smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CN(C[C@@H]1C[C@@H]2C[C@H]2CO1)C[C@H](N)c1ccc(Br)cc1 | 2,179,420,272 | [C][N][Branch1][=N][C][C@@H1][C][C@@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][#Branch1][C][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
O=C(Cc1ccn(-c2ccc(F)cc2)n1)NNC(=O)[C@@H]1CCN1C1CCOCC1 | 1,156,183,782 | [O][=C][Branch2][Ring1][=Branch1][C][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][N][N][C][=Branch1][C][=O][C@@H1][C][C][N][Ring1][Ring2][C][C][C][O][C][C][Ring1][=Branch1] |
CCOc1cc(CCCNc2ccccc2OC(C)C)ccc1OC | 76,309,416 | [C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][O][C] |
CS(=O)(=O)c1ccc(N[C@@H]2CS(=O)(=O)C[C@H]2N)c(F)c1 | 2,177,964,128 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][N][C][Branch1][C][F][=C][Ring1][S] |
CCOCCCN1CC[C@H](NC(=O)C(C)(C)c2ccccc2C)C1 | 1,490,580,651 | [C][C][O][C][C][C][N][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] |
CSc1nccc([C@H](N)[C@@H]2C[C@@H]2C)n1 | 1,955,329,530 | [C][S][C][=N][C][=C][C][Branch1][O][C@H1][Branch1][C][N][C@@H1][C][C@@H1][Ring1][Ring1][C][=N][Ring1][N] |
CCO[C@H]1C[C@H]1C(=O)NC1(CNC(=O)C(C)=C2CCCC2)CCCC1 | 1,704,689,961 | [C][C][O][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][=C][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][S] |
CC[C@H](C(=O)O)[C@]1(O)CCCN(C(C)(C)C)C1 | 1,996,669,576 | [C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@][Branch1][C][O][C][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
OC[C@@H]1CCCC[C@H]1NCc1ccc(B(O)O)cc1 | 585,038,507 | [O][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Ring1][=Branch2] |
CC(C)c1ccc([C@@]2(c3ccc(I)cc3)NCCc3c(C(=O)O)cccc32)cc1 | 963,118,371 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][Ring2][C@@][Branch1][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][N][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][=Branch2][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch2] |
Cn1ncc2c(N3CCN(c4ccc(C(=O)N5CCOCC5)cc4[N+](=O)[O-])CC3)ncnc21 | 591,653,560 | [C][N][N][=C][C][=C][Branch2][Ring2][Branch2][N][C][C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N+1][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][#Branch1][N][=C][N][=C][Ring2][Ring1][=N][Ring2][Ring1][S] |
C=CCSCCn1c(C2CC2)nnc1N1CCC[C@H](S(=O)(=O)N2CCOCC2)C1 | 1,359,342,198 | [C][=C][C][S][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][=C][Ring1][Branch2][N][C][C][C][C@H1][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C] |
CC[C@@H](C)NC(=O)N[C@H]1CCCN(C2CC2)C1 | 2,250,956,106 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)C(=O)Nc1ccnn1Cc1ccc(Cl)cc1Cl | 505,089,543 | [N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] |
O=C(C[C@H]1CCCN1)C1C[C@@H]2[C@@H](C1)C2(F)F | 1,978,370,594 | [O][=C][Branch1][=Branch2][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
CC(C)(C)OC(=O)NC[C@@H]1CCCC[C@]12NC(=O)N(Cc1ccc(C#N)cc1F)C2=O | 95,405,516 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring1][S][=O] |
CC(C)(C)OC(=O)NC[C@H]1CCCC[C@H]1NC(=O)c1nn2c(c1Br)CCC2 | 1,521,988,355 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][C][=Branch1][Branch1][=C][Ring1][Branch1][Br][C][C][C][Ring1][#Branch1] |
Cn1nncc1CNC/C=C\CNC(=O)CCN1CCCC1=O | 1,669,195,432 | [C][N][N][=N][C][=C][Ring1][Branch1][C][N][C][/C][=C][\C][N][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O] |
COC(=O)[C@](C)(N)c1c[nH]c2ccccc12 | 147,392,641 | [C][O][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CC[C@@H]2C[C@]21C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)CCC(N)=O | 1,801,668,801 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][C][C@][Ring1][Ring1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][N][=O] |
NC(=O)CCN(C(=O)Cn1nc(-c2ccccc2Cl)nc1Cl)c1ccc(F)cc1 | 1,190,111,697 | [N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][Cl][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(O)/C=C/c1ccc(C(=O)NCC2CC2)cc1 | 49,594,565 | [O][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] |
CN([C@H](CN)[C@]12CCC[C@H]1C2)[C@@]1(C)CCOC1 | 2,016,315,704 | [C][N][Branch1][S][C@H1][Branch1][Ring1][C][N][C@][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C@@][Branch1][C][C][C][C][O][C][Ring1][=Branch1] |
CO[C@H]1CN[C@@H](CNc2cccc(C)c2)C1 | 1,981,370,846 | [C][O][C@H1][C][N][C@@H1][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=C] |
O=C(NC1(CCO)CN(C(=O)c2cnccn2)C1)c1ccon1 | 1,487,022,296 | [O][=C][Branch2][Ring1][O][N][C][Branch1][Ring2][C][C][O][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring1][#C][C][C][=C][O][N][=Ring1][Branch1] |
C=C(Cl)CN1C[C@H]2[C@H](NC(=O)COc3ccsc3)[C@H]2C1 | 1,115,128,497 | [C][=C][Branch1][C][Cl][C][N][C][C@H1][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][O][C][C][=C][S][C][=Ring1][Branch1][C@H1][Ring1][=N][C][Ring1][S] |
Nc1nc(-n2ccnc2)c2ccsc2n1 | 236,398,996 | [N][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=C][C][=C][S][C][Ring1][Branch1][=N][Ring1][=C] |
CCN[C@@H](CCCc1ccccc1)C1(O)COC1 | 2,031,444,869 | [C][C][N][C@@H1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][O][C][Ring1][Branch1] |
Cc1ccc([C@H](C)C(=O)N2CCO[C@]3(CCN(C(=O)CNC(=O)C(F)(F)F)C3)C2)cc1 | 1,783,981,907 | [C][C][=C][C][=C][Branch2][Ring2][S][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=C] |
COCCN(C)CCn1c(-c2ccc(Cl)cc2F)nnc1N1CC[C@H](C)[C@@H](OC)C1 | 1,698,028,291 | [C][O][C][C][N][Branch1][C][C][C][C][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F][=N][N][=C][Ring1][=N][N][C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
C[C@]12CNC[C@@H]1C[C@@H](NC(=O)Nc1ccccc1Br)C2 | 2,235,560,798 | [C][C@][C][N][C][C@@H1][Ring1][Branch1][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring2][Ring1][Ring1] |
Cc1cnc(Br)c(NC(=O)[C@]2(N)C[C@H]3CCCC[C@H]32)c1 | 2,288,304,804 | [C][C][=C][N][=C][Branch1][C][Br][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C@][Branch1][C][N][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] |
N[C@@H](C1CC1)[C@@H](O)c1ccc(Cl)o1 | 1,919,796,434 | [N][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1] |
O=C(OC1CC(CF)C1)C1[C@H]2CC[C@H]1CNC2 | 2,006,993,127 | [O][=C][Branch1][N][O][C][C][C][Branch1][Ring1][C][F][C][Ring1][=Branch1][C][C@H1][C][C][C@H1][Ring1][Branch1][C][N][C][Ring1][#Branch1] |
CCCOCC(=O)N1CCCC[C@H]1CN(C)Cc1cccc(OC)c1 | 1,316,803,991 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
C[C@H](Oc1cccnc1)C(=O)N1CCOC[C@@]2(C1)CN(C(=O)C1(C)CCCC1)CCO2 | 1,829,977,463 | [C][C@H1][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][C][O][Ring1][#C] |
O/C(=N/C[C@@H]1COCCO1)N1C[C@H](O)C[C@@H]1c1ccc(F)cc1 | 328,798,006 | [O][/C][=Branch1][O][=N][/C][C@@H1][C][O][C][C][O][Ring1][=Branch1][N][C][C@H1][Branch1][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COc1ncnc(N(C)C)c1NC(=O)C(=O)Nc1ccc(N2CCN(C)CC2)nc1 | 225,686,783 | [C][O][C][=N][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring1][=N] |
COc1c(Cl)ccc([C@@H](O)CN)c1O | 212,585,699 | [C][O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][#Branch1][C@@H1][Branch1][C][O][C][N][=C][Ring1][O][O] |
O=C(N[C@@H]1CCCCN(C(=O)C#CC2CC2)C1)c1cccnn1 | 943,478,090 | [O][=C][Branch2][Ring1][Branch2][N][C@@H1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][=C][C][=C][C][=C][N][=N][Ring1][=Branch1] |
CC[C@@H]1CC[C@H](C)N1[C@@H](C)[C@H](N)C(=O)O | 699,232,925 | [C][C][C@@H1][C][C][C@H1][Branch1][C][C][N][Ring1][=Branch1][C@@H1][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O] |
CC[C@H](C)C(=O)N(CCO)CCN[C@H](C)c1cccc(Cl)c1 | 1,376,537,755 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] |
CCN1CCC[C@@H](C(=O)[C@@]2(O)C[C@H]3CN[C@H]2C3)S1(=O)=O | 2,155,861,477 | [C][C][N][C][C][C][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@][Branch1][C][O][C][C@H1][C][N][C@H1][Ring1][#Branch1][C][Ring1][Branch1][S][Ring1][S][=Branch1][C][=O][=O] |
CC(=O)Nc1ccc(C)c2nccnc12 | 382,743,075 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][C][=C][N][=C][Ring1][O][Ring1][=Branch1] |
Cn1nnc(Br)c1CNC(=O)[C@@H]1CCCC(C)(C)CC1 | 1,965,340,531 | [C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2] |
CC(C)(C(=O)Nc1cccc(CN2CCC[C@@H]2C(N)=O)c1)c1cc(C(F)(F)F)ccn1 | 1,543,458,599 | [C][C][Branch1][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][N][=O][=C][Ring1][#C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=N][Ring1][#Branch2] |
O=C1CSC[C@@H](c2nc([C@H]3CCSc4ccccc43)no2)N1 | 924,152,709 | [O][=C][C][S][C][C@@H1][Branch2][Ring1][Branch2][C][=N][C][Branch1][#C][C@H1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][O][Ring1][#C][N][Ring2][Ring1][Branch1] |
Cc1nnc(C[C@@H](NN)[C@H](C)C(C)(C)C)s1 | 698,726,360 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][C][C@@H1][Branch1][Ring1][N][N][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][#C] |
C[C@@H](NC(=O)C(=O)NCc1nn(C)c2ccccc12)c1cccc(S(=O)(=O)N(C)C)c1 | 672,195,611 | [C][C@@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N] |
COc1ccc(C#N)cc1CNC[C@H](O)CNC(=O)c1ccncn1 | 1,445,263,253 | [C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=N][Ring1][=Branch1] |
CN(C[C@@H](N)C1(C)CC1)C[C@@]1(C)CCCOC1 | 2,015,943,636 | [C][N][Branch1][=C][C][C@@H1][Branch1][C][N][C][Branch1][C][C][C][C][Ring1][Ring2][C][C@@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1] |
COc1cccn2c(N)c([C@H]3CCO[C@H]3C)nc12 | 2,069,329,547 | [C][O][C][=C][C][=C][N][C][Branch1][C][N][=C][Branch1][=Branch2][C@H1][C][C][O][C@H1][Ring1][Branch1][C][N][=C][Ring1][S][Ring1][N] |
CC1(NC(=O)OC(C)(C)C)CCN(C(=O)CNC(=O)c2cc3c(s2)CCCC3)CC1 | 781,780,446 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][=N] |
O=C(N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)c1cccc3nccn13)C2)c1cc(Cl)cnc1O | 1,792,390,636 | [O][=C][Branch2][Ring2][Ring2][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][N][=C][Ring1][#Branch1][O] |
CN(C)c1ccc([C@@H]2OCC[C@H]2O)cc1F | 1,952,164,370 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][C@@H1][O][C][C][C@H1][Ring1][Branch1][O][C][=C][Ring1][N][F] |
Cc1oc(S(C)(=O)=O)cc1C(=O)N[C@@H]1C[C@H]2CC[C@@]1(C)C2(C)C | 623,674,035 | [C][C][O][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@][Ring1][=Branch1][Branch1][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
CCNC(=O)C[C@H]1Nc2ccc(C)cc2O1 | 1,935,948,290 | [C][C][N][C][=Branch1][C][=O][C][C@H1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] |
CCCCCC(C)(C)C(=O)N1CC[C@H](NCc2c(C)nnn2CC)C1 | 1,690,259,187 | [C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][#C][N][C][C][=C][Branch1][C][C][N][=N][N][Ring1][=Branch1][C][C][C][Ring1][#C] |
C/C=C(/C)C(=O)N1CC[C@@](C)(CNC(=O)c2nc(C3CC3)oc2C)C1 | 1,722,222,811 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][C][=Ring1][Branch2][C][C][Ring2][Ring1][Ring1] |
CCCC(C)(C)CNC(=O)[C@]12CNC[C@@H]1C2 | 1,976,004,635 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@][C][N][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
N#C[C@@H]1CN(C(=O)COc2ccc(C(F)(F)F)cc2)CCO1 | 106,047,023 | [N][#C][C@@H1][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring2] |
CN[C@H](c1cnn2cc(C)cnc12)[C@H](CN(C)Cc1ccccc1)NC(=O)OC(C)(C)C | 2,224,195,429 | [C][N][C@H1][Branch1][P][C][C][=N][N][C][=C][Branch1][C][C][C][=N][C][=Ring1][#Branch2][Ring1][#Branch1][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N[C@H]1CCO[C@@](C)(C(=O)NNc2ccccc2)C1 | 1,596,967,467 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C][O][C@@][Branch1][C][C][Branch1][#C][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
C=C[C@@](C)(O)CC(=O)N1CCO[C@H](CNc2ccc(C#N)cn2)C1 | 1,111,945,329 | [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Ring1][S] |
CC(C)C[C@]1(OCC(=O)O)CCNC[C@@H](C)C1 | 2,251,787,703 | [C][C][Branch1][C][C][C][C@][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][C][N][C][C@@H1][Branch1][C][C][C][Ring1][=N] |
Nc1cc(Br)ccc1C(=O)N[C@H]1CCC[C@H]2CC[C@H]1O2 | 2,283,897,725 | [N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][C@H1][C][C][C@H1][Ring1][Branch2][O][Ring1][Branch1] |
CCOc1ccc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)cc1OC | 128,060,442 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][C][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] |
Cc1ccc2c(/C=C/C(=O)N3CC[C@H]4[C@@H]3CCN4C(=O)CN3CC(=O)NC3=O)c[nH]c2c1 | 1,848,070,286 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring1][/C][=C][/C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][=C][NH1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] |
Cn1c(S)nnc1CNC(=O)C(=O)Nc1ccc(C(=O)NCCc2ccccc2)cc1 | 755,317,552 | [C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] |
CCOCCNC1(CNC(=O)CN2C(=O)CCC2=O)CCC1 | 1,484,661,225 | [C][C][O][C][C][N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][C][Ring1][S] |
CNCc1c(S(=O)(=O)N[C@@H]2C[C@]23CCOC3)n[nH]c1C | 2,198,323,515 | [C][N][C][C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][=N][NH1][C][=Ring1][S][C] |
CCNC1C[C@H]2CSC[C@@H](C1)N2[C@@H]1CS(=O)(=O)C[C@@H]1O | 2,285,864,437 | [C][C][N][C][C][C@H1][C][S][C][C@@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][#Branch1][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][O] |
CC(C)=C(F)C(=O)N(C)CCN(C(=O)c1cc(Cl)no1)C(C)C | 1,701,891,034 | [C][C][Branch1][C][C][=C][Branch1][C][F][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=N][O][Ring1][=Branch1][C][Branch1][C][C][C] |
C[C@@H]1CNC[C@H](CC(=O)N=[S@](C)(=O)N2CCOCC2)O1 | 2,179,282,799 | [C][C@@H1][C][N][C][C@H1][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][=S@][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] |
COCCCNC(=S)NCCc1csc(Br)c1 | 2,012,917,322 | [C][O][C][C][C][N][C][=Branch1][C][=S][N][C][C][C][=C][S][C][Branch1][C][Br][=C][Ring1][=Branch1] |
CCN(C(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1)c1ccc(Cl)cc1F | 441,422,792 | [C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
Cc1cc(C#N)cc(NC(=O)Cc2ccc(-c3nn[nH]n3)nc2)c1 | 1,580,769,057 | [C][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][N][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] |
C[C@H](NC(=O)C(=O)N[C@@H]1CCCN(c2ccnn2C)C1)c1ccc(NC(=O)C2CC2)cc1 | 551,108,529 | [C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][N] |
CC(C)[C@H](N)CNc1cccnc1C(=O)O | 1,977,522,285 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CC[C@@H]1C[C@@H]1CCN1C[C@@H](N)CC[C@@H]1C(=O)O | 2,215,313,376 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][N][C][C@@H1][Branch1][C][N][C][C][C@@H1][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CC1CC([C@H](CN)N2CC(c3cnn(C)c3)C2)C1 | 2,074,817,794 | [C][C][C][C][Branch2][Ring1][Branch2][C@H1][Branch1][Ring1][C][N][N][C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#Branch2][C][Ring1][P] |
CC[C@@H](OC[C@H]1CCC2(CC2)CO1)C(=O)O | 1,901,434,019 | [C][C][C@@H1][Branch1][P][O][C][C@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][O][Ring1][Branch2][C][=Branch1][C][=O][O] |
O=C1[C@@H](NS(=O)(=O)c2ccc(Cl)c(-c3nn[nH]n3)c2)CCCN1Cc1ccccn1 | 443,040,124 | [O][=C][C@@H1][Branch2][Ring1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][N][C][C][C][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCc1cccc(OC2(C(F)F)CNC2)n1 | 1,987,082,286 | [C][C][C][=C][C][=C][C][Branch1][#C][O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][N][C][Ring1][#Branch1][=N][Ring1][=C] |
CO[C@@H](Cn1cc(C)ccc1=O)C1CC1 | 1,961,473,150 | [C][O][C@@H1][Branch1][=C][C][N][C][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=O][C][C][C][Ring1][Ring1] |
N#Cc1nc(N2CCN[C@@H](c3ccccc3)C2)cnc1-c1nn[nH]n1 | 1,581,879,233 | [N][#C][C][=N][C][Branch2][Ring1][Ring1][N][C][C][N][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][N][=C][Ring2][Ring1][C][C][N][=N][NH1][N][=Ring1][Branch1] |
C[C@](CN)([C@H]1CCOC1)N1CC2(CC(F)C2)C1 | 2,004,514,251 | [C][C@][Branch1][Ring1][C][N][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][N][C][C][Branch1][=Branch2][C][C][Branch1][C][F][C][Ring1][Branch1][C][Ring1][Branch2] |
NN[C@@H](CC[C@H]1CCOC1)C12CC(CCO1)C2 | 2,019,891,682 | [N][N][C@@H1][Branch1][#Branch2][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][C][C][Branch1][=Branch1][C][C][O][Ring1][=Branch1][C][Ring1][#Branch1] |
Cn1ncc(CN2C[C@@H](O)C23CCC3)c1Cl | 1,993,526,153 | [C][N][N][=C][C][Branch1][S][C][N][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][C][C][Ring1][Ring2][=C][Ring1][=C][Cl] |
CC(C)[C@H](C)CN(C)C(=O)CCOCCN | 399,531,457 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][C][N] |
Cc1cc([C@@]2(N)C[C@H]3CCCCN3C2)sn1 | 1,936,205,672 | [C][C][C][=C][Branch1][P][C@@][Branch1][C][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][S][N][=Ring1][#C] |
CCn1nc(C)c(C(=O)N2CCOC[C@@H]2CNC(=O)NC)n1 | 1,471,409,887 | [C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=N][Ring2][Ring1][Ring2] |
OCC12CC(CN1c1cnc(C3CC3)nc1)C2 | 2,216,002,528 | [O][C][C][C][C][Branch2][Ring1][Ring2][C][N][Ring1][Branch1][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][C][Ring1][#C] |
C[C@H](N[C@@H](C)c1ccccc1O)C(=O)N(C)Cc1c(F)cccc1Cl | 1,175,419,944 | [C][C@H1][Branch1][#C][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl] |
C[C@@H](CC[C@H](N)CC1(C(C)(C)C)CCC1)NC(=O)OC(C)(C)C | 1,989,462,366 | [C][C@@H1][Branch2][Ring1][Branch2][C][C][C@H1][Branch1][C][N][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)[C@H]1CC=CC[C@@H]1C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)Cc1ccc(C)nc1)C2 | 1,800,955,279 | [C][O][C][=Branch1][C][=O][C@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Ring2][Ring1][C] |
CC1(C)[C@@H](NCCCCn2ccnc2)C[C@H]1N | 405,230,820 | [C][C][Branch1][C][C][C@@H1][Branch1][=N][N][C][C][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C@H1][Ring1][#C][N] |
CC1=C(C)[C@H](NC(=O)Cn2cc(N)cn2)CCC1 | 1,875,628,431 | [C][C][=C][Branch1][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1][C][C][C][Ring1][P] |
OCC(F)(F)CNCCc1ccccc1 | 221,275,804 | [O][C][C][Branch1][C][F][Branch1][C][F][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H](CCNC(=O)OC(C)(C)C)C[C@@H](O)c1ccccc1C1CC1 | 1,941,527,205 | [C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |