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14756366.2020.1837124_1
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RDKit 2D
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Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2n[nH]cc2NC(=O)c2c(Cl)cccc2Cl)cc1
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InChI=1S/C25H20Cl2N6O3/c26-16-4-3-5-17(27)21(16)24(35)32-20-13-30-33-22(20)25(36)29-12-14-8-10-15(11-9-14)23(34)31-19-7-2-1-6-18(19)28/h1-11,13H,12,28H2,(H,29,36)(H,30,33)(H,31,34)(H,32,35)
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14756366.2020.1837124_2
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14756366.2020.1837124_2.mol
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O=C(Nc1cccc(OCC2CCCN2)n1)Nc1csc(-c2ccncc2)n1
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14756366.2020.1837124_3
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RDKit 2D
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O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)cccc1F
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14756366.2020.1837124_4
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14756366.2020.1837124_4.mol
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CCCCCCNC(=O)Nc1c(C#N)c2n(c1C(=O)Nc1ccccc1)CCC2
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acs.accounts.7b00050_1
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acs.accounts.7b00050_1.mol
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Cc1cc2[c]([Sn]([CH3])([CH3])[CH3])scc2s1
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acs.accounts.7b00050_2
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acs.accounts.7b00050_2.mol
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M SMT 3 C6H13
M SBV 3 10 0.0000 -0.7869
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 40 41
M SBL 4 1 12
M SMT 4 CN
M SBV 4 12 -0.1491 0.7870
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 2 42 43
M SBL 5 1 14
M SMT 5 CN
M SBV 5 14 -0.5964 -0.5475
M STY 1 6 SUP
M SLB 1 6 6
M SAL 6 6 44 45 46 47 48 49
M SBL 6 1 20
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M SBV 6 20 0.0000 -0.7869
M END
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CCCCCCc1cc2c(=C(C#N)C#N)s/c(=c3/s/c(=c4/sc(=C(C#N)C#N)c5cc(CCCCCC)sc45)c4c3C(=O)N(C)C4=O)c2s1
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[C][C][C][C][C][C][C][=C][C][C][=Branch1][Branch2][=C][Branch1][Ring1][C][#N][C][#N][S][/C][=Branch2][Branch1][=Branch1][=C][/S][/C][=Branch2][Ring1][#C][=C][/S][C][=Branch1][Branch2][=C][Branch1][Ring1][C][#N][C][#N][C][C][=C][Branch1][#Branch1][C][C][C][C][C][C][S][C][Ring2][Ring1][Ring1][=Ring1][O][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=Ring2][Ring2][Branch2][S][Ring2][Ring2][O]
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InChI=1S/C37H31N5O2S5/c1-4-6-8-10-12-22-14-24-28(20(16-38)17-39)47-34(30(24)45-22)32-26-27(37(44)42(3)36(26)43)33(49-32)35-31-25(29(48-35)21(18-40)19-41)15-23(46-31)13-11-9-7-5-2/h14-15H,4-13H2,1-3H3/b34-32+,35-33+
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acs.accounts.7b00050_3
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acs.accounts.7b00050_3.mol
ChemDraw10172222072D
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M SLB 1 1 1
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M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 8 45 46 47 48 49 50 51 52
M SBL 2 1 16
M SMT 2 ^C8H17
M SBV 2 16 0.7837 -0.2703
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 8 53 54 55 56 57 58 59 60
M SBL 3 1 24
M SMT 3 C8H17
M SBV 3 24 -0.7833 0.2703
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 8 61 62 63 64 65 66 67 68
M SBL 4 1 32
M SMT 4 C8H17
M SBV 4 32 0.0000 0.8103
M END
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CCCCCCCCc1cc2/c(=c3\s/c(=C4/C(=O)N(CCCCCCCC)c5ccccc54)c4sc(CCCCCCCC)cc34)s/c(=C3/C(=O)N(CCCCCCCC)c4ccccc43)c2s1
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[C][C][C][C][C][C][C][C][C][=C][C][/C][=Branch2][Branch1][=Branch1][=C][\S][/C][=Branch2][Ring1][N][=C][/C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][S][C][Branch1][=Branch2][C][C][C][C][C][C][C][C][=C][C][Ring2][Ring2][C][=Ring1][=N][S][/C][=Branch2][Ring1][N][=C][/C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][C][=Ring2][Branch1][=Branch2][S][Ring2][Branch1][N]
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InChI=1S/C60H78N2O2S4/c1-5-9-13-17-21-25-33-43-41-47-53(67-57(55(47)65-43)51-45-35-27-29-37-49(45)61(59(51)63)39-31-23-19-15-11-7-3)54-48-42-44(34-26-22-18-14-10-6-2)66-56(48)58(68-54)52-46-36-28-30-38-50(46)62(60(52)64)40-32-24-20-16-12-8-4/h27-30,35-38,41-42H,5-26,31-34,39-40H2,1-4H3/b54-53+,57-51+,58-52+
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acs.analchem.0c01918_1
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RDKit 2D
14 15 0 0 0 0 0 0 0 0999 V2000
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2.2561 -2.2815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13 14 2 0
14 3 1 0
14 8 1 0
M CHG 2 6 1 7 -1
M END
|
NNc1cc[n+]([O-])c2cc(Cl)ccc12
|
[N][N][C][=C][C][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][N][Ring1][#Branch1]
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InChI=1S/C9H8ClN3O/c10-6-1-2-7-8(12-11)3-4-13(14)9(7)5-6/h1-5,12H,11H2
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acs.analchem.0c01918_2
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acs.analchem.0c01918_2.mol
ChemDraw10252219412D
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12 1 1 0
12 6 1 0
M CHG 4 4 1 5 -1 14 1 15 -1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 13 14 15
M SBL 1 1 3
M SMT 1 ^N3
M SBV 1 3 0.0209 -0.8032
M END
|
[N-]=[N+]=Nc1cc[n+]([O-])c2cc(Cl)ccc12
|
[N-1][=N+1][=N][C][=C][C][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][N][Ring1][#Branch1]
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InChI=1S/C9H5ClN4O/c10-6-1-2-7-8(12-13-11)3-4-14(15)9(7)5-6/h1-5H
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|
acs.analchem.0c01918_3
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RDKit 2D
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13 2 1 0
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M CHG 2 1 -1 2 1
M END
|
[O-][n+]1ccc(Cl)c2ccc(Cl)cc21
|
[O-1][N+1][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N]
|
InChI=1S/C9H5Cl2NO/c10-6-1-2-7-8(11)3-4-12(13)9(7)5-6/h1-5H
|
|
acs.analchem.8b01879_1
|
acs.analchem.8b01879_1.mol
ChemDraw10172222072D
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M SBV 1 4 -0.2599 0.7470
M END
|
CC1(C)C(/C=C/C2=C3Oc4cc(O)ccc4C=C3CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
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[C][C][Branch1][C][C][C][Branch2][Ring1][#Branch2][/C][=C][/C][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][C][C][Ring1][#C][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][Ring1]
|
InChI=1S/C29H31NO5S/c1-29(2)24-10-3-4-11-25(24)30(16-5-6-17-36(32,33)34)27(29)15-13-20-8-7-9-22-18-21-12-14-23(31)19-26(21)35-28(20)22/h3-4,10-15,18-19H,5-9,16-17H2,1-2H3,(H,32,33,34)/p+1
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acs.analchem.8b01879_2
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acs.analchem.8b01879_2.mol
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41 42 1 0
42 43 2 0
43 44 1 0
44 45 2 0
45 40 1 0
45 5 1 0
M CHG 1 5 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 4 46 47 48 49
M SBL 1 1 4
M SMT 1 SO3H
M SBV 1 4 -0.5834 0.5834
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 4 50 51 52 53
M SBL 2 1 8
M SMT 2 CF3
M SBV 2 8 -0.4704 -0.7076
M END
|
CC1(C)C(/C=C/C2=C3Oc4cc(OC(=O)Oc5ccc(CCC(=O)C(F)(F)F)cc5)ccc4C=C3CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
|
[C][C][Branch1][C][C][C][Branch2][Branch1][O][/C][=C][/C][=C][O][C][=C][C][Branch2][Ring1][#C][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][C][C][C][Ring2][Ring1][S][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][Ring2]
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InChI=1S/C40H38F3NO8S/c1-39(2)32-10-3-4-11-33(32)44(22-5-6-23-53(47,48)49)35(39)20-16-27-8-7-9-29-24-28-15-19-31(25-34(28)52-37(27)29)51-38(46)50-30-17-12-26(13-18-30)14-21-36(45)40(41,42)43/h3-4,10-13,15-20,24-25H,5-9,14,21-23H2,1-2H3/p+1/b20-16+
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acs.analchem.8b01879_3
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acs.analchem.8b01879_3.mol
ChemDraw10172222092D
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M CHG 1 5 1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 4 47 48 49 50
M SBL 1 1 4
M SMT 1 SO3H
M SBV 1 4 -0.2201 0.7560
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 4 51 52 53 54
M SBL 2 1 8
M SMT 2 CF3
M SBV 2 8 -0.4399 -0.7560
M END
|
CC1(C)C(/C=C/C2=C3Oc4cc(OC(=O)Oc5ccc(CCC6(C(F)(F)F)OO6)cc5)ccc4C=C3CCC2)=[N+](CCCCS(=O)(=O)O)c2ccccc21
|
[C][C][Branch1][C][C][C][Branch2][Branch1][#C][/C][=C][/C][=C][O][C][=C][C][Branch2][Ring2][Ring1][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][O][Ring1][#Branch1][C][=C][Ring1][#C][=C][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][C][C][C][Ring2][Ring1][P][=N+1][Branch1][=N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Branch1][Branch1]
|
InChI=1S/C40H38F3NO9S/c1-38(2)32-10-3-4-11-33(32)44(22-5-6-23-54(46,47)48)35(38)19-15-27-8-7-9-29-24-28-14-18-31(25-34(28)51-36(27)29)50-37(45)49-30-16-12-26(13-17-30)20-21-39(52-53-39)40(41,42)43/h3-4,10-19,24-25H,5-9,20-23H2,1-2H3/p+1/b19-15+
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acs.chemrev.9b00145_1
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RDKit 2D
21 23 0 0 0 0 0 0 0 0999 V2000
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20 21 2 0
21 16 1 0
M END
|
O=C(Nc1ccccc1)c1cc2ccccc2oc1=O
|
[O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O]
|
InChI=1S/C16H11NO3/c18-15(17-12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)20-16(13)19/h1-10H,(H,17,18)
|
|
acs.chemrev.9b00145_2
|
acs.chemrev.9b00145_2.mol
ChemDraw10172222092D
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22 23 1 0
23 15 1 0
23 24 2 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 25 26
M SBL 1 1 2
M SMT 1 CN
M SBV 1 2 0.0000 -0.8323
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 5 27 28 29 30 31
M SBL 2 1 7
M SMT 2 ^NEt2
M SBV 2 7 0.7099 0.4311
M END
|
CCN(CC)c1ccc2cc(/C=C/C(C#N)C3C(=O)OC(C)(C)OC3=O)c(=O)oc2c1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][/C][=C][/C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][O][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2]
|
InChI=1S/C23H24N2O6/c1-5-25(6-2)17-10-9-14-11-15(20(26)29-18(14)12-17)7-8-16(13-24)19-21(27)30-23(3,4)31-22(19)28/h7-12,16,19H,5-6H2,1-4H3/b8-7+
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acs.chemrev.9b00145_3
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RDKit 2D
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29 9 1 0
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30 31 2 0
31 3 1 0
M END
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COc1ccc(C#Cc2ccc3cc(C(=O)NCc4ccccn4)c(=O)oc3c2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][#C][C][=C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][P][=C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N]
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acs.chemrev.9b00145_4
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acs.chemrev.9b00145_4.mol
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M CHG 1 12 1
M STY 1 1 SUP
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M SMT 1 ^NEt2
M SBV 1 5 0.7230 0.4174
M END
|
CCN(CC)c1ccc2cc(/C=C/c3cc[n+](Cc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)cc3)c(=O)oc2c1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch2][Ring2][=C][/C][=C][/C][=C][C][=N+1][Branch2][Ring1][S][C][C][=C][C][=C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=Branch2][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#C][=C][Ring2][Ring2][Ring1]
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InChI=1S/C33H38BN2O4/c1-7-36(8-2)29-16-13-26-21-27(31(37)38-30(26)22-29)12-9-24-17-19-35(20-18-24)23-25-10-14-28(15-11-25)34-39-32(3,4)33(5,6)40-34/h9-22H,7-8,23H2,1-6H3/q+1
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acs.chemrev.9b00145_5
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acs.chemrev.9b00145_5.mol
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M SLB 1 1 1
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M SBL 1 1 5
M SMT 1 ^NEt2
M SBV 1 5 0.7103 0.4074
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 5 57 58 59 60 61
M SBL 2 1 10
M SMT 2 ^NEt2
M SBV 2 10 0.3947 0.7243
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 5 62 63 64 65 66
M SBL 3 1 15
M SMT 3 NEt2
M SBV 3 15 -0.7894 0.0000
M END
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CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21c2cc(C#Cc3ccc(-c4cc5ccc(N(CC)CC)cc5oc4=O)cc3)ccc2C(=O)N1NC(=O)c1ccccc1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][O][C][Ring1][S][C][=C][C][Branch2][Ring2][#Branch1][C][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Branch1][Branch2][N][Branch1][Ring1][C][C][C][C][C][=C][Ring1][O][O][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
InChI=1S/C56H53N5O5/c1-7-58(8-2)42-26-25-41-33-46(55(64)66-50(41)34-42)39-23-20-37(21-24-39)18-19-38-22-29-45-49(32-38)56(61(54(45)63)57-53(62)40-16-14-13-15-17-40)47-30-27-43(59(9-3)10-4)35-51(47)65-52-36-44(28-31-48(52)56)60(11-5)12-6/h13-17,20-36H,7-12H2,1-6H3,(H,57,62)
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acs.chemrev.9b00145_6
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RDKit 2D
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M END
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O=C(NCc1ccccn1)c1cc2cc3c4c(c2oc1=O)CCCN4CCC3
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[O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=Branch1][=Branch2][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][C][C][N][Ring1][#Branch2][C][C][C][Ring1][=C]
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InChI=1S/C22H21N3O3/c26-21(24-13-16-6-1-2-8-23-16)18-12-15-11-14-5-3-9-25-10-4-7-17(19(14)25)20(15)28-22(18)27/h1-2,6,8,11-12H,3-5,7,9-10,13H2,(H,24,26)
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acs.chemrev.9b00145_7
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RDKit 2D
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M END
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C=CC(=O)Oc1ccc2c(c1)Oc1c(ccc3oc(=O)c(C(=O)OCC)cc13)C21OC(=O)c2ccccc21
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[C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=C][Branch2][Ring1][=Branch2][C][=C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][Ring1][S][=Ring1][N][C][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2]
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InChI=1S/C29H18O9/c1-3-24(30)35-15-9-10-20-23(13-15)36-25-17-14-18(26(31)34-4-2)27(32)37-22(17)12-11-21(25)29(20)19-8-6-5-7-16(19)28(33)38-29/h3,5-14H,1,4H2,2H3
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acs.chemrev.9b00145_8
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acs.chemrev.9b00145_8.mol
ChemDraw10252219422D
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18 19 1 0
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20 15 1 0
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21 22 1 0
22 13 1 0
22 23 2 0
M CHG 2 11 1 27 -1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 4 24 25 26 27
M SBL 1 1 4
M SMT 1 SO3-
M SBV 1 4 0.0000 -0.8250
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 5 28 29 30 31 32
M SBL 2 1 9
M SMT 2 ^NEt2
M SBV 2 9 0.7262 0.4028
M END
|
CCN(CC)c1ccc2cc(C(Cc3sc4ccccc4[n+]3C)S(=O)(=O)[O-])c(=O)oc2c1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][S][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Ring1][=Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=Branch1][C][=O][O][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O]
|
InChI=1S/C23H24N2O5S2/c1-4-25(5-2)16-11-10-15-12-17(23(26)30-19(15)13-16)21(32(27,28)29)14-22-24(3)18-8-6-7-9-20(18)31-22/h6-13,21H,4-5,14H2,1-3H3
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acs.chemrev.9b00145_9
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acs.chemrev.9b00145_9.mol
ChemDraw10252219422D
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1.0787 1.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-2.5318 0.9721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4938 0.1480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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14 15 1 0
13 15 1 0
13 17 1 0
1 13 1 0
1 2 2 0
2 3 1 0
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4 5 1 0
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6 7 1 0
6 8 1 0
8 9 2 0
8 10 1 0
10 11 1 0
11 4 1 0
11 12 2 0
12 1 1 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 5 13 14 15 16 17
M SBL 1 1 5
M SMT 1 ^NEt2
M SBV 1 5 0.6934 0.4441
M END
|
CCN(CC)c1ccc2cc(N)c(=O)oc2c1
|
[C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch1][C][N][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N]
|
InChI=1S/C13H16N2O2/c1-3-15(4-2)10-6-5-9-7-11(14)13(16)17-12(9)8-10/h5-8H,3-4,14H2,1-2H3
|
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acs.jafc.9b04085_1
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RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
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1.6318 -1.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.1095 -1.7090 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
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5.2935 -1.3251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3333 -0.6068 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0498 -0.4334 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4080 -1.0526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1642 -1.1269 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 -1.6099 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 10 1 0
M END
|
Sc1nnc(NCNc2nnc(S)s2)s1
|
[S][C][=N][N][=C][Branch1][=C][N][C][N][C][=N][N][=C][Branch1][C][S][S][Ring1][=Branch1][S][Ring1][=C]
|
InChI=1S/C5H6N6S4/c12-4-10-8-2(14-4)6-1-7-3-9-11-5(13)15-3/h1H2,(H,6,8)(H,7,9)(H,10,12)(H,11,13)
|
|
acs.jafc.9b04085_2
|
RDKit 2D
15 16 0 0 0 0 0 0 0 0999 V2000
3.2812 -1.4241 0.0000 Cu 0 0 0 0 0 2 0 0 0 0 0 0
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2.2326 -1.4480 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7104 -1.3642 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6913 -1.6993 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.0592 -1.7352 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5666 -1.4241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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5.1755 -0.6821 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4799 -1.1967 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0888 -1.2565 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1078 -1.6515 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
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1 9 1 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 15 1 0
15 10 1 0
M END
|
Nc1nnc([S][Cu][S]c2nnc(N)s2)s1
|
[N][C][=N][N][=C][Branch1][=C][SH0][Cu][SH0][C][=N][N][=C][Branch1][C][N][S][Ring1][=Branch1][S][Ring1][=C]
|
InChI=1S/2C2H3N3S2.Cu/c2*3-1-4-5-2(6)7-1;/h2*(H2,3,4)(H,5,6);/q;;+2/p-2
|
|
acs.jmedchem.0c01021_1
|
acs.jmedchem.0c01021_1.mol
ChemDraw10252219422D
56 62 0 0 0 0 0 0 0 0999 V2000
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51 1 1 0
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M CHG 2 52 1 54 -1
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 52 53 54
M SBL 1 1 3
M SMT 1 NO2
M SBV 1 3 -0.7701 -0.0991
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 55 56
M SBL 2 1 5
M SMT 2 OCH3
M SBV 2 5 -0.2566 0.7920
M END
|
COc1ccc2[nH]cc(CCNC(=O)C(CCC3(CCc4cn(CCCNc5ccc([N+](=O)[O-])c6nonc56)nn4)N=N3)C(=O)CCc3ccc(O)cc3)c2c1
|
[C][O][C][=C][C][=C][NH1][C][=C][Branch2][=Branch1][=N][C][C][N][C][=Branch1][C][=O][C][Branch2][Ring2][P][C][C][C][Branch2][Ring2][=Branch1][C][C][C][=C][N][Branch2][Ring1][=Branch2][C][C][C][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=N][O][N][=C][Ring1][N][Ring1][Branch1][N][=N][Ring2][Ring1][Branch1][N][=N][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][Ring2][Branch1][C][=C][Ring2][Branch1][=Branch1]
|
InChI=1S/C38H41N11O7/c1-55-28-8-9-31-30(21-28)25(22-41-31)15-19-40-37(52)29(34(51)12-5-24-3-6-27(50)7-4-24)14-17-38(45-46-38)16-13-26-23-48(47-42-26)20-2-18-39-32-10-11-33(49(53)54)36-35(32)43-56-44-36/h3-4,6-11,21-23,29,39,41,50H,2,5,12-20H2,1H3,(H,40,52)
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acs.jmedchem.0c01507_1
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acs.jmedchem.0c01507_1.mol
ChemDraw10252220112D
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0.7138 -0.1949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7138 -1.0345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4397 0.2100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
2 4 1 0
4 5 2 0
4 6 1 0
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A 1
R1
A 2
X
A 3
R2
A 6
Y
A 7
R4
A 8
R3
M END
|
CC(C)C(=O)C(C)C
|
[C][C][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][C]
|
InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
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|
acs.jmedchem.0c01507_2
|
acs.jmedchem.0c01507_2.mol
ChemDraw10252220122D
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A 1
R
A 6
X
A 10
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A 13
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A 17
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M END
|
CNC(=O)NCC12CC3(C)CC(C)(CC(C)(C3)C1)C2
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acs.jmedchem.0c01507_3
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acs.jmedchem.0c01507_3.mol
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CCC(Cc1ccc(C(=O)NCc2ccc(OC)cc2C(F)(F)F)cc1)C(=O)O
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[C][C][C][Branch2][Ring2][Branch2][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][O]
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acs.jmedchem.0c01507_4
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[C][N][C][=N][C][Branch1][C][C][=N][C][Branch2][Ring1][P][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][C][=N][Ring2][Ring1][=Branch2]
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acs.jmedchem.0c01507_5
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acs.jmedchem.0c01507_5.mol
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CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
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acs.jmedchem.0c01507_6
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acs.jmedchem.0c01507_6.mol
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acs.jmedchem.0c01507_7
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acs.jmedchem.0c01507_7.mol
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CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
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acs.jmedchem.0c01897_1
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4.1303 -1.4146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3759 -1.7355 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4561 -1.4383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2556 -1.1887 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7769 -0.8678 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4561 -0.8678 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9373 -0.6062 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
32 33 1 0
33 29 1 0
32 34 1 0
34 35 2 0
34 36 1 0
36 37 2 0
37 38 1 0
38 39 2 0
39 40 1 0
40 41 2 0
41 36 1 0
41 42 1 0
42 31 1 0
42 43 2 0
23 44 1 0
44 45 1 0
45 20 1 0
13 46 2 0
46 9 1 0
46 47 1 0
47 6 1 0
47 48 2 0
5 49 1 0
49 50 2 0
49 51 1 0
51 2 1 0
M END
|
O=C1CCC(N2C(=O)c3cccc(NCCCCCC4CCN(CCNC(=O)c5cc6c(o5)C(=O)c5ccccc5C6=O)CC4)c3C2=O)C(=O)N1
|
[O][=C][C][C][C][Branch2][=Branch1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][Ring1][N][C][C][C][C][C][C][C][C][N][Branch2][Ring1][P][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring2][=Branch1][C][Ring2][Ring2][#Branch2][=O][C][=Branch1][C][=O][N][Ring2][Branch1][C]
|
InChI=1S/C38H39N5O8/c44-30-13-12-28(35(47)41-30)43-37(49)25-10-6-11-27(31(25)38(43)50)39-16-5-1-2-7-22-14-18-42(19-15-22)20-17-40-36(48)29-21-26-32(45)23-8-3-4-9-24(23)33(46)34(26)51-29/h3-4,6,8-11,21-22,28,39H,1-2,5,7,12-20H2,(H,40,48)(H,41,44,47)
|
|
acs.jmedchem.0c02239_1
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RDKit 2D
38 43 0 0 1 0 0 0 0 0999 V2000
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1.2653 -1.4609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1429 -1.8824 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -1.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2653 -0.5759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
4 3 1 0
4 5 1 6
4 6 1 0
7 6 1 0
7 8 1 6
8 9 1 0
9 10 2 0
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12 8 2 0
7 13 1 0
13 14 1 0
13 15 2 0
4 15 1 0
16 15 1 0
16 2 1 0
16 17 1 1
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19 20 1 0
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18 24 1 0
24 25 1 1
24 26 1 0
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28 29 1 0
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30 31 1 1
30 32 1 0
32 33 2 0
32 34 1 0
35 34 1 0
35 2 1 0
35 36 1 1
35 37 1 0
37 24 1 0
37 30 1 0
37 38 1 6
M END
|
COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC(=O)[C@]3(C)CCC(=O)[C@@]1(C)[C@@H]23
|
[C][O][C][=Branch1][C][=O][C][C@H1][C@][Branch1][C][C][C][=C][Branch1][C][C][C@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][C][C@H1][Ring1][O][O][C@@H1][Ring1][#C][C@@H1][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][=Branch1][C][=O][C@@][Ring2][Ring1][O][Branch1][C][C][C@@H1][Ring1][=N][Ring1][=Branch2]
|
InChI=1S/C27H32O7/c1-13-15(14-7-9-32-12-14)10-16-20(13)27(4)17(11-19(29)31-5)26(3)18(28)6-8-25(2)22(26)21(23(27)33-16)34-24(25)30/h7,9,12,15-17,21-23H,6,8,10-11H2,1-5H3/t15-,16-,17-,21-,22+,23-,25-,26+,27-/m1/s1
|
|
acs.jmedchem.0c02261_1
|
RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
5.0066 -4.8685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 -4.8685 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2914 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 -4.4628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 -4.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0993 -3.2456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -2.8399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 -2.8399 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4106 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -1.6228 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7219 -1.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -2.0032 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9801 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5828 -2.1046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1854 -1.8764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9801 -1.3946 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4305 -1.2425 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5894 -0.8114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0397 -0.7100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1722 -0.2536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 -0.1775 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9404 -0.5071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -0.4057 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
2.8079 -0.9635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3576 -1.0650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8874 -2.0285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1258 -2.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -3.6513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5033 -4.0571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 16 1 0
21 22 1 0
22 14 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
27 29 1 0
29 30 2 0
30 24 1 0
12 31 1 0
31 32 1 0
32 9 1 0
6 33 1 0
33 34 2 0
34 3 1 0
M END
|
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][C][N][C][C][C][Branch2][Ring1][O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][S]
|
InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
|
|
acs.jmedchem.1c00242_1
|
RDKit 2D
31 35 0 0 1 0 0 0 0 0999 V2000
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0.7306 -2.8266 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
1.0959 -3.0321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4612 -2.8266 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8508 -2.2955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2648 -2.3983 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 -1.9872 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1431 -1.6445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4110 -1.3019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 -1.4390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 -1.2334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 -0.8051 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -0.5996 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 -0.1713 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9939 -0.0857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1887 -0.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6027 -0.5482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 -0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4566 -1.2505 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 -1.1649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9209 -0.7709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -1.4390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5312 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1659 -2.0728 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8006 -1.8672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 -2.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -2.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6073 -2.9807 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3653 -2.6210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9254 -2.4668 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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2 3 1 0
3 4 1 0
5 4 1 0
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7 6 1 0
7 8 1 0
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9 10 2 0
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11 12 2 0
12 13 1 0
14 13 1 1
14 15 1 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 17 1 0
14 22 1 0
12 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 8 1 0
26 11 1 0
7 27 1 0
28 27 1 1
28 5 1 0
28 29 1 0
2 30 2 0
2 31 2 0
M END
|
NS(=O)(=O)OCC1CC(n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@H]1O
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C][C][Branch2][Ring1][#C][N][C][=C][C][=C][Branch1][#C][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1][C][C@H1][Ring2][Ring1][Branch2][O]
|
InChI=1S/C21H25N5O4S/c22-31(28,29)30-11-14-9-15(10-19(14)27)26-8-7-17-20(23-12-24-21(17)26)25-18-6-5-13-3-1-2-4-16(13)18/h1-4,7-8,12,14-15,18-19,27H,5-6,9-11H2,(H2,22,28,29)(H,23,24,25)/t14?,15?,18-,19+/m0/s1
|
|
acs.jmedchem.1c00270_1
|
acs.jmedchem.1c00270_1.mol
ChemDraw10172222122D
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M END
|
CCc1cc2c(cc1N1CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
|
[C][C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][C][C][N][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Ring1][=C][=O][C][C][Ring2][Ring1][=N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][C][=Ring1][O][C][Ring2][Ring2][S][=O]
|
InChI=1S/C40H37N7O6/c1-4-22-17-25-26(40(2,3)36-34(35(25)50)23-9-8-21(19-41)16-28(23)43-36)18-30(22)45-12-14-46(15-13-45)32(49)20-42-27-7-5-6-24-33(27)39(53)47(38(24)52)29-10-11-31(48)44-37(29)51/h5-9,16-18,29,42-43H,4,10-15,20H2,1-3H3,(H,44,48,51)
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acs.jmedchem.1c01119_1
|
RDKit 2D
29 30 0 0 0 0 0 0 0 0999 V2000
1.6387 -1.9880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.4339 -1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.0953 -0.8072 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0925 -1.4458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9331 -1.7831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -2.0843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 -1.8193 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
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26 3 1 0
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27 28 1 0
27 29 2 0
M END
|
CCc1c(C(=O)Nc2cc(S(=O)(=O)N(CC)CC)ccc2O)[nH]c(C)c1C(C)=O
|
[C][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][=C][C][=C][Ring1][=C][O][NH1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][C][Branch1][C][C][=O]
|
InChI=1S/C20H27N3O5S/c1-6-15-18(13(5)24)12(4)21-19(15)20(26)22-16-11-14(9-10-17(16)25)29(27,28)23(7-2)8-3/h9-11,21,25H,6-8H2,1-5H3,(H,22,26)
|
|
acs.jmedchem.1c01206_1
|
RDKit 2D
55 62 0 0 0 0 0 0 0 0999 V2000
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0.5678 -0.4226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6692 -0.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.5881 -1.0468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.7098 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 -1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0342 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3384 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -0.9028 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6426 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.8048 -0.9028 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8048 -1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9468 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1090 -1.0852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2510 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2712 -1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5754 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.8796 -1.3541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8796 -1.1717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0418 -1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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3.1838 -1.7095 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5082 -1.7095 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -1.6134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6502 -1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8124 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9544 -1.4406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9544 -1.6230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8124 -1.7095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 -1.4406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 -1.3445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5551 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.9468 -0.8163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4804 -1.0852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3384 -1.1717 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8720 -1.0756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8314 -0.9124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.3853 -0.7395 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -0.8932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3042 -0.5762 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
5 4 1 0
5 6 1 0
6 7 1 0
7 8 2 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 1 0
14 15 1 0
15 16 1 0
16 17 1 0
17 18 1 0
18 19 2 0
18 20 1 0
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21 22 1 0
22 23 1 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 2 0
27 28 1 0
28 29 1 0
29 30 2 0
29 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
36 37 2 0
37 38 1 0
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39 40 1 0
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41 36 1 0
34 42 1 0
42 43 2 0
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44 45 2 0
45 24 1 0
23 46 1 0
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47 20 1 0
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13 50 2 0
50 9 1 0
50 51 1 0
51 6 1 0
51 52 2 0
5 53 1 0
53 54 2 0
53 55 1 0
55 2 1 0
M END
|
O=C1CCC(N2C(=O)c3cccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
|
[O][=C][C][C][C][Branch2][#Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Branch1][P][N][C][C][N][Branch2][Branch1][Branch1][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N][C][C][Ring2][Ring2][Ring2][=C][Ring2][Ring2][#Branch2][C][Ring2][Ring2][=C][=O][C][=Branch1][C][=O][N][Ring2][Branch1][=Branch1]
|
InChI=1S/C40H38N8O7/c49-33-14-13-32(36(51)44-33)48-38(53)30-7-4-8-31(34(30)39(48)54)46-19-21-47(22-20-46)37(52)25-15-17-45(18-16-25)28-11-9-27(10-12-28)43-35(50)26-23-41-40(42-24-26)55-29-5-2-1-3-6-29/h1-12,23-25,32H,13-22H2,(H,43,50)(H,44,49,51)
|
|
acs.jmedchem.1c01682_1
|
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
8.1028 -2.0069 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5270 -1.6571 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9512 -1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3753 -1.6571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7584 -1.9885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7584 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1825 -3.0012 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6067 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5656 -1.9885 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9075 -1.8412 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 -2.4304 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8792 -2.5040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5913 -3.1116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9332 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 -2.6329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8098 -2.0253 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4396 -1.4730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 -1.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3702 -0.9942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 -0.3682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3162 -0.3130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7275 -0.8470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5090 -1.9517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7558 -1.3257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9897 -2.9275 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3753 -3.0012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9512 -2.6697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
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20 21 1 0
21 22 2 0
22 17 1 0
16 23 2 0
23 12 1 0
23 24 1 0
11 25 1 0
25 8 1 0
6 26 1 0
26 27 2 0
27 3 1 0
M END
|
COc1ccc(Nc2nnc(-c3cccc(-c4ccccc4)c3C)o2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring1][S][N][C][=N][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][C][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2]
|
InChI=1S/C22H19N3O2/c1-15-19(16-7-4-3-5-8-16)9-6-10-20(15)21-24-25-22(27-21)23-17-11-13-18(26-2)14-12-17/h3-14H,1-2H3,(H,23,25)
|
|
acs.jmedchem.1c01682_2
|
RDKit 2D
27 30 0 0 0 0 0 0 0 0999 V2000
10.9474 -1.1731 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2175 -0.7495 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5439 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8140 -0.7495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1404 -1.1568 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0842 -1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4105 -2.3625 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7368 -1.9552 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6246 -1.1568 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8386 -0.9776 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4456 -1.6782 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6035 -1.7597 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2667 -2.5092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4807 -2.5906 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0316 -1.9226 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1895 -2.0041 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7404 -1.3360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 -1.4338 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5614 -2.1670 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 -2.8350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8526 -2.7536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3684 -1.1894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8632 -0.5051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1544 -1.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9509 -2.2811 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8140 -2.3788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5439 -1.9715 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
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13 14 1 0
14 15 2 0
15 16 1 0
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19 20 1 0
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21 16 1 0
15 22 1 0
22 23 1 0
22 24 2 0
24 12 1 0
11 25 1 0
25 8 1 0
6 26 1 0
26 27 2 0
27 3 1 0
M END
|
COc1ccc(Nc2nnc(-c3ccc(-c4ccccc4)c(C)c3)o2)cc1
|
[C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][=N][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2]
|
InChI=1S/C22H19N3O2/c1-15-14-17(8-13-20(15)16-6-4-3-5-7-16)21-24-25-22(27-21)23-18-9-11-19(26-2)12-10-18/h3-14H,1-2H3,(H,23,25)
|
|
acs.jmedchem.1c01714_1
|
acs.jmedchem.1c01714_1.mol
ChemDraw10252220132D
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17 18 1 0
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21 22 2 0
22 7 1 0
22 11 1 0
5 23 1 0
23 24 2 0
24 2 1 0
A 1
Ar
A 14
X
A 18
X
M END
|
CCCc1cc2ncnc(Nc3ccc(C)cc3)c2cc1CCC
|
[C][C][C][C][=C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][C][C][C]
|
InChI=1S/C21H25N3/c1-4-6-16-12-19-20(13-17(16)7-5-2)22-14-23-21(19)24-18-10-8-15(3)9-11-18/h8-14H,4-7H2,1-3H3,(H,22,23,24)
|
|
acs.jmedchem.1c01714_2
|
acs.jmedchem.1c01714_2.mol
ChemDraw10252219452D
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-5.0311 -1.8130 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8605 -3.1960 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 -2.9344 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 -3.3455 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 -2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3901 -2.1120 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 -1.7008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6620 -0.8410 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3901 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 0.3924 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0521 0.8036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 0.3550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 -0.4300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 -0.6916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0382 -0.0187 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5747 0.6166 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8395 1.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6339 1.5886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1634 0.9905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 1.1401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2225 1.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6931 2.5603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8916 3.3455 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.8986 2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0521 -0.8784 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0662 -2.1120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 2 0
5 7 1 0
7 8 1 0
9 8 1 1
9 10 1 0
10 11 1 0
11 12 1 0
12 13 1 0
13 14 1 0
9 14 1 0
3 15 2 0
15 16 1 0
16 17 1 0
17 18 2 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 25 1 0
29 30 1 0
30 31 1 0
31 32 2 0
32 33 1 0
33 34 2 0
34 35 1 0
35 36 1 0
35 37 2 0
37 31 1 0
26 38 2 0
38 22 1 0
20 39 1 0
39 2 2 0
39 16 1 0
M END
|
Cc1c(NC(=O)OC[C@@H]2COCCN2)cn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12
|
[C][C][C][Branch1][S][N][C][=Branch1][C][=O][O][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][=C][N][N][=C][N][=C][Branch2][Ring1][=C][N][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][P][C][=Ring2][Ring2][=Branch1][Ring2][Ring1][Branch2]
|
InChI=1S/C27H27FN8O3/c1-17-23(34-27(37)39-15-22-14-38-8-7-29-22)13-36-25(17)26(30-16-32-36)33-21-5-6-24-19(10-21)11-31-35(24)12-18-3-2-4-20(28)9-18/h2-6,9-11,13,16,22,29H,7-8,12,14-15H2,1H3,(H,34,37)(H,30,32,33)/t22-/m0/s1
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acs.jmedchem.1c01714_3
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RDKit 2D
34 38 0 0 0 0 0 0 0 0999 V2000
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0.9952 -1.7550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1340 -1.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.9378 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3589 -0.9335 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7416 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7799 -1.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1627 -1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 -1.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5455 -1.1575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9282 -0.8588 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
6.7368 -0.4481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 -0.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1627 -0.9335 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 -1.6056 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 -1.8296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9856 -3.2485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4880 -3.1365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2967 -2.7445 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 0
2 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 9 1 0
14 15 1 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 20 1 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 1 0
26 27 1 0
27 28 2 0
28 29 1 0
29 21 1 0
29 25 2 0
19 30 1 0
30 31 2 0
31 16 1 0
10 32 1 0
32 33 1 0
33 34 1 0
34 7 1 0
M END
|
O=C(NCCO)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc4sccc34)cc2)NCC1
|
[O][=C][Branch1][Branch1][N][C][C][O][C][=C][C][=C][Branch2][Ring1][S][N][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][S][N][C][C][Ring2][Ring1][N]
|
InChI=1S/C25H23N5O3S/c31-12-11-27-25(32)16-8-10-26-23-20(14-16)24(29-15-28-23)30-17-4-6-18(7-5-17)33-21-2-1-3-22-19(21)9-13-34-22/h1-7,9,13-15,31H,8,10-12H2,(H,27,32)(H2,26,28,29,30)
|
|
acs.jmedchem.1c01714_4
|
RDKit 2D
29 31 0 0 0 0 0 0 0 0999 V2000
3.7500 -2.6246 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -2.8265 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -2.6246 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -2.8265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -2.6078 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3000 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9500 -2.0021 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -0.9590 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5000 -1.9853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8500 -2.6246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6750 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0250 -2.2040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -2.0021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7750 -2.2040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -1.5647 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 -1.5815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -1.3628 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5000 -0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8500 -0.7403 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 -0.7403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1250 -0.3197 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7500 -0.9422 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 7 1 0
7 8 1 0
8 9 1 0
9 10 2 0
10 11 1 0
11 12 1 0
11 13 2 0
13 14 1 0
14 15 2 0
15 9 1 0
15 16 1 0
6 17 1 0
17 18 2 0
18 3 1 0
18 19 1 0
19 20 2 0
19 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 27 1 0
27 28 1 0
27 29 2 0
29 22 1 0
M END
|
O=C(Nc1ccc(F)c(Cl)c1)c1cc(NCc2cc(O)ccc2O)ccc1O
|
[O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=C][C][Branch1][#C][N][C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][=C][C][=C][Ring1][S][O]
|
InChI=1S/C20H16ClFN2O4/c21-16-9-13(1-4-17(16)22)24-20(28)15-8-12(2-5-19(15)27)23-10-11-7-14(25)3-6-18(11)26/h1-9,23,25-27H,10H2,(H,24,28)
|
|
acs.jmedchem.1c01714_5
|
RDKit 2D
38 41 0 0 0 0 0 0 0 0999 V2000
2.8947 -2.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.8779 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -1.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -0.5759 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 -0.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -0.3255 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.3158 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7632 -1.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 -0.3255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -0.5759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 -1.1017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 -1.3521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 -1.8779 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
4.6579 -2.3787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1053 -2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0789 -2.1283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8684 -1.3521 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1053 -1.8779 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -2.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2105 -1.8529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6579 -2.6541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -2.6291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -2.9045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.5526 -3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5526 -4.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 -4.4319 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -4.1815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4211 -3.6808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0
2 3 2 0
3 4 1 0
4 5 1 0
5 6 1 0
6 7 2 0
7 8 1 0
8 9 2 0
9 10 1 0
9 11 1 0
11 12 1 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 13 1 0
18 19 1 0
19 20 1 0
20 21 1 0
20 22 1 0
19 23 2 0
19 24 2 0
11 25 2 0
25 6 1 0
4 26 2 0
26 27 1 0
27 28 1 0
28 29 1 0
28 30 1 0
26 31 1 0
31 32 2 0
32 2 1 0
32 33 1 0
33 34 1 0
34 35 1 0
35 36 1 0
36 37 1 0
37 38 1 0
38 33 1 0
M END
|
Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
|
[C][C][=C][C][Branch2][Ring2][=Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring2][Ring1][Ring2][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#C][C][C][C][N][C][C][Ring1][=Branch1]
|
InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)
|
|
acs.jmedchem.1c01714_6
|
acs.jmedchem.1c01714_6.mol
ChemDraw10252219452D
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28 1 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 33 1 0
33 34 1 0
33 35 1 0
35 36 1 0
36 30 1 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 4 37 38 39 40
M SBL 1 1 4
M SMT 1 ^CF3
M SBV 1 4 0.7114 0.4139
M END
|
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1
|
[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2]
|
InChI=1S/C29H29F3N6O2/c1-18-3-4-20(14-25(18)36-28(40)22-13-19-7-8-33-26(19)34-16-22)27(39)35-23-6-5-21(24(15-23)29(30,31)32)17-38-11-9-37(2)10-12-38/h3-8,13-16H,9-12,17H2,1-2H3,(H,33,34)(H,35,39)(H,36,40)
|
|
acs.jmedchem.1c01714_7
|
acs.jmedchem.1c01714_7.mol
ChemDraw10252219452D
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23 1 1 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 24 25
M SBL 1 1 2
M SMT 1 OCH3
M SBV 1 2 -0.3951 0.7242
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 26 27
M SBL 2 1 4
M SMT 2 ^OCH3
M SBV 2 4 0.3951 0.7242
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 28 29
M SBL 3 1 6
M SMT 3 OCH3
M SBV 3 6 -0.7901 0.0000
M END
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COc1cc(C(=O)n2nc(Nc3ccc(C)cc3)nc2N)cc(OC)c1OC
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[C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][N][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C]
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InChI=1S/C19H21N5O4/c1-11-5-7-13(8-6-11)21-19-22-18(20)24(23-19)17(25)12-9-14(26-2)16(28-4)15(10-12)27-3/h5-10H,1-4H3,(H3,20,21,22,23)
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acs.jmedchem.1c01714_8
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RDKit 2D
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M END
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C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
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[C][#C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][=N][C][=C][C][Branch1][=Branch1][O][C][C][O][C][=C][Branch1][=Branch1][O][C][C][O][C][C][=C][Ring2][Ring1][Ring2][Ring1][S][=C][Ring2][Ring1][O]
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InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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acs.jmedchem.1c01714_9
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acs.jmedchem.1c01714_9.mol
ChemDraw10172222142D
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M END
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O=C(Nc1ccccc1C(=O)N/N=C/c1ccc(O)cc1O)c1ccco1
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[O][=C][Branch2][Ring1][=N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][/N][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][=C][O][Ring1][Branch1]
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InChI=1S/C19H15N3O5/c23-13-8-7-12(16(24)10-13)11-20-22-18(25)14-4-1-2-5-15(14)21-19(26)17-6-3-9-27-17/h1-11,23-24H,(H,21,26)(H,22,25)/b20-11+
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acs.jmedchem.2c00185_1
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M END
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acs.jmedchem.2c00185_2
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Cc1c(C)c2c(=O)[nH]c(SCc3nc(-c4ccc(F)c(Cl)c4)no3)nc2[nH]c1=O
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[C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#Branch2][S][C][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][O][Ring1][=N][=N][C][=Ring2][Ring1][=Branch1][NH1][C][Ring2][Ring1][O][=O]
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C[C@H]1C(=O)NC(=O)c2[nH]c(CSc3nc4cc(Cl)ccc4[nH]3)nc21
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[C][C@H1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][NH1][C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=N][C][=Ring1][P][Ring2][Ring1][#Branch1]
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CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCCC3CCO)nc12
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[C][C][C][C][=N][N][C][Branch1][=C][N][C][C][=C][C][=C][N+1][Branch1][C][O-1][=C][Ring1][#Branch1][=C][C][Branch1][N][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][=N][C][=Ring2][Ring1][O][Ring2][Ring1][Branch2]
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acs.jmedchem.5b01461_1
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acs.jmedchem.5b01461_1.mol
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CCOC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C
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acs.jmedchem.5b01461_2
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acs.jmedchem.5b01461_2.mol
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acs.jmedchem.5b01461_3
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acs.jmedchem.5b01461_4
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acs.jmedchem.5b01874_1
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acs.jmedchem.5b01874_1.mol
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acs.jmedchem.5b01874_2
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acs.jmedchem.5b01874_3
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acs.jmedchem.5b01874_3.mol
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acs.jmedchem.5b01874_4
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acs.jmedchem.5b01874_4.mol
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acs.jmedchem.5b01874_5
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acs.jmedchem.5b01874_6
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1.4504 0.4359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.3152 1.2766 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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1 35 1 0
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2 3 1 0
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5 6 2 0
5 7 1 0
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11 12 1 0
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14 15 1 0
15 16 1 0
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17 18 1 0
18 19 2 0
19 20 1 0
20 21 2 0
20 22 1 0
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19 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 18 1 0
14 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 28 1 0
10 31 1 0
31 32 1 0
32 7 1 0
4 33 1 0
33 34 2 0
34 1 1 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 35 36
M SBL 1 1 2
M SMT 1 OMe
M SBV 1 2 -0.7003 0.4359
M END
|
COc1ccc(C(=O)C2CCN(CC(=O)N(Cc3nc4c(c(=O)[nH]3)COCC4)CC3CC3)CC2)cc1
|
[C][O][C][=C][C][=C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][O][C][C][Ring1][=Branch2][C][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring2][C]
|
InChI=1S/C27H34N4O5/c1-35-21-6-4-19(5-7-21)26(33)20-8-11-30(12-9-20)16-25(32)31(14-18-2-3-18)15-24-28-23-10-13-36-17-22(23)27(34)29-24/h4-7,18,20H,2-3,8-17H2,1H3,(H,28,29,34)
|
|
acs.jmedchem.5b01874_7
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acs.jmedchem.5b01874_7.mol
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5.5747 -0.3538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4639 -0.3538 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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-4.4120 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-5.6431 1.9105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11 12 2 0
12 13 1 0
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14 15 1 0
15 16 2 0
16 17 1 0
17 18 2 0
18 19 1 0
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20 21 1 0
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24 17 1 0
16 25 1 0
25 13 1 0
10 26 1 0
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26 27 1 0
27 28 2 0
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31 32 2 0
32 27 1 0
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34 35 2 0
35 3 1 0
2 36 2 0
2 37 2 0
M END
|
CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
|
[C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][N][C][=N][N][=C][Branch2][Ring1][Branch2][/C][=C][/C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][O][Ring1][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring2][Ring1][P]
|
InChI=1S/C25H16ClN7O3S/c1-37(34,35)18-10-11-20(28-15-18)24-31-29-22(33(24)21-5-3-2-4-19(21)26)12-13-23-30-32-25(36-23)17-8-6-16(14-27)7-9-17/h2-13,15H,1H3/b13-12+
|
|
acs.jmedchem.5b01874_8
|
acs.jmedchem.5b01874_8.mol
ChemDraw10252219502D
33 36 0 0 0 0 0 0 0 0999 V2000
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5.5984 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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4.1911 2.0182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2523 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5180 0.8103 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7839 2.0477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3766 1.2228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7037 -0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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-3.5794 -2.4602 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.3766 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1109 -0.0147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 -0.0147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6398 -0.4272 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32 33 1 0
1 32 1 0
1 2 2 0
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3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
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8 9 2 0
8 10 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
14 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
24 25 1 0
25 26 2 0
26 21 1 0
26 27 1 0
27 28 2 0
27 29 1 0
29 19 1 0
13 30 1 0
30 31 2 0
31 10 1 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 2 32 33
M SBL 1 1 2
M SMT 1 OMe
M SBV 1 2 0.0000 0.8250
M END
|
COc1ccccc1NC(=O)c1ccc(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)cc1
|
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][Ring2][Ring1][=Branch1]
|
InChI=1S/C25H22N4O4/c1-33-21-9-5-4-8-20(21)28-24(31)16-10-12-17(13-11-16)26-23(30)15-14-22-27-19-7-3-2-6-18(19)25(32)29-22/h2-13H,14-15H2,1H3,(H,26,30)(H,28,31)(H,27,29,32)
|
|
acs.jmedchem.6b01597_1
|
acs.jmedchem.6b01597_1.mol
ChemDraw10252219522D
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0.1626 1.3075 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 0.8818 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 0.0609 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5564 -0.3649 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 0.0305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2997 0.8514 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 1.2468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0429 2.0679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7398 0.8210 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6028 1.2771 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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1 26 1 0
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12 4 1 0
2 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 18 1 0
18 19 2 0
19 13 1 0
19 20 1 0
20 1 1 0
20 21 1 0
21 22 1 0
22 23 2 0
23 24 1 0
24 25 1 0
25 21 2 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 1 26
M SBL 1 1 1
M SMT 1 Me
M SBV 1 1 -0.5574 0.5475
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 1 27
M SBL 2 1 2
M SMT 2 ^Me
M SBV 2 2 0.7433 0.3951
M END
|
Cc1c(Sc2cccc(C(=O)O)n2)c2ccc(Cl)cc2n1-c1cnn(C)c1
|
[C][C][=C][Branch1][P][S][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1]
|
InChI=1S/C19H15ClN4O2S/c1-11-18(27-17-5-3-4-15(22-17)19(25)26)14-7-6-12(20)8-16(14)24(11)13-9-21-23(2)10-13/h3-10H,1-2H3,(H,25,26)
|
|
acs.jmedchem.8b01133_1
|
acs.jmedchem.8b01133_1.mol
ChemDraw10262210422D
42 45 0 0 0 0 0 0 0 0999 V2000
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14 15 1 0
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28 29 2 0
29 30 1 0
30 31 2 0
31 26 1 0
24 32 2 0
M STY 1 1 SUP
M SLB 1 1 1
M SAL 1 3 33 34 35
M SBL 1 1 3
M SMT 1 ^COOH
M SBV 1 3 0.7181 -0.4061
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 3 36 37 38
M SBL 2 1 6
M SMT 2 ^COOH
M SBV 2 6 0.7181 0.4064
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 2 39 40
M SBL 3 1 8
M SMT 3 OCH3
M SBV 3 8 -0.7181 -0.4064
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 2 41 42
M SBL 4 1 10
M SMT 4 OCH3
M SBV 4 10 -0.7181 0.4063
M END
|
COc1ccc(S(=O)(=O)N(CC(=O)O)c2ccc(N(CC(=O)O)S(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1
|
[C][O][C][=C][C][=C][Branch2][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][=N][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring2][Branch2]
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InChI=1S/C28H26N2O10S2/c1-39-19-7-11-21(12-8-19)41(35,36)29(17-27(31)32)25-15-16-26(24-6-4-3-5-23(24)25)30(18-28(33)34)42(37,38)22-13-9-20(40-2)10-14-22/h3-16H,17-18H2,1-2H3,(H,31,32)(H,33,34)
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acs.jmedchem.8b01531_1
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acs.jmedchem.8b01531_1.mol
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Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
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[C][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][C][#C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1]
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InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
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acs.jmedchem.8b01531_2
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acs.jmedchem.8b01531_2.mol
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M END
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C[C@@H](Oc1ccc2[nH]nc(/C=C/c3cnn(CCO)c3)c2c1)c1c(Cl)cncc1Cl
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[C][C@@H1][Branch2][Ring1][S][O][C][=C][C][=C][NH1][N][=C][Branch1][#C][/C][=C][/C][C][=N][N][Branch1][Ring2][C][C][O][C][=Ring1][Branch2][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][Branch1][C][Cl][C][=N][C][=C][Ring1][#Branch1][Cl]
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InChI=1S/C21H19Cl2N5O2/c1-13(21-17(22)10-24-11-18(21)23)30-15-3-5-20-16(8-15)19(26-27-20)4-2-14-9-25-28(12-14)6-7-29/h2-5,8-13,29H,6-7H2,1H3,(H,26,27)/b4-2+/t13-/m1/s1
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acs.jmedchem.8b01531_3
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RDKit 2D
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COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
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[C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][=Branch1][N][Branch1][=Branch2][C][C][N][C][Branch1][C][C][C][C][=C][C][=C][N][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][C][Ring1][N][=C][Ring1][S][=C][Ring2][Ring1][#C]
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InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
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acs.jmedchem.9b00003_1
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acs.jmedchem.9b00003_1.mol
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C#CCSc1nc(Sc2nnnn2C)c(C#N)c(-c2ccc3oc(=O)ccc3c2)n1
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[C][#C][C][S][C][=N][C][Branch1][#Branch2][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][C][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][=N][Ring2][Ring1][#Branch2]
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acs.jmedchem.9b00003_2
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acs.jmedchem.9b00003_2.mol
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C#CCSc1nc(Sc2nccs2)c(C#N)c(-c2ccc(C)cc2)n1
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[C][#C][C][S][C][=N][C][Branch1][=Branch2][S][C][=N][C][=C][S][Ring1][Branch1][=C][Branch1][Ring1][C][#N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1]
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acs.jmedchem.9b00293_1
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RDKit 2D
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19 21 2 0
21 22 1 0
22 23 2 0
23 17 1 0
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16 25 2 0
16 26 2 0
M END
|
N=C(NCCc1c[nH]c2ccccc12)NS(=O)(=O)c1cc(F)ccc1F
|
[N][=C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F]
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InChI=1S/C17H16F2N4O2S/c18-12-5-6-14(19)16(9-12)26(24,25)23-17(20)21-8-7-11-10-22-15-4-2-1-3-13(11)15/h1-6,9-10,22H,7-8H2,(H3,20,21,23)
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acs.jmedchem.9b01264_1
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M END
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Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)CCCCCCC(=O)N[C@H](C(=O)N3C[C@@H](O)C[C@H]3C(=O)NCc3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)n1
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[C][C][=N][C][Branch2][Ring1][=N][N][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Cl][S][Ring1][S][=C][C][Branch2][=Branch1][=C][N][C][C][N][Branch2][=Branch1][C][C][=Branch1][C][=O][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][C][C][=C][Ring1][N][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring2][=C][=N][Ring2][=Branch1][Branch1]
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InChI=1S/C50H62ClN11O6S2/c1-30-12-11-13-36(51)43(30)59-47(67)38-27-53-49(70-38)57-39-25-40(56-32(3)55-39)60-20-22-61(23-21-60)42(65)15-10-8-7-9-14-41(64)58-45(50(4,5)6)48(68)62-28-35(63)24-37(62)46(66)52-26-33-16-18-34(19-17-33)44-31(2)54-29-69-44/h11-13,16-19,25,27,29,35,37,45,63H,7-10,14-15,20-24,26,28H2,1-6H3,(H,52,66)(H,58,64)(H,59,67)(H,53,55,56,57)/t35-,37-,45+/m0/s1
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acs.orglett.0c01672_1
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acs.orglett.0c01672_1.mol
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M SBV 2 2 -0.0317 -0.8244
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M SLB 1 3 3
M SAL 3 1 24
M SBL 3 1 3
M SMT 3 ^Me
M SBV 3 3 0.5388 0.5996
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M SLB 1 4 4
M SAL 4 1 25
M SBL 4 1 4
M SMT 4 ^Me
M SBV 4 4 0.2219 -0.7745
M STY 1 5 SUP
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M SAL 5 1 26
M SBL 5 1 5
M SMT 5 Me
M SBV 5 5 -0.3803 0.7244
M END
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CC(C)=C[C@H]1O[C@@](C)(CBr)[C@@H]2[C@@H](O)[C@]3(O)[C@@H](C)CC[C@H]3[C@H](C)[C@@]21O
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[C][C][Branch1][C][C][=C][C@H1][O][C@@][Branch1][C][C][Branch1][Ring1][C][Br][C@@H1][C@@H1][Branch1][C][O][C@][Branch1][C][O][C@@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C@H1][Branch1][C][C][C@@][Ring1][=N][Ring2][Ring1][Ring1][O]
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InChI=1S/C19H31BrO4/c1-10(2)8-14-19(23)12(4)13-7-6-11(3)18(13,22)16(21)15(19)17(5,9-20)24-14/h8,11-16,21-23H,6-7,9H2,1-5H3/t11-,12-,13-,14+,15-,16+,17-,18-,19-/m0/s1
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acs.orglett.0c02170_1
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acs.orglett.0c02170_1.mol
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|
CC(C)=CCC/C(C)=C/C[C@@]12C[C@@]3(CC/C=C(\C)CCCC(C)(C)[C@@H]4O[C@H]43)OC1=C(C(=O)c1ccccc1)C(=O)C(CC=C(C)C)(CC=C(C)C)C2=O
|
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acs.orglett.0c02763_1
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acs.orglett.0c02763_1.mol
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M SBV 1 7 -0.9915 -0.2142
M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 33 34
M SBL 2 1 9
M SMT 2 OM^e
M SBV 2 9 0.6760 -0.2753
M STY 1 3 SUP
M SLB 1 3 3
M SAL 3 5 35 36 37 38 39
M SBL 3 1 14
M SMT 3 ^CO2Et
M SBV 3 14 0.9464 0.4590
M END
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CCOC(=O)C1=C(O)C2C(c3ccc(Cl)c(Cl)c3)C(C(=O)C2(O)c2ccccc2)C1c1ccc(OC)cc1
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[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
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InChI=1S/C30H26Cl2O6/c1-3-38-29(35)25-22(16-9-12-19(37-2)13-10-16)24-23(17-11-14-20(31)21(32)15-17)26(27(25)33)30(36,28(24)34)18-7-5-4-6-8-18/h4-15,22-24,26,33,36H,3H2,1-2H3
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acs.orglett.0c02763_2
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acs.orglett.0c02763_2.mol
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M STY 1 2 SUP
M SLB 1 2 2
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M SBL 2 1 12
M SMT 2 ^CO2Et
M SBV 2 12 0.8568 0.4037
M STY 1 3 SUP
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M SAL 3 6 25 26 27 28 29 30
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M SMT 3 Ph
M SBV 3 19 -0.6030 -0.5769
M STY 1 4 SUP
M SLB 1 4 4
M SAL 4 1 31
M SBL 4 1 20
M SMT 4 Me
M SBV 4 20 -0.7299 0.3846
M END
|
CCOC(=O)C1=C(O)C2C(c3ccccc3)C(C(=O)C2(O)CC)C1c1ccccc1
|
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][C][Ring1][N][Branch1][C][O][C][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1]
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InChI=1S/C25H26O5/c1-3-25(29)21-18(16-13-9-6-10-14-16)19(23(25)27)17(15-11-7-5-8-12-15)20(22(21)26)24(28)30-4-2/h5-14,17-19,21,26,29H,3-4H2,1-2H3
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acs.orglett.0c02763_3
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acs.orglett.0c02763_3.mol
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M STY 1 2 SUP
M SLB 1 2 2
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M STY 1 3 SUP
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M STY 1 4 SUP
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M SAL 4 6 31 32 33 34 35 36
M SBL 4 1 20
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M END
|
CCOC(=O)C1=C(O)C2C(c3ccccc3)C(C(=O)C2(O)c2ccccc2)C1c1ccc(C)cc1
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[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Ring1][N][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1]
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InChI=1S/C30H28O5/c1-3-35-29(33)25-22(20-16-14-18(2)15-17-20)24-23(19-10-6-4-7-11-19)26(27(25)31)30(34,28(24)32)21-12-8-5-9-13-21/h4-17,22-24,26,31,34H,3H2,1-2H3
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acs.orglett.0c03226_1
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acs.orglett.0c03226_1.mol
ChemDraw10252219532D
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M SMT 1 ^Ph
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M STY 1 2 SUP
M SLB 1 2 2
M SAL 2 2 21 22
M SBL 2 1 9
M SMT 2 CN
M SBV 2 9 -0.7754 0.2369
M STY 1 3 SUP
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M SBL 3 1 11
M SMT 3 ^CN
M SBV 3 11 0.5306 -0.6318
M STY 1 4 SUP
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M SMT 4 Me
M SBV 4 12 -0.1225 0.7898
M STY 1 5 SUP
M SLB 1 5 5
M SAL 5 4 26 27 28 29
M SBL 5 1 16
M SMT 5 ^CO2Me
M SBV 5 16 0.7754 -0.1382
M END
|
C=CC[C@](CC#N)(C(=O)[C@](C)(C#N)c1cccc(C(=O)OC)c1)c1ccccc1
|
[C][=C][C][C@][Branch1][Ring2][C][C][#N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1]
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acs.orglett.0c03623_1
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acs.orglett.0c03623_1.mol
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acs.orglett.2c01438_1
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acs.orglett.2c01438_1.mol
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acs.orglett.2c01438_2
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acs.orglett.2c01438_2.mol
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C[C@@H]1NC(C)(C)[C@H](C)[C@H]1C(=O)c1nccn1C
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acs.orglett.2c01438_3
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acs.orglett.2c01438_3.mol
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COc1ccc(/C=C/[C@@H]2[C@@H](C(=O)c3nccn3C)[C@](C(=O)OC(C)C)(c3ccccc3)N[C@H]2c2ccccc2)cc1
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acs.orglett.2c01438_4
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acs.orglett.2c01438_4.mol
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CC(C)OC(=O)[C@@]1(c2ccccc2)N[C@@H](c2ccccc2)[C@H](/C=C/c2ccccc2[N+](=O)[O-])[C@H]1C(=O)c1nccn1C
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acs.orglett.2c01438_5
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acs.orglett.2c01438_5.mol
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acs.orglett.2c01438_6
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acs.orglett.2c01438_7
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acs.orglett.2c01438_7.mol
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COc1cccc2c1[C@@H]1CO[C@@H]3C4CC(C(=O)O)C([C@H](C2)N31)N4C
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[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][O][C@@H1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][N][C@H1][Branch1][Ring2][C][Ring1][#C][N][Ring1][O][Ring1][=C][N][Ring1][O][C]
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acs.orglett.2c01438_8
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acs.orglett.2c01438_8.mol
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CN1C2CC[C@H](O)C1CC2C(=O)O
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acs.orglett.2c01761_1
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acs.orglett.2c01761_1.mol
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CC(C)C[C@@H]1N[C@H]2N(C1=O)c1ccccc1[C@@]2(O)C[C@@H]1NC(=O)c2ccccc2-n2c1nc1ccccc1c2=O
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acs.orglett.2c01761_2
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acs.orglett.2c01761_2.mol
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C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
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acs.orglett.2c01769_1
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acs.orglett.2c01769_1.mol
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C=CC[C@@H](Cl)[C@H]1CC=CC[C@@H]([C@@H](Br)CC)O1
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[C][=C][C][C@@H1][Branch1][C][Cl][C@H1][C][C][=C][C][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][Br][C][C][O][Ring1][O]
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InChI=1S/C13H20BrClO/c1-3-7-11(15)13-9-6-5-8-12(16-13)10(14)4-2/h3,5-6,10-13H,1,4,7-9H2,2H3/t10-,11+,12-,13+/m0/s1
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acs.orglett.2c01769_3
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C=CC[C@@H]1O[C@H]2C[C@@H]1O[C@@H]([C@@H](Br)CC)C[C@@H]2Br
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[C][=C][C][C@@H1][O][C@H1][C][C@@H1][Ring1][Branch1][O][C@@H1][Branch1][#Branch1][C@@H1][Branch1][C][Br][C][C][C][C@@H1][Ring1][O][Br]
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InChI=1S/C13H20Br2O2/c1-3-5-10-13-7-12(16-10)9(15)6-11(17-13)8(14)4-2/h3,8-13H,1,4-7H2,2H3/t8-,9-,10-,11+,12-,13-/m0/s1
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acs.orglett.2c01769_4
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acs.orglett.2c01769_4.mol
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|
C=CC[C@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CC=CC[C@@H]([C@@H](CC)OC(=O)c2ccccc2)O1
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[C][=C][C][C@H1][Branch2][Ring1][#C][O][Si][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][=C][C][C@@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1]
|
InChI=1S/C36H44O4Si/c1-6-19-34(40-41(36(3,4)5,29-22-13-9-14-23-29)30-24-15-10-16-25-30)33-27-18-17-26-32(38-33)31(7-2)39-35(37)28-20-11-8-12-21-28/h6,8-18,20-25,31-34H,1,7,19,26-27H2,2-5H3/t31-,32+,33-,34+/m1/s1
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acs.orglett.2c01769_5
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acs.orglett.2c01769_5.mol
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M END
|
C=CC[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1CC=CC[C@H]([C@@H](CC)OC(=O)c2ccccc2)O1
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[C][=C][C][C@@H1][Branch2][Ring1][#C][O][Si][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][=C][C][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring1]
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InChI=1S/C36H44O4Si/c1-6-19-34(40-41(36(3,4)5,29-22-13-9-14-23-29)30-24-15-10-16-25-30)33-27-18-17-26-32(38-33)31(7-2)39-35(37)28-20-11-8-12-21-28/h6,8-18,20-25,31-34H,1,7,19,26-27H2,2-5H3/t31-,32-,33+,34-/m1/s1
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acs.orglett.2c01842_1
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acs.orglett.2c01842_1.mol
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M END
|
CO[C@@]1(c2ccccc2)Oc2ccc3ccccc3c2-c2c(Br)c3ccccc3n21
|
[C][O][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][Branch1][C][Br][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][Ring2][Ring1][N]
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InChI=1S/C26H18BrNO2/c1-29-26(18-10-3-2-4-11-18)28-21-14-8-7-13-20(21)24(27)25(28)23-19-12-6-5-9-17(19)15-16-22(23)30-26/h2-16H,1H3/t26-/m0/s1
|
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