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hheiden
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UOB_OCSR_benchmark

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1
id
stringlengths
20
25
image
imagewidth (px)
504
1.26k
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stringlengths
418
4.07k
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5
125
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465
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36
179
maybridge-0165-284747550
OpenBabel08311118392D 20 21 0 0 0 0 0 0 0 0999 V2000 -0.2590 -3.6234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 -2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -2.6453 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.8090 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 -1.1590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 -1.6942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 M END
CC(C)(C)OC(=O)n1c(B(O)O)cc2cc(Br)ccc21
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][B][Branch1][C][O][O][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][=N]
InChI=1S/C13H15BBrNO4/c1-13(2,3)20-12(17)16-10-5-4-9(15)6-8(10)7-11(16)14(18)19/h4-7,18-19H,1-3H3
maybridge-0058-223282460
OpenBabel08311118392D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 M END
NCc1ccccc1OC(F)(F)F
[N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F]
InChI=1S/C8H8F3NO/c9-8(10,11)13-7-4-2-1-3-6(7)5-12/h1-4H,5,12H2
maybridge-0459-967673564
OpenBabel08311118452D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 16 3 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 M END
CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][O]
InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3
maybridge-0468-939135318
OpenBabel08311118402D 12 13 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -2.5411 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 3 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 M END
N#CCc1nc2ccccc2s1
[N][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2]
InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2
maybridge-0538-954180352
OpenBabel08311118402D 8 8 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 7 8 1 0 0 0 0 M END
N=c1ccc(Cl)n[nH]1
[N][=C][C][=C][C][Branch1][C][Cl][=N][NH1][Ring1][#Branch1]
InChI=1S/C4H4ClN3/c5-3-1-2-4(6)8-7-3/h1-2H,(H2,6,8)
maybridge-0160-326807098
OpenBabel08311118382D 11 12 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 11 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END
O=Cc1ccc2nc[nH]c2c1
[O][=C][C][=C][C][=C][N][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI=1S/C8H6N2O/c11-4-6-1-2-7-8(3-6)10-5-9-7/h1-5H,(H,9,10)
maybridge-0232-1049127247
OpenBabel08311118482D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.3601 3.3122 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2872 2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 M END
O=C(O)c1csc2ccc(Cl)cc12
[O][=C][Branch1][C][O][C][=C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI=1S/C9H5ClO2S/c10-5-1-2-8-6(3-5)7(4-13-8)9(11)12/h1-4H,(H,11,12)
maybridge-0152-622163638
OpenBabel08311118482D 11 11 0 0 0 0 0 0 0 0999 V2000 4.5714 0.4954 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5823 0.7045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1646 1.4090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1701 1.5135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7524 2.2180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 9 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 9 2 3 0 0 0 6 11 1 0 0 0 0 7 10 1 0 0 0 0 M END
CC(O)=NCCc1cnc[nH]1
[C][C][Branch1][C][O][=N][C][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
maybridge-0240-442662319
OpenBabel08311118392D 9 9 0 0 0 0 0 0 0 0999 V2000 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -0.6994 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 5 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 M END
Cn1cccc1C(=O)Cl
[C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][Cl]
InChI=1S/C6H6ClNO/c1-8-4-2-3-5(8)6(7)9/h2-4H,1H3
maybridge-0047-105669466
OpenBabel08311118392D 10 10 0 0 0 0 0 0 0 0999 V2000 2.4680 -2.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -2.5472 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6270 -3.5254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 8 9 1 0 0 0 0 M END
NCCCC1C=NN=C1O
[N][C][C][C][C][C][=N][N][=C][Ring1][Branch1][O]
InChI=1S/C6H11N3O/c7-3-1-2-5-4-8-9-6(5)10/h4-5H,1-3,7H2,(H,9,10)
maybridge-0348-1005756389
OpenBabel08311118382D 12 13 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 10 12 2 0 0 0 0 M END
O=C1CCCc2ccc(Br)cc21
[O][=C][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][O]
InChI=1S/C10H9BrO/c11-8-5-4-7-2-1-3-10(12)9(7)6-8/h4-6H,1-3H2
maybridge-0426-772285360
OpenBabel08311118412D 12 13 0 0 0 0 0 0 0 0999 V2000 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 3.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 12 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 11 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 M END
O=C=Nc1ccc2sccc2c1
[O][=C][=N][C][=C][C][=C][S][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
InChI=1S/C9H5NOS/c11-6-10-8-1-2-9-7(5-8)3-4-12-9/h1-5H
maybridge-0294-738219238
OpenBabel08311118492D 11 10 0 0 0 0 0 0 0 0999 V2000 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 M END
COC(=O)CC(=O)C(F)(F)F
[C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F]
InChI=1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3
maybridge-0254-621669069
OpenBabel08311118382D 19 20 0 0 0 0 0 0 0 0999 V2000 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 12 13 1 0 0 0 0 13 15 1 0 0 0 0 13 17 2 0 0 0 0 14 16 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 M END
O=C(Cl)C1CCCN(C(=O)OCc2ccccc2)C1
[O][=C][Branch1][C][Cl][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S]
InChI=1S/C14H16ClNO3/c15-13(17)12-7-4-8-16(9-12)14(18)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2
maybridge-0162-338979714
OpenBabel08311118422D 16 16 0 0 0 0 0 0 0 0999 V2000 1.0878 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 3.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 4 11 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 16 1 0 0 0 0 12 13 1 0 0 0 0 M END
Cc1nn(C(=O)OC(C)(C)C)c(C)c1C=O
[C][C][=N][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=N][C][=O]
InChI=1S/C11H16N2O3/c1-7-9(6-14)8(2)13(12-7)10(15)16-11(3,4)5/h6H,1-5H3
maybridge-0135-276365145
OpenBabel08311118382D 21 22 0 0 0 0 0 0 0 0999 V2000 -4.9347 5.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9347 5.3605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 1.6762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 -0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4347 2.4945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5686 3.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 6 16 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 11 21 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 20 1 0 0 0 0 M END
CC(C)(C)OC(=O)N1CCC(c2nc(C(=O)O)cs2)CC1
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][S][Ring1][Branch2][C][C][Ring1][=C]
InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
maybridge-0329-1003428538
OpenBabel08311118382D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 8 11 1 0 0 0 0 9 11 2 0 0 0 0 10 11 2 0 0 0 0 M END
O=S(=O)(Cl)c1ccccc1Br
[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][Br]
InChI=1S/C6H4BrClO2S/c7-5-3-1-2-4-6(5)11(8,9)10/h1-4H
maybridge-0292-838779022
OpenBabel08311118492D 20 21 0 0 0 0 0 0 0 0999 V2000 -1.3047 -4.7176 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 2.6084 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4353 -4.7177 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7527 2.1738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4350 -1.7058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4348 -0.7529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0643 -1.8442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0648 -0.6146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 -1.8439 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0645 -0.6149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4351 -3.2117 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 0.8695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -2.4588 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.0339 -2.4030 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 -0.0557 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 -3.2117 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7531 1.3041 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 -3.9648 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7528 1.3043 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 15 2 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 11 19 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 12 20 1 0 0 0 0 M END
CCOC(=O)C12CCC(C(=O)OCC)(CC1=O)C(=O)C2
[C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][=Branch1][C][C][Ring1][O][=O][C][=Branch1][C][=O][C][Ring1][#C]
InChI=1S/C14H18O6/c1-3-19-11(17)13-5-6-14(8-9(13)15,10(16)7-13)12(18)20-4-2/h3-8H2,1-2H3
maybridge-0083-1035464002
OpenBabel08311118452D 12 12 0 0 0 0 0 0 0 0999 V2000 5.2709 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4049 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 0.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.5388 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5878 2.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 M END
Cl.NCC1Cc2ccccc2O1
[Cl].[N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2]
InChI=1S/C9H11NO.ClH/c10-6-8-5-7-3-1-2-4-9(7)11-8;/h1-4,8H,5-6,10H2;1H
maybridge-0283-919413756
OpenBabel08311118452D 15 15 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 M END
CCOC(=O)C(=O)c1ccc(Cl)c(Cl)c1
[C][C][O][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI=1S/C10H8Cl2O3/c1-2-15-10(14)9(13)6-3-4-7(11)8(12)5-6/h3-5H,2H2,1H3
maybridge-0229-914235085
OpenBabel08311118392D 15 16 0 0 0 0 0 0 0 0999 V2000 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 2.4680 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 3.0032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 -0.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 1.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 4 2 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 M END
O=C(O)c1nn2ccccc2c1C(=O)O
[O][=C][Branch1][C][O][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O]
InChI=1S/C9H6N2O4/c12-8(13)6-5-3-1-2-4-11(5)10-7(6)9(14)15/h1-4H,(H,12,13)(H,14,15)
maybridge-0141-712787784
OpenBabel08311118432D 23 24 0 0 0 0 0 0 0 0999 V2000 -4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 13 1 0 0 0 0 6 14 2 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 23 1 0 0 0 0 19 21 2 0 0 0 0 19 22 2 0 0 0 0 M END
CC(C)(C)OC(=O)N1CCN(Cc2cccc([N+](=O)[O-])c2)CC1
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][C][Ring1][S]
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)18-9-7-17(8-10-18)12-13-5-4-6-14(11-13)19(21)22/h4-6,11H,7-10,12H2,1-3H3
maybridge-0259-627248368
OpenBabel08311118422D 14 15 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 M END
O=C(Cl)c1cc2ccccc2nc1Cl
[O][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Cl]
InChI=1S/C10H5Cl2NO/c11-9-7(10(12)14)5-6-3-1-2-4-8(6)13-9/h1-5H
maybridge-0011-983421880
OpenBabel08311118462D 14 15 0 0 0 0 0 0 0 0999 V2000 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -2.8963 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 14 1 0 0 0 0 M END
Cc1onc(-c2ccccc2)c1C=O
[C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=O]
InChI=1S/C11H9NO2/c1-8-10(7-13)11(12-14-8)9-5-3-2-4-6-9/h2-7H,1H3
maybridge-0308-1060717192
OpenBabel08311118422D 17 18 0 0 0 0 0 0 0 0999 V2000 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 M END
O=C(CCl)N(c1ccccc1)C1CCCCC1
[O][=C][Branch1][Ring1][C][Cl][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1]
InChI=1S/C14H18ClNO/c15-11-14(17)16(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-4,7-8,13H,2,5-6,9-11H2
maybridge-0022-591111495
OpenBabel08311118452D 17 18 0 0 0 0 0 0 0 0999 V2000 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 12 2 0 0 0 0 2 4 2 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 13 17 1 0 0 0 0 M END
O=Cc1ccc(OCCN2CCOCC2)cc1
[O][=C][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C]
InChI=1S/C13H17NO3/c15-11-12-1-3-13(4-2-12)17-10-7-14-5-8-16-9-6-14/h1-4,11H,5-10H2
maybridge-0442-917040704
OpenBabel08311118392D 16 17 0 0 0 0 0 0 0 0999 V2000 -1.5267 2.6444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 1.2541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 2.2719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -0.1364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1364 0.5090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8814 -1.5267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7629 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0178 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8815 0.5089 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7628 -1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 0.8815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0356 1.7630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6181 -1.5116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 0.8815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 16 1 0 0 0 0 M END
CC(C)(C)OC(=O)N1C2CCC1CC(=O)C2
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=Branch1][C][=O][C][Ring1][Branch2]
InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-8-4-5-9(13)7-10(14)6-8/h8-9H,4-7H2,1-3H3
maybridge-0318-798863868
OpenBabel08311118402D 10 10 0 0 0 0 0 0 0 0999 V2000 -1.2248 1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 -2.3479 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 M END
COC(=O)c1sccc1Br
[C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][Br]
InChI=1S/C6H5BrO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
maybridge-0051-799020677
OpenBabel08311118472D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 2.2382 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 8 1 0 0 0 0 M END
Cc1nc(CN)c(C)o1
[C][C][=N][C][Branch1][Ring1][C][N][=C][Branch1][C][C][O][Ring1][Branch2]
InChI=1S/C6H10N2O/c1-4-6(3-7)8-5(2)9-4/h3,7H2,1-2H3
maybridge-0477-931664967
OpenBabel08311118482D 19 20 0 0 0 0 0 0 0 0999 V2000 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 15 18 2 0 0 0 0 15 19 2 0 0 0 0 M END
O=C(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1
[O][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI=1S/C14H9NO4/c16-13(10-4-2-1-3-5-10)14(17)11-6-8-12(9-7-11)15(18)19/h1-9H
maybridge-0498-972659790
OpenBabel08311118422D 15 15 0 0 0 0 0 0 0 0999 V2000 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 15 2 0 0 0 0 M END
CC(C)(C)c1ccc(CS(=O)(=O)Cl)cc1
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][Cl][C][=C][Ring1][O]
InChI=1S/C11H15ClO2S/c1-11(2,3)10-6-4-9(5-7-10)8-15(12,13)14/h4-7H,8H2,1-3H3
maybridge-0061-472281031
OpenBabel08311118392D 15 16 0 0 0 0 0 0 0 0999 V2000 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 12 15 1 0 0 0 0 M END
CN1CCN(c2ccccc2CN)CC1
[C][N][C][C][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][=C]
InChI=1S/C12H19N3/c1-14-6-8-15(9-7-14)12-5-3-2-4-11(12)10-13/h2-5H,6-10,13H2,1H3
maybridge-0076-326159097
OpenBabel08311118482D 11 9 0 0 0 0 0 0 0 0999 V2000 1.3660 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3660 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 M END
Cl.Cl.O=C(O)C1CNCCN1
[Cl].[Cl].[O][=C][Branch1][C][O][C][C][N][C][C][N][Ring1][=Branch1]
InChI=1S/C5H10N2O2.2ClH/c8-5(9)4-3-6-1-2-7-4;;/h4,6-7H,1-3H2,(H,8,9);2*1H
maybridge-0178-833474830
OpenBabel08311118442D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END
COc1ccc(B(O)O)cn1
[C][O][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=N][Ring1][=Branch2]
InChI=1S/C6H8BNO3/c1-11-6-3-2-5(4-8-6)7(9)10/h2-4,9-10H,1H3
maybridge-0449-858771169
OpenBabel08311118492D 12 13 0 0 0 0 0 0 0 0999 V2000 3.1226 0.3478 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1280 0.4523 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 -0.6303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 -0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6931 0.3135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -1.1303 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 2 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 2 0 0 0 0 4 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 3 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END
N#Cc1ccc(-c2cccs2)s1
[N][#C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2]
InChI=1S/C9H5NS2/c10-6-7-3-4-9(12-7)8-2-1-5-11-8/h1-5H
maybridge-0043-824407927
OpenBabel08311118382D 14 14 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 3 0 0 0 12 13 1 0 0 0 0 M END
CCCOc1ccc(C(N)=NO)cc1
[C][C][C][O][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C][N][=N][O][C][=C][Ring1][#Branch2]
InChI=1S/C10H14N2O2/c1-2-7-14-9-5-3-8(4-6-9)10(11)12-13/h3-6,13H,2,7H2,1H3,(H2,11,12)
maybridge-0155-110968340
OpenBabel08311118452D 13 14 0 0 0 0 0 0 0 0999 V2000 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 7 2 0 0 0 0 5 8 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 M END
COC(=O)c1cc2ccccc2[nH]1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
InChI=1S/C10H9NO2/c1-13-10(12)9-6-7-4-2-3-5-8(7)11-9/h2-6,11H,1H3
maybridge-0146-1001748758
OpenBabel08311118452D 9 9 0 0 0 0 0 0 0 0999 V2000 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4680 2.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 7 8 1 0 0 0 0 M END
Cc1cc(C)c(C=O)[nH]1
[C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][=O][NH1][Ring1][Branch2]
InChI=1S/C7H9NO/c1-5-3-6(2)8-7(5)4-9/h3-4,8H,1-2H3
maybridge-0153-413667684
OpenBabel08311118402D 7 7 0 0 0 0 0 0 0 0999 V2000 -1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 0.3090 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 -0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 7 2 0 0 0 0 6 7 1 0 0 0 0 M END
Brc1n[nH]c(Br)n1
[Br][C][=N][NH1][C][Branch1][C][Br][=N][Ring1][=Branch1]
InChI=1S/C2HBr2N3/c3-1-5-2(4)7-6-1/h(H,5,6,7)
maybridge-0063-929800610
OpenBabel08311118422D 15 15 0 0 0 0 0 0 0 0999 V2000 1.0000 2.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 1.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4128 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2788 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 0.5933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 13 14 1 0 0 0 0 M END
Cl.NCc1ccc(Cn2cccn2)cc1
[Cl].[N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N]
InChI=1S/C11H13N3.ClH/c12-8-10-2-4-11(5-3-10)9-14-7-1-6-13-14;/h1-7H,8-9,12H2;1H
maybridge-0126-199069868
OpenBabel08311118462D 12 13 0 0 0 0 0 0 0 0999 V2000 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 M END
OCC1CNc2ccccc2O1
[O][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2]
InChI=1S/C9H11NO2/c11-6-7-5-10-8-3-1-2-4-9(8)12-7/h1-4,7,10-11H,5-6H2
maybridge-0191-442116940
OpenBabel08311118402D 15 15 0 0 0 0 0 0 0 0999 V2000 3.3479 1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2614 -0.6810 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2433 -2.0823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 15 1 0 0 0 0 12 15 2 0 0 0 0 13 15 2 0 0 0 0 M END
Cc1oc(S(=O)(=O)N(C)C)cc1C(=O)O
[C][C][O][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=Ring1][O][C][=Branch1][C][=O][O]
InChI=1S/C8H11NO5S/c1-5-6(8(10)11)4-7(14-5)15(12,13)9(2)3/h4H,1-3H3,(H,10,11)
maybridge-0189-834290991
OpenBabel08311118492D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.6386 -1.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4894 -2.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4641 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.9641 0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4839 -2.2205 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9016 -2.9250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 M END
Cc1c(C(=O)O)nnn1-c1cccc(C(F)(F)F)c1
[C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=N][N][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2]
InChI=1S/C11H8F3N3O2/c1-6-9(10(18)19)15-16-17(6)8-4-2-3-7(5-8)11(12,13)14/h2-5H,1H3,(H,18,19)
maybridge-0025-811755145
OpenBabel08311118422D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 M END
O=Cc1ncccc1F
[O][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][F]
InChI=1S/C6H4FNO/c7-5-2-1-3-8-6(5)4-9/h1-4H
maybridge-0245-782182890
OpenBabel08311118472D 8 8 0 0 0 0 0 0 0 0999 V2000 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.6736 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 6 8 1 0 0 0 0 M END
O=C(Cl)c1ccno1
[O][=C][Branch1][C][Cl][C][=C][C][=N][O][Ring1][Branch1]
InChI=1S/C4H2ClNO2/c5-4(7)3-1-2-6-8-3/h1-2H
maybridge-0167-475177714
OpenBabel08311118422D 19 21 0 0 0 0 0 0 0 0999 V2000 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -2.4563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3799 -1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2820 -1.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0741 -2.1473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8172 -2.8164 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 16 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 18 19 2 0 0 0 0 M END
O=S(=O)(c1ccccc1)n1ccc2cc(Br)ccc21
[O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2]
InChI=1S/C14H10BrNO2S/c15-12-6-7-14-11(10-12)8-9-16(14)19(17,18)13-4-2-1-3-5-13/h1-10H
maybridge-0111-369076952
OpenBabel08311118382D 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 M END
Nc1ccc(C(=O)O)cc1OC(F)(F)F
[N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][O][C][Branch1][C][F][Branch1][C][F][F]
InChI=1S/C8H6F3NO3/c9-8(10,11)15-6-3-4(7(13)14)1-2-5(6)12/h1-3H,12H2,(H,13,14)
maybridge-0379-176561251
OpenBabel08311118452D 6 5 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 M END
O=C(CCl)CCl
[O][=C][Branch1][Ring1][C][Cl][C][Cl]
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
maybridge-0521-562640026
OpenBabel08311118492D 9 10 0 0 0 0 0 0 0 0999 V2000 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 M END
c1ccc2c(c1)CCO2
[C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1]
InChI=1S/C8H8O/c1-2-4-8-7(3-1)5-6-9-8/h1-4H,5-6H2
maybridge-0308-933855962
OpenBabel08311118482D 13 13 0 0 0 0 0 0 0 0999 V2000 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 11 13 2 0 0 0 0 12 13 2 0 0 0 0 M END
O=S(=O)(CCCl)c1ccc(F)cc1
[O][=S][=Branch1][C][=O][Branch1][Ring2][C][C][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI=1S/C8H8ClFO2S/c9-5-6-13(11,12)8-3-1-7(10)2-4-8/h1-4H,5-6H2
maybridge-0489-414658755
OpenBabel08311118492D 19 20 0 0 0 0 0 0 0 0999 V2000 2.6516 -2.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 -3.8831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -1.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -2.3968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6079 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -2.0878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2989 -0.7788 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 -3.5558 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9388 -4.0910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 -1.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 12 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 13 2 0 0 0 0 9 16 1 0 0 0 0 10 19 1 0 0 0 0 12 17 1 0 0 0 0 14 19 2 0 0 0 0 15 19 2 0 0 0 0 M END
CCOC(=O)c1nc(-c2ccc(S(=O)(=O)Cl)s2)no1
[C][C][O][C][=Branch1][C][=O][C][=N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][Cl][S][Ring1][=Branch2][=N][O][Ring1][=C]
InChI=1S/C9H7ClN2O5S2/c1-2-16-9(13)8-11-7(12-17-8)5-3-4-6(18-5)19(10,14)15/h3-4H,2H2,1H3
maybridge-0424-933008151
OpenBabel08311118432D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.3849 1.1215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -3.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -4.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 12 2 0 0 0 0 7 14 2 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 M END
Cc1nc(-c2cccc(N=C=O)c2)cs1
[C][C][=N][C][Branch1][=C][C][=C][C][=C][C][Branch1][Ring2][N][=C][=O][=C][Ring1][=Branch2][=C][S][Ring1][=C]
InChI=1S/C11H8N2OS/c1-8-13-11(6-15-8)9-3-2-4-10(5-9)12-7-14/h2-6H,1H3
maybridge-0095-506658264
OpenBabel08311118452D 7 7 0 0 0 0 0 0 0 0999 V2000 2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 6 7 1 0 0 0 0 M END
Cc1cc(N)on1
[C][C][C][=C][Branch1][C][N][O][N][=Ring1][=Branch1]
InChI=1S/C4H6N2O/c1-3-2-4(5)7-6-3/h2H,5H2,1H3
maybridge-0087-712106780
OpenBabel08311118392D 6 5 0 0 0 0 0 0 0 0999 V2000 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 M END
CCC(C)CN
[C][C][C][Branch1][C][C][C][N]
InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3
maybridge-0027-390188669
OpenBabel08311118462D 11 12 0 0 0 0 0 0 0 0999 V2000 -2.3782 -2.5065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4694 -0.8247 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2734 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3460 -0.7999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 -1.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9382 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8766 -1.6246 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7372 0.0033 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 M END
Cn1c(C=O)cc2sccc21
[C][N][C][Branch1][Ring1][C][=O][=C][C][S][C][=C][C][=Ring1][Branch1][Ring1][#Branch2]
InChI=1S/C8H7NOS/c1-9-6(5-10)4-8-7(9)2-3-11-8/h2-5H,1H3
maybridge-0059-921955354
OpenBabel08311118402D 15 16 0 0 0 0 0 0 0 0999 V2000 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 4 1 0 0 0 0 2 10 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 M END
CNCc1ccc(-c2cncnc2)cc1
[C][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N]
InChI=1S/C12H13N3/c1-13-6-10-2-4-11(5-3-10)12-7-14-9-15-8-12/h2-5,7-9,13H,6H2,1H3
maybridge-0308-360208414
OpenBabel08311118482D 10 10 0 0 0 0 0 0 0 0999 V2000 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 M END
ClCc1cc(Cl)nc(Cl)c1
[Cl][C][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI=1S/C6H4Cl3N/c7-3-4-1-5(8)10-6(9)2-4/h1-2H,3H2
maybridge-0436-477452380
OpenBabel08311118402D 11 11 0 0 0 0 0 0 0 0999 V2000 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 11 2 0 0 0 0 6 8 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 M END
CC(=O)c1cccc(Cl)c1Cl
[C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
InChI=1S/C8H6Cl2O/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
maybridge-0359-349498548
OpenBabel08311118452D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 M END
Nc1cc(Cl)nc(Cl)c1
[N][C][=C][C][Branch1][C][Cl][=N][C][Branch1][C][Cl][=C][Ring1][Branch2]
InChI=1S/C5H4Cl2N2/c6-4-1-3(8)2-5(7)9-4/h1-2H,(H2,8,9)
maybridge-0148-874195856
OpenBabel08311118442D 10 10 0 0 0 0 0 0 0 0999 V2000 2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4598 -3.4826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1280 -2.6736 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2733 -1.6555 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 8 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 8 9 1 0 0 0 0 M END
Cc1cc(C(=O)NN)n[nH]1
[C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=N][NH1][Ring1][=Branch2]
InChI=1S/C5H8N4O/c1-3-2-4(9-8-3)5(10)7-6/h2H,6H2,1H3,(H,7,10)(H,8,9)
maybridge-0155-471130880
OpenBabel08311118422D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 11 1 0 0 0 0 9 10 2 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 M END
Cc1[nH]c2cc(C(=O)O)ccc2c1C
[C][C][NH1][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][C][=Ring1][N][C]
InChI=1S/C11H11NO2/c1-6-7(2)12-10-5-8(11(13)14)3-4-9(6)10/h3-5,12H,1-2H3,(H,13,14)
maybridge-0505-432220059
OpenBabel08311118482D 12 13 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 -3.3122 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -2.7770 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 8 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 M END
N=C(S)c1csc2ccccc12
[N][=C][Branch1][C][S][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI=1S/C9H7NS2/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h1-5H,(H2,10,11)
maybridge-0113-423736498
OpenBabel08311118392D 13 13 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 3 1 0 0 0 0 2 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 M END
Nc1cc(C(F)(F)F)cc(Br)c1N
[N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][Br][=C][Ring1][O][N]
InChI=1S/C7H6BrF3N2/c8-4-1-3(7(9,10)11)2-5(12)6(4)13/h1-2H,12-13H2
maybridge-0147-129780843
OpenBabel08311118392D 15 15 0 0 0 0 0 0 0 0999 V2000 0.2738 -1.0595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 2.2433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -1.3685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0878 2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6810 3.2614 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5032 0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9680 -0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 M END
CCOC(=O)c1[nH]c(C)c(C(C)=O)c1C
[C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C]
InChI=1S/C11H15NO3/c1-5-15-11(14)10-6(2)9(8(4)13)7(3)12-10/h12H,5H2,1-4H3
maybridge-0069-203667832
OpenBabel08311118482D 15 16 0 0 0 0 0 0 0 0999 V2000 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 M END
CNCc1cccc(N2CCOCC2)n1
[C][N][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N]
InChI=1S/C11H17N3O/c1-12-9-10-3-2-4-11(13-10)14-5-7-15-8-6-14/h2-4,12H,5-9H2,1H3
maybridge-0149-640470870
OpenBabel08311118392D 12 13 0 0 0 0 0 0 0 0999 V2000 1.7796 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.5933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 2 0 0 0 0 11 12 1 0 0 0 0 M END
Clc1ccc(-c2cc[nH]n2)cc1
[Cl][C][=C][C][=C][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=C][Ring1][O]
InChI=1S/C9H7ClN2/c10-8-3-1-7(2-4-8)9-5-6-11-12-9/h1-6H,(H,11,12)
maybridge-0404-999405397
OpenBabel08311118422D 11 12 0 0 0 0 0 0 0 0999 V2000 3.2709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4049 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 7 9 2 0 0 0 0 8 11 1 0 0 0 0 9 11 1 0 0 0 0 M END
OCc1ccc2nsnc2c1
[O][C][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2]
InChI=1S/C7H6N2OS/c10-4-5-1-2-6-7(3-5)9-11-8-6/h1-3,10H,4H2
maybridge-0215-484902425
OpenBabel08311118452D 16 16 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 -2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8660 -1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 M END
O=C(O)COc1ccc(OC(F)(F)F)cc1
[O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O]
InChI=1S/C9H7F3O4/c10-9(11,12)16-7-3-1-6(2-4-7)15-5-8(13)14/h1-4H,5H2,(H,13,14)
maybridge-0444-342348541
OpenBabel08311118402D 11 12 0 0 0 0 0 0 0 0999 V2000 0.2142 -0.9768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9517 0.5494 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3886 0.6731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9518 1.6483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3885 1.5249 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9516 1.6485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9518 0.5497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0002 2.1980 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.8179 0.0499 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2147 3.1747 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 9 11 1 0 0 0 0 M END
CC12CCC(O)(CC1)CC2=O
[C][C][C][C][C][Branch1][C][O][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][Ring1][=Branch2][=O]
InChI=1S/C9H14O2/c1-8-2-4-9(11,5-3-8)6-7(8)10/h11H,2-6H2,1H3
maybridge-0025-104156850
OpenBabel08311118422D 8 8 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 M END
O=Cc1ccncc1
[O][=C][C][=C][C][=N][C][=C][Ring1][=Branch1]
InChI=1S/C6H5NO/c8-5-6-1-3-7-4-2-6/h1-5H
maybridge-0502-125999575
OpenBabel08311118412D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 2 0 0 0 0 M END
NC(=S)c1ccc(F)cc1
[N][C][=Branch1][C][=S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
InChI=1S/C7H6FNS/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
maybridge-0514-427242716
OpenBabel08311118442D 16 17 0 0 0 0 0 0 0 0999 V2000 0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 1.7796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3080 2.7976 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 1.8841 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6810 2.5886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 8 2 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 M END
Cc1oc(C(=O)NN)nc1-c1ccccc1
[C][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][N][N][=N][C][=Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI=1S/C11H11N3O2/c1-7-9(8-5-3-2-4-6-8)13-11(16-7)10(15)14-12/h2-6H,12H2,1H3,(H,14,15)
maybridge-0466-231049890
OpenBabel08311118482D 19 21 0 0 0 0 0 0 0 0999 V2000 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7026 2.4945 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 18 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 15 3 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 M END
N#Cc1c(-c2cccs2)cc(-c2ccco2)nc1O
[N][#C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][S][O]
InChI=1S/C14H8N2O2S/c15-8-10-9(13-4-2-6-19-13)7-11(16-14(10)17)12-3-1-5-18-12/h1-7H,(H,16,17)
maybridge-0536-664876270
OpenBabel08311118402D 12 12 0 0 0 0 0 0 0 0999 V2000 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 M END
COc1cc(C(=O)O)cc(Cl)n1
[C][O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][Cl][=N][Ring1][#Branch2]
InChI=1S/C7H6ClNO3/c1-12-6-3-4(7(10)11)2-5(8)9-6/h2-3H,1H3,(H,10,11)
maybridge-0249-260724437
OpenBabel08311118422D 17 18 0 0 0 0 0 0 0 0999 V2000 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4727 -0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 0.5055 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 -1.6762 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.4013 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0605 0.0464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 17 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 M END
O=C(Cl)c1csc(Cc2c(Cl)cccc2Cl)n1
[O][=C][Branch1][C][Cl][C][=C][S][C][Branch1][=C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][=C]
InChI=1S/C11H6Cl3NOS/c12-7-2-1-3-8(13)6(7)4-10-15-9(5-17-10)11(14)16/h1-3,5H,4H2
maybridge-0112-922016884
OpenBabel08311118382D 10 10 0 0 0 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 9 1 0 0 0 0 M END
Nc1ccc(Br)c(Cl)c1Cl
[N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl]
InChI=1S/C6H4BrCl2N/c7-3-1-2-4(10)6(9)5(3)8/h1-2H,10H2
maybridge-0496-764113365
OpenBabel08311118422D 18 19 0 0 0 0 0 0 0 0999 V2000 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 2 0 0 0 0 2 5 2 0 0 0 0 2 8 1 0 0 0 0 3 6 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 10 18 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 18 2 0 0 0 0 M END
O=S(=O)(Cl)c1ccc(-c2ccc(Cl)c(Cl)c2)cc1
[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][Ring1][=C]
InChI=1S/C12H7Cl3O2S/c13-11-6-3-9(7-12(11)14)8-1-4-10(5-2-8)18(15,16)17/h1-7H
maybridge-0463-841910013
OpenBabel08311118392D 9 9 0 0 0 0 0 0 0 0999 V2000 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 9 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 8 3 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 M END
N#Cc1ccnc(Cl)c1
[N][#C][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1][#Branch1]
InChI=1S/C6H3ClN2/c7-6-3-5(4-8)1-2-9-6/h1-3H
maybridge-0014-4590482
OpenBabel08311118412D 13 14 0 0 0 0 0 0 0 0999 V2000 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 13 2 0 0 0 0 11 12 1 0 0 0 0 M END
O=Cc1cccc(-n2cccc2)c1
[O][=C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][O]
InChI=1S/C11H9NO/c13-9-10-4-3-5-11(8-10)12-6-1-2-7-12/h1-9H
maybridge-0367-726247433
OpenBabel08311118402D 10 11 0 0 0 0 0 0 0 0999 V2000 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 M END
Clc1nc2ccccc2[nH]1
[Cl][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
InChI=1S/C7H5ClN2/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H,9,10)
maybridge-0170-198405803
OpenBabel08311118382D 10 10 0 0 0 0 0 0 0 0999 V2000 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END
OB(O)c1cccc(F)c1
[O][B][Branch1][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1]
InChI=1S/C6H6BFO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
maybridge-0457-167595293
OpenBabel08311118422D 12 12 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 9 3 0 0 0 0 6 7 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 10 12 2 0 0 0 0 11 12 2 0 0 0 0 M END
N#Cc1ccccc1S(=O)(=O)Cl
[N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][Cl]
InChI=1S/C7H4ClNO2S/c8-12(10,11)7-4-2-1-3-6(7)5-9/h1-4H
maybridge-0413-50812800
OpenBabel08311118412D 17 17 0 0 0 0 0 0 0 0999 V2000 0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 15 1 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 16 3 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 M END
CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][O]
InChI=1S/C15H21NO/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-8,17H,1-6H3
maybridge-0289-1039394463
OpenBabel08311118382D 19 20 0 0 0 0 0 0 0 0999 V2000 3.5878 -0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0878 -0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4152 1.3090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9152 2.1750 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 0.3090 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0878 -0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 1.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 1 0 0 0 0 3 4 1 0 0 0 0 3 8 2 0 0 0 0 4 9 2 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 7 9 1 0 0 0 0 8 19 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 M END
CCOC(=O)c1cc2cc(OC(F)(F)F)ccc2[nH]1
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][O][NH1][Ring1][=C]
InChI=1S/C12H10F3NO3/c1-2-18-11(17)10-6-7-5-8(19-12(13,14)15)3-4-9(7)16-10/h3-6,16H,2H2,1H3
maybridge-0440-383892487
OpenBabel08311118412D 12 12 0 0 0 0 0 0 0 0999 V2000 -0.8660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 M END
CC(=O)C1CCN(C(C)=O)CC1
[C][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2]
InChI=1S/C9H15NO2/c1-7(11)9-3-5-10(6-4-9)8(2)12/h9H,3-6H2,1-2H3
maybridge-0400-285540197
OpenBabel08311118442D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.5010 -2.5037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5126 0.8742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 -1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3434 -0.8238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 -1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9374 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4688 -0.7990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7330 -1.6261 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8745 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 10 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 12 1 0 0 0 0 7 8 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 1 0 0 0 0 M END
Cc1nn(C)c2sc(CO)cc12
[C][C][=N][N][Branch1][C][C][C][S][C][Branch1][Ring1][C][O][=C][C][Ring1][O][=Ring1][#Branch1]
InChI=1S/C8H10N2OS/c1-5-7-3-6(4-11)12-8(7)10(2)9-5/h3,11H,4H2,1-2H3
maybridge-0428-859131755
OpenBabel08311118402D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 10 2 0 0 0 0 4 11 2 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 M END
Fc1ccc(Cl)cc1N=C=S
[F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][=S]
InChI=1S/C7H3ClFNS/c8-5-1-2-6(9)7(3-5)10-4-11/h1-3H
maybridge-0163-103004364
OpenBabel08311118432D 18 20 0 0 0 0 0 0 0 0999 V2000 -1.9052 3.0611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 2.3179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9271 2.8532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2653 1.3669 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6180 1.9021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0704 -1.5522 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 1.1590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 -2.5032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 6 1 0 0 0 0 3 7 2 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 M END
O=Cc1cn(Cc2ccccc2)c2ccccc12
[O][=C][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1]
InChI=1S/C16H13NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11-12H,10H2
maybridge-0344-109686051
OpenBabel08311118392D 12 13 0 0 0 0 0 0 0 0999 V2000 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 8 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 7 1 0 0 0 0 5 11 2 0 0 0 0 6 9 2 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 12 1 0 0 0 0 M END
O=Cc1cc(Br)cc2c1OCC2
[O][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1]
InChI=1S/C9H7BrO2/c10-8-3-6-1-2-12-9(6)7(4-8)5-11/h3-5H,1-2H2
maybridge-0028-769788358
OpenBabel08311118422D 16 18 0 0 0 0 0 0 0 0999 V2000 1.6381 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 1.4186 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8190 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 -0.9407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3179 -1.8864 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6610 1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6540 0.0161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 -0.4729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6542 -1.8969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8257 -1.4186 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4825 -0.4622 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 1.5739 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4830 -2.3754 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 9 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 M END
O=Cc1c(-c2ccccc2)nc2n1CCS2
[O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][N][Ring1][O][C][C][S][Ring1][Branch1]
InChI=1S/C12H10N2OS/c15-8-10-11(9-4-2-1-3-5-9)13-12-14(10)6-7-16-12/h1-5,8H,6-7H2
maybridge-0364-570083015
OpenBabel08311118392D 10 10 0 0 0 0 0 0 0 0999 V2000 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 M END
Cc1nc(Cl)[nH]c(=N)c1N
[C][C][N][=C][Branch1][C][Cl][NH1][C][=Branch1][C][=N][C][=Ring1][Branch2][N]
InChI=1S/C5H7ClN4/c1-2-3(7)4(8)10-5(6)9-2/h7H2,1H3,(H2,8,9,10)
maybridge-0493-577790863
OpenBabel08311118392D 12 12 0 0 0 0 0 0 0 0999 V2000 2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 4 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 12 1 0 0 0 0 9 12 1 0 0 0 0 10 12 2 0 0 0 0 11 12 2 0 0 0 0 M END
O=S(=O)(Cl)c1ccc(Cl)cc1Cl
[O][=S][=Branch1][C][=O][Branch1][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl]
InChI=1S/C6H3Cl3O2S/c7-4-1-2-6(5(8)3-4)12(9,10)11/h1-3H
maybridge-0159-473919712
OpenBabel08311118392D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -0.3090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 7 1 0 0 0 0 4 6 2 0 0 0 0 4 8 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 M END
Cc1nc2ccc(C(=O)O)cc2[nH]1
[C][C][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][NH1][Ring1][N]
InChI=1S/C9H8N2O2/c1-5-10-7-3-2-6(9(12)13)4-8(7)11-5/h2-4H,1H3,(H,10,11)(H,12,13)
maybridge-0144-504993347
OpenBabel08311118392D 14 14 0 0 0 0 0 0 0 0999 V2000 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -1.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.1906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1235 1.4088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 0.4339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 2.1906 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 12 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 14 1 0 0 0 0 M END
CC(C)(C)OC(=O)N1CCCNCC1
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][C][C][Ring1][#Branch1]
InChI=1S/C10H20N2O2/c1-10(2,3)14-9(13)12-7-4-5-11-6-8-12/h11H,4-8H2,1-3H3
maybridge-0195-422822274
OpenBabel08311118392D 18 19 0 0 0 0 0 0 0 0999 V2000 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4945 -0.9706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6994 0.6691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3904 -0.2819 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 1.4394 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9013 -1.8841 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0823 -0.1615 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 7 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 8 1 0 0 0 0 8 10 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 M END
O=C(O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
[O][=C][Branch1][C][O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][S][Ring1][#C]
InChI=1S/C12H7F3O2S/c13-12(14,15)10-8(6-9(18-10)11(16)17)7-4-2-1-3-5-7/h1-6H,(H,16,17)
maybridge-0459-971652661
OpenBabel08311118382D 17 18 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 12 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 14 3 0 0 0 0 13 17 1 0 0 0 0 M END
N#Cc1cccc(OCCN2CCOCC2)c1
[N][#C][C][=C][C][=C][C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C]
InChI=1S/C13H16N2O2/c14-11-12-2-1-3-13(10-12)17-9-6-15-4-7-16-8-5-15/h1-3,10H,4-9H2
maybridge-0388-1046498725
OpenBabel08311118392D 14 15 0 0 0 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 11 12 1 0 0 0 0 M END
OCc1ccc(-c2ccncc2)cc1
[O][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N]
InChI=1S/C12H11NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-8,14H,9H2
maybridge-0289-570083015
OpenBabel08311118402D 18 19 0 0 0 0 0 0 0 0999 V2000 -3.5878 0.9230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0878 0.0570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 0.1910 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -2.8090 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 -2.7770 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -1.6750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 0.0570 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 18 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 5 7 1 0 0 0 0 5 16 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 M END
CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1C=O
[C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Ring1][O][C][=O]
InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)11-7(5-16)10-8(14)3-6(13)4-9(10)15-11/h3-5,15H,2H2,1H3
maybridge-0284-837708938
OpenBabel08311118452D 13 13 0 0 0 0 0 0 0 0999 V2000 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 M END
COC(=O)c1ccc(C(=O)O)nc1
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][=C][Ring1][=Branch2]
InChI=1S/C8H7NO4/c1-13-8(12)5-2-3-6(7(10)11)9-4-5/h2-4H,1H3,(H,10,11)
maybridge-0508-733180153
OpenBabel08311118432D 11 11 0 0 0 0 0 0 0 0999 V2000 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2321 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 2 0 0 0 0 4 6 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 M END
FC(F)(F)c1ccccc1S
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][S]
InChI=1S/C7H5F3S/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4,11H