CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
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stringlengths 3
9.88k
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|---|---|---|
113,104,787 | COCCN1CCN(C(=O)NCCC2=CCCCC2)CC1 | [C][O][C][C][N][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][P] |
55,165,986 | CNc1ccc(CN2CCCN3CCCC3C2)cn1 | [C][N][C][=C][C][=C][Branch1][S][C][N][C][C][C][N][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][C][=N][Ring1][P] |
106,457,901 | CC(C)COCCN1CCC(C)C1CCl | [C][C][Branch1][C][C][C][O][C][C][N][C][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Cl] |
57,986,008 | C[C@@H](NC(=O)N1CCC2(CC1)CN(c1ccc(F)cc1)C2c1cccnc1)c1ccc(F)cc1 | [C][C@@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
117,048,807 | CCOC(=O)C(C)(Cc1cccs1)c1ccccc1Cl | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] |
18,750,915 | CCC(C)C(NC(=O)C(CCCCN)NC(=O)C1CCCN1C(=O)C(N)C(C)O)C(=O)O | [C][C][C][Branch1][C][C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][C][N][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][N][C][Branch1][C][C][O][C][=Branch1][C][=O][O] |
20,189,391 | CCOC(=O)C1=C(C)NC(c2ccc(C)cc2)=C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] |
66,837,727 | C=C(C)OC(=O)N1C[C@H]2C[C@@H](O)C[C@@]2(c2ccc(Cl)c(Cl)c2)C1 | [C][=C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][C][O][C][C@@][Ring1][=Branch1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][P] |
164,344,458 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NC(COP(=O)(O)OCC[N+](C)(C)C)C(O)/C=C/CCCCC | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][/C][=C][/C][C][C][C][C] |
145,540,862 | CC.Cc1sc(Nc2ccc(C(=O)Nc3nn(-c4ccccc4)cc3N)cc2)nc1-c1cnc2ccccn12 | [C][C].[C][C][S][C][Branch2][Ring2][Branch1][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][N][C][=C][Ring2][Ring1][Branch1][=N][C][=Ring2][Ring1][O][C][=C][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
125,552,703 | Cc1ccc(/C=C(/C#N)C(=O)Nc2cccc(C(=O)O)c2)s1 | [C][C][=C][C][=C][Branch2][Ring1][O][/C][=C][Branch1][Ring1][/C][#N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][S][Ring2][Ring1][Branch1] |
168,405,376 | C[C@@H]1CN(c2ccc(Nc3ncc(F)c(OCC45CCC(C)(CC4)CC5)n3)cc2)C[C@H](C)O1 | [C][C@@H1][C][N][Branch2][Ring2][S][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=N][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][O][C][C][C][C][C][Branch1][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][Ring1][=Branch2][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2][C][C@H1][Branch1][C][C][O][Ring2][Ring1][S] |
161,543,218 | C[C@@]1(n2cnc3c(NC4(O)CCCc5ccccc54)ncnc32)O[C@H](CO)[C@@H](O)[C@H]1O | [C][C@@][Branch2][Ring2][Branch1][N][C][=N][C][=C][Branch2][Ring1][Ring1][N][C][Branch1][C][O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][=C][N][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=N][O] |
11,435,203 | CC(O)[C@@]12CCO[C@@](C)(C1)OC2 | [C][C][Branch1][C][O][C@@][C][C][O][C@@][Branch1][C][C][Branch1][Ring2][C][Ring1][#Branch1][O][C][Ring1][=Branch2] |
68,748,079 | COc1ccc(C=CC(=O)c2cc(-c3ccc(S(C)(=O)=O)cc3)ccc2N2CCN(C)CC2)c(F)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=C][C][=C][Ring1][S][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring2][Ring2][C] |
54,352,667 | CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N1CC(OCc2ccccc2)C[C@H]1C(=O)N[C@H](C=O)CC(=O)O)C(C)C | [C][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C] |
90,043,612 | CCN1C(c2cnccn2)=NC(C)=C(C(=O)O)C1c1ccc(F)cc1Cl | [C][C][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] |
106,221,028 | CCN(C(=O)Cn1cc(CCCN)nn1)C1CCCCC1 | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][Branch1][Branch1][C][C][C][N][N][=N][Ring1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1] |
26,286,280 | CC(C)(C)NC(=S)NNC(=O)c1cc2ccccc2o1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] |
86,792,849 | Cc1c(C(=O)NC2(c3ncon3)CCOCC2)sc2ccccc12 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][C][O][C][C][Ring1][O][S][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] |
65,386,872 | CCN(CCOC)C(=O)c1n[nH]c(C2CC2)c1S(N)(=O)=O | [C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] |
145,964,530 | COC(=O)Cc1ccc(OCc2oc(-c3ccccc3OC)nc2C)cc1 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][O][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=Ring1][=N][C][C][=C][Ring2][Ring1][=Branch1] |
155,357,638 | N#Cc1cccc(C#N)c1-c1ccc2c(c1)c1c(-c3c(C#N)cccc3C#N)cccc1n2-c1ccc(-c2ccccc2)cc1 | [N][#C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][Branch1][#C][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][Ring1][Branch2][C][#N][C][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N] |
18,516,438 | C#Cc1cccc(-c2cc(=O)n(CC3CC3)c3ccc(C(c4ccc(Cl)cc4)(c4cncn4C)n4cncn4)cc23)c1 | [C][#C][C][=C][C][=C][C][Branch2][Branch1][=C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][S][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Branch1][=Branch2][C][=C][N][=C][N][Ring1][Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring2][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring2][Branch2] |
159,698,066 | C=CC(=O)Oc1ccccc1.C=CC(=O)Oc1ccccc1.C=CC(=O)Oc1ccccc1 | [C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1].[C][=C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
120,245,622 | Cc1c(C(=O)N2CC(C(=O)O)O[C@H](C)C2)nnn1-c1ccccc1 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Branch1][C][C][C][Ring1][#Branch2][N][=N][N][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] |
143,934,469 | CC.CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O.CN | [C][C].[C][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][=O].[C][N] |
42,875,613 | O=C1NC2(CCN(Cc3ccc(C(F)(F)F)cc3)CC2)Nc2cc(Cl)ccc21 | [O][=C][N][C][Branch2][Ring1][=C][C][C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring1][P][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][O] |
135,134,864 | C[C@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3cc(Nc4ccc(N5CCN(C6COC6)C[C@@H]5C)cn4)c(=O)n(C)c3)cn(C)c2=O)nc1 | [C][C@H1][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][C][N][Ring1][#Branch2][C][=C][C][=C][Branch2][Branch1][P][N][C][=C][C][Branch2][Ring2][S][C][C][=C][Branch2][Ring1][=C][N][C][=C][C][=C][Branch2][Ring1][C][N][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][C@@H1][Ring1][#Branch2][C][C][=N][Ring1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][#Branch2][=C][N][Branch1][C][C][C][Ring2][Ring1][P][=O][N][=C][Ring2][Ring2][=Branch2] |
118,305,007 | Cc1cc(NC(=O)c2cccc([C@@H]3C[C@H]3N)c2)n(C)n1 | [C][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C@@H1][C][C@H1][Ring1][Ring1][N][=C][Ring1][#Branch2][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] |
6,411,359 | Cc1cc(C(=O)C(C)Sc2nnc(-c3ccccc3)c(-c3ccccc3)n2)c(C)n1-c1ccc(OC(F)F)cc1 | [C][C][=C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][=C][Branch1][C][C][N][Ring2][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
54,874,651 | CN(CC(=O)NC(C)(C)C)C(=O)CCCCCl | [C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][C][C][Cl] |
62,717,643 | Cc1cc(C)nc(-n2cc(CCCN)cn2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch1][=C][N][C][=C][Branch1][Branch1][C][C][C][N][C][=N][Ring1][=Branch2][=N][Ring1][S] |
126,721,909 | COc1nc(NCC2CCC(F)(F)CC2)c(F)cc1CNC(=O)C1CCCN1.O=C(O)C(F)(F)F | [C][O][C][=N][C][Branch1][P][N][C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][=C][Branch1][C][F][C][=C][Ring1][P][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
57,564,738 | Clc1cc2c(sc3cccc4c3c2c2cccc3sc5c6ccccc6c(Cl)cc5c4c32)c2ccccc12 | [Cl][C][=C][C][=C][Branch2][Ring2][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=C][C][=C][C][=C][S][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][O][C][Ring2][Ring1][Branch1][=C][Ring1][#C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring2][Ring2][Branch1][Ring1][=Branch1] |
126,105,004 | CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4F)cc3)c(=O)n2[C@@H]1c1ccccc1OC | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][=C][S][/C][=Branch2][Ring1][#Branch1][=C][/C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][#C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C@@H1][Ring2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
24,750,545 | COC(=O)c1ccc(NC(=O)c2ccc(NC(=O)c3ccc(N)c(OCc4cccc5ccccc45)c3)c(OCc3ccccc3)c2)c(OC(C)C)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][Branch1][P][O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring2][Ring2][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring2][P] |
142,926,669 | C=C(OCC)C1CCN(c2ncnc(Oc3ccc(-c4ccc(C#N)cc4)cc3)c2[N+](=O)[O-])CC1 | [C][=C][Branch1][Ring2][O][C][C][C][C][C][N][Branch2][Ring2][=Branch2][C][=N][C][=N][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][=C][=C][Ring2][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][=C] |
119,432,592 | CNCCCNC(=O)Cc1ccc(F)c(Br)c1.Cl | [C][N][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2].[Cl] |
136,424,034 | O=C1CN2Cc3cc(OCCCC(=O)N(CCOOc4ccccc4)C4CCCC4)ccc3N=C2N1 | [O][=C][C][N][C][C][=C][C][Branch2][Ring1][#C][O][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring2][Ring1][N][N][=C][Ring2][Ring1][S][N][Ring2][Ring2][Ring1] |
31,054,731 | COCc1cc(CNC2CCN(c3cccc(-c4ccco4)c3)CC2)n[nH]1 | [C][O][C][C][=C][C][Branch2][Ring1][#C][C][N][C][C][C][N][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][O][C][C][Ring1][P][=N][NH1][Ring2][Ring1][Branch2] |
171,901,677 | COc1ccc(C(O)C(O)CC#N)cc1[N+](=O)[O-] | [C][O][C][=C][C][=C][Branch1][N][C][Branch1][C][O][C][Branch1][C][O][C][C][#N][C][=C][Ring1][=N][N+1][=Branch1][C][=O][O-1] |
50,825,662 | Cc1ccccc1NC(=O)Nc1cccc(CCc2nc3ccccc3n2C)c1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][Ring2][Ring1][C] |
93,224,166 | C=CCOC[C@@H](O)CN(Cc1c(-c2ccccc2)nn(C)c1Oc1ccc(C)cc1)CC1CC1 | [C][=C][C][O][C][C@@H1][Branch1][C][O][C][N][Branch2][Ring2][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][C][C][C][=Ring1][N][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][Ring1] |
130,657,653 | CC1CC(CNC(=O)OC(C)(C)C)C(C)O1 | [C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][O][Ring1][#C] |
139,648,589 | CCCCCCCCCCCCCCCCOCC(O)COCCCCBr | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][C][C][Branch1][C][O][C][O][C][C][C][C][Br] |
160,940,189 | C1CCOC1.CN(C(=O)CCl)C1CCN(C(=O)OC(C)(C)C)CC1.Cc1ccc(-c2cn(C(=O)N(C)C3CCN(C(=O)OC(C)(C)C)CC3)cn2)cc1.Cc1ccc(-c2cnc[nH]2)cc1.[H-].[Na+] | [C][C][C][O][C][Ring1][Branch1].[C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N].[C][C][=C][C][=C][Branch2][Ring2][O][C][=C][N][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][N].[C][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][C][=C][Ring1][O].[H-1].[Na+1] |
144,382,948 | CCCCNc1nc(N)nc(C)c1Cc1ccc(OCCCNC)cc1OC.CCO | [C][C][C][C][N][C][=N][C][Branch1][C][N][=N][C][Branch1][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][N][C][C][=C][Ring1][N][O][C].[C][C][O] |
133,102,040 | COC(=O)Cc1c(I)cnc(OC)c1C(F)F | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][I][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][C][F][F] |
87,411,612 | Clc1nccc(NCCc2c[nH]c3ccccc23)n1 | [Cl][C][=N][C][=C][C][Branch1][P][N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring2][Ring1][C] |
78,204,612 | CC1=NN=C2OC(=O)C([N+](=O)[O-])=C(C)C12 | [C][C][=N][N][=C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][C][C][Ring1][=C][Ring1][O] |
120,495,903 | C[C@@H](CN)NS(=O)(=O)c1cccc(F)c1.Cl | [C][C@@H1][Branch1][Ring1][C][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1].[Cl] |
109,895,584 | CN(CC(C)(C)O)S(=O)(=O)C1Cc2ccccc2C1 | [C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
55,516,689 | C=CCc1cc(C(=O)N2CCC(C(O)c3ccccc3)CC2)cc(OC)c1OC | [C][=C][C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch2][O][C] |
136,141,403 | CCN=C1NC(c2ccc(F)cc2)C(C(=O)OC)=C(C)N1Cc1ccccc1C(F)(F)F | [C][C][N][=C][N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
53,365,778 | CCCCc1ccc(NC(=O)CSc2ncccc2C#N)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring2][Ring1][Ring1] |
105,985,927 | CCN(C)CCNCc1c(F)cccc1OC | [C][C][N][Branch1][C][C][C][C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][O][C] |
2,872,855 | CCCOc1ccccc1N1C(=O)C2C3C=CC(c4ccccc4)(C2C1=O)C1C(=O)N(c2ccccc2OCCC)C(=O)C31 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][Branch2][C][Ring1][N][C][Ring1][S][=O][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][=C][Ring1][P] |
136,845,833 | c1c[nH]c(C(c2ccc3ccc4cccc5ccc2c3c45)=c2ccc(=C3N=c4ccccc4=N3)[nH]2)c1 | [C][=C][NH1][C][Branch2][Branch1][Ring1][C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][C][=Branch1][=C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][NH1][Ring1][=C][=C][Ring2][Ring2][Ring2] |
117,592,777 | C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21.CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CCCC1C(C)(C)OC2(CC=C(C)C(=O)O)C(=O)O)C3=O | [C][=C][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][O][C][Ring1][=N][Ring1][Ring2].[C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][P][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][N][O][Ring1][P][O][C][C][=Branch2][Ring2][Ring2][=C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][O][Branch1][N][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][P][=O] |
55,775,802 | O=C(Nc1cccc2cn[nH]c12)c1cccc(CS(=O)(=O)c2ccccc2)c1 | [O][=C][Branch1][#C][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][C][=C][C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] |
79,227,576 | NC(CN1CCN(CC2Cc3ccccc3S2)CC1)=NO | [N][C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S][=N][O] |
117,888,807 | c1ccc(N(c2cccc(-c3ccc4c(c3)-c3cccc5cccc-4c35)c2)c2ccccn2)cc1 | [C][=C][C][=C][Branch2][Branch1][Ring1][N][Branch2][Ring2][#Branch1][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring2][Ring1] |
99,835,049 | CCC(=O)Nc1cccc(C(=O)Oc2cnn(CC)c2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][=C][Ring1][S] |
121,790,313 | CCc1cc(NC(=O)C[C@@H]2CCC[C@H]2N)n(C)n1 | [C][C][C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][N][N][Branch1][C][C][N][=Ring1][S] |
171,312,415 | N[C@H](c1ccccc1C(F)(F)F)C(F)(F)C(F)(F)F | [N][C@H1][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] |
3,676,387 | Cc1csc(N2C(=O)c3oc4ccc(Cl)cc4c(=O)c3C2c2ccc(C(C)(C)C)cc2)n1 | [C][C][=C][S][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Ring1][N][C][Ring1][S][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][#C] |
17,988,303 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(CC3CC4CCC(C3)N4C(=O)c3ccc(C(=O)C(F)(F)F)cc3)c2)cc1 | [C][C][=C][C][=C][Branch2][=Branch1][=N][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring2][S] |
60,676,341 | CC(=O)N1CCN(Cc2cc(Br)cs2)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][C][Ring1][=N] |
171,123,371 | CC(O)CCC[C@H](O)/C=C/[C@H]1OC2C[C@H](O2)[C@@H]1C/C=C\CCCC(=O)O | [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@H1][O][C][C][C@H1][Branch1][Ring2][O][Ring1][Ring2][C@@H1][Ring1][#Branch1][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O] |
65,206,665 | CCNC(=O)C(C)NS(=O)(=O)c1cc(N)ccc1Br | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][Br] |
95,040,962 | CCC(CC)NS(=O)(=O)c1ccc(N2CCC[C@H](C)CC2)nc1 | [C][C][C][Branch1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][C][C][C@H1][Branch1][C][C][C][C][Ring1][Branch2][N][=C][Ring1][=C] |
5,894,509 | CCCCCCCCCCCCCCCCS(=O)(=O)N/N=C(/c1ccc(Cl)cc1)N1CCCCC1 | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][/N][=C][Branch1][N][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] |
45,206,461 | COc1cc(CN2CCN(C3CCCCCC3)CC2CCO)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=N][C][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch2] |
149,834,636 | ClNc1cccc(C2CC2)c1 | [Cl][N][C][=C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=Branch2] |
145,100,219 | C[C@@H]1C(=O)O[C@H](COC(=O)c2ccc(Cl)cc2)C1OC(=O)c1ccc(Cl)cc1 | [C][C@@H1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
113,031,081 | Cc1ccc(CC(=O)Nc2ccc(N3CCCCCC3)cn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][C][=N][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] |
120,478,978 | Cc1noc(C)c1CN=C(NCC1CCS(=O)(=O)C1)NC1CCCC1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][S][N][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][Branch1] |
42,632,427 | CC1(C)CC(=O)c2nc3ccccc3nc2-c2ccccc2C(=O)O1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring2][Ring1][Branch2] |
3,326,607 | CCCNC(=O)c1coc(CN(CCC)C(=O)c2ccc(Br)cc2)n1 | [C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch2][Ring1][#Branch1][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring1] |
141,231,240 | COP(O)(O)(C(=O)c1c(C)cc(C)cc1C)c1ccccc1 | [C][O][P][Branch1][C][O][Branch1][C][O][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
71,097,191 | CC(C)(C)OC(=O)N1CC[C@@H](Oc2cccc3ccccc23)C1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][S] |
43,364,969 | CCOc1ccccc1Oc1cc(Br)ccc1CN | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][N] |
88,243,621 | CCO[Si](CC)(NCCCN)OCC | [C][C][O][Si][Branch1][Ring1][C][C][Branch1][=Branch1][N][C][C][C][N][O][C][C] |
40,489,183 | O=C(N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1)C(Cl)(Cl)Cl)c1ccccc1 | [O][=C][Branch2][Ring2][Ring1][N][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=S][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][C][=C][C][=C][Ring1][=Branch1] |
117,183,695 | Cc1ccc(OCc2cc3cccc(O)c3[nH]2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Ring2][Ring1][C] |
3,569,241 | COc1ccc(OC)c(-c2noc(CSc3nnc(C)n3-c3ccccc3)n2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][S][C][=N][O][C][Branch2][Ring1][Branch1][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O] |
80,911,440 | CC(C)CCC(C)Nc1cccc(NN)n1 | [C][C][Branch1][C][C][C][C][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][Ring1][N][N][=N][Ring1][Branch2] |
22,688,570 | CCc1cc(Br)ccc1OC(C)C#N | [C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][#N] |
43,816,508 | O=C(CNCC1CCCO1)Nc1ccc(C(=O)N2CCCCCC2)cc1 | [O][=C][Branch1][O][C][N][C][C][C][C][C][O][Ring1][Branch1][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C] |
145,420,205 | CC.CC.CC1CCc2cccc(O)c21 | [C][C].[C][C].[C][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][#Branch2] |
140,208,193 | C=CC(=O)c1ccc(Sc2cccnn2)cc1 | [C][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][N][=N][Ring1][=Branch1][C][=C][Ring1][=N] |
140,721,764 | [C-]#[N+]C1(c2ccccc2)CCN(C(=S)S)CC1 | [C-1][#N+1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][=Branch1][C][=Branch1][C][=S][S][C][C][Ring1][#C] |
19,734,265 | O=C1NCC(CNCc2ccc(O)cc2)c2c[nH]c3cccc1c23 | [O][=C][N][C][C][Branch1][#C][C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][NH1][C][=C][C][=C][C][Ring2][Ring1][=Branch1][=C][Ring1][=Branch2][Ring1][=Branch1] |
3,912,634 | CCn1cc(C(=O)Nc2nc(-c3c(C)cc(C)cc3C)cs2)c(=O)c2ccc(C)nc21 | [C][C][N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=C][S][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring2][Ring1][=N] |
121,621,973 | N[C@H]1CCc2nc(NC(=O)c3ccccc3I)sc2C1 | [N][C@H1][C][C][C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][I][S][C][=Ring1][#C][C][Ring2][Ring1][Ring1] |
141,278,268 | COC(=O)CN(CC(=O)OC)c1ccccc1N | [C][O][C][=Branch1][C][=O][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N] |
119,764,753 | CCC(C)C(N)C(=O)Nc1ccc2c(c1)oc(=O)n2C | [C][C][C][Branch1][C][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Ring1][#Branch1][C] |
28,514,195 | O=C(O)CCS(=O)(=O)NCCc1ccc(Cl)cc1 | [O][=C][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
108,188,701 | CCc1ccccc1CNc1cc(C)cnc1Cl | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][C][C][=C][N][=C][Ring1][#Branch1][Cl] |