CID
int64 8
172M
| SMILES
large_stringlengths 1
3.78k
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stringlengths 3
9.88k
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|---|---|---|
115,614,669 | CCN1CCC(CNCc2c(C)nn(C)c2OC)CC1 | [C][C][N][C][C][C][Branch2][Ring1][Ring1][C][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C][C][C][Ring2][Ring1][C] |
90,936,239 | C[C@]12C[C@H](c3ccc(OCCCCCI)cc3)[C@@H]3c4ccccc4CC[C@H]3[C@@H]1CCC2=O | [C][C@][C][C@H1][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][C][I][C][=C][Ring1][=N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@H1][Ring1][#Branch2][C@@H1][Ring2][Ring1][O][C][C][C][Ring2][Ring1][=C][=O] |
49,838,653 | O=C1CC[C@@H](N2C(=O)N[C@@H](Cc3ccccc3)C2=O)C(=O)N1 | [O][=C][C][C][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] |
60,173,389 | COc1ccccc1C(=O)Oc1cc(=O)n2cccc(C)c2n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N] |
23,096,376 | O=C(CC1OCC2CCCCN2C1=O)Nc1ccc(C(=O)OCC(=O)c2ccc(F)cc2)cc1 | [O][=C][Branch1][P][C][C][O][C][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] |
3,758,619 | CS(=O)(=O)c1ccc(C(=O)NC2CCCc3ccccc32)c(Cl)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring2] |
26,300,181 | CCCC/C(C)=N\NC(=O)[C@H](CSCc1ccccc1)NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 | [C][C][C][C][/C][Branch1][C][C][=N][\N][C][=Branch1][C][=O][C@H1][Branch1][N][C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][N] |
157,745,267 | CC(=O)Nc1ccc(SC(Cl)(Cl)Cl)cc1Cl.CSc1ccc(NC(C)=O)c(Cl)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][S][C][Branch1][C][Cl][Branch1][C][Cl][Cl][C][=C][Ring1][O][Cl].[C][S][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][C][Cl][=C][Ring1][O] |
79,914,643 | CCNC(c1ccccc1Br)C1CCOC2(CCC2)C1 | [C][C][N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
156,657,024 | CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2[c-]cc3sc4ccccc4c3c2)nc2ccccc21.[2H]C([2H])([2H])c1c[c-]c(-c2ccc([Si](C)(C)C)cn2)cc1.[Ir] | [C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#C][N][C][Branch2][Ring1][Ring2][C][=C-1][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1].[2H][C][Branch1][C][2H][Branch1][C][2H][C][=C][C-1][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][Si][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][#Branch2][C][=C][Ring1][S].[Ir] |
169,922,998 | CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C2(C)C | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=Branch1][C][=O][C][Ring1][#Branch1][Branch1][C][C][C] |
65,631,891 | NC(=O)C1CNCCN1CC(=O)Nc1ccc(Br)cc1Cl | [N][C][=Branch1][C][=O][C][C][N][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] |
113,835,122 | CCCNC(CC(CC)CC)C1CSCCN1C | [C][C][C][N][C][Branch1][=Branch2][C][C][Branch1][Ring1][C][C][C][C][C][C][S][C][C][N][Ring1][=Branch1][C] |
157,263,448 | COc1cccc(-c2nc(-c3ccc(CCN4CCN(C(C)=O)CC4)cc3)nn2CC(=O)CC(C)C)c1 | [C][O][C][=C][C][=C][C][Branch2][Branch1][Ring1][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][C][C][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Ring1][=Branch2][C][=C][Ring1][P][=N][N][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][=C][Ring2][Ring2][Ring1] |
171,973,023 | Nc1ccccc1C1=CC2CCCC(C1)N2Cc1ccccc1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
44,889,626 | CC(=O)S(=O)(=O)[O-].CC(=O)S(=O)(=O)[O-].[NH3+]N1CCN([NH3+])CC1 | [C][C][=Branch1][C][=O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][S][=Branch1][C][=O][=Branch1][C][=O][O-1].[NH3+1][N][C][C][N][Branch1][C][NH3+1][C][C][Ring1][#Branch1] |
63,549,332 | CC(C)CN(C(=O)Nc1ccc(I)cc1C(=O)O)C(C)C | [C][C][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C] |
101,336,250 | CC(=O)O[C@H]([C@H](O[Si](C)(C)C(C)(C)C)C(F)I)[C@@H](CO[Si](C)(C)C(C)(C)C)OC=O | [C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][=Branch2][C@H1][Branch1][P][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][F][I][C@@H1][Branch2][Ring1][C][C][O][Si][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=O] |
66,664,553 | CC(C)(C)OC(=O)NC(c1cc(C(=O)Nc2ccccc2)ccc1[N+](=O)[O-])C1CCNCC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=N][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N+1][=Branch1][C][=O][O-1][C][C][C][N][C][C][Ring1][=Branch1] |
16,919,963 | CCN(CC)C(=O)NCC1CC(=O)N(c2ccccc2)C1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
126,609,722 | COC(=O)c1cc(N2CCCC3(COC3)C2)nc2c1CCOCC2 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][N][C][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][=Branch2][=N][C][=C][Ring1][#C][C][C][O][C][C][Ring1][#Branch1] |
114,507,718 | CCCNC1CCN(CC(O)COCC)CC1CC | [C][C][C][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][O][C][O][C][C][C][C][Ring1][=N][C][C] |
166,951,209 | CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O | [C][C][C@H1][Branch1][C][C][C@@H1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][S][C][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][Ring2][=Branch1][C][=O] |
118,045,854 | Cn1cc(-c2cnc(N)c(-c3ccc(C(=O)NCc4nccs4)c(F)c3)c2)cn1 | [C][N][C][=C][Branch2][Ring2][#Branch2][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][S][=C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][N] |
141,642,988 | [C-]#[N+]CC1(C(C)(C)C)CCN(Cc2ccc3c(c2)CSC3)CC1 | [C-1][#N+1][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][S][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
75,486,307 | CC1(C)OB(c2cc(F)c(C(F)(F)F)cc2N)OC1(C)C | [C][C][Branch1][C][C][O][B][Branch2][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][O][C][Ring2][Ring1][C][Branch1][C][C][C] |
21,731,785 | C[Si](C)(C)CS(=O)(=O)OC(F)(F)F | [C][Si][Branch1][C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][C][F][Branch1][C][F][F] |
9,480,367 | CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(-c3ccc(Cl)cc3)o2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][Ring2][Ring1][=Branch1] |
61,049,257 | OCC(Nc1ccccc1Br)c1ccc2c(c1)CCO2 | [O][C][C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] |
111,490,640 | O=C(NCC1CCCC(O)C1)C(=O)Nc1ccc(F)c(F)c1F | [O][=C][Branch1][=C][N][C][C][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] |
7,051,206 | O=C(N[C@H]1CCN2C(=O)N(c3ccc(Br)cc3)C(=O)[C@@H]2C1)c1ccco1 | [O][=C][Branch2][Ring2][Ring1][N][C@H1][C][C][N][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C@@H1][Ring1][=C][C][Ring2][Ring1][C][C][=C][C][=C][O][Ring1][Branch1] |
116,995,839 | COc1ccc2c(c1)C(C(N)=O)N(C)CC2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][C][Ring1][O] |
164,552,321 | CCCCCCOC(CCC(=O)OCCCCCCBr)OCCCCCC | [C][C][C][C][C][C][O][C][Branch1][#C][C][C][C][=Branch1][C][=O][O][C][C][C][C][C][C][Br][O][C][C][C][C][C][C] |
130,662,813 | CSCC(=O)Nc1cnccn1 | [C][S][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1] |
106,200,811 | CCCNC(COCCC1CCC1)c1ccccc1 | [C][C][C][N][C][Branch1][O][C][O][C][C][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
167,408,380 | COc1ccc(Cn2nc(Br)nc2C(C)F)cc1 | [C][O][C][=C][C][=C][Branch1][P][C][N][N][=C][Branch1][C][Br][N][=C][Ring1][=Branch1][C][Branch1][C][C][F][C][=C][Ring1][S] |
116,110,644 | CC(CNCc1ccc(C(=O)O)o1)C1CC1 | [C][C][Branch2][Ring1][C][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][Ring1][Branch2][C][C][C][Ring1][Ring1] |
70,614,743 | C[C@H]1[C@H]2[C@@H]3CC[C@H](O)[C@@]3(C)CC[C@@H]2[C@]23CO[C@H]1[C@@]2(Br)C[C@@H](O)C[C@H]3C | [C][C@H1][C@H1][C@@H1][C][C][C@H1][Branch1][C][O][C@@][Ring1][=Branch1][Branch1][C][C][C][C][C@@H1][Ring1][O][C@][C][O][C@H1][Ring1][S][C@@][Ring1][Branch1][Branch1][C][Br][C][C@@H1][Branch1][C][O][C][C@H1][Ring1][O][C] |
121,864,066 | CCC(CC)(CC(=O)O)NC(=O)CC1CC(c2ccccc2)C1 | [C][C][C][Branch1][Ring1][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
142,833,366 | CC.Cn1c(C2CNC(CO)C2)cc(-c2ccncc2)c(-c2ccc3ccccc3c2)c1=O | [C][C].[C][N][C][Branch1][N][C][C][N][C][Branch1][Ring1][C][O][C][Ring1][#Branch1][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][=N][=O] |
132,541,128 | CCc1ccc(C=C2CCCC2)cc1 | [C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][N] |
136,525,467 | O=C(c1ccccc1N1CCCCC1)N1CC(Oc2ccncc2)C1 | [O][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][O] |
58,353,344 | CCCCC[C@H](c1ccc(C(=O)NCc2nn[nH]n2)cc1)N1C(=O)C(c2ccc(F)c(Cl)c2)=NC12CCC(C(C)(C)C)CC2 | [C][C][C][C][C][C@H1][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][N][=N][NH1][N][=Ring1][Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][C][Ring1][=C][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch2] |
60,897,698 | Cc1cc(NCC(O)c2cccc(Br)c2)ccc1Br | [C][C][=C][C][Branch2][Ring1][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][=C][Ring1][P][Br] |
162,109,072 | CC(C)(C)C.CC(C)C.CC(C)C.CC(C)C.[O-][n+]1ccccc1.c1ccncc1 | [C][C][Branch1][C][C][Branch1][C][C][C].[C][C][Branch1][C][C][C].[C][C][Branch1][C][C][C].[C][C][Branch1][C][C][C].[O-1][N+1][=C][C][=C][C][=C][Ring1][=Branch1].[C][=C][C][=N][C][=C][Ring1][=Branch1] |
126,311,020 | CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(=O)Nc2ccccc2)c([N+](=O)[O-])c1 | [C][C][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][N][=C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring2][Ring1][Ring2] |
64,021,794 | CC1CCC(CN)CN1C(=O)c1ccc(Cl)cc1[N+](=O)[O-] | [C][C][C][C][C][Branch1][Ring1][C][N][C][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1] |
67,739,350 | C[C@]12CC[C@H](OCCO)C[C@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(OCCN1C(=O)c2ccccc2C1=O)c1ccoc1 | [C][C@][C][C][C@H1][Branch1][Branch1][O][C][C][O][C][C@H1][Ring1][#Branch2][C][C][C@@H1][C@@H1][Ring1][=C][C][C][C@@][Branch1][C][C][C@H1][Ring1][#Branch1][C][C][C@@][Ring1][=Branch1][Branch2][Ring1][Branch1][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][C][=C][O][C][=Ring1][Branch1] |
24,467,071 | CCN(CC(=O)NCc1cccs1)CC(=O)NC(c1ccc(OC)cc1)c1ccc(OC)cc1 | [C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
131,848,568 | COC(=O)[C@H]1C[C@H](O)[C@@H](C)O1 | [C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][O][Ring1][#Branch1] |
163,225,676 | O=C(CCCOc1ccccc1)NCC(=O)N1C[C@@](F)(CF)C[C@H]1C(=O)OCc1ccccc1 | [O][=C][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][F][Branch1][Ring1][C][F][C][C@H1][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
143,158,239 | C#C.C1CCCCC1.CC.CN | [C][#C].[C][C][C][C][C][C][Ring1][=Branch1].[C][C].[C][N] |
123,243,639 | CC(C)(O)C(F)CNC(=O)c1cnc(Nc2ccc3nccn3n2)cc1NC1CCOCC1F | [C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][F][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][=C][Ring1][S][N][C][C][C][O][C][C][Ring1][=Branch1][F] |
19,205,301 | COc1ccc(OCC(=O)Oc2cccc(N3C(=O)c4ccccc4C3=O)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][Ring1][P][C][=C][Ring2][Ring1][N] |
110,488,635 | Cc1ccc2occ(CC(=O)N(C)CCO)c2c1 | [C][C][=C][C][=C][O][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][Ring1][=N][=C][Ring1][P] |
139,479,477 | c1ccc(-c2cc(-c3ccccc3)c3oc4c(-c5ccccc5)ccc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c6ccccc56)c4c3c2)cc1 | [C][=C][C][=C][Branch2][#Branch1][=N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][S][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1][=C][Ring2][Ring2][Branch2][C][Ring2][Ring2][O][=C][Ring2][Branch1][Branch1][C][=C][Ring2][Branch1][O] |
102,733,955 | CC(CN[C@H]1CCC[C@@H]1O)C(C)(C)C | [C][C][Branch1][O][C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][Branch1][C][C][Branch1][C][C][C] |
164,177,097 | [2H]C1(C)c2ccccc2C2=C(C)N(c3ccccc3C)C(C3CCCCC3)N21 | [2H][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][Ring2][Ring1][O] |
163,389,202 | CCCCOC(=O)O[C@H]1CC[C@@]2(C)C(CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 | [C][C][C][C][O][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][Branch2][Ring2][Branch1][C][C][C@H1][C@@H1][C][C][C@H1][Branch1][=N][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C@@][Ring1][=N][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O] |
17,581,853 | O=C(NCc1nnc2c(C(F)(F)F)cc(Cl)cn12)C1(c2ccc(Cl)cc2)CCCC1 | [O][=C][Branch2][Ring1][=N][N][C][C][=N][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][C][Cl][=C][N][Ring1][=C][Ring1][O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N] |
84,811,714 | COc1cc(F)c(Br)c(F)c1C(C)(C)N | [C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][N] |
166,220,506 | COc1nn(C)cc1NC(=O)Nc1ccc(F)cc1F | [C][O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
114,503,719 | Cc1nc(CNCCCI)sc1C | [C][C][N][=C][Branch1][#Branch1][C][N][C][C][C][I][S][C][=Ring1][O][C] |
154,222,469 | CCCCCC=CN(C=CCCCCC)c1nc(N)nc(N)n1 | [C][C][C][C][C][C][=C][N][Branch1][Branch2][C][=C][C][C][C][C][C][C][=N][C][Branch1][C][N][=N][C][Branch1][C][N][=N][Ring1][Branch2] |
43,532,163 | CCCN(C)CC(CN)c1ccccc1 | [C][C][C][N][Branch1][C][C][C][C][Branch1][Ring1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
102,935,688 | CC1CN(CC(=O)NC(C)c2cccs2)CC(CO)O1 | [C][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Branch1][Ring1][C][O][O][Ring2][Ring1][Ring1] |
169,461,432 | Cc1cnc(C=CCN=[N+]=[N-])c(N)c1 | [C][C][=C][N][=C][Branch1][#Branch1][C][=C][C][N][=N+1][=N-1][C][Branch1][C][N][=C][Ring1][=N] |
165,970,198 | CC1(C)[C@@H](N)[C@@H]1CCc1c[nH]c2ccccc12 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C@@H1][Ring1][Branch1][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
144,195,566 | CCOc1ccc(S(=O)(=O)NC2CCCCC2)cc1C.O=CNC(CNC(=O)CCc1ccccc1)c1ccccc1 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S][C].[O][=C][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
111,286,239 | CCNC(=NCCN1CCOCC1)N(C)Cc1cccc(F)c1 | [C][C][N][C][=Branch1][N][=N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
100,293,067 | COc1ccc(F)cc1S(=O)(=O)Nc1ccccc1C(=O)NCC(C)C | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C] |
10,023,821 | CCCC[C@H]1CCC(=O)[C@@H]1C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)(C)c1ccccc1 | [C][C][C][C][C@H1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
137,065,270 | COc1ccc(S(=O)(=O)N(CC(=O)N/N=C(/C)c2ccccc2O)c2ccccc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][/N][=C][Branch1][C][/C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C][O][C] |
118,508,912 | N=NC(NCc1ccccc1)c1ccccc1 | [N][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
104,994,616 | CCCC(CCC)C(N)Cc1c(Br)c(CC)nn1C | [C][C][C][C][Branch1][Ring2][C][C][C][C][Branch1][C][N][C][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][C][=N][N][Ring1][Branch2][C] |
124,527,141 | COc1ccc(CC[C@@H]2CCCCN2S(C)(=O)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][C][O][C] |
56,722,900 | COc1cc2c(cc1CN1CCc3[nH]cnc3C1c1cnn(C)c1)OCO2 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][C][N][C][C][C][NH1][C][=N][C][=Ring1][Branch1][C][Ring1][=Branch2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][C][O][Ring2][Ring1][#Branch1] |
105,135,337 | Cn1ncc(Br)c1C(=O)CCc1ccccn1 | [C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
103,433,668 | CCCNC(=O)c1sc(NCc2cn[nH]c2)cc1N | [C][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][#Branch2][N][C][C][C][=N][NH1][C][=Ring1][Branch1][=C][C][=Ring1][N][N] |
71,760,414 | COCC(=O)N1CCC2(CC1)CN(S(C)(=O)=O)[C@@H](CO)c1c2c2ccc(OC)cc2n1C | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C@@H1][Branch1][Ring1][C][O][C][=C][Ring1][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][O][C] |
56,104,882 | CCOc1c(Br)cc(C(=O)Nc2cccc(COC(C)C)c2)cc1OC | [C][C][O][C][=C][Branch1][C][Br][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][O][C] |
123,610,316 | C=C(C)C1C(CC)CCC1CC | [C][=C][Branch1][C][C][C][C][Branch1][Ring1][C][C][C][C][C][Ring1][#Branch1][C][C] |
135,567,667 | O=C(N/N=C/c1cc([N+](=O)[O-])ccc1O)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2)c1 | [O][=C][Branch2][Ring1][Ring2][N][/N][=C][/C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring1][C] |
24,996,435 | Cc1cccc(OC2CCN(C(=O)c3cc(NC(=O)C(=O)N(C)C)ccc3Cl)CC2)n1 | [C][C][=C][C][=C][C][Branch2][Ring2][O][O][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][=C][Cl][C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][=C] |
103,379,295 | COCCOCCNc1snc(N)c1S(C)(=O)=O | [C][O][C][C][O][C][C][N][C][S][N][=C][Branch1][C][N][C][=Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
160,827,672 | O=C1C=C(c2ccccc2)Sc2ccccc2N1CCN1CCCCC1 | [O][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][P][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
18,313,754 | Cc1ccc2oc(=O)c(C(=O)Oc3cccc4cnccc34)cc2c1 | [C][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] |
138,049,895 | O=C1CCN(C(=O)[C@]23CNC[C@H]2CCOC3)CCN1 | [O][=C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@][C][N][C][C@H1][Ring1][Branch1][C][C][O][C][Ring1][=Branch2][C][C][N][Ring2][Ring1][C] |
107,146,589 | CCCC[C@H](NC(=O)NCC(CC)CC)C(=O)O | [C][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][C][C][C][C][=Branch1][C][=O][O] |
83,138,887 | CC(C)(C)C(CN)CC1CCCCC1 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][N][C][C][C][C][C][C][C][Ring1][=Branch1] |
24,812,758 | Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2ccc(F)cc2)s1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][Ring1][P][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] |
168,068,506 | Cc1cc(N)n(CC(=O)N2CC[C@@](c3ccccc3)(N(C)C)[C@H](O)C2)n1 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][Ring1][S][N][=Ring2][Ring1][=Branch2] |
59,650,413 | OB(O)c1cccc(-[n+]2ccccc2)c1 | [O][B][Branch1][C][O][C][=C][C][=C][C][Branch1][=Branch2][N+1][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N] |
32,182,775 | CCN(CC)S(=O)(=O)c1ccc(CNC(=O)C2(Cc3nc4ccccc4s3)CCCC2)cc1 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][C][N][C][=Branch1][C][=O][C][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2] |
95,130,422 | C[C@H](NC(=O)Nc1cn[nH]c1)[C@@H]1CCCO1 | [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
104,969,047 | C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(CO)cc1 | [C][C@@H1][C][C][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] |
134,390,609 | C1=CC2C3=C(C=CCC3)OC2C(c2ccc3c(c2)C2C=CC=CC2N3c2ccc(-c3ccccc3)cc2)=C1 | [C][=C][C][C][=C][Branch1][#Branch1][C][=C][C][C][Ring1][=Branch1][O][C][Ring1][=Branch2][C][Branch2][Ring2][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=C][C][=C][C][Ring1][=Branch1][N][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring2][=Branch1] |
164,003,149 | NC(=O)CCNC(=O)/C=C/C1C=Cc2ccccc2C1 | [N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][/C][=C][/C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] |
164,235,375 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC(COCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCCCC | [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O][C][C][Branch2][Ring1][Branch1][C][O][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C] |
4,329,537 | Cc1c(C(=O)OC(C)C)sc(NC(=O)c2cccc(C(=O)Nc3sc(C(=O)OC(C)C)c(C)c3C#N)c2)c1C#N | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][S][C][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][S][C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Branch1][C][C][C][=Ring1][N][C][#N][=C][Ring2][Ring1][#Branch1][=C][Ring2][Ring2][Branch1][C][#N] |