smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H](CNC(=O)[C@H](C)C#N)NC(=O)c1c[nH]nc1-c1ccco1 | 1,392,853,098 | [C][C@@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][#N][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] |
CN(Cc1nnc2c(=O)[nH]ccn12)C(=O)[C@@]12CCCN(CC1)C2 | 1,771,904,112 | [C][N][Branch2][Ring1][C][C][C][=N][N][=C][C][=Branch1][C][=O][NH1][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C@@][C][C][C][N][Branch1][Branch1][C][C][Ring1][#Branch1][C][Ring1][Branch2] |
COc1cc(-c2noc(CN[C@@H](c3cccs3)C3CC3)n2)ncn1 | 450,663,277 | [C][O][C][=C][C][Branch2][Ring1][N][C][=N][O][C][Branch2][Ring1][C][C][N][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][S][=N][C][=N][Ring2][Ring1][=Branch1] |
CC[C@@H](OC1CCCC1)C(=O)Nc1cnc(Br)cn1 | 133,023,018 | [C][C][C@@H1][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
C[C@H]1NCC[C@H]1CCN1CCOC2(CCC2)C1 | 1,947,938,741 | [C][C@H1][N][C][C][C@H1][Ring1][Branch1][C][C][N][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
CC1(C)CC[C@H](COC(=O)CC2(N)CC2)OC1 | 2,020,628,929 | [C][C][Branch1][C][C][C][C][C@H1][Branch1][S][C][O][C][=Branch1][C][=O][C][C][Branch1][C][N][C][C][Ring1][Ring2][O][C][Ring1][S] |
O=C(NCCC1=CCCC1)C(=O)Nc1cc(Cl)cc2c1OCC2 | 122,093,334 | [O][=C][Branch1][O][N][C][C][C][=C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1] |
C[C@@H](N)C(C)(C)C(=O)N(C)C[C@H]1C[C@@H]1CF | 1,989,227,118 | [C][C@@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][F] |
CCc1c(C(=O)Nc2ccc(N[C@@H](C)c3ccccc3)cc2)cnn1-c1ccc(F)cc1 | 498,587,052 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C][=N][N][Ring2][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
C[C@H](N)[C@H]1CCN1C(=O)[C@@H]1CCC12CCC2 | 2,243,143,785 | [C][C@H1][Branch1][C][N][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2] |
CC1(C)CN(Cc2cnns2)C[C@@H]1NC(=O)CCC1CCCC1 | 1,506,718,027 | [C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C][=C][N][=N][S][Ring1][Branch1][C][C@@H1][Ring1][N][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1] |
CCOCc1nnc(N2CCC[C@H](OCC(F)(F)F)C2)n1C[C@@H]1CCO[C@@H]1C(C)C | 1,729,048,021 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][C][C@H1][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N][N][Ring1][P][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][Branch1][C][C][C] |
CC1(F)CC(C[C@@]2(OCC(=O)O)CCOC2)C1 | 2,251,968,211 | [C][C][Branch1][C][F][C][C][Branch2][Ring1][C][C][C@@][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][C][O][C][Ring1][#Branch2][C][Ring1][S] |
COC(=O)[C@@H](C)C[S@](=O)CCCC1CC1 | 406,047,040 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][S@][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Ring1] |
CC[C@H](NOCCN(C)C)c1cccc(O)c1 | 2,020,658,271 | [C][C][C@H1][Branch1][#Branch2][N][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] |
N[C@@H](C(=O)NC1CCN(C2CCN(C(=O)CCN3CCCC3)CC2)CC1)c1ccccn1 | 1,834,724,333 | [N][C@@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CC[C@@H]1C[C@H]1CCN[C@H]1CCN(C2COC2)C1 | 2,215,306,044 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][N][C@H1][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C][Ring1][=Branch2] |
CN(C(=O)[C@@]12CC[C@@H]1CNC2)c1ncccc1F | 1,919,780,598 | [C][N][Branch1][S][C][=Branch1][C][=O][C@@][C][C][C@@H1][Ring1][Ring2][C][N][C][Ring1][#Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][F] |
CO[C@@H]1CCN(C[C@H]2CCS(=O)(=O)N2C)C[C@H]1C(=O)O | 2,183,838,291 | [C][O][C@@H1][C][C][N][Branch1][S][C][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#Branch1][C][C][C@H1][Ring1][#C][C][=Branch1][C][=O][O] |
CC(=O)N1CCC[C@@H]1C(=O)N(C)CCNC(=O)c1ncc[nH]1 | 1,397,909,361 | [C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1] |
C[C@H](NCCc1cccnc1)c1cc[nH]n1 | 37,908,341 | [C][C@H1][Branch1][N][N][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] |
Cn1cc(CCC(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)c4cnnc5ccccc45)C[C@@H]32)cn1 | 1,787,011,665 | [C][N][C][=C][Branch2][Ring2][=N][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][N][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@@H1][Ring2][Ring1][C][Ring2][Ring1][Branch1][C][=N][Ring2][Ring1][S] |
CCNC(=O)CN(C)C[C@@H]1CCCN1C(=O)[C@@H]1CCCNC1=O | 1,700,354,187 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][N][C][Ring1][=Branch1][=O] |
CN1C(=O)CCc2cc(C(=O)Nc3ccc4[nH]ccc(=O)c4c3)ccc21 | 1,586,508,244 | [C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][=Branch2] |
C[C@@H](NCc1cccnn1)[C@H]1CCCN(C)C1 | 235,203,772 | [C][C@@H1][Branch1][O][N][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1] |
CCc1occc1C(=O)N(C)CCCNC(=O)c1cc(C)oc1C | 1,293,940,974 | [C][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C] |
O=C(NCC1(c2ccc(Cl)cc2)CC1)N1CC[C@@](O)(C(F)F)C1 | 458,292,612 | [O][=C][Branch2][Ring1][Branch1][N][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][N][C][C][C@@][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][=Branch2] |
CCCCc1ccc(C(=O)CCC(=O)NC[C@H](O)[C@@H]2CCCO2)cc1 | 628,591,538 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@@H1][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] |
C[C@H](CN1CC(n2ccnn2)C1)OC(C)(C)C | 2,017,267,215 | [C][C@H1][Branch1][P][C][N][C][C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][=Branch2][O][C][Branch1][C][C][Branch1][C][C][C] |
O[C@H]1CCO[C@H]1c1cncc(Br)c1 | 725,706,671 | [O][C@H1][C][C][O][C@H1][Ring1][Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CC(C)[C@H](C)C(=O)N[C@H]1C[C@H](CNC(=O)C[C@H](C)c2cccnc2)C1 | 1,509,936,263 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][P] |
C[C@@H](CN(C)C(=O)[C@@H]1C[C@H]1C)NC(=O)c1ccoc1C(F)(F)F | 1,383,783,880 | [C][C@@H1][Branch1][S][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
Cc1c([C@H]2OCC[C@@H]2C(=O)N2CCC(OCCN3C[C@H](C)O[C@H](C)C3)CC2)cnn1C | 467,996,703 | [C][C][=C][Branch2][Ring2][Branch2][C@H1][O][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][O][C][C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][P][C][=N][N][Ring2][Ring1][=N][C] |
Cc1cccc(NC(=O)c2cn(C)nc2C)c1N | 2,255,946,975 | [C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][Ring1][S][N] |
O=C(O)[C@@]1(N2CC[C@H]2CF)CCCCNCC1 | 2,306,665,463 | [O][=C][Branch1][C][O][C@@][Branch1][=Branch2][N][C][C][C@H1][Ring1][Ring2][C][F][C][C][C][C][N][C][C][Ring1][=C] |
CC[C@H](C)n1nc(C(=O)N2CCC[C@@H](Cc3nc(C4CCCCCC4)no3)C2)cc1C | 480,807,143 | [C][C][C@H1][Branch1][C][C][N][N][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][=N][O][Ring1][N][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][#Branch2][C] |
CCN[C@H](C[C@H](C)CC)[C@](C)(O)COC | 1,929,291,373 | [C][C][N][C@H1][Branch1][Branch2][C][C@H1][Branch1][C][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][O][C] |
CCCCN(C(=O)CN1C(=O)N[C@@](C)(c2ccc(F)c(Cl)c2)C1=O)c1ccccn1 | 1,438,170,955 | [C][C][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCCC(=O)NC[C@@H]1CN(C(=O)CC2CCCCC2)C[C@H]1OCC | 1,426,937,411 | [C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][C@H1][Ring1][=C][O][C][C] |
C#Cc1ccc(C(=O)N[C@@H]2CCN(Cc3cn(C)nn3)[C@@H](C)C2)nc1 | 947,949,311 | [C][#C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][N][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring1][=C][N][=C][Ring2][Ring1][#Branch1] |
C=CCC[C@@H](NC(=O)c1cnc(C2CC2)nc1N)C(=O)OCC | 412,402,326 | [C][=C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][O][C][C] |
Cc1c[nH]nc1CO[C@H](C)C12CCC(CC1)N2 | 2,007,343,854 | [C][C][=C][NH1][N][=C][Ring1][Branch1][C][O][C@H1][Branch1][C][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Ring1][#Branch1] |
C#CCN[C@@H]1CC[C@@H]2CN(C(=O)c3nc(C)n4ccccc34)C[C@H]21 | 1,026,312,794 | [C][#C][C][N][C@@H1][C][C][C@@H1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][N][C][=C][C][=C][C][=Ring1][#Branch2][Ring1][=Branch1][C][C@H1][Ring1][P][Ring2][Ring1][Ring2] |
C[C@H](NCCCF)[C@H]1CN(C(=O)c2cccc(F)c2Cl)CCO1 | 1,725,328,211 | [C][C@H1][Branch1][=Branch1][N][C][C][C][F][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Cl][C][C][O][Ring1][S] |
CO[C@H]1C2(CCC2)C[C@@]1(O)c1nnc(C)s1 | 1,995,124,784 | [C][O][C@H1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][C@@][Ring1][#Branch1][Branch1][C][O][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] |
COc1ccccc1CN1CCO[C@@H]2C[C@H]21 | 366,560,097 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C@@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
COC[C@](C)(N)CN(C)[C@@H](C)[C@@H]1CC1(C)C | 397,741,931 | [C][O][C][C@][Branch1][C][C][Branch1][C][N][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
Cc1ccc(Cl)c(S(=O)(=O)N[C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1Cl | 444,032,204 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2][Cl] |
CC(C)N1CCN(CCCN[C@@H](c2ccccc2)[C@H]2CCOC2)CC1 | 367,045,078 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] |
CSc1cccc(N2C[C@H](C(=O)OCc3cc(C)[nH]n3)CC2=O)c1 | 1,850,552,361 | [C][S][C][=C][C][=C][C][Branch2][Ring1][O][N][C][C@H1][Branch1][P][C][=Branch1][C][=O][O][C][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][C][Ring1][#C][=O][=C][Ring2][Ring1][=Branch1] |
CS(=O)(=O)c1ccc(OCCC(=O)O[C@@H]2C[C@H]3CC[C@H]2C3)cc1 | 746,358,317 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1] |
CCNC(=O)CN1CC[C@H](COCC(C)C)C1 | 2,019,299,266 | [C][C][N][C][=Branch1][C][=O][C][N][C][C][C@H1][Branch1][=Branch2][C][O][C][C][Branch1][C][C][C][C][Ring1][O] |
C[C@H](CN(C)C[C@@]12CC[C@@H](C1)[C@@H](C)O2)C(=O)O | 2,021,490,910 | [C][C@H1][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][C@@][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Branch1][C][C][O][Ring1][Branch2][C][=Branch1][C][=O][O] |
C[C@H](N[C@H]1COC(C)(C)C1)[C@H](O)C(F)(F)F | 631,715,971 | [C][C@H1][Branch1][#C][N][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] |
N#CCOc1ccc(CNC(=O)Cn2ncn3nccc3c2=O)cc1 | 1,611,329,795 | [N][#C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][N][=C][N][N][=C][C][=C][Ring1][Branch1][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][Branch1] |
COCCN(CC1CCN(C)CC1)C(=O)CCc1ccccc1C | 869,764,957 | [C][O][C][C][N][Branch1][=N][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
Cc1ccc2cc(C(=O)NCCC[C@H](C)NC(=O)C3CC3)[nH]c2c1 | 1,286,513,720 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][NH1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
CCc1cnc([C@H](O)[C@H]2[C@H]3C[C@@H]4[C@H]2[C@@H]4C3)nc1 | 2,016,360,830 | [C][C][C][=C][N][=C][Branch2][Ring1][C][C@H1][Branch1][C][O][C@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][N][=C][Ring1][#C] |
C[C@@H]1CC[C@H](CS(=O)(=O)N[C@H]2CCc3nnnn3CC2)O1 | 2,062,027,267 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][O][Ring2][Ring1][Ring2] |
O=C(c1ccc2nsnc2c1)c1ncsn1 | 1,983,557,432 | [O][=C][Branch1][=C][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][N][=C][S][N][=Ring1][Branch1] |
CC(C)c1nc(S(=O)(=O)N2CCCC[C@@H]2c2cccn2C)c[nH]1 | 80,770,648 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=C][NH1][Ring2][Ring1][Ring2] |
CC(C)c1nc(COC(=O)[C@@H](CO)NS(=O)(=O)c2ccc(Br)cc2)no1 | 728,717,159 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][#Branch1] |
O=C(C=Cc1cccc(F)c1)NC1CCC(CCN2CCc3ccc(-c4cnccn4)cc3CC2)CC1 | 1,857,592,617 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][C][C][Branch2][Ring1][N][C][C][N][C][C][C][=C][C][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][C][C][Ring1][P][C][C][Ring2][Ring1][=Branch2] |
COC(=O)C[C@@H](C)SCc1csc(N(C(C)=O)c2ccc(C(F)(F)F)cc2)n1 | 609,649,350 | [C][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][S][C][C][=C][S][C][Branch2][Ring1][O][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] |
CC(C)(C)OC(=O)N1CC[C@@](N)(C(C)(C)C(=O)O)C[C@H]1C1CC1 | 1,990,294,439 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][N][Branch1][=N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C@H1][Ring1][=N][C][C][C][Ring1][Ring1] |
Cc1cc(NC(=O)C(=O)N[C@@H]2CCCN([C@H](C)c3ccccc3F)C2=O)c(=O)n(C)c1 | 479,973,531 | [C][C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][#C][=O][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring2][Ring1][=C] |
CCC1(CO[C@@H](C)[C@H]2CCCNC2)COC1 | 2,244,575,817 | [C][C][C][Branch1][#C][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C][N][C][Ring1][=Branch1][C][O][C][Ring1][=C] |
C[C@H](NC(=O)[C@@H](N)C1(C)CC1)[C@H]1CCSC1 | 1,937,588,284 | [C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][Ring2][C@H1][C][C][S][C][Ring1][Branch1] |
COC(=O)NCCN[C@@H]1CN(Cc2ccccc2)C2(CCCC2)C1 | 1,950,352,616 | [C][O][C][=Branch1][C][=O][N][C][C][N][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][S] |
CC/C(C)=C/C(=O)N1[C@H]2CC[C@H]1CC(NC(=O)c1ccnc(F)c1)C2 | 1,578,711,980 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C@H1][C][C][C@H1][Ring1][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P] |
CN[C@@H](CCC1CC1)CN1CCN(C)C[C@H]1C | 2,302,167,058 | [C][N][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C][N][C][C][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C] |
Cc1ccnc(N2CC3(CCC3)OC[C@H]2C)n1 | 853,809,516 | [C][C][=C][C][=N][C][Branch1][P][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][C][C@H1][Ring1][=Branch2][C][=N][Ring1][S] |
COC(=O)c1c(COC(=O)CCc2cccs2)nn2c1CCCC2 | 1,853,078,357 | [C][O][C][=Branch1][C][=O][C][C][Branch1][S][C][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][S][Ring1][Branch1][=N][N][C][=Ring1][S][C][C][C][C][Ring1][=Branch1] |
CCCO[C@H]1CCCN(c2nnc(C(=O)NC(CC)CC)n2C[C@H]2OCC[C@H]2C)CC1 | 1,709,873,628 | [C][C][C][O][C@H1][C][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][=N][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][C][C][C][N][Ring1][=N][C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][C][C][Ring2][Ring1][O] |
CC(C)c1nc(CNCC[C@@H](C)NC(=O)c2ccc(Cl)o2)no1 | 1,715,629,377 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] |
CC(C)N(C)CC(=O)NCC1(NC(=O)C[C@@H](C)CC(C)(C)C)CC1 | 1,410,742,794 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
C[C@@H]1C[C@@]2(CCO1)CN(C(=O)C(=O)NCC1CCN(CC(F)(F)F)CC1)C[C@@H](C)O2 | 580,593,293 | [C][C@@H1][C][C@@][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][O] |
CCCSCC(=O)N1CCC[C@H](NC(=O)c2ccc(C)nc2C)C1 | 1,284,857,994 | [C][C][C][S][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][P] |
CSC[C@](C)(CN)Oc1nc(C)cn1C | 1,909,327,494 | [C][S][C][C@][Branch1][C][C][Branch1][Ring1][C][N][O][C][=N][C][Branch1][C][C][=C][N][Ring1][=Branch1][C] |
CC(=O)N1CCN(CC(=O)N2CCO[C@]3(CCN(C(=O)/C=C/C4CCCCC4)C3)C2)CC1 | 1,781,286,007 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch2][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][#Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N] |
CC(C)Cc1ccc(C(=O)CCC(=O)OCC2=CC(=O)OC2)cc1 | 774,622,507 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] |
Cc1nc(CNC(C)(C2CC2)C2CC2)n(C)n1 | 708,371,812 | [C][C][N][=C][Branch2][Ring1][Ring1][C][N][C][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][N][Branch1][C][C][N][=Ring1][S] |
CC[C@]1(C)CCN([C@@H]2CC[C@@](N)(CO)C2)C1 | 399,724,438 | [C][C][C@][Branch1][C][C][C][C][N][Branch1][#C][C@@H1][C][C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][Ring1][Branch2][C][Ring1][=C] |
CCN1CCN(c2nnc(-c3ccc(OC)cc3)n2C[C@@]2(O)CCS(=O)(=O)C2)C[C@H]1C | 1,547,712,455 | [C][C][N][C][C][N][Branch2][Ring2][#Branch1][C][=N][N][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][=N][C][C@@][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][C][C@H1][Ring2][Ring1][N][C] |
COC[C@H](C)NCCC[C@H](C)NC(=O)c1sc(Cl)nc1C | 1,485,725,743 | [C][O][C][C@H1][Branch1][C][C][N][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][C] |
CCC(CC)[C@@H](N)[C@]1(O)CCC12CC(NC(=O)OC(C)(C)C)C2 | 1,986,330,334 | [C][C][C][Branch1][Ring1][C][C][C@@H1][Branch1][C][N][C@][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
O=C(NCCCCF)c1ccc(NC(=O)c2ccc(O)nc2)cc1 | 1,324,143,437 | [O][=C][Branch1][#Branch1][N][C][C][C][C][F][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][C][=C][Ring1][S] |
Cc1ccnnc1N1CCC[C@@]1(C)CO | 1,962,364,293 | [C][C][=C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][O] |
CC/C=C(/C)C(=O)NC[C@@H](NC(=O)c1cc(C)[nH]n1)c1ccccc1 | 1,737,928,733 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H]1CC[C@H](C)N1Cc1c(O)cnn1C | 1,935,691,712 | [C][C][C@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C][C][=C][Branch1][C][O][C][=N][N][Ring1][=Branch1][C] |
CCOC(=O)N[C@H](O)C(=O)N1CCCC[C@@H]1c1cc(NC(=O)Cc2c(C)noc2C)n[nH]1 | 1,815,707,374 | [C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][NH1][Ring1][S] |
COC[C@H]1CC[C@]1(OC[C@@]1(F)C[C@@H]1C)C(=O)O | 2,298,073,822 | [C][O][C][C@H1][C][C][C@][Ring1][Ring2][Branch1][N][O][C][C@@][Branch1][C][F][C][C@@H1][Ring1][Ring2][C][C][=Branch1][C][=O][O] |
Cc1cccc(O[C@@]2(C(=O)O)C[C@@H]3NCC[C@@H]32)c1 | 2,308,434,481 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch2][=C][Ring1][P] |
CNCCn1cc([C@@H](O)[C@@H]2CC[C@@H]3C[C@@H]3C2)cn1 | 2,312,301,460 | [C][N][C][C][N][C][=C][Branch1][S][C@@H1][Branch1][C][O][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][C][=N][Ring1][=C] |
CC(C)[C@@H](CC1CCCCC1)C(=O)N[C@H](C)CNCc1cnon1 | 1,406,410,207 | [C][C][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][C][=N][O][N][=Ring1][Branch1] |
C[C@H]1[C@@H](O)CCN1CCC1CC(F)C1 | 2,209,803,480 | [C][C@H1][C@@H1][Branch1][C][O][C][C][N][Ring1][=Branch1][C][C][C][C][C][Branch1][C][F][C][Ring1][Branch1] |
CC12CC(COC[C@H]3CNCC34CC4)(CO1)C2 | 2,023,895,093 | [C][C][C][C][Branch1][#C][C][O][C][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][Branch1][Branch1][C][O][Ring1][#C][C][Ring1][S] |
CC(C)C#CC(=O)N[C@@H]1CCCN(C(=O)c2ccc(=O)n(C)n2)C1 | 1,071,369,990 | [C][C][Branch1][C][C][C][#C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][Branch2][C][Ring1][S] |
CC1(C(=O)NC[C@@H](O)CNC(=O)[C@@]2(C)CCC(=O)NC2)CC1 | 1,416,764,595 | [C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1] |
CC(C)(C)CNC(=O)[C@@H]1NCCSC1(C)C | 1,990,163,182 | [C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][N][C][C][S][C][Ring1][=Branch1][Branch1][C][C][C] |