_chem
$$$$
|
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccc(C(=O)O)cc2C3=O)cc1
|
[C][C][=C][C][=C][Branch2][Ring2][#C][N][C][=C][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring2][C]
|
InChI=1S/C29H22N2O4/c1-16-3-8-19(9-4-16)30-23-13-14-24(31-20-10-5-17(2)6-11-20)26-25(23)27(32)21-12-7-18(29(34)35)15-22(21)28(26)33/h3-15,30-31H,1-2H3,(H,34,35)
|
|
2008063265_97_chem
|
2008063265_97_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 13 14 0 0 0
M V30 BEGIN ATOM
M V30 1 C 4.89286 3.39286 0.00000 0
M V30 2 C 4.89286 5.64286 0.00000 0
M V30 3 C 10.35714 4.46429 0.00000 0
M V30 4 C 8.17857 4.50000 0.00000 0
M V30 5 C 3.00000 2.35714 0.00000 0
M V30 6 C 3.03571 6.64286 0.00000 0
M V30 7 N 6.64286 3.00000 0.00000 0
M V30 8 O 6.60714 6.57143 0.00000 0
M V30 9 C 1.21429 5.57143 0.00000 0
M V30 10 C 1.21429 3.39286 0.00000 0
M V30 11 C 11.57143 2.39286 0.00000 0
M V30 12 C 0.96429 -1.00000 0.00000 0
M V30 13 O 2.71429 0.50000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 6 9
M V30 4 1 3 11
M V30 5 1 1 7
M V30 6 1 5 10
M V30 7 1 2 8
M V30 8 2 9 10
M V30 9 2 1 5
M V30 10 2 2 6
M V30 11 1 5 13
M V30 12 1 12 13
M V30 13 2 4 7
M V30 14 1 8 4
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
28.00000
> <Source>
2008063265_97_chem
$$$$
|
CCc1nc2c(OC)cccc2o1
|
[C][C][C][=N][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][Ring1][O]
|
InChI=1S/C10H11NO2/c1-3-9-11-10-7(12-2)5-4-6-8(10)13-9/h4-6H,3H2,1-2H3
|
|
2008063341_35_chem
|
2008063341_35_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 5 4 0 0 0
M V30 BEGIN ATOM
M V30 1 O 9.42857 5.21429 0.00000 0
M V30 2 O 4.82143 0.71429 0.00000 0
M V30 3 O 4.96429 9.71429 0.00000 0
M V30 4 P 5.00000 5.21429 0.00000 0
M V30 5 C 1.03571 4.60714 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 4
M V30 2 1 5 4
M V30 3 1 4 2
M V30 4 2 3 4
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
28.00000
> <Source>
2008063341_35_chem
$$$$
|
CP(=O)(O)O
|
[C][P][=Branch1][C][=O][Branch1][C][O][O]
|
InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)
|
|
2008066062_6_chem
|
2008066062_6_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 6 6 2 0 0
M V30 BEGIN ATOM
M V30 1 O 20.09091 3.90909 0.00000 0
M V30 2 O 24.61818 3.96364 0.00000 0
M V30 3 C 23.76364 6.67273 0.00000 0
M V30 4 O 20.70909 0.10909 0.00000 0
M V30 5 P 22.34545 2.30909 0.00000 0
M V30 6 C 20.96364 6.63636 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 5
M V30 2 2 4 5
M V30 3 1 6 3
M V30 4 1 6 1
M V30 5 1 3 2
M V30 6 1 1 5
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 LABEL=H2
M V30 2 SUP 0 LABEL=H2
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
55.00000
> <Source>
2008066062_6_chem
$$$$
|
O=[PH]1OCCO1
|
[O][=PH1][O][C][C][O][Ring1][Branch1]
|
InChI=1S/C2H5O3P/c3-6-4-1-2-5-6/h6H,1-2H2
|
|
2008066499_8_chem
|
2008066499_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 33 6 0 0
M V30 BEGIN ATOM
M V30 1 C 10.69136 6.35802 0.00000 0
M V30 2 C 9.76543 7.33333 0.00000 0
M V30 3 C 11.97531 6.35802 0.00000 0
M V30 4 C 12.50617 7.33333 0.00000 0
M V30 5 N 9.85185 5.44444 0.00000 0
M V30 6 C 10.69136 4.11111 0.00000 0
M V30 7 C 11.97531 4.09877 0.00000 0
M V30 8 N 12.40741 5.46914 0.00000 0
M V30 9 C 10.03704 2.97531 0.00000 0
M V30 10 C 12.64198 2.98765 0.00000 0
M V30 11 N 13.76543 3.08642 0.00000 0
M V30 12 C 10.70370 1.87654 0.00000 0
M V30 13 C 12.06173 1.88889 0.00000 0
M V30 14 C 8.07407 1.87654 0.00000 0
M V30 15 C 14.55556 1.88889 0.00000 0
M V30 16 C 6.83951 2.08642 0.00000 0
M V30 17 N 6.35802 2.07407 0.00000 0
M V30 18 C 15.56790 2.14815 0.00000 0
M V30 19 N 16.08642 2.14815 0.00000 0
M V30 20 N 9.88889 1.07407 0.00000 0
M V30 21 C 8.74074 0.76543 0.00000 0
M V30 22 C 13.91358 0.76543 0.00000 0
M V30 23 C 8.51852 -0.22222 0.00000 0
M V30 24 N 8.61728 3.03704 0.00000 0
M V30 25 N 9.02469 -0.22222 0.00000 0
M V30 26 N 12.49383 1.07407 0.00000 0
M V30 27 C 14.23457 -0.01235 0.00000 0
M V30 28 N 9.28395 7.33333 0.00000 0
M V30 29 N 13.01235 7.34568 0.00000 0
M V30 30 N 14.74074 0.00000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 2 1 3
M V30 4 1 1 5
M V30 5 2 5 6
M V30 6 2 7 8
M V30 7 1 6 7
M V30 8 1 6 9
M V30 9 1 7 10
M V30 10 2 10 11
M V30 11 1 9 12
M V30 12 1 10 13
M V30 13 1 24 14
M V30 14 1 15 11
M V30 15 1 14 16
M V30 16 1 12 13
M V30 17 1 15 18
M V30 18 2 12 20
M V30 19 2 14 21
M V30 20 2 15 22
M V30 21 1 20 21
M V30 22 1 22 26
M V30 23 1 21 23
M V30 24 2 24 9
M V30 25 2 13 26
M V30 26 1 22 27
M V30 27 1 3 8
M V30 28 3 18 19
M V30 29 3 27 30
M V30 30 3 23 25
M V30 31 3 17 16
M V30 32 3 4 29
M V30 33 3 28 2
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 18 19) XBONDS=(1 17) LABEL=CN
M V30 2 SUP 0 ATOMS=(2 27 30) XBONDS=(1 26) LABEL=CN
M V30 3 SUP 0 ATOMS=(2 23 25) XBONDS=(1 23) LABEL=CN
M V30 4 SUP 0 ATOMS=(2 17 16) XBONDS=(1 15) LABEL=NC
M V30 5 SUP 0 ATOMS=(2 4 29) XBONDS=(1 2) LABEL=CN
M V30 6 SUP 0 ATOMS=(2 28 2) XBONDS=(1 1) LABEL=NC
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
81.00000
> <Source>
2008066499_8_chem
$$$$
|
N#Cc1nc2c3nc(C#N)c(C#N)nc3c3nc(C#N)c(C#N)nc3c2nc1C#N
|
[N][#C][C][=N][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=N][C][Ring1][#Branch2][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][Ring1][C][#N][=N][C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch1][N][=C][Ring2][Ring1][#Branch2][C][#N]
|
InChI=1S/C18N12/c19-1-7-8(2-20)26-14-13(25-7)15-17(29-10(4-22)9(3-21)27-15)18-16(14)28-11(5-23)12(6-24)30-18
|
|
2008069221_44_chem
|
2008069221_44_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 38 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.62162 1.22973 0.00000 0
M V30 2 C 12.52703 1.22973 0.00000 0
M V30 3 C 2.95946 0.44595 0.00000 0
M V30 4 C 4.78378 0.47297 0.00000 0
M V30 5 C 11.16216 0.44595 0.00000 0
M V30 6 C 11.62162 -0.35135 0.00000 0
M V30 7 C 12.52703 -0.35135 0.00000 0
M V30 8 C 4.32432 -0.33784 0.00000 0
M V30 9 C 3.41892 -0.32432 0.00000 0
M V30 10 N 4.62162 -0.98649 0.00000 0
M V30 11 N 11.04054 -0.97297 0.00000 0
M V30 12 C 5.66216 -1.13514 0.00000 0
M V30 13 C 7.43243 -1.14865 0.00000 0
M V30 14 C 8.39189 -1.14865 0.00000 0
M V30 15 C 10.13514 -1.13514 0.00000 0
M V30 16 C 3.41892 -1.97297 0.00000 0
M V30 17 C 12.51351 -1.93243 0.00000 0
M V30 18 C 6.12162 -1.94595 0.00000 0
M V30 19 C 4.29730 -1.94595 0.00000 0
M V30 20 C 11.60811 -1.91892 0.00000 0
M V30 21 C 2.95946 -2.72973 0.00000 0
M V30 22 C 4.74324 -2.71622 0.00000 0
M V30 23 C 12.95946 -2.70270 0.00000 0
M V30 24 C 3.41892 -3.51351 0.00000 0
M V30 25 C 4.29730 -3.51351 0.00000 0
M V30 26 C 11.60811 -3.51351 0.00000 0
M V30 27 C 12.56757 -3.51351 0.00000 0
M V30 28 C 3.41892 1.22973 0.00000 0
M V30 29 C 4.32432 1.22973 0.00000 0
M V30 30 C 13.00000 0.45946 0.00000 0
M V30 31 C 6.13514 -0.35135 0.00000 0
M V30 32 C 6.98649 -0.35135 0.00000 0
M V30 33 C 8.82432 -0.37838 0.00000 0
M V30 34 C 9.70270 -0.37838 0.00000 0
M V30 35 C 7.01351 -1.94595 0.00000 0
M V30 36 C 8.81081 -1.94595 0.00000 0
M V30 37 C 9.72973 -1.94595 0.00000 0
M V30 38 C 11.14865 -2.74324 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 28
M V30 3 1 4 29
M V30 4 2 1 5
M V30 5 1 5 6
M V30 6 1 7 30
M V30 7 1 8 9
M V30 8 1 8 10
M V30 9 1 6 11
M V30 10 1 12 31
M V30 11 1 13 32
M V30 12 1 14 33
M V30 13 1 15 34
M V30 14 1 9 16
M V30 15 1 10 12
M V30 16 1 13 14
M V30 17 1 11 15
M V30 18 1 7 17
M V30 19 2 12 18
M V30 20 1 10 19
M V30 21 1 20 11
M V30 22 1 18 35
M V30 23 1 36 37
M V30 24 1 17 20
M V30 25 1 16 21
M V30 26 1 19 22
M V30 27 2 17 23
M V30 28 2 21 24
M V30 29 2 22 25
M V30 30 1 26 38
M V30 31 1 23 27
M V30 32 1 24 25
M V30 33 2 28 29
M V30 34 2 2 30
M V30 35 2 3 9
M V30 36 2 4 8
M V30 37 2 6 7
M V30 38 2 31 32
M V30 39 2 33 34
M V30 40 2 13 35
M V30 41 2 14 36
M V30 42 2 15 37
M V30 43 2 16 19
M V30 44 2 20 38
M V30 45 2 26 27
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
74.00000
> <Source>
2008069221_44_chem
$$$$
|
c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
|
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][C][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2]
|
InChI=1S/C36H24N2/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38/h1-24H
|
|
2008069331_37_chem
|
2008069331_37_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 56 60 6 0 0
M V30 BEGIN ATOM
M V30 1 C 10.84043 0.94681 0.00000 0
M V30 2 N 10.22340 1.02128 0.00000 0
M V30 3 N 9.71277 1.02128 0.00000 0
M V30 4 C 7.48936 0.91489 0.00000 0
M V30 5 N 6.90426 1.03191 0.00000 0
M V30 6 N 6.40426 1.03191 0.00000 0
M V30 7 C 9.28723 0.91489 0.00000 0
M V30 8 C 5.96809 0.91489 0.00000 0
M V30 9 C 12.61702 1.46809 0.00000 0
M V30 10 C 12.61702 0.94681 0.00000 0
M V30 11 C 7.50000 0.40426 0.00000 0
M V30 12 C 9.28723 0.41489 0.00000 0
M V30 13 C 10.82979 1.44681 0.00000 0
M V30 14 C 5.68085 1.37234 0.00000 0
M V30 15 C 5.21277 1.37234 0.00000 0
M V30 16 C 8.81915 0.13830 0.00000 0
M V30 17 S 8.73404 -0.27660 0.00000 0
M V30 18 C 4.92553 0.90426 0.00000 0
M V30 19 N 4.31915 1.03191 0.00000 0
M V30 20 C 11.29787 0.68085 0.00000 0
M V30 21 S 11.18085 0.26596 0.00000 0
M V30 22 C 12.18085 1.72340 0.00000 0
M V30 23 C 11.72340 1.45745 0.00000 0
M V30 24 C 8.80851 1.17021 0.00000 0
M V30 25 C 8.37234 0.41489 0.00000 0
M V30 26 C 11.72340 0.93617 0.00000 0
M V30 27 C 12.18085 0.68085 0.00000 0
M V30 28 O 7.84043 1.79787 0.00000 0
M V30 29 O 12.07447 2.34043 0.00000 0
M V30 30 N 8.73404 1.80851 0.00000 0
M V30 31 S 7.14894 0.06383 0.00000 0
M V30 32 S 12.96809 0.78723 0.00000 0
M V30 33 S 5.98936 1.85106 0.00000 0
M V30 34 C 5.20213 0.45745 0.00000 0
M V30 35 C 5.71277 0.45745 0.00000 0
M V30 36 C 8.37234 0.91489 0.00000 0
M V30 37 C 11.28723 1.72340 0.00000 0
M V30 38 C 7.93617 0.13830 0.00000 0
M V30 39 C 7.93617 1.18085 0.00000 0
M V30 40 O 3.84043 1.03191 0.00000 0
M V30 41 O 6.25532 1.84043 0.00000 0
M V30 42 O 6.69149 0.06383 0.00000 0
M V30 43 O 9.01064 -0.27660 0.00000 0
M V30 44 O 11.45745 0.25532 0.00000 0
M V30 45 O 13.23404 0.78723 0.00000 0
M V30 46 O 13.23404 0.78723 0.00000 0
M V30 47 O 13.23404 0.78723 0.00000 0
M V30 48 O 11.45745 0.25532 0.00000 0
M V30 49 O 11.45745 0.25532 0.00000 0
M V30 50 O 9.01064 -0.27660 0.00000 0
M V30 51 O 9.01064 -0.27660 0.00000 0
M V30 52 O 6.69149 0.06383 0.00000 0
M V30 53 O 6.69149 0.06383 0.00000 0
M V30 54 O 6.25532 1.84043 0.00000 0
M V30 55 O 6.25532 1.84043 0.00000 0
M V30 56 O 3.84043 1.03191 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 4 5
M V30 3 1 3 7
M V30 4 1 6 8
M V30 5 1 9 10
M V30 6 1 4 11
M V30 7 1 7 12
M V30 8 1 1 13
M V30 9 1 14 15
M V30 10 1 18 19
M V30 11 1 20 21
M V30 12 1 22 23
M V30 13 1 24 36
M V30 14 1 16 25
M V30 15 1 25 38
M V30 16 1 18 34
M V30 17 1 26 27
M V30 18 1 28 39
M V30 19 1 20 26
M V30 20 1 22 29
M V30 21 1 23 37
M V30 22 1 36 39
M V30 23 1 24 30
M V30 24 1 32 10
M V30 25 2 34 35
M V30 26 2 25 36
M V30 27 2 23 26
M V30 28 2 12 16
M V30 29 2 11 38
M V30 30 2 4 39
M V30 31 2 5 6
M V30 32 2 8 14
M V30 33 2 9 22
M V30 34 2 10 27
M V30 35 2 7 24
M V30 36 2 15 18
M V30 37 2 1 20
M V30 38 2 2 3
M V30 39 1 31 11
M V30 40 1 14 33
M V30 41 1 16 17
M V30 42 1 35 8
M V30 43 2 13 37
M V30 44 1 45 32
M V30 45 2 32 46
M V30 46 2 32 47
M V30 47 1 44 21
M V30 48 2 21 48
M V30 49 2 21 49
M V30 50 1 43 17
M V30 51 2 17 50
M V30 52 2 17 51
M V30 53 1 42 31
M V30 54 2 31 52
M V30 55 2 31 53
M V30 56 1 41 33
M V30 57 2 33 54
M V30 58 2 33 55
M V30 59 1 40 19
M V30 60 1 19 56
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 32 45 46 47) XBONDS=(1 24) LABEL=SO3H
M V30 2 SUP 0 ATOMS=(4 21 44 48 49) XBONDS=(1 11) LABEL=SO3H
M V30 3 SUP 0 ATOMS=(4 17 43 50 51) XBONDS=(1 41) LABEL=SO3H
M V30 4 SUP 0 ATOMS=(4 42 52 53 31) XBONDS=(1 39) LABEL=HO3S
M V30 5 SUP 0 ATOMS=(4 33 41 54 55) XBONDS=(1 40) LABEL=SO3H
M V30 6 SUP 0 ATOMS=(3 40 56 19) XBONDS=(1 10) LABEL=O2N
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
94.00000
> <Source>
2008069331_37_chem
$$$$
|
Nc1c(/N=N\c2ccc3c(O)cc(S(=O)(=O)O)cc3c2S(=O)(=O)O)cc(S(=O)(=O)O)c2cc(S(=O)(=O)O)c(/N=N\c3ccc(N(O)O)cc3S(=O)(=O)O)c(O)c12
|
[N][C][=C][Branch2][Ring2][=Branch1][/N][=N][\C][=C][C][=C][C][Branch1][C][O][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][C][Ring1][O][=C][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][=C][Branch2][Ring1][#Branch2][/N][=N][\C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][O][O][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][O][=C][Ring2][Branch1][#Branch1][Ring2][Ring1][#Branch2]
|
InChI=1S/C26H20N6O19S5/c27-23-17(30-29-16-4-2-12-13(26(16)56(49,50)51)6-11(7-18(12)33)52(37,38)39)9-19(53(40,41)42)14-8-21(55(46,47)48)24(25(34)22(14)23)31-28-15-3-1-10(32(35)36)5-20(15)54(43,44)45/h1-9,33-36H,27H2,(H,37,38,39)(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b30-29-,31-28-
|
|
2008069363_9_chem
|
2008069363_9_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 58 65 0 0 0
M V30 BEGIN ATOM
M V30 1 C 7.09091 0.36364 0.00000 0
M V30 2 C 4.31579 1.85646 0.00000 0
M V30 3 C 4.58852 1.85646 0.00000 0
M V30 4 C 4.15311 1.60287 0.00000 0
M V30 5 C 4.70335 1.59809 0.00000 0
M V30 6 C 6.66507 1.57895 0.00000 0
M V30 7 C 7.22967 1.59809 0.00000 0
M V30 8 C 4.29665 1.35885 0.00000 0
M V30 9 C 4.57416 1.35885 0.00000 0
M V30 10 C 5.14833 1.35885 0.00000 0
M V30 11 C 5.41627 1.35885 0.00000 0
M V30 12 C 5.97608 1.34928 0.00000 0
M V30 13 C 6.24880 1.34928 0.00000 0
M V30 14 C 5.55024 1.12440 0.00000 0
M V30 15 N 4.61244 1.21053 0.00000 0
M V30 16 C 5.81818 1.12440 0.00000 0
M V30 17 C 6.38278 1.11962 0.00000 0
M V30 18 N 6.56938 1.19139 0.00000 0
M V30 19 C 5.12919 0.87081 0.00000 0
M V30 20 C 5.41148 0.87081 0.00000 0
M V30 21 C 5.96172 0.87081 0.00000 0
M V30 22 C 6.26794 0.87081 0.00000 0
M V30 23 C 4.56459 0.87560 0.00000 0
M V30 24 C 4.30144 0.87560 0.00000 0
M V30 25 C 4.15311 0.65072 0.00000 0
M V30 26 C 6.66986 0.62201 0.00000 0
M V30 27 C 7.22488 0.61722 0.00000 0
M V30 28 C 4.28230 0.38278 0.00000 0
M V30 29 C 4.55981 0.37799 0.00000 0
M V30 30 C 0.78469 0.22010 0.00000 0
M V30 31 C 1.07177 0.22010 0.00000 0
M V30 32 C 10.21053 0.15789 0.00000 0
M V30 33 C 10.50239 0.15789 0.00000 0
M V30 34 C 1.20574 -0.00957 0.00000 0
M V30 35 C 10.06220 -0.07177 0.00000 0
M V30 36 C 2.28230 0.07177 0.00000 0
M V30 37 C 2.97608 0.06699 0.00000 0
M V30 38 C 3.66986 0.06220 0.00000 0
M V30 39 C 0.77990 -0.26794 0.00000 0
M V30 40 C 1.05742 -0.26794 0.00000 0
M V30 41 C 8.63158 0.02871 0.00000 0
M V30 42 C 9.32057 0.02392 0.00000 0
M V30 43 C 10.21531 -0.32057 0.00000 0
M V30 44 C 10.49282 -0.32057 0.00000 0
M V30 45 C 6.83732 1.84211 0.00000 0
M V30 46 C 7.11005 1.84211 0.00000 0
M V30 47 C 6.81818 1.34928 0.00000 0
M V30 48 C 7.10048 1.34928 0.00000 0
M V30 49 C 4.99043 1.11483 0.00000 0
M V30 50 C 6.80383 0.85167 0.00000 0
M V30 51 C 7.09091 0.85167 0.00000 0
M V30 52 C 4.70813 0.64115 0.00000 0
M V30 53 C 6.81818 0.36364 0.00000 0
M V30 54 C 0.64593 -0.00957 0.00000 0
M V30 55 C 10.64115 -0.06699 0.00000 0
M V30 56 C 7.94258 0.03349 0.00000 0
M V30 57 C 7.24402 0.03828 0.00000 0
M V30 58 C 1.58373 0.08134 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 57
M V30 2 1 2 3
M V30 3 2 2 4
M V30 4 2 3 5
M V30 5 1 6 45
M V30 6 1 7 46
M V30 7 1 4 8
M V30 8 1 5 9
M V30 9 1 10 11
M V30 10 1 9 15
M V30 11 1 12 13
M V30 12 1 47 48
M V30 13 1 18 47
M V30 14 2 11 14
M V30 15 1 15 49
M V30 16 1 14 16
M V30 17 1 17 18
M V30 18 1 19 49
M V30 19 1 14 20
M V30 20 1 16 21
M V30 21 1 17 22
M V30 22 1 23 24
M V30 23 1 23 15
M V30 24 1 18 50
M V30 25 2 24 25
M V30 26 1 26 50
M V30 27 1 27 51
M V30 28 1 25 28
M V30 29 1 29 52
M V30 30 2 28 29
M V30 31 1 1 53
M V30 32 1 32 33
M V30 33 2 31 34
M V30 34 2 32 35
M V30 35 1 36 37
M V30 36 1 39 54
M V30 37 1 34 40
M V30 38 1 35 43
M V30 39 2 45 46
M V30 40 2 6 47
M V30 41 2 7 48
M V30 42 2 8 9
M V30 43 2 10 49
M V30 44 2 12 16
M V30 45 2 13 17
M V30 46 2 19 20
M V30 47 2 21 22
M V30 48 2 50 51
M V30 49 2 23 52
M V30 50 2 26 53
M V30 51 2 1 27
M V30 52 2 30 54
M V30 53 2 39 40
M V30 54 2 43 44
M V30 55 1 34 58
M V30 56 2 58 36
M V30 57 2 37 38
M V30 58 1 30 31
M V30 59 1 28 38
M V30 60 2 56 57
M V30 61 1 41 56
M V30 62 2 42 41
M V30 63 1 42 35
M V30 64 2 33 55
M V30 65 1 44 55
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
209.00000
> <Source>
2008069363_9_chem
$$$$
|
C(C=Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C=CC=Cc5ccccc5)cc4)cc3)cc2)cc1)=Cc1ccccc1
|
[C][Branch2][#Branch1][Ring1][C][=C][C][=C][C][=C][Branch2][=Branch1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][S][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C56H44N2/c1-5-17-45(18-6-1)21-13-15-23-47-29-37-53(38-30-47)57(51-25-9-3-10-26-51)55-41-33-49(34-42-55)50-35-43-56(44-36-50)58(52-27-11-4-12-28-52)54-39-31-48(32-40-54)24-16-14-22-46-19-7-2-8-20-46/h1-44H
|
|
2008070901_38_chem
|
2008070901_38_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 25 2 0 0
M V30 BEGIN ATOM
M V30 1 C 4.50000 1.26190 0.00000 0
M V30 2 C 5.88095 1.26190 0.00000 0
M V30 3 C 4.48810 3.67857 0.00000 0
M V30 4 C 5.85714 3.67857 0.00000 0
M V30 5 C 6.58333 2.48810 0.00000 0
M V30 6 C 7.95238 2.47619 0.00000 0
M V30 7 C 3.78571 2.45238 0.00000 0
M V30 8 C 2.08333 4.26190 0.00000 0
M V30 9 C 10.04762 1.26190 0.00000 0
M V30 10 N 8.55952 1.50000 0.00000 0
M V30 11 O 2.22619 3.05952 0.00000 0
M V30 12 C 10.03571 3.70238 0.00000 0
M V30 13 C 10.58333 5.15476 0.00000 0
M V30 14 N 8.54762 3.92857 0.00000 0
M V30 15 O 3.32143 4.91667 0.00000 0
M V30 16 C 10.58333 0.28571 0.00000 0
M V30 17 N 10.60714 2.72619 0.00000 0
M V30 18 Cl 11.16667 0.28571 0.00000 0
M V30 19 Cl 11.15476 5.15476 0.00000 0
M V30 20 Cl 11.16667 0.28571 0.00000 0
M V30 21 Cl 11.16667 0.28571 0.00000 0
M V30 22 Cl 11.15476 5.15476 0.00000 0
M V30 23 Cl 11.15476 5.15476 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 5 6
M V30 3 1 8 15
M V30 4 1 2 5
M V30 5 1 9 10
M V30 6 1 8 11
M V30 7 1 7 11
M V30 8 1 12 13
M V30 9 1 6 14
M V30 10 1 3 15
M V30 11 1 9 16
M V30 12 1 12 17
M V30 13 2 12 14
M V30 14 2 3 7
M V30 15 2 4 5
M V30 16 2 9 17
M V30 17 1 3 4
M V30 18 1 7 1
M V30 19 2 6 10
M V30 20 1 16 18
M V30 21 1 16 20
M V30 22 1 16 21
M V30 23 1 13 19
M V30 24 1 13 22
M V30 25 1 13 23
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 16 18 20 21) XBONDS=(1 11) LABEL=CCl3
M V30 2 SUP 0 ATOMS=(4 13 19 22 23) XBONDS=(1 8) LABEL=CCl3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
84.00000
> <Source>
2008070901_38_chem
$$$$
|
ClC(Cl)(Cl)c1nc(-c2ccc3c(c2)OCO3)nc(C(Cl)(Cl)Cl)n1
|
[Cl][C][Branch1][C][Cl][Branch1][C][Cl][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][=N][Ring2][Ring1][Ring1]
|
InChI=1S/C12H5Cl6N3O2/c13-11(14,15)9-19-8(20-10(21-9)12(16,17)18)5-1-2-6-7(3-5)23-4-22-6/h1-3H,4H2
|
|
2008071559_3_chem
|
2008071559_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 10 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 10.74667 -2.52000 0.00000 0
M V30 2 O 8.09333 -0.74667 0.00000 0
M V30 3 C 10.76000 4.02667 0.00000 0
M V30 4 S 8.05333 2.88000 0.00000 0
M V30 5 O 15.29333 2.28000 0.00000 0
M V30 6 S 12.93333 2.94667 0.00000 0
M V30 7 O 12.97333 -0.68000 0.00000 0
M V30 8 O 5.68000 2.28000 0.00000 0
M V30 9 O 6.36000 4.64000 0.00000 0
M V30 10 O 14.73333 4.68000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 6
M V30 4 1 2 4
M V30 5 1 6 7
M V30 6 1 1 7
M V30 7 2 9 4
M V30 8 2 6 10
M V30 9 2 4 8
M V30 10 2 6 5
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
75.00000
> <Source>
2008071559_3_chem
$$$$
|
O=S1(=O)CS(=O)(=O)OCO1
|
[O][=S][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][O][Ring1][=Branch2]
|
InChI=1S/C2H4O6S2/c3-9(4)2-10(5,6)8-1-7-9/h1-2H2
|
|
2008072905_2_chem
|
2008072905_2_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 44 45 0 0 0
M V30 BEGIN ATOM
M V30 1 C 8.98925 1.31183 0.00000 0
M V30 2 C 1.03226 1.51613 0.00000 0
M V30 3 C 8.62366 1.95699 0.00000 0
M V30 4 C 9.00000 2.17204 0.00000 0
M V30 5 C 9.36559 1.95699 0.00000 0
M V30 6 C 2.54839 1.53763 0.00000 0
M V30 7 C 4.06452 1.53763 0.00000 0
M V30 8 C 9.37634 1.52688 0.00000 0
M V30 9 C 0.66667 1.30108 0.00000 0
M V30 10 C 1.40860 1.29032 0.00000 0
M V30 11 C 1.76344 1.50538 0.00000 0
M V30 12 C 3.25806 1.48387 0.00000 0
M V30 13 C 4.80645 1.50538 0.00000 0
M V30 14 C 5.54839 1.49462 0.00000 0
M V30 15 C 6.29032 1.49462 0.00000 0
M V30 16 C 5.94624 1.29032 0.00000 0
M V30 17 C 7.05376 1.49462 0.00000 0
M V30 18 C 7.81720 1.50538 0.00000 0
M V30 19 C 7.46237 1.27957 0.00000 0
M V30 20 C 8.60215 1.51613 0.00000 0
M V30 21 C 0.65591 0.86022 0.00000 0
M V30 22 O 0.00000 0.60215 0.00000 0
M V30 23 C 1.03226 0.64516 0.00000 0
M V30 24 C 1.40860 0.86022 0.00000 0
M V30 25 C 2.93548 1.30108 0.00000 0
M V30 26 C 3.69892 1.30108 0.00000 0
M V30 27 C 4.49462 1.32258 0.00000 0
M V30 28 C 5.17204 1.27957 0.00000 0
M V30 29 C 8.21505 1.30108 0.00000 0
M V30 30 C 2.20430 1.22581 0.00000 0
M V30 31 C 6.69892 1.25806 0.00000 0
M V30 32 C 0.74194 1.83871 0.00000 0
M V30 33 C 1.41935 1.87097 0.00000 0
M V30 34 C 1.83871 0.56989 0.00000 0
M V30 35 C 2.56989 1.97849 0.00000 0
M V30 36 C 4.06452 1.96774 0.00000 0
M V30 37 C 5.95699 0.78495 0.00000 0
M V30 38 C 7.48387 0.81720 0.00000 0
M V30 39 C 8.68817 0.90323 0.00000 0
M V30 40 C 9.33333 0.92473 0.00000 0
M V30 41 C 8.17204 2.23656 0.00000 0
M V30 42 O 0.95699 0.12903 0.00000 0
M V30 43 O 8.90323 2.82796 0.00000 0
M V30 44 O 9.82796 2.37634 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 39
M V30 2 1 2 32
M V30 3 1 3 41
M V30 4 1 3 4
M V30 5 1 4 5
M V30 6 1 2 33
M V30 7 1 6 35
M V30 8 1 7 36
M V30 9 1 5 8
M V30 10 1 2 9
M V30 11 1 2 10
M V30 12 1 10 11
M V30 13 1 6 30
M V30 14 1 12 25
M V30 15 1 7 26
M V30 16 1 13 27
M V30 17 1 14 28
M V30 18 1 15 16
M V30 19 1 17 31
M V30 20 1 18 19
M V30 21 1 20 29
M V30 22 1 1 20
M V30 23 1 1 8
M V30 24 1 9 21
M V30 25 1 16 37
M V30 26 1 19 38
M V30 27 1 1 40
M V30 28 1 21 23
M V30 29 1 23 24
M V30 30 1 24 34
M V30 31 2 4 43
M V30 32 2 3 20
M V30 33 2 11 30
M V30 34 2 6 25
M V30 35 2 26 12
M V30 36 2 7 27
M V30 37 2 28 13
M V30 38 2 14 16
M V30 39 2 15 31
M V30 40 2 17 19
M V30 41 2 18 29
M V30 42 2 10 24
M V30 43 2 23 42
M V30 44 1 44 5
M V30 45 1 21 22
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
93.00000
> <Source>
2008072905_2_chem
$$$$
|
CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C(=O)C(O)CC2(C)C)C(C)(C)CC(O)C1=O
|
[C][C][=C][Branch2][Branch1][Ring2][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][/C][=C][/C][=C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][O][C][C][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][C][Ring2][Ring2][#Branch2][=O]
|
InChI=1S/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
|
|
2008073993_3_chem
|
2008073993_3_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 10 0 0 0
M V30 BEGIN ATOM
M V30 1 C 3.92958 0.71127 0.00000 0
M V30 2 C 7.11972 0.72535 0.00000 0
M V30 3 C 10.29577 0.73239 0.00000 0
M V30 4 C 5.52817 -0.36620 0.00000 0
M V30 5 O 5.51408 -1.96479 0.00000 0
M V30 6 C 8.71127 -0.35211 0.00000 0
M V30 7 C 11.90141 -0.34507 0.00000 0
M V30 8 O 11.88732 -1.94366 0.00000 0
M V30 9 C 3.17606 -0.30282 0.00000 0
M V30 10 C 13.30282 0.28873 0.00000 0
M V30 11 O 8.70423 -1.95775 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 9
M V30 2 1 4 5
M V30 3 1 7 8
M V30 4 1 10 7
M V30 5 1 3 7
M V30 6 1 6 3
M V30 7 1 6 2
M V30 8 1 4 2
M V30 9 1 4 1
M V30 10 1 6 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
142.00000
> <Source>
2008073993_3_chem
$$$$
|
CCC(O)CC(O)CC(C)O
|
[C][C][C][Branch1][C][O][C][C][Branch1][C][O][C][C][Branch1][C][C][O]
|
InChI=1S/C8H18O3/c1-3-7(10)5-8(11)4-6(2)9/h6-11H,3-5H2,1-2H3
|
|
2008074751_10_chem
|
2008074751_10_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 29 1 0 0
M V30 BEGIN ATOM
M V30 1 N 8.07692 9.23077 0.00000 0
M V30 2 N 12.73846 0.01538 0.00000 0
M V30 3 N 9.55385 1.86154 0.00000 0
M V30 4 N 7.44615 3.09231 0.00000 0
M V30 5 N 5.29231 3.10769 0.00000 0
M V30 6 N 4.24615 4.96923 0.00000 0
M V30 7 C 7.43077 9.26154 0.00000 0
M V30 8 C 5.49231 9.00000 0.00000 0
M V30 9 C 4.47692 8.41538 0.00000 0
M V30 10 C 6.58462 8.38462 0.00000 0
M V30 11 C 6.58462 7.13846 0.00000 0
M V30 12 C 5.49231 6.56923 0.00000 0
M V30 13 C 5.50769 5.33846 0.00000 0
M V30 14 C 6.56923 3.49231 0.00000 0
M V30 15 C 8.67692 3.46154 0.00000 0
M V30 16 C 9.76923 2.84615 0.00000 0
M V30 17 C 7.60000 1.66154 0.00000 0
M V30 18 C 8.66154 1.04615 0.00000 0
M V30 19 C 10.81538 1.01538 0.00000 0
M V30 20 C 11.84615 1.63077 0.00000 0
M V30 21 C 12.95385 1.00000 0.00000 0
M V30 22 C 11.86154 -0.83077 0.00000 0
M V30 23 C 4.47692 7.15385 0.00000 0
M V30 24 C 6.58462 4.70769 0.00000 0
M V30 25 C 4.41538 3.50769 0.00000 0
M V30 26 C 10.81538 -0.23077 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 8 9
M V30 2 1 10 7
M V30 3 1 10 11
M V30 4 1 12 23
M V30 5 2 11 12
M V30 6 1 13 12
M V30 7 1 13 6
M V30 8 1 14 24
M V30 9 1 5 25
M V30 10 1 14 4
M V30 11 1 4 15
M V30 12 1 15 16
M V30 13 1 16 3
M V30 14 1 4 17
M V30 15 1 3 18
M V30 16 1 3 19
M V30 17 1 19 20
M V30 18 2 20 21
M V30 19 1 21 2
M V30 20 1 22 26
M V30 21 2 9 23
M V30 22 2 13 24
M V30 23 2 6 25
M V30 24 2 14 5
M V30 25 2 19 26
M V30 26 2 2 22
M V30 27 2 8 10
M V30 28 1 17 18
M V30 29 3 7 1
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 7 1) XBONDS=(1 2) LABEL=CN
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
65.00000
> <Source>
2008074751_10_chem
$$$$
|
N#Cc1cccc(-c2cc(N3CCN(c4ccncc4)CC3)ncn2)c1
|
[N][#C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2]
|
InChI=1S/C20H18N6/c21-14-16-2-1-3-17(12-16)19-13-20(24-15-23-19)26-10-8-25(9-11-26)18-4-6-22-7-5-18/h1-7,12-13,15H,8-11H2
|
|
2008074751_5_chem
|
2008074751_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 26 29 0 0 0
M V30 BEGIN ATOM
M V30 1 Cl 7.01370 8.38356 0.00000 0
M V30 2 N 11.76712 0.16438 0.00000 0
M V30 3 N 8.91781 1.83562 0.00000 0
M V30 4 N 7.02740 2.93151 0.00000 0
M V30 5 N 5.12329 2.93151 0.00000 0
M V30 6 N 4.17808 4.57534 0.00000 0
M V30 7 Cl 5.10959 9.49315 0.00000 0
M V30 8 C 5.31507 8.16438 0.00000 0
M V30 9 C 4.35616 7.60274 0.00000 0
M V30 10 C 6.26027 7.63014 0.00000 0
M V30 11 C 4.35616 6.54795 0.00000 0
M V30 12 C 6.27397 6.56164 0.00000 0
M V30 13 C 5.31507 5.98630 0.00000 0
M V30 14 C 5.31507 4.90411 0.00000 0
M V30 15 C 6.24658 4.35616 0.00000 0
M V30 16 C 6.24658 3.26027 0.00000 0
M V30 17 C 8.12329 3.27397 0.00000 0
M V30 18 C 9.08219 2.72603 0.00000 0
M V30 19 C 7.19178 1.63014 0.00000 0
M V30 20 C 8.13699 1.08219 0.00000 0
M V30 21 C 10.04110 1.06849 0.00000 0
M V30 22 C 10.98630 1.61644 0.00000 0
M V30 23 C 11.95890 1.05479 0.00000 0
M V30 24 C 11.01370 -0.57534 0.00000 0
M V30 25 C 4.35616 3.27397 0.00000 0
M V30 26 C 10.04110 -0.01370 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 8 9
M V30 2 2 8 10
M V30 3 2 9 11
M V30 4 1 10 12
M V30 5 1 11 13
M V30 6 1 13 14
M V30 7 1 14 6
M V30 8 2 14 15
M V30 9 1 15 16
M V30 10 1 5 25
M V30 11 1 16 4
M V30 12 1 4 17
M V30 13 1 17 18
M V30 14 1 18 3
M V30 15 1 4 19
M V30 16 1 3 20
M V30 17 1 3 21
M V30 18 1 21 22
M V30 19 2 22 23
M V30 20 1 23 2
M V30 21 1 24 26
M V30 22 2 12 13
M V30 23 2 6 25
M V30 24 2 16 5
M V30 25 2 21 26
M V30 26 2 2 24
M V30 27 1 10 1
M V30 28 1 19 20
M V30 29 1 8 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
73.00000
> <Source>
2008074751_5_chem
$$$$
|
Clc1ccc(-c2cc(N3CCN(c4ccncc4)CC3)ncn2)cc1Cl
|
[Cl][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][C][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2][Cl]
|
InChI=1S/C19H17Cl2N5/c20-16-2-1-14(11-17(16)21)18-12-19(24-13-23-18)26-9-7-25(8-10-26)15-3-5-22-6-4-15/h1-6,11-13H,7-10H2
|
|
2008074837_20_chem
|
2008074837_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 22 2 0 0
M V30 BEGIN ATOM
M V30 1 C 1.02778 2.61111 0.00000 0
M V30 2 C 0.19444 2.19444 0.00000 0
M V30 3 C 1.88889 2.16667 0.00000 0
M V30 4 C 2.55556 2.86111 0.00000 0
M V30 5 C 1.86111 1.19444 0.00000 0
M V30 6 C 4.66667 0.72222 0.00000 0
M V30 7 C 1.00000 0.69444 0.00000 0
M V30 8 C 2.66667 0.69444 0.00000 0
M V30 9 C 6.58333 0.69444 0.00000 0
M V30 10 O 3.50000 0.88889 0.00000 0
M V30 11 C 7.41667 0.88889 0.00000 0
M V30 12 C 0.19444 1.19444 0.00000 0
M V30 13 C 5.11111 1.52778 0.00000 0
M V30 14 C 6.11111 1.52778 0.00000 0
M V30 15 C 6.16667 -0.08333 0.00000 0
M V30 16 C 5.11111 -0.08333 0.00000 0
M V30 17 C 8.66667 0.88889 0.00000 0
M V30 18 O 3.02778 2.83333 0.00000 0
M V30 19 O 9.13889 0.86111 0.00000 0
M V30 20 O 9.13889 0.86111 0.00000 0
M V30 21 O 3.02778 2.83333 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 5
M V30 4 1 6 13
M V30 5 1 7 12
M V30 6 1 5 8
M V30 7 1 9 14
M V30 8 1 8 10
M V30 9 1 6 10
M V30 10 1 9 11
M V30 11 1 15 16
M V30 12 2 1 3
M V30 13 2 2 12
M V30 14 2 13 14
M V30 15 2 5 7
M V30 16 2 6 16
M V30 17 2 9 15
M V30 18 1 11 17
M V30 19 2 17 19
M V30 20 1 17 20
M V30 21 2 4 18
M V30 22 1 4 21
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 11 17 19 20) XBONDS=(1 10) LABEL=CH2CO2H
M V30 2 SUP 0 ATOMS=(3 4 18 21) XBONDS=(1 2) LABEL=CO2H
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
36.00000
> <Source>
2008074837_20_chem
$$$$
|
O=C(O)Cc1ccc(OCc2ccccc2C(=O)O)cc1
|
[O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][S][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][P]
|
InChI=1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
|
|
2008074837_24_chem
|
2008074837_24_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 2 0 0
M V30 BEGIN ATOM
M V30 1 C 0.84211 2.50000 0.00000 0
M V30 2 C 0.10526 2.05263 0.00000 0
M V30 3 C 2.34211 2.68421 0.00000 0
M V30 4 C 1.65789 1.13158 0.00000 0
M V30 5 C 0.86842 0.63158 0.00000 0
M V30 6 C 4.34211 0.68421 0.00000 0
M V30 7 C 6.18421 0.68421 0.00000 0
M V30 8 O 3.23684 0.84211 0.00000 0
M V30 9 C 6.97368 0.84211 0.00000 0
M V30 10 C 1.68421 2.02632 0.00000 0
M V30 11 C 0.10526 1.10526 0.00000 0
M V30 12 C 4.76316 1.42105 0.00000 0
M V30 13 C 5.73684 1.42105 0.00000 0
M V30 14 C 2.36842 0.60526 0.00000 0
M V30 15 C 4.76316 -0.10526 0.00000 0
M V30 16 C 5.73684 -0.07895 0.00000 0
M V30 17 C 8.13158 0.84211 0.00000 0
M V30 18 C 9.31579 0.84211 0.00000 0
M V30 19 C 3.52632 2.68421 0.00000 0
M V30 20 O 8.57895 0.84211 0.00000 0
M V30 21 O 2.78947 2.68421 0.00000 0
M V30 22 O 2.78947 2.68421 0.00000 0
M V30 23 O 8.57895 0.84211 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 10
M V30 3 1 4 10
M V30 4 1 5 11
M V30 5 1 6 12
M V30 6 1 7 13
M V30 7 1 6 8
M V30 8 1 7 9
M V30 9 1 15 16
M V30 10 2 1 10
M V30 11 2 2 11
M V30 12 2 12 13
M V30 13 2 4 5
M V30 14 2 6 15
M V30 15 2 7 16
M V30 16 1 4 14
M V30 17 1 8 14
M V30 18 2 3 21
M V30 19 1 3 22
M V30 20 1 22 19
M V30 21 1 9 17
M V30 22 2 17 20
M V30 23 1 17 23
M V30 24 1 23 18
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 3 21 22 19) XBONDS=(1 2) LABEL=CO2CH3
M V30 2 SUP 0 ATOMS=(5 9 17 20 23 18) XBONDS=(1 8) LABEL=CH2CO2CH3
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
38.00000
> <Source>
2008074837_24_chem
$$$$
|
COC(=O)Cc1ccc(OCc2ccccc2C(=O)OC)cc1
|
[C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][P][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring2][Ring1][C]
|
InChI=1S/C18H18O5/c1-21-17(19)11-13-7-9-15(10-8-13)23-12-14-5-3-4-6-16(14)18(20)22-2/h3-10H,11-12H2,1-2H3
|
|
2008074874_70_chem
|
2008074874_70_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 20 0 0 0
M V30 BEGIN ATOM
M V30 1 N 14.05556 -2.05556 0.00000 0
M V30 2 O 12.22222 3.77778 0.00000 0
M V30 3 N 9.22222 5.50000 0.00000 0
M V30 4 C 6.33333 5.16667 0.00000 0
M V30 5 C 11.00000 2.55556 0.00000 0
M V30 6 C 11.00000 0.33333 0.00000 0
M V30 7 C 14.33333 0.44444 0.00000 0
M V30 8 C 12.66667 -0.05556 0.00000 0
M V30 9 C 12.66667 -1.72222 0.00000 0
M V30 10 C 4.72222 5.94444 0.00000 0
M V30 11 C 8.11111 5.94444 0.00000 0
M V30 12 C 10.94444 6.05556 0.00000 0
M V30 13 C 9.38889 3.33333 0.00000 0
M V30 14 C 9.55556 -0.11111 0.00000 0
M V30 15 C 9.55556 -2.00000 0.00000 0
M V30 16 C 11.11111 -2.72222 0.00000 0
M V30 17 C 15.16667 -1.00000 0.00000 0
M V30 18 C 12.55556 5.00000 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 4 11
M V30 2 1 3 12
M V30 3 1 12 18
M V30 4 1 3 13
M V30 5 1 2 18
M V30 6 1 5 13
M V30 7 1 2 5
M V30 8 1 5 6
M V30 9 1 6 14
M V30 10 1 7 8
M V30 11 1 1 17
M V30 12 1 15 16
M V30 13 1 1 9
M V30 14 2 6 8
M V30 15 2 7 17
M V30 16 2 9 16
M V30 17 2 14 15
M V30 18 1 8 9
M V30 19 1 10 4
M V30 20 1 11 3
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
18.00000
> <Source>
2008074874_70_chem
$$$$
|
CCCN1CCOC(c2cccc3[nH]ccc23)C1
|
[C][C][C][N][C][C][O][C][Branch1][=C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring1][#C]
|
InChI=1S/C15H20N2O/c1-2-8-17-9-10-18-15(11-17)13-4-3-5-14-12(13)6-7-16-14/h3-7,15-16H,2,8-11H2,1H3
|
|
2008074874_72_chem
|
2008074874_72_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 21 23 0 0 0
M V30 BEGIN ATOM
M V30 1 O 10.19048 3.38095 0.00000 0
M V30 2 Br 11.66667 2.42857 0.00000 0
M V30 3 N 7.71429 4.85714 0.00000 0
M V30 4 N 11.76190 -1.42857 0.00000 0
M V30 5 O 14.00000 -0.19048 0.00000 0
M V30 6 Br 12.90476 1.71429 0.00000 0
M V30 7 C 9.33333 0.80952 0.00000 0
M V30 8 C 9.28571 2.38095 0.00000 0
M V30 9 C 5.52381 4.57143 0.00000 0
M V30 10 C 10.52381 0.19048 0.00000 0
M V30 11 C 10.57143 -1.23810 0.00000 0
M V30 12 C 10.47619 4.57143 0.00000 0
M V30 13 C 11.85714 0.76190 0.00000 0
M V30 14 C 9.38095 -1.95238 0.00000 0
M V30 15 C 8.04762 3.04762 0.00000 0
M V30 16 C 8.09524 -1.19048 0.00000 0
M V30 17 C 12.80952 -0.47619 0.00000 0
M V30 18 C 4.33333 5.19048 0.00000 0
M V30 19 C 7.00000 5.14286 0.00000 0
M V30 20 C 9.09524 5.38095 0.00000 0
M V30 21 C 8.14286 0.14286 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 7 8
M V30 2 1 9 18
M V30 3 1 10 11
M V30 4 1 1 12
M V30 5 1 10 13
M V30 6 1 14 16
M V30 7 1 9 19
M V30 8 1 15 3
M V30 9 1 12 20
M V30 10 1 11 4
M V30 11 1 8 15
M V30 12 1 13 17
M V30 13 1 3 20
M V30 14 1 4 17
M V30 15 1 3 19
M V30 16 1 8 1
M V30 17 2 16 21
M V30 18 2 17 5
M V30 19 2 7 10
M V30 20 2 11 14
M V30 21 1 6 13
M V30 22 1 13 2
M V30 23 1 7 21
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
21.00000
> <Source>
2008074874_72_chem
$$$$
|
CCCN1CCOC(c2cccc3c2C(Br)(Br)C(=O)N3)C1
|
[C][C][C][N][C][C][O][C][Branch2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][Br][Branch1][C][Br][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring2][Ring1][C]
|
InChI=1S/C15H18Br2N2O2/c1-2-6-19-7-8-21-12(9-19)10-4-3-5-11-13(10)15(16,17)14(20)18-11/h3-5,12H,2,6-9H2,1H3,(H,18,20)
|
|
2008074877_79_chem
|
2008074877_79_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 17 1 0 0
M V30 BEGIN ATOM
M V30 1 C 10.47619 -4.71429 0.00000 0
M V30 2 N 5.14286 -1.47619 0.00000 0
M V30 3 C 13.71429 -3.52381 0.00000 0
M V30 4 C 11.85714 -3.52381 0.00000 0
M V30 5 C 8.14286 -0.33333 0.00000 0
M V30 6 C 8.14286 -3.47619 0.00000 0
M V30 7 C 10.90476 -1.85714 0.00000 0
M V30 8 C 8.90476 -1.90476 0.00000 0
M V30 9 C 11.85714 -0.33333 0.00000 0
M V30 10 C 13.66667 -0.33333 0.00000 0
M V30 11 C 14.61905 -1.95238 0.00000 0
M V30 12 C 6.23810 -0.42857 0.00000 0
M V30 13 C 6.33333 -3.57143 0.00000 0
M V30 14 F 9.14286 -4.71429 0.00000 0
M V30 15 F 9.14286 -4.71429 0.00000 0
M V30 16 F 9.14286 -4.71429 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 5 12
M V30 3 1 6 13
M V30 4 1 7 8
M V30 5 1 7 9
M V30 6 1 10 11
M V30 7 1 6 8
M V30 8 1 1 4
M V30 9 1 2 13
M V30 10 2 9 10
M V30 11 2 3 11
M V30 12 2 7 4
M V30 13 2 5 8
M V30 14 1 2 12
M V30 15 1 14 1
M V30 16 1 1 15
M V30 17 1 1 16
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(4 14 15 16 1) XBONDS=(1 8) LABEL=F3C
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
21.00000
> <Source>
2008074877_79_chem
$$$$
|
FC(F)(F)c1ccccc1C1=CCNCC1
|
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][N][C][C][Ring1][=Branch1]
|
InChI=1S/C12H12F3N/c13-12(14,15)11-4-2-1-3-10(11)9-5-7-16-8-6-9/h1-5,16H,6-8H2
|
|
2008074947_29_chem
|
2008074947_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 20 19 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.52222 5.85556 0.00000 0
M V30 2 C 9.23333 -0.01111 0.00000 0
M V30 3 C 9.25556 1.77778 0.00000 0
M V30 4 O 4.93333 5.12222 0.00000 0
M V30 5 C 7.65556 2.71111 0.00000 0
M V30 6 C 7.66667 4.52222 0.00000 0
M V30 7 C 12.58889 5.88889 0.00000 0
M V30 8 P 6.18889 6.08889 0.00000 0
M V30 9 C 11.05556 6.77778 0.00000 0
M V30 10 C 7.97778 6.72222 0.00000 0
M V30 11 O 6.12222 7.97778 0.00000 0
M V30 12 C 14.31111 5.44444 0.00000 0
M V30 13 C 13.95556 7.21111 0.00000 0
M V30 14 C 12.13333 4.14444 0.00000 0
M V30 15 C 6.62222 1.56667 0.00000 0
M V30 16 C 4.22222 4.76667 0.00000 0
M V30 17 C 9.52222 7.73333 0.00000 0
M V30 18 C 8.34444 -1.57778 0.00000 0
M V30 19 C 10.48889 -1.30000 0.00000 0
M V30 20 C 7.45556 0.44444 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 2 3
M V30 2 1 4 16
M V30 3 1 5 6
M V30 4 1 7 13
M V30 5 1 5 15
M V30 6 1 6 8
M V30 7 1 7 9
M V30 8 1 3 5
M V30 9 1 2 18
M V30 10 1 1 10
M V30 11 1 8 10
M V30 12 1 1 9
M V30 13 1 4 8
M V30 14 1 7 14
M V30 15 1 7 12
M V30 16 1 17 1
M V30 17 1 2 19
M V30 18 1 20 2
M V30 19 2 8 11
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
90.00000
> <Source>
2008074947_29_chem
$$$$
|
COP(=O)(CC(C)CC(C)(C)C)CC(C)CC(C)(C)C
|
[C][O][P][=Branch1][C][=O][Branch1][#C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C]
|
InChI=1S/C17H37O2P/c1-14(10-16(3,4)5)12-20(18,19-9)13-15(2)11-17(6,7)8/h14-15H,10-13H2,1-9H3
|
|
2008075045_38_chem
|
2008075045_38_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 12 12 0 0 0
M V30 BEGIN ATOM
M V30 1 O 9.28261 0.21739 0.00000 0
M V30 2 O 2.54348 0.39130 0.00000 0
M V30 3 C 5.58696 2.08696 0.00000 0
M V30 4 C 6.82609 2.08696 0.00000 0
M V30 5 C 4.93478 1.00000 0.00000 0
M V30 6 C 7.45652 1.02174 0.00000 0
M V30 7 C 3.84783 1.00000 0.00000 0
M V30 8 C 8.58696 1.00000 0.00000 0
M V30 9 C 1.67391 1.02174 0.00000 0
M V30 10 C 5.58696 -0.10870 0.00000 0
M V30 11 C 6.82609 -0.10870 0.00000 0
M V30 12 C 0.19565 0.34783 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 3 4
M V30 2 1 3 5
M V30 3 1 4 6
M V30 4 1 5 7
M V30 5 1 6 8
M V30 6 1 9 2
M V30 7 1 7 2
M V30 8 1 8 1
M V30 9 1 5 10
M V30 10 1 6 11
M V30 11 1 10 11
M V30 12 2 9 12
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
46.00000
> <Source>
2008075045_38_chem
$$$$
|
C=COCC1CCC(CO)CC1
|
[C][=C][O][C][C][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2]
|
InChI=1S/C10H18O2/c1-2-12-8-10-5-3-9(7-11)4-6-10/h2,9-11H,1,3-8H2
|
|
2008076850_15_chem
|
2008076850_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 30 36 0 0 0
M V30 BEGIN ATOM
M V30 1 O 24.91071 0.39286 0.00000 0
M V30 2 O 16.44643 2.91071 0.00000 0
M V30 3 O 22.85714 9.10714 0.00000 0
M V30 4 C 22.69643 7.89286 0.00000 0
M V30 5 C 21.62500 7.76786 0.00000 0
M V30 6 C 22.89286 6.07143 0.00000 0
M V30 7 C 21.83929 5.98214 0.00000 0
M V30 8 C 23.32143 5.17857 0.00000 0
M V30 9 C 21.64286 4.96429 0.00000 0
M V30 10 C 20.76786 4.42857 0.00000 0
M V30 11 C 19.73214 4.71429 0.00000 0
M V30 12 C 22.57143 4.42857 0.00000 0
M V30 13 C 19.16071 3.89286 0.00000 0
M V30 14 C 18.07143 3.75000 0.00000 0
M V30 15 C 22.57143 3.42857 0.00000 0
M V30 16 C 17.73214 2.78571 0.00000 0
M V30 17 C 20.76786 3.37500 0.00000 0
M V30 18 C 19.75000 3.05357 0.00000 0
M V30 19 C 21.66071 2.87500 0.00000 0
M V30 20 C 23.32143 2.67857 0.00000 0
M V30 21 C 24.37500 2.76786 0.00000 0
M V30 22 C 19.39286 2.05357 0.00000 0
M V30 23 C 18.30357 1.94643 0.00000 0
M V30 24 C 21.85714 1.83929 0.00000 0
M V30 25 C 22.92857 1.73214 0.00000 0
M V30 26 C 23.46429 0.91071 0.00000 0
M V30 27 C 24.53571 1.00000 0.00000 0
M V30 28 C 23.28571 7.07143 0.00000 0
M V30 29 C 21.25000 6.82143 0.00000 0
M V30 30 C 24.92857 1.98214 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 4 3
M V30 2 1 4 5
M V30 3 1 7 29
M V30 4 1 6 8
M V30 5 1 7 9
M V30 6 1 10 11
M V30 7 1 9 10
M V30 8 1 8 12
M V30 9 1 11 13
M V30 10 1 13 14
M V30 11 1 12 15
M V30 12 2 14 16
M V30 13 1 17 18
M V30 14 1 17 19
M V30 15 1 15 20
M V30 16 1 16 2
M V30 17 1 20 21
M V30 18 1 18 22
M V30 19 1 16 23
M V30 20 1 19 24
M V30 21 1 24 25
M V30 22 1 25 26
M V30 23 1 27 30
M V30 24 1 27 1
M V30 25 2 4 28
M V30 26 2 5 29
M V30 27 2 6 7
M V30 28 2 9 12
M V30 29 2 10 17
M V30 30 2 13 18
M V30 31 2 15 19
M V30 32 2 22 23
M V30 33 2 20 25
M V30 34 2 21 30
M V30 35 2 26 27
M V30 36 1 6 28
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
56.00000
> <Source>
2008076850_15_chem
$$$$
|
Oc1ccc2c(c1)Cc1c-2c2c(c3c1-c1ccc(O)cc1C3)-c1ccc(O)cc1C2
|
[O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2]
|
InChI=1S/C27H18O3/c28-16-1-4-19-13(7-16)10-22-25(19)23-11-14-8-17(29)2-5-20(14)27(23)24-12-15-9-18(30)3-6-21(15)26(22)24/h1-9,28-30H,10-12H2
|
|
2008077078_53_chem
|
2008077078_53_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 31 34 0 0 0
M V30 BEGIN ATOM
M V30 1 C 12.62963 -0.29630 0.00000 0
M V30 2 C 13.55556 -0.29630 0.00000 0
M V30 3 C 7.55556 2.00000 0.00000 0
M V30 4 C 7.51852 1.25926 0.00000 0
M V30 5 C 12.66667 1.25926 0.00000 0
M V30 6 C 13.55556 1.25926 0.00000 0
M V30 7 C 12.55556 2.29630 0.00000 0
M V30 8 C 12.51852 3.18519 0.00000 0
M V30 9 C 12.14815 0.48148 0.00000 0
M V30 10 N 11.11111 0.62963 0.00000 0
M V30 11 C 10.88889 2.25926 0.00000 0
M V30 12 C 10.92593 3.18519 0.00000 0
M V30 13 N 5.37037 2.55556 0.00000 0
M V30 14 C 5.48148 3.22222 0.00000 0
M V30 15 N 10.03704 2.00000 0.00000 0
M V30 16 C 9.29630 1.96296 0.00000 0
M V30 17 C 10.22222 1.03704 0.00000 0
M V30 18 C 4.77778 2.03704 0.00000 0
M V30 19 C 6.14815 2.03704 0.00000 0
M V30 20 C 6.88889 2.40741 0.00000 0
M V30 21 C 6.85185 0.88889 0.00000 0
M V30 22 C 8.22222 0.88889 0.00000 0
M V30 23 C 8.96296 1.22222 0.00000 0
M V30 24 C 11.70370 1.88889 0.00000 0
M V30 25 C 11.74074 3.62963 0.00000 0
M V30 26 C 14.00000 0.48148 0.00000 0
M V30 27 C 6.18519 1.25926 0.00000 0
M V30 28 O 8.74074 2.77778 0.00000 0
M V30 29 C 4.77778 3.59259 0.00000 0
M V30 30 C 3.96296 2.51852 0.00000 0
M V30 31 O 9.37037 0.85185 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 7 8
M V30 5 1 9 10
M V30 6 1 11 12
M V30 7 1 13 14
M V30 8 1 15 16
M V30 9 1 15 17
M V30 10 1 5 9
M V30 11 1 14 29
M V30 12 1 18 30
M V30 13 1 18 13
M V30 14 1 19 13
M V30 15 1 19 20
M V30 16 1 21 27
M V30 17 1 4 22
M V30 18 1 16 23
M V30 19 1 17 31
M V30 20 1 11 15
M V30 21 1 11 24
M V30 22 1 7 24
M V30 23 1 12 25
M V30 24 1 8 25
M V30 25 1 1 9
M V30 26 1 2 26
M V30 27 1 6 26
M V30 28 2 19 27
M V30 29 2 3 20
M V30 30 2 4 21
M V30 31 2 22 23
M V30 32 2 28 16
M V30 33 1 23 31
M V30 34 2 17 10
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
27.00000
> <Source>
2008077078_53_chem
$$$$
|
CCN(CC)c1ccc(/C=C2/O/C(=N/C3CCCCC3)N(C3CCCCC3)C2=O)cc1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][S][/C][=C][/O][/C][=Branch1][#Branch2][=N][/C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][#Branch2]
|
InChI=1S/C26H37N3O2/c1-3-28(4-2)22-17-15-20(16-18-22)19-24-25(30)29(23-13-9-6-10-14-23)26(31-24)27-21-11-7-5-8-12-21/h15-19,21,23H,3-14H2,1-2H3/b24-19+,27-26+
|
|
2008077101_29_chem
|
2008077101_29_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 11 11 1 0 0
M V30 BEGIN ATOM
M V30 1 C 4.37838 2.27027 0.00000 0
M V30 2 C 5.94595 2.27027 0.00000 0
M V30 3 C 3.56757 0.87838 0.00000 0
M V30 4 C 6.77027 0.90541 0.00000 0
M V30 5 C 9.48649 1.21622 0.00000 0
M V30 6 N 8.20270 1.18919 0.00000 0
M V30 7 C 4.40541 -0.51351 0.00000 0
M V30 8 C 5.95946 -0.51351 0.00000 0
M V30 9 C 11.16216 1.24324 0.00000 0
M V30 10 O 11.82432 1.25676 0.00000 0
M V30 11 O 12.51351 1.27027 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 1 2
M V30 2 1 7 8
M V30 3 2 3 7
M V30 4 2 4 8
M V30 5 1 2 4
M V30 6 1 3 1
M V30 7 1 4 6
M V30 8 1 6 5
M V30 9 1 5 9
M V30 10 2 9 10
M V30 11 1 9 11
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(5 6 5 9 10 11) XBONDS=(1 7) LABEL=NHCH2COOH
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
74.00000
> <Source>
2008077101_29_chem
$$$$
|
O=C(O)CNc1ccccc1
|
[O][=C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C8H9NO2/c10-8(11)6-9-7-4-2-1-3-5-7/h1-5,9H,6H2,(H,10,11)
|
|
2008077101_56_chem
|
2008077101_56_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 23 24 2 0 0
M V30 BEGIN ATOM
M V30 1 C 9.55479 1.26027 0.00000 0
M V30 2 C 10.25342 1.41096 0.00000 0
M V30 3 C 7.95205 1.26027 0.00000 0
M V30 4 S 7.06164 1.39041 0.00000 0
M V30 5 O 6.24658 1.39041 0.00000 0
M V30 6 C 4.36301 0.54795 0.00000 0
M V30 7 C 8.36986 1.96575 0.00000 0
M V30 8 C 9.14384 1.96575 0.00000 0
M V30 9 C 8.36301 0.56849 0.00000 0
M V30 10 C 9.15753 0.56849 0.00000 0
M V30 11 C 3.95890 -0.15753 0.00000 0
M V30 12 C 3.16438 -0.15753 0.00000 0
M V30 13 C 3.95205 1.23288 0.00000 0
M V30 14 C 3.17123 1.23288 0.00000 0
M V30 15 C 2.75342 0.53425 0.00000 0
M V30 16 O 1.82877 0.66438 0.00000 0
M V30 17 C 1.50000 0.66438 0.00000 0
M V30 18 N 5.49315 1.39041 0.00000 0
M V30 19 C 5.06849 0.68493 0.00000 0
M V30 20 O 7.04795 2.19863 0.00000 0
M V30 21 O 7.05479 0.58904 0.00000 0
M V30 22 N 5.95890 0.12329 0.00000 0
M V30 23 C 5.63699 0.11644 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 2 7 8
M V30 2 2 11 12
M V30 3 1 13 14
M V30 4 1 4 5
M V30 5 1 6 11
M V30 6 1 3 7
M V30 7 1 5 18
M V30 8 1 1 8
M V30 9 2 4 20
M V30 10 2 4 21
M V30 11 2 3 9
M V30 12 2 6 13
M V30 13 2 1 10
M V30 14 2 14 15
M V30 15 2 19 18
M V30 16 1 4 3
M V30 17 1 1 2
M V30 18 1 9 10
M V30 19 1 12 15
M V30 20 1 6 19
M V30 21 1 19 23
M V30 22 1 15 16
M V30 23 1 17 16
M V30 24 3 23 22
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(2 17 16) XBONDS=(1 22) LABEL=H3CO
M V30 2 SUP 0 ATOMS=(2 23 22) XBONDS=(1 21) LABEL=CN
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
146.00000
> <Source>
2008077101_56_chem
$$$$
|
COc1ccc(/C(C#N)=N/OS(=O)(=O)c2ccc(C)cc2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][Branch1][Ring1][C][#N][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1]
|
InChI=1S/C16H14N2O4S/c1-12-3-9-15(10-4-12)23(19,20)22-18-16(11-17)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3/b18-16+
|
|
2008081504_15_chem
|
2008081504_15_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 18 19 0 0 0
M V30 BEGIN ATOM
M V30 1 O 41.80769 -1.61538 0.00000 0
M V30 2 N 38.57692 -1.07692 0.00000 0
M V30 3 S 38.53846 2.03846 0.00000 0
M V30 4 N 35.50000 0.50000 0.00000 0
M V30 5 C 34.34615 1.42308 0.00000 0
M V30 6 C 36.96154 -7.00000 0.00000 0
M V30 7 C 38.88462 -6.65385 0.00000 0
M V30 8 C 37.65385 0.00000 0.00000 0
M V30 9 C 40.57692 -0.96154 0.00000 0
M V30 10 C 36.26923 -3.73077 0.00000 0
M V30 11 C 38.23077 -3.38462 0.00000 0
M V30 12 C 39.50000 -4.76923 0.00000 0
M V30 13 C 35.73077 -5.50000 0.00000 0
M V30 14 C 34.88462 3.11538 0.00000 0
M V30 15 C 32.69231 0.96154 0.00000 0
M V30 16 C 40.69231 0.88462 0.00000 0
M V30 17 C 41.34615 -4.46154 0.00000 0
M V30 18 C 35.07692 -2.26923 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 5 14
M V30 2 1 6 7
M V30 3 1 5 15
M V30 4 1 5 4
M V30 5 1 3 16
M V30 6 1 3 8
M V30 7 1 8 2
M V30 8 1 9 16
M V30 9 1 9 2
M V30 10 1 10 18
M V30 11 1 2 11
M V30 12 1 11 12
M V30 13 1 10 13
M V30 14 2 4 8
M V30 15 2 9 1
M V30 16 2 10 11
M V30 17 2 7 12
M V30 18 2 6 13
M V30 19 1 12 17
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
26.00000
> <Source>
2008081504_15_chem
$$$$
|
Cc1cccc(C)c1N1C(=O)CS/C1=N\C(C)C
|
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][/C][Ring1][=Branch1][=N][\C][Branch1][C][C][C]
|
InChI=1S/C14H18N2OS/c1-9(2)15-14-16(12(17)8-18-14)13-10(3)6-5-7-11(13)4/h5-7,9H,8H2,1-4H3/b15-14-
|
|
2008081504_42_chem
|
2008081504_42_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 17 0 0 0
M V30 BEGIN ATOM
M V30 1 N 34.31034 0.58621 0.00000 0
M V30 2 S 34.24138 3.34483 0.00000 0
M V30 3 N 31.51724 1.93103 0.00000 0
M V30 4 O 37.17241 0.06897 0.00000 0
M V30 5 C 36.13793 0.68966 0.00000 0
M V30 6 C 36.17241 2.37931 0.00000 0
M V30 7 C 28.86207 2.34483 0.00000 0
M V30 8 C 30.51724 2.79310 0.00000 0
M V30 9 C 34.58621 -4.37931 0.00000 0
M V30 10 C 32.86207 -4.72414 0.00000 0
M V30 11 C 34.00000 -1.48276 0.00000 0
M V30 12 C 31.75862 -3.37931 0.00000 0
M V30 13 C 33.48276 1.62069 0.00000 0
M V30 14 C 35.10345 -2.72414 0.00000 0
M V30 15 C 32.31034 -1.79310 0.00000 0
M V30 16 C 27.68966 3.55172 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 5 6
M V30 2 1 7 8
M V30 3 1 5 1
M V30 4 1 9 10
M V30 5 1 6 2
M V30 6 1 8 3
M V30 7 1 13 2
M V30 8 1 13 1
M V30 9 1 11 14
M V30 10 1 12 15
M V30 11 1 11 1
M V30 12 2 3 13
M V30 13 2 9 14
M V30 14 2 11 15
M V30 15 2 10 12
M V30 16 2 5 4
M V30 17 2 16 7
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
29.00000
> <Source>
2008081504_42_chem
$$$$
|
C=CC/N=C1\SCC(=O)N1c1ccccc1
|
[C][=C][C][/N][=C][\S][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C12H12N2OS/c1-2-8-13-12-14(11(15)9-16-12)10-6-4-3-5-7-10/h2-7H,1,8-9H2/b13-12-
|
|
2008081672_16_chem
|
2008081672_16_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 16 15 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.92683 0.12195 0.00000 0
M V30 2 C 5.95122 -0.92683 0.00000 0
M V30 3 C 13.24390 -0.82927 0.00000 0
M V30 4 C 12.34146 -1.36585 0.00000 0
M V30 5 O 10.34146 -2.24390 0.00000 0
M V30 6 C 7.82927 -0.92683 0.00000 0
M V30 7 C 8.70732 -1.43902 0.00000 0
M V30 8 C 11.48780 -0.85366 0.00000 0
M V30 9 O 6.68293 -1.24390 0.00000 0
M V30 10 O 14.02439 -1.09756 0.00000 0
M V30 11 O 9.43902 -0.65854 0.00000 0
M V30 12 O 13.12195 0.43902 0.00000 0
M V30 13 O 4.85366 -1.26829 0.00000 0
M V30 14 C 6.90244 0.63415 0.00000 0
M V30 15 C 5.07317 0.53659 0.00000 0
M V30 16 C 10.58537 -1.34146 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 6 7
M V30 4 1 4 8
M V30 5 1 2 9
M V30 6 1 6 9
M V30 7 1 10 3
M V30 8 1 7 11
M V30 9 2 5 16
M V30 10 2 12 3
M V30 11 2 1 15
M V30 12 2 13 2
M V30 13 1 11 16
M V30 14 1 16 8
M V30 15 1 1 14
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
41.00000
> <Source>
2008081672_16_chem
$$$$
|
C=C(C)C(=O)OCCOC(=O)CCC(=O)O
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O]
|
InChI=1S/C10H14O6/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12/h1,3-6H2,2H3,(H,11,12)
|
|
2008083105_20_chem
|
2008083105_20_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 58 65 0 0 0
M V30 BEGIN ATOM
M V30 1 N 7.62366 1.79570 0.00000 0
M V30 2 N 4.69892 1.79570 0.00000 0
M V30 3 C 3.87097 0.38710 0.00000 0
M V30 4 C 2.27957 0.36559 0.00000 0
M V30 5 C 2.80645 0.36559 0.00000 0
M V30 6 C 3.34409 0.37634 0.00000 0
M V30 7 C 8.84946 0.38710 0.00000 0
M V30 8 C 9.37634 0.38710 0.00000 0
M V30 9 C 9.90323 0.38710 0.00000 0
M V30 10 C 8.32258 0.38710 0.00000 0
M V30 11 C 7.82796 2.77419 0.00000 0
M V30 12 C 8.23656 2.77419 0.00000 0
M V30 13 C 3.93548 2.41935 0.00000 0
M V30 14 C 4.77419 2.43011 0.00000 0
M V30 15 C 7.80645 2.05376 0.00000 0
M V30 16 C 8.21505 2.04301 0.00000 0
M V30 17 C 5.21505 1.74194 0.00000 0
M V30 18 C 6.01075 1.74194 0.00000 0
M V30 19 C 6.39785 1.74194 0.00000 0
M V30 20 C 7.21505 1.74194 0.00000 0
M V30 21 C 7.80645 1.37634 0.00000 0
M V30 22 C 8.24731 1.37634 0.00000 0
M V30 23 C 3.92473 1.05376 0.00000 0
M V30 24 C 4.78495 1.05376 0.00000 0
M V30 25 C 7.83871 0.67742 0.00000 0
M V30 26 C 8.23656 0.67742 0.00000 0
M V30 27 C 1.37634 0.65591 0.00000 0
M V30 28 C 1.77419 0.65591 0.00000 0
M V30 29 C 10.32258 0.33333 0.00000 0
M V30 30 C 11.17204 0.33333 0.00000 0
M V30 31 C 1.37634 -0.07527 0.00000 0
M V30 32 C 1.77419 -0.07527 0.00000 0
M V30 33 C 4.13978 2.77419 0.00000 0
M V30 34 C 4.56989 2.77419 0.00000 0
M V30 35 C 7.61290 2.40860 0.00000 0
M V30 36 C 4.15054 2.05376 0.00000 0
M V30 37 C 5.40860 2.09677 0.00000 0
M V30 38 C 5.81720 2.09677 0.00000 0
M V30 39 C 6.60215 2.09677 0.00000 0
M V30 40 C 7.00000 2.09677 0.00000 0
M V30 41 C 5.40860 1.37634 0.00000 0
M V30 42 C 4.11828 1.37634 0.00000 0
M V30 43 C 4.58065 1.37634 0.00000 0
M V30 44 C 8.44086 1.05376 0.00000 0
M V30 45 C 4.15054 0.67742 0.00000 0
M V30 46 C 4.56989 0.67742 0.00000 0
M V30 47 C 10.53763 0.67742 0.00000 0
M V30 48 C 10.95699 0.67742 0.00000 0
M V30 49 C 1.92473 0.33333 0.00000 0
M V30 50 C 10.97849 -0.03226 0.00000 0
M V30 51 C 1.17204 0.32258 0.00000 0
M V30 52 C 4.58065 2.06452 0.00000 0
M V30 53 C 5.83871 1.38710 0.00000 0
M V30 54 C 7.03226 1.38710 0.00000 0
M V30 55 C 6.58065 1.35484 0.00000 0
M V30 56 C 8.45161 2.46237 0.00000 0
M V30 57 C 7.62366 1.07527 0.00000 0
M V30 58 C 10.49462 -0.03226 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 11 12
M V30 2 1 13 33
M V30 3 1 14 34
M V30 4 1 15 35
M V30 5 1 16 56
M V30 6 1 36 52
M V30 7 1 52 2
M V30 8 1 15 1
M V30 9 1 17 37
M V30 10 1 18 38
M V30 11 1 19 39
M V30 12 1 20 40
M V30 13 1 17 2
M V30 14 1 18 19
M V30 15 1 1 20
M V30 16 1 2 43
M V30 17 1 41 53
M V30 18 1 55 54
M V30 19 1 21 1
M V30 20 1 21 22
M V30 21 1 23 42
M V30 22 1 24 43
M V30 23 1 25 57
M V30 24 1 26 44
M V30 25 1 27 28
M V30 26 1 45 46
M V30 27 1 3 45
M V30 28 1 26 10
M V30 29 1 29 47
M V30 30 1 30 48
M V30 31 1 4 49
M V30 32 1 5 6
M V30 33 1 7 8
M V30 34 1 29 9
M V30 35 1 31 51
M V30 36 1 32 49
M V30 37 2 33 34
M V30 38 2 11 35
M V30 39 2 12 56
M V30 40 2 13 36
M V30 41 2 14 52
M V30 42 2 37 38
M V30 43 2 39 40
M V30 44 2 15 16
M V30 45 2 17 41
M V30 46 2 53 18
M V30 47 2 55 19
M V30 48 2 54 20
M V30 49 2 42 43
M V30 50 2 21 57
M V30 51 2 22 44
M V30 52 2 23 45
M V30 53 2 24 46
M V30 54 2 25 26
M V30 55 2 47 48
M V30 56 2 27 51
M V30 57 2 49 28
M V30 58 2 4 5
M V30 59 2 3 6
M V30 60 2 7 10
M V30 61 2 8 9
M V30 62 2 29 58
M V30 63 2 30 50
M V30 64 2 31 32
M V30 65 1 58 50
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
93.00000
> <Source>
2008083105_20_chem
$$$$
|
C(C=Cc1ccc(N(c2ccccc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccc(C=CC=Cc5ccccc5)cc4)cc3)cc2)cc1)=Cc1ccccc1
|
[C][Branch2][#Branch1][Ring1][C][=C][C][=C][C][=C][Branch2][=Branch1][Branch1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring2][=C][C][=C][C][=C][Branch2][Ring2][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][C][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][Ring1][C][=C][Ring2][Ring2][S][=C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C56H44N2/c1-5-17-45(18-6-1)21-13-15-23-47-29-37-53(38-30-47)57(51-25-9-3-10-26-51)55-41-33-49(34-42-55)50-35-43-56(44-36-50)58(52-27-11-4-12-28-52)54-39-31-48(32-40-54)24-16-14-22-46-19-7-2-8-20-46/h1-44H
|
|
2008087309_5_chem
|
2008087309_5_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 32 36 0 0 0
M V30 BEGIN ATOM
M V30 1 C 5.10638 8.78723 0.00000 0
M V30 2 O 3.78723 8.93617 0.00000 0
M V30 3 C 6.44681 8.78723 0.00000 0
M V30 4 O 5.27660 7.82979 0.00000 0
M V30 5 C 3.59574 7.65957 0.00000 0
M V30 6 C 4.51064 7.04255 0.00000 0
M V30 7 C 4.53191 5.82979 0.00000 0
M V30 8 S 3.42553 5.38298 0.00000 0
M V30 9 C 3.53191 4.04255 0.00000 0
M V30 10 C 1.55319 4.06383 0.00000 0
M V30 11 C 0.63830 3.48936 0.00000 0
M V30 12 C 2.55319 3.51064 0.00000 0
M V30 13 C 4.55319 3.46809 0.00000 0
M V30 14 O 5.36170 4.23404 0.00000 0
M V30 15 C 2.57447 2.31915 0.00000 0
M V30 16 C 4.55319 2.36170 0.00000 0
M V30 17 C 7.78723 2.34043 0.00000 0
M V30 18 C 9.68085 2.36170 0.00000 0
M V30 19 C 1.48936 1.76596 0.00000 0
M V30 20 N 3.42553 1.87234 0.00000 0
M V30 21 C 5.38298 1.89362 0.00000 0
M V30 22 C 7.74468 1.21277 0.00000 0
M V30 23 C 6.55319 1.17021 0.00000 0
M V30 24 C 0.57447 2.31915 0.00000 0
M V30 25 C 6.53191 2.34043 0.00000 0
M V30 26 O 6.36170 3.65957 0.00000 0
M V30 27 C 8.74468 2.91489 0.00000 0
M V30 28 C 9.68085 1.19149 0.00000 0
M V30 29 O 6.38298 0.14894 0.00000 0
M V30 30 C 5.78723 9.72340 0.00000 0
M V30 31 C 7.21277 7.51064 0.00000 0
M V30 32 C 8.65957 0.55319 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 4
M V30 3 1 2 5
M V30 4 1 5 6
M V30 5 1 4 6
M V30 6 1 6 7
M V30 7 1 7 8
M V30 8 1 8 9
M V30 9 1 10 11
M V30 10 1 9 12
M V30 11 1 13 14
M V30 12 1 12 15
M V30 13 1 13 16
M V30 14 1 17 25
M V30 15 1 18 27
M V30 16 1 19 24
M V30 17 1 15 20
M V30 18 1 16 21
M V30 19 1 21 25
M V30 20 1 17 22
M V30 21 1 21 23
M V30 22 1 22 23
M V30 23 2 10 12
M V30 24 2 11 24
M V30 25 2 25 26
M V30 26 2 17 27
M V30 27 2 15 19
M V30 28 2 18 28
M V30 29 2 9 13
M V30 30 2 16 20
M V30 31 2 23 29
M V30 32 2 22 32
M V30 33 1 32 28
M V30 34 1 1 3
M V30 35 1 3 31
M V30 36 1 1 30
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
47.00000
> <Source>
2008087309_5_chem
$$$$
|
CCC1(C)OCC(CSc2c(O)c(C3C(=O)c4ccccc4C3=O)nc3ccccc23)O1
|
[C][C][C][Branch1][C][C][O][C][C][Branch2][Ring2][=Branch2][C][S][C][=C][Branch1][C][O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][O][Ring2][Ring1][=C]
|
InChI=1S/C25H23NO5S/c1-3-25(2)30-12-14(31-25)13-32-24-17-10-6-7-11-18(17)26-20(23(24)29)19-21(27)15-8-4-5-9-16(15)22(19)28/h4-11,14,19,29H,3,12-13H2,1-2H3
|
|
2008088126_8_chem
|
2008088126_8_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 25 25 0 0 0
M V30 BEGIN ATOM
M V30 1 O 10.16438 1.21233 0.00000 0
M V30 2 O 4.49315 2.50000 0.00000 0
M V30 3 N 8.67808 2.12329 0.00000 0
M V30 4 O 12.43151 0.77397 0.00000 0
M V30 5 O 10.91096 2.56164 0.00000 0
M V30 6 O 6.38356 0.77397 0.00000 0
M V30 7 N 7.91096 0.78767 0.00000 0
M V30 8 O 7.89726 3.44521 0.00000 0
M V30 9 O 13.17808 2.12329 0.00000 0
M V30 10 C 4.21918 0.96575 0.00000 0
M V30 11 C 5.11644 0.96575 0.00000 0
M V30 12 C 7.30822 1.92466 0.00000 0
M V30 13 C 6.42466 2.35616 0.00000 0
M V30 14 C 5.36301 1.82192 0.00000 0
M V30 15 C 11.84932 1.93836 0.00000 0
M V30 16 C 12.59589 2.37671 0.00000 0
M V30 17 C 8.81507 1.04110 0.00000 0
M V30 18 C 9.58904 0.59589 0.00000 0
M V30 19 C 3.95890 1.81507 0.00000 0
M V30 20 C 11.10274 0.58904 0.00000 0
M V30 21 C 11.84247 1.03425 0.00000 0
M V30 22 C 9.57534 2.37671 0.00000 0
M V30 23 C 8.07534 2.32877 0.00000 0
M V30 24 C 7.32877 1.00685 0.00000 0
M V30 25 C 10.34247 1.93836 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 10 11
M V30 2 1 13 14
M V30 3 1 17 18
M V30 4 2 10 19
M V30 5 2 11 14
M V30 6 1 1 20
M V30 7 1 20 21
M V30 8 1 19 2
M V30 9 1 22 3
M V30 10 1 17 7
M V30 11 1 12 23
M V30 12 1 21 4
M V30 13 1 1 18
M V30 14 1 22 25
M V30 15 1 3 23
M V30 16 1 25 5
M V30 17 1 15 5
M V30 18 1 14 2
M V30 19 2 13 12
M V30 20 1 7 24
M V30 21 1 12 24
M V30 22 2 24 6
M V30 23 2 8 23
M V30 24 1 15 16
M V30 25 1 16 9
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
146.00000
> <Source>
2008088126_8_chem
$$$$
|
O=C(NCCOCCO)C(=Cc1ccco1)C(=O)NCCOCCO
|
[O][=C][Branch1][Branch2][N][C][C][O][C][C][O][C][=Branch1][=Branch2][=C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][O]
|
InChI=1S/C16H24N2O7/c19-5-10-23-8-3-17-15(21)14(12-13-2-1-7-25-13)16(22)18-4-9-24-11-6-20/h1-2,7,12,19-20H,3-6,8-11H2,(H,17,21)(H,18,22)
|
|
2008088167_244_chem
|
2008088167_244_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 43 46 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.17692 -0.63846 0.00000 0
M V30 2 C 10.84615 -0.84615 0.00000 0
M V30 3 C 1.96154 0.00000 0.00000 0
M V30 4 C 1.60769 -0.18462 0.00000 0
M V30 5 O 2.22308 -0.10769 0.00000 0
M V30 6 C 2.68462 0.00769 0.00000 0
M V30 7 C 3.86154 0.01538 0.00000 0
M V30 8 O 3.32308 0.10769 0.00000 0
M V30 9 C 3.04615 -0.19231 0.00000 0
M V30 10 C 4.18462 -0.19231 0.00000 0
M V30 11 C 4.56923 0.00769 0.00000 0
M V30 12 C 4.91538 -0.63846 0.00000 0
M V30 13 C 4.55385 -0.86154 0.00000 0
M V30 14 C 5.29231 -0.86154 0.00000 0
M V30 15 C 6.44615 -0.83846 0.00000 0
M V30 16 O 6.35385 -0.32308 0.00000 0
M V30 17 O 11.10769 -0.96923 0.00000 0
M V30 18 C 10.46154 -1.06923 0.00000 0
M V30 19 C 6.06923 -1.06923 0.00000 0
M V30 20 O 5.62308 -0.76154 0.00000 0
M V30 21 C 6.82308 -1.06154 0.00000 0
M V30 22 O 7.08462 -0.75385 0.00000 0
M V30 23 C 7.53077 -1.06154 0.00000 0
M V30 24 C 7.89231 -0.84615 0.00000 0
M V30 25 C 9.72308 -1.06154 0.00000 0
M V30 26 O 10.00000 -0.75385 0.00000 0
M V30 27 C 8.24615 -1.50000 0.00000 0
M V30 28 C 8.98462 -1.49231 0.00000 0
M V30 29 C 7.89231 -1.70769 0.00000 0
M V30 30 C 8.63077 -1.70769 0.00000 0
M V30 31 O 1.86154 0.54615 0.00000 0
M V30 32 O 3.74615 0.55385 0.00000 0
M V30 33 C 4.92308 -0.20000 0.00000 0
M V30 34 C 4.19231 -0.64615 0.00000 0
M V30 35 O 5.17692 -1.18462 0.00000 0
M V30 36 C 8.24615 -1.05385 0.00000 0
M V30 37 C 9.35385 -0.83846 0.00000 0
M V30 38 C 9.00000 -1.06154 0.00000 0
M V30 39 C 7.52308 -1.49231 0.00000 0
M V30 40 C 9.72308 -1.50000 0.00000 0
M V30 41 C 9.36154 -1.71538 0.00000 0
M V30 42 C 1.23077 0.01538 0.00000 0
M V30 43 C 1.59231 -0.63846 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 5
M V30 4 1 5 6
M V30 5 1 7 8
M V30 6 1 6 9
M V30 7 1 8 9
M V30 8 1 7 10
M V30 9 1 10 11
M V30 10 1 12 33
M V30 11 1 13 34
M V30 12 1 15 16
M V30 13 1 1 17
M V30 14 1 2 18
M V30 15 1 19 20
M V30 16 1 15 19
M V30 17 1 15 21
M V30 18 1 21 22
M V30 19 1 22 23
M V30 20 1 23 24
M V30 21 1 25 37
M V30 22 1 2 17
M V30 23 1 25 26
M V30 24 1 18 26
M V30 25 1 27 36
M V30 26 1 28 38
M V30 27 1 29 39
M V30 28 2 27 29
M V30 29 1 27 30
M V30 30 1 28 30
M V30 31 1 40 41
M V30 32 2 3 31
M V30 33 2 7 32
M V30 34 2 10 34
M V30 35 2 12 13
M V30 36 2 35 14
M V30 37 2 24 36
M V30 38 2 37 38
M V30 39 2 23 39
M V30 40 2 25 40
M V30 41 2 28 41
M V30 42 2 42 4
M V30 43 1 43 4
M V30 44 2 11 33
M V30 45 1 12 14
M V30 46 1 14 20
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
130.00000
> <Source>
2008088167_244_chem
$$$$
|
C=C(C)C(=O)OCCOC(=O)c1ccc(C(=O)OCC(O)COc2ccc(Cc3ccc(OCC4CO4)cc3)cc2)cc1
|
[C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][S]
|
InChI=1S/C33H34O10/c1-22(2)31(35)38-15-16-39-32(36)25-7-9-26(10-8-25)33(37)43-19-27(34)18-40-28-11-3-23(4-12-28)17-24-5-13-29(14-6-24)41-20-30-21-42-30/h3-14,27,30,34H,1,15-21H2,2H3
|
|
2008088167_301_chem
|
2008088167_301_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 65 69 0 0 0
M V30 BEGIN ATOM
M V30 1 C 9.22124 1.27434 0.00000 0
M V30 2 C 4.91150 0.33628 0.00000 0
M V30 3 C 4.93805 1.07080 0.00000 0
M V30 4 C 8.04425 0.56637 0.00000 0
M V30 5 C 8.04425 1.01770 0.00000 0
M V30 6 O 7.90265 2.23009 0.00000 0
M V30 7 C 10.40708 1.05310 0.00000 0
M V30 8 C 10.41593 0.57522 0.00000 0
M V30 9 C 2.51327 2.02655 0.00000 0
M V30 10 C 5.22124 0.00885 0.00000 0
M V30 11 C 6.84956 0.34513 0.00000 0
M V30 12 O 6.69027 0.00885 0.00000 0
M V30 13 C 11.61062 0.35398 0.00000 0
M V30 14 C 5.25664 1.84071 0.00000 0
M V30 15 C 9.23894 1.88496 0.00000 0
M V30 16 C 9.62832 2.11504 0.00000 0
M V30 17 C 5.14159 -0.46903 0.00000 0
M V30 18 C 10.02655 1.25664 0.00000 0
M V30 19 C 9.62832 1.03540 0.00000 0
M V30 20 C 4.49558 0.19469 0.00000 0
M V30 21 C 4.36283 -0.26549 0.00000 0
M V30 22 C 12.00000 0.56637 0.00000 0
M V30 23 O 11.87611 0.23894 0.00000 0
M V30 24 C 10.84071 1.88496 0.00000 0
M V30 25 C 8.84071 2.10619 0.00000 0
M V30 26 O 7.50442 0.46903 0.00000 0
M V30 27 C 6.86726 1.86726 0.00000 0
M V30 28 C 4.03540 2.05310 0.00000 0
M V30 29 C 3.65487 1.82301 0.00000 0
M V30 30 C 8.84071 1.03540 0.00000 0
M V30 31 C 8.41593 1.26549 0.00000 0
M V30 32 C 4.70796 -0.55752 0.00000 0
M V30 33 C 8.44248 1.87611 0.00000 0
M V30 34 O 7.49558 1.53982 0.00000 0
M V30 35 C 6.45133 0.56637 0.00000 0
M V30 36 C 7.23894 0.56637 0.00000 0
M V30 37 C 4.84956 2.07965 0.00000 0
M V30 38 C 10.01770 0.33628 0.00000 0
M V30 39 O 4.38938 1.42478 0.00000 0
M V30 40 C 7.25664 2.10619 0.00000 0
M V30 41 O 4.34513 1.99115 0.00000 0
M V30 42 O 5.92920 1.99115 0.00000 0
M V30 43 O 10.66372 0.47788 0.00000 0
M V30 44 O 9.89381 2.00000 0.00000 0
M V30 45 O 5.90265 0.46903 0.00000 0
M V30 46 C 9.62832 0.58407 0.00000 0
M V30 47 C 8.84071 0.58407 0.00000 0
M V30 48 O 6.31858 2.69027 0.00000 0
M V30 49 O 10.28319 2.69912 0.00000 0
M V30 50 C 10.41593 2.09735 0.00000 0
M V30 51 C 8.41593 0.33628 0.00000 0
M V30 52 C 2.03540 1.78761 0.00000 0
M V30 53 C 2.49558 2.55752 0.00000 0
M V30 54 C 2.87611 1.85841 0.00000 0
M V30 55 C 5.63717 2.06195 0.00000 0
M V30 56 C 6.42478 2.06195 0.00000 0
M V30 57 C 7.66372 1.85841 0.00000 0
M V30 58 C 5.75221 0.00000 0.00000 0
M V30 59 C 9.23009 0.81416 0.00000 0
M V30 60 C 11.24779 2.13274 0.00000 0
M V30 61 C 11.20354 0.58407 0.00000 0
M V30 62 O 5.82301 -0.26549 0.00000 0
M V30 63 O 3.15929 2.21239 0.00000 0
M V30 64 O 2.75221 1.51327 0.00000 0
M V30 65 O 5.12389 1.52212 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 15
M V30 2 1 2 3
M V30 3 1 4 5
M V30 4 1 7 8
M V30 5 1 10 58
M V30 6 1 11 12
M V30 7 1 14 65
M V30 8 1 15 16
M V30 9 2 10 17
M V30 10 1 18 19
M V30 11 1 20 21
M V30 12 1 22 23
M V30 13 1 15 25
M V30 14 1 2 10
M V30 15 1 4 26
M V30 16 1 27 56
M V30 17 1 28 29
M V30 18 1 30 31
M V30 19 1 1 19
M V30 20 2 21 32
M V30 21 1 25 33
M V30 22 1 11 35
M V30 23 1 36 11
M V30 24 1 14 37
M V30 25 1 1 30
M V30 26 1 38 46
M V30 27 1 13 22
M V30 28 1 47 51
M V30 29 1 27 40
M V30 30 1 24 50
M V30 31 1 17 32
M V30 32 1 37 41
M V30 33 1 28 41
M V30 34 1 8 43
M V30 35 1 42 55
M V30 36 1 6 33
M V30 37 1 16 44
M V30 38 1 35 45
M V30 39 1 26 36
M V30 40 1 29 63
M V30 41 1 45 58
M V30 42 1 3 65
M V30 43 1 50 44
M V30 44 2 19 46
M V30 45 2 30 47
M V30 46 2 34 57
M V30 47 2 49 50
M V30 48 2 4 51
M V30 49 2 2 20
M V30 50 2 7 18
M V30 51 2 8 38
M V30 52 2 5 31
M V30 53 2 62 58
M V30 54 1 53 9
M V30 55 2 52 9
M V30 56 2 54 64
M V30 57 1 9 54
M V30 58 1 54 63
M V30 59 1 14 55
M V30 60 2 3 39
M V30 61 1 42 56
M V30 62 2 48 56
M V30 63 1 40 57
M V30 64 1 6 57
M V30 65 2 24 60
M V30 66 1 1 59
M V30 67 1 13 23
M V30 68 1 61 43
M V30 69 1 61 13
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
113.00000
> <Source>
2008088167_301_chem
$$$$
|
C=CC(=O)OCC1CCOC(=O)CCC(=O)OCC(COCCOC(=O)C(=C)C)OC(=O)c2ccccc2C(=O)OCC(O)COc2ccc(cc2)C1(C)c1ccc(OCC2CO2)cc1
|
[C][=C][C][=Branch1][C][=O][O][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][Branch1][#C][C][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Ring2][Ring2][#C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O]
|
InChI=1S/C48H54O17/c1-5-42(50)62-24-34-20-21-57-43(51)18-19-44(52)63-30-39(27-56-22-23-58-45(53)31(2)3)65-47(55)41-9-7-6-8-40(41)46(54)64-26-35(49)25-59-36-14-10-32(11-15-36)48(34,4)33-12-16-37(17-13-33)60-28-38-29-61-38/h5-17,34-35,38-39,49H,1-2,18-30H2,3-4H3
|
|
2008088167_303_chem
|
2008088167_303_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 56 59 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.45902 0.41803 0.00000 0
M V30 2 O 11.70492 0.32787 0.00000 0
M V30 3 C 9.24590 1.29508 0.00000 0
M V30 4 C 2.31148 1.75410 0.00000 0
M V30 5 C 2.63115 1.58197 0.00000 0
M V30 6 O 2.90164 1.90984 0.00000 0
M V30 7 C 3.39344 1.56557 0.00000 0
M V30 8 C 3.76230 1.77869 0.00000 0
M V30 9 O 2.54098 1.26230 0.00000 0
M V30 10 C 4.11475 1.57377 0.00000 0
M V30 11 C 4.49180 1.77049 0.00000 0
M V30 12 O 4.72951 1.69672 0.00000 0
M V30 13 C 5.22131 1.79508 0.00000 0
M V30 14 C 5.59016 1.58197 0.00000 0
M V30 15 O 6.19672 1.72131 0.00000 0
M V30 16 C 6.68033 1.78689 0.00000 0
M V30 17 C 7.07377 1.59016 0.00000 0
M V30 18 O 5.47541 1.28689 0.00000 0
M V30 19 C 8.88525 1.08197 0.00000 0
M V30 20 C 9.62295 1.08197 0.00000 0
M V30 21 C 9.97541 1.29508 0.00000 0
M V30 22 C 8.14754 0.65574 0.00000 0
M V30 23 C 10.35246 0.63934 0.00000 0
M V30 24 C 5.27869 0.39344 0.00000 0
M V30 25 O 6.18852 0.54098 0.00000 0
M V30 26 C 7.05738 0.41803 0.00000 0
M V30 27 C 7.41803 0.62295 0.00000 0
M V30 28 O 7.67213 0.54918 0.00000 0
M V30 29 C 8.50000 0.41803 0.00000 0
M V30 30 O 6.10656 -0.13934 0.00000 0
M V30 31 C 9.97541 0.41803 0.00000 0
M V30 32 O 10.59016 0.54918 0.00000 0
M V30 33 C 11.07377 0.63934 0.00000 0
M V30 34 C 11.81967 0.63115 0.00000 0
M V30 35 C 5.59836 0.10656 0.00000 0
M V30 36 O 6.93443 0.11475 0.00000 0
M V30 37 C 4.76230 -0.12295 0.00000 0
M V30 38 O 6.57377 2.36066 0.00000 0
M V30 39 C 8.50820 1.27049 0.00000 0
M V30 40 C 8.14754 1.05738 0.00000 0
M V30 41 C 10.36066 1.07377 0.00000 0
M V30 42 C 5.27869 0.81148 0.00000 0
M V30 43 O 4.79508 1.19672 0.00000 0
M V30 44 C 8.88525 0.63934 0.00000 0
M V30 45 C 9.62295 0.63115 0.00000 0
M V30 46 C 4.87705 0.27869 0.00000 0
M V30 47 C 5.47541 -0.30328 0.00000 0
M V30 48 C 5.06557 -0.42623 0.00000 0
M V30 49 C 2.29508 2.22951 0.00000 0
M V30 50 C 1.92623 1.54098 0.00000 0
M V30 51 C 5.98361 1.78689 0.00000 0
M V30 52 C 7.41803 1.81967 0.00000 0
M V30 53 C 6.04098 0.10656 0.00000 0
M V30 54 C 6.68852 0.62295 0.00000 0
M V30 55 C 9.24590 0.84426 0.00000 0
M V30 56 C 9.23770 1.72131 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 49 4
M V30 3 1 6 7
M V30 4 1 7 8
M V30 5 1 8 10
M V30 6 1 10 11
M V30 7 1 11 12
M V30 8 1 12 13
M V30 9 1 13 14
M V30 10 1 15 51
M V30 11 1 15 16
M V30 12 1 16 17
M V30 13 1 14 18
M V30 14 1 3 56
M V30 15 1 19 39
M V30 16 1 3 19
M V30 17 1 3 20
M V30 18 1 20 21
M V30 19 1 18 42
M V30 20 1 22 40
M V30 21 1 23 41
M V30 22 1 24 42
M V30 23 1 26 54
M V30 24 1 27 28
M V30 25 2 22 29
M V30 26 1 26 27
M V30 27 1 28 22
M V30 28 1 29 44
M V30 29 1 31 45
M V30 30 1 23 32
M V30 31 1 32 33
M V30 32 1 1 34
M V30 33 1 2 34
M V30 34 1 24 35
M V30 35 1 25 53
M V30 36 1 26 36
M V30 37 1 37 46
M V30 38 1 35 53
M V30 39 1 47 48
M V30 40 2 16 38
M V30 41 2 50 4
M V30 42 2 39 40
M V30 43 2 21 41
M V30 44 2 42 43
M V30 45 2 19 44
M V30 46 2 20 45
M V30 47 2 23 31
M V30 48 2 24 46
M V30 49 2 30 53
M V30 50 2 35 47
M V30 51 2 37 48
M V30 52 2 5 9
M V30 53 1 6 5
M V30 54 1 4 5
M V30 55 1 14 51
M V30 56 2 17 52
M V30 57 1 25 54
M V30 58 1 3 55
M V30 59 1 1 33
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
122.00000
> <Source>
2008088167_303_chem
$$$$
|
C=CC(=O)OCC(COCCCCOC(=O)C(=C)C)OC(=O)c1ccccc1C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
|
[C][=C][C][=Branch1][C][=O][O][C][C][Branch1][P][C][O][C][C][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C43H50O13/c1-6-39(45)54-28-36(25-49-21-9-10-22-50-40(46)29(2)3)56-42(48)38-12-8-7-11-37(38)41(47)55-24-32(44)23-51-33-17-13-30(14-18-33)43(4,5)31-15-19-34(20-16-31)52-26-35-27-53-35/h6-8,11-20,32,35-36,44H,1-2,9-10,21-28H2,3-5H3
|
|
2008088167_442_chem
|
2008088167_442_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 54 57 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.47287 0.40310 0.00000 0
M V30 2 C 6.84496 0.19380 0.00000 0
M V30 3 C 6.13953 1.43411 0.00000 0
M V30 4 O 5.66667 1.31783 0.00000 0
M V30 5 C 6.48837 1.23256 0.00000 0
M V30 6 O 7.12403 1.32558 0.00000 0
M V30 7 C 7.58140 1.42636 0.00000 0
M V30 8 C 7.92248 1.24031 0.00000 0
M V30 9 C 5.32558 1.20930 0.00000 0
M V30 10 C 4.61240 1.23256 0.00000 0
M V30 11 C 4.25581 1.01550 0.00000 0
M V30 12 C 4.96899 1.01550 0.00000 0
M V30 13 C 1.65891 0.70543 0.00000 0
M V30 14 C 4.96124 0.61240 0.00000 0
M V30 15 C 1.96899 0.51938 0.00000 0
M V30 16 O 2.27132 0.78295 0.00000 0
M V30 17 O 1.90698 0.15504 0.00000 0
M V30 18 O 3.37209 0.57364 0.00000 0
M V30 19 C 3.82171 0.68217 0.00000 0
M V30 20 C 4.25581 0.59690 0.00000 0
M V30 21 C 4.62016 0.39535 0.00000 0
M V30 22 C 5.34109 0.40310 0.00000 0
M V30 23 O 6.39535 0.90698 0.00000 0
M V30 24 C 11.19380 0.62791 0.00000 0
M V30 25 C 10.80620 0.40310 0.00000 0
M V30 26 O 11.11628 0.29457 0.00000 0
M V30 27 O 5.66667 0.49612 0.00000 0
M V30 28 C 6.11628 0.17829 0.00000 0
M V30 29 O 7.12403 0.49612 0.00000 0
M V30 30 C 7.55814 0.18605 0.00000 0
M V30 31 C 7.92248 0.40310 0.00000 0
M V30 32 C 9.74419 0.18605 0.00000 0
M V30 33 O 10.02326 0.50388 0.00000 0
M V30 34 C 10.48062 0.20155 0.00000 0
M V30 35 C 8.29457 -0.22481 0.00000 0
M V30 36 C 9.03876 -0.21705 0.00000 0
M V30 37 C 7.92248 -0.42636 0.00000 0
M V30 38 C 8.65116 -0.42636 0.00000 0
M V30 39 C 9.35659 -0.41860 0.00000 0
M V30 40 O 7.49612 1.95349 0.00000 0
M V30 41 O 5.25581 1.72868 0.00000 0
M V30 42 O 3.72868 1.19380 0.00000 0
M V30 43 O 5.25581 0.07752 0.00000 0
M V30 44 C 8.29457 0.19380 0.00000 0
M V30 45 C 9.37209 0.41085 0.00000 0
M V30 46 C 9.01550 0.19380 0.00000 0
M V30 47 C 7.56589 -0.21705 0.00000 0
M V30 48 C 9.74419 -0.20930 0.00000 0
M V30 49 C 1.65891 1.11628 0.00000 0
M V30 50 C 1.26357 0.44186 0.00000 0
M V30 51 C 2.73643 0.48062 0.00000 0
M V30 52 C 3.13178 0.68217 0.00000 0
M V30 53 C 6.86822 1.41860 0.00000 0
M V30 54 C 8.28682 1.44186 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 3 5
M V30 4 1 6 53
M V30 5 1 6 7
M V30 6 1 7 8
M V30 7 2 8 54
M V30 8 1 4 9
M V30 9 1 10 11
M V30 10 2 10 12
M V30 11 1 9 12
M V30 12 1 13 49
M V30 13 1 12 14
M V30 14 2 13 50
M V30 15 1 13 15
M V30 16 1 16 15
M V30 17 1 16 51
M V30 18 1 18 52
M V30 19 1 18 19
M V30 20 1 19 20
M V30 21 1 20 21
M V30 22 2 14 21
M V30 23 1 14 22
M V30 24 1 1 23
M V30 25 1 24 25
M V30 26 1 24 26
M V30 27 1 22 27
M V30 28 1 25 26
M V30 29 1 27 28
M V30 30 1 1 28
M V30 31 1 2 29
M V30 32 1 29 30
M V30 33 1 30 31
M V30 34 1 32 45
M V30 35 1 32 33
M V30 36 1 33 34
M V30 37 1 25 34
M V30 38 1 35 44
M V30 39 1 36 46
M V30 40 2 35 37
M V30 41 1 37 47
M V30 42 1 35 38
M V30 43 1 36 38
M V30 44 2 36 39
M V30 45 1 39 48
M V30 46 2 7 40
M V30 47 2 9 41
M V30 48 2 19 42
M V30 49 2 11 20
M V30 50 2 17 15
M V30 51 2 22 43
M V30 52 2 31 44
M V30 53 2 45 46
M V30 54 2 30 47
M V30 55 2 32 48
M V30 56 1 51 52
M V30 57 1 5 53
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
129.00000
> <Source>
2008088167_442_chem
$$$$
|
C=CC(=O)OCCCOC(=O)c1ccc(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)OCC(O)COc1ccc(Cc2ccc(OCC3CO3)cc2)cc1
|
[C][=C][C][=Branch1][C][=O][O][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][Ring2][Ring1][C]
|
InChI=1S/C40H42O14/c1-4-36(42)47-16-5-17-48-39(45)34-15-10-29(38(44)50-19-18-49-37(43)26(2)3)21-35(34)40(46)54-23-30(41)22-51-31-11-6-27(7-12-31)20-28-8-13-32(14-9-28)52-24-33-25-53-33/h4,6-15,21,30,33,41H,1-2,5,16-20,22-25H2,3H3
|
|
2008088167_469_chem
|
2008088167_469_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 55 58 0 0 0
M V30 BEGIN ATOM
M V30 1 C 6.65354 1.41732 0.00000 0
M V30 2 O 6.18898 1.31496 0.00000 0
M V30 3 C 7.00000 1.22047 0.00000 0
M V30 4 O 7.27559 1.51181 0.00000 0
M V30 5 C 7.71654 1.23622 0.00000 0
M V30 6 C 8.07874 1.42520 0.00000 0
M V30 7 C 5.85039 1.22835 0.00000 0
M V30 8 C 5.11024 1.22047 0.00000 0
M V30 9 C 4.80315 1.03150 0.00000 0
M V30 10 C 5.51181 1.01575 0.00000 0
M V30 11 C 2.11024 0.73228 0.00000 0
M V30 12 C 5.49606 0.59843 0.00000 0
M V30 13 C 2.44882 0.54331 0.00000 0
M V30 14 C 3.21260 0.51969 0.00000 0
M V30 15 O 2.74803 0.81102 0.00000 0
M V30 16 C 3.54331 0.71654 0.00000 0
M V30 17 O 2.39370 0.18898 0.00000 0
M V30 18 C 4.25197 0.71654 0.00000 0
M V30 19 O 3.81890 0.59843 0.00000 0
M V30 20 C 4.80315 0.59055 0.00000 0
M V30 21 C 5.14961 0.38583 0.00000 0
M V30 22 C 5.84252 0.40157 0.00000 0
M V30 23 C 6.98425 0.39370 0.00000 0
M V30 24 O 6.88976 0.90551 0.00000 0
M V30 25 C 11.68504 0.59055 0.00000 0
M V30 26 O 6.18898 0.49606 0.00000 0
M V30 27 O 11.61417 0.25984 0.00000 0
M V30 28 C 6.62992 0.18110 0.00000 0
M V30 29 C 7.35433 0.18110 0.00000 0
M V30 30 O 7.62205 0.48819 0.00000 0
M V30 31 C 8.06299 0.17323 0.00000 0
M V30 32 C 8.44882 0.39370 0.00000 0
M V30 33 C 10.24409 0.17323 0.00000 0
M V30 34 O 10.52756 0.48819 0.00000 0
M V30 35 C 10.97638 0.16535 0.00000 0
M V30 36 C 8.77953 -0.24409 0.00000 0
M V30 37 C 9.50394 -0.24409 0.00000 0
M V30 38 C 9.13386 -0.44094 0.00000 0
M V30 39 C 8.44094 -0.44882 0.00000 0
M V30 40 C 9.87402 -0.45669 0.00000 0
M V30 41 O 5.77953 1.72441 0.00000 0
M V30 42 O 7.62205 0.90551 0.00000 0
M V30 43 O 4.17323 1.22835 0.00000 0
M V30 44 O 5.77953 0.05512 0.00000 0
M V30 45 C 8.78740 0.17323 0.00000 0
M V30 46 C 9.87402 0.39370 0.00000 0
M V30 47 C 9.50394 0.17323 0.00000 0
M V30 48 C 8.06299 -0.26772 0.00000 0
M V30 49 C 10.24409 -0.24409 0.00000 0
M V30 50 C 1.73228 0.49606 0.00000 0
M V30 51 C 2.12598 1.14961 0.00000 0
M V30 52 C 8.42520 1.19685 0.00000 0
M V30 53 C 9.15748 -0.04724 0.00000 0
M V30 54 C 9.15748 -0.87402 0.00000 0
M V30 55 C 11.34646 0.39370 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 3 4
M V30 4 1 4 5
M V30 5 1 5 6
M V30 6 1 2 7
M V30 7 1 8 9
M V30 8 2 8 10
M V30 9 1 7 10
M V30 10 1 11 51
M V30 11 1 10 12
M V30 12 1 11 13
M V30 13 1 13 15
M V30 14 1 14 15
M V30 15 1 14 16
M V30 16 1 16 19
M V30 17 1 18 19
M V30 18 1 18 20
M V30 19 1 20 21
M V30 20 1 12 22
M V30 21 1 23 24
M V30 22 1 22 26
M V30 23 1 25 27
M V30 24 1 26 28
M V30 25 1 23 28
M V30 26 1 23 29
M V30 27 1 29 30
M V30 28 1 30 31
M V30 29 1 31 32
M V30 30 1 33 46
M V30 31 1 33 34
M V30 32 1 34 35
M V30 33 1 36 45
M V30 34 1 37 47
M V30 35 1 39 48
M V30 36 2 36 39
M V30 37 1 36 38
M V30 38 1 37 38
M V30 39 2 37 40
M V30 40 1 40 49
M V30 41 2 7 41
M V30 42 2 42 5
M V30 43 2 18 43
M V30 44 2 9 20
M V30 45 2 17 13
M V30 46 2 12 21
M V30 47 2 22 44
M V30 48 2 32 45
M V30 49 2 46 47
M V30 50 2 31 48
M V30 51 2 33 49
M V30 52 2 50 11
M V30 53 2 6 52
M V30 54 1 38 53
M V30 55 1 38 54
M V30 56 1 27 55
M V30 57 1 35 55
M V30 58 1 55 25
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
127.00000
> <Source>
2008088167_469_chem
$$$$
|
C=CC(=O)OCCOC(=O)c1ccc(C(=O)OCCOC(=O)C(=C)C)cc1C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC3CO3)cc2)cc1
|
[C][=C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][=C][Ring1][P][C][=Branch1][C][=O][O][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2]
|
InChI=1S/C41H44O14/c1-6-36(43)48-17-18-51-39(46)34-16-7-27(38(45)50-20-19-49-37(44)26(2)3)21-35(34)40(47)55-23-30(42)22-52-31-12-8-28(9-13-31)41(4,5)29-10-14-32(15-11-29)53-24-33-25-54-33/h6-16,21,30,33,42H,1-2,17-20,22-25H2,3-5H3
|
|
2008088172_19_chem
|
2008088172_19_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 34 37 1 0 0
M V30 BEGIN ATOM
M V30 1 C 6.75556 2.02222 0.00000 0
M V30 2 C 7.71111 1.46667 0.00000 0
M V30 3 C 4.82222 2.04444 0.00000 0
M V30 4 C 4.82222 3.17778 0.00000 0
M V30 5 C 9.64444 0.37778 0.00000 0
M V30 6 C 9.64444 1.48889 0.00000 0
M V30 7 N 9.28889 4.00000 0.00000 0
M V30 8 C 8.64444 2.04444 0.00000 0
M V30 9 C 8.64444 3.13333 0.00000 0
M V30 10 C 5.84444 5.44444 0.00000 0
M V30 11 C 4.71111 5.44444 0.00000 0
M V30 12 C 5.77778 3.71111 0.00000 0
M V30 13 C 6.37778 6.40000 0.00000 0
M V30 14 C 7.31111 6.62222 0.00000 0
M V30 15 N 4.15556 6.71111 0.00000 0
M V30 16 C 3.86667 3.71111 0.00000 0
M V30 17 N 3.60000 5.00000 0.00000 0
M V30 18 C 2.48889 7.33333 0.00000 0
M V30 19 O 2.57778 8.55556 0.00000 0
M V30 20 N 7.82222 5.04444 0.00000 0
M V30 21 N 8.93333 5.06667 0.00000 0
M V30 22 C 2.06667 4.91111 0.00000 0
M V30 23 O 0.68889 5.40000 0.00000 0
M V30 24 C 2.86667 5.40000 0.00000 0
M V30 25 C 6.75556 3.15556 0.00000 0
M V30 26 C 7.71111 0.37778 0.00000 0
M V30 27 N 7.48889 4.00000 0.00000 0
M V30 28 C 5.73333 1.51111 0.00000 0
M V30 29 O 1.75556 4.00000 0.00000 0
M V30 30 C 3.17778 6.62222 0.00000 0
M V30 31 C 8.68889 -0.17778 0.00000 0
M V30 32 C 1.37778 6.97778 0.00000 0
M V30 33 C 1.66667 8.15556 0.00000 0
M V30 34 P 9.80000 5.84444 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 3 4
M V30 3 1 5 6
M V30 4 1 10 11
M V30 5 1 16 17
M V30 6 1 18 32
M V30 7 1 10 13
M V30 8 1 2 8
M V30 9 1 15 30
M V30 10 1 4 16
M V30 11 1 26 31
M V30 12 1 18 19
M V30 13 1 1 28
M V30 14 1 20 21
M V30 15 1 9 27
M V30 16 1 11 17
M V30 17 1 7 21
M V30 18 1 18 30
M V30 19 1 22 23
M V30 20 1 22 24
M V30 21 1 24 17
M V30 22 1 34 21
M V30 23 1 18 33
M V30 24 2 1 25
M V30 25 2 2 26
M V30 26 2 3 28
M V30 27 2 22 29
M V30 28 2 24 30
M V30 29 2 4 12
M V30 30 2 5 31
M V30 31 2 6 8
M V30 32 2 11 15
M V30 33 2 7 9
M V30 34 2 20 27
M V30 35 1 9 8
M V30 36 1 12 25
M V30 37 1 13 14
M V30 END BOND
M V30 BEGIN SGROUP
M V30 1 SUP 0 ATOMS=(1 34) XBONDS=(1 22) LABEL=P1
M V30 END SGROUP
M V30 END CTAB
M END
> <Scaling>
45.00000
> <Source>
2008088172_19_chem
$$$$
|
CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn(P)n2)cc1
|
[C][C][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][O][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][N][Branch1][C][P][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][C]
|
InChI=1S/C24H27N6O3P/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)29(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-30(34)27-22/h5-6,8-13,33H,4,7,14,34H2,1-3H3,(H,31,32)
|
|
2008088176_40_chem
|
2008088176_40_chem
CofToSdf06291018362D
0 0 0 0 0 999 V3000
M V30 BEGIN CTAB
M V30 COUNTS 7 7 0 0 0
M V30 BEGIN ATOM
M V30 1 C 11.61538 -0.38462 0.00000 0
M V30 2 C 15.07692 -0.38462 0.00000 0
M V30 3 C 9.92308 -3.38462 0.00000 0
M V30 4 C 16.84615 -3.30769 0.00000 0
M V30 5 C 11.61538 -6.30769 0.00000 0
M V30 6 C 15.23077 -6.30769 0.00000 0
M V30 7 C 6.30769 -3.53846 0.00000 0
M V30 END ATOM
M V30 BEGIN BOND
M V30 1 1 1 2
M V30 2 1 1 3
M V30 3 1 2 4
M V30 4 1 3 7
M V30 5 1 3 5
M V30 6 1 4 6
M V30 7 1 5 6
M V30 END BOND
M V30 END CTAB
M END
> <Scaling>
13.00000
> <Source>
2008088176_40_chem
$$$$
|
CC1CCCCC1
|
[C][C][C][C][C][C][C][Ring1][=Branch1]
|
InChI=1S/C7H14/c1-7-5-3-2-4-6-7/h7H,2-6H2,1H3
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