smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
O=C(O)C[C@H](O)CNC1CCCCCC1 | 84,481,493 | [O][=C][Branch1][C][O][C][C@H1][Branch1][C][O][C][N][C][C][C][C][C][C][C][Ring1][#Branch1] |
CC(C)(C)OC[C@@](NC1CC1)(C(N)=O)C1CC1 | 69,195,669 | [C][C][Branch1][C][C][Branch1][C][C][O][C][C@@][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1] |
C[C@H]1COCC[C@H]1NC(=O)c1c[nH]nc1C1CC1 | 278,817,276 | [C][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCCn1nc(C)c(C(=O)NC[C@@H](C)CNC/C=C/Cl)c1C | 1,568,201,136 | [C][C][C][N][N][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][/C][=C][/Cl][=C][Ring2][Ring1][C][C] |
COc1ccc2c(c1)C[C@@H](C)N(C(=O)c1cn(C3CN(C(=O)OC(C)(C)C)C3)nn1)[C@H]2C | 1,466,781,761 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][Branch1][C][C][N][Branch2][Ring2][Ring2][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][N][=N][Ring1][S][C@H1][Ring2][Ring1][#Branch2][C] |
O=C(/C=C/c1cccc(F)c1)N[C@@H]1CCC[C@@H]1O | 161,170,840 | [O][=C][Branch1][=C][/C][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O] |
N[C@H](c1nccs1)[C@]1(O)C[C@@H]2C[C@@H](OCc3ccccc3)C[C@@H]21 | 1,896,583,085 | [N][C@H1][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C@][Branch1][C][O][C][C@@H1][C][C@@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][Ring1][S] |
CN(C(=O)[C@H]1CCCOC1)[C@H](CCBr)C(F)(F)F | 2,058,238,792 | [C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][O][C][Ring1][=Branch1][C@H1][Branch1][Ring2][C][C][Br][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)C[C@@H](N)[C@]1(O)CC[C@H]2CCN(C(=O)OC(C)(C)C)[C@H]1C2 | 1,918,779,624 | [C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C@][Branch1][C][O][C][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][S][C][Ring1][=N] |
C[C@@]1(C(=O)NC[C@@H]2CCCCN2CCOCC(F)(F)F)C=CCC1 | 1,713,255,438 | [C][C@@][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][C][Ring2][Ring1][#Branch1] |
CCC(C)(C)C(=O)NC/C=C/CNC(=O)c1cccc(COC)c1 | 1,689,377,772 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2] |
CCN(CC(=O)OC)c1ccc(Cl)c(N)n1 | 2,212,784,909 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][N][=N][Ring1][Branch2] |
CC[C@H](C(=O)N[C@@H](C)CNc1cccc(F)c1C#N)N(C)C | 1,108,463,944 | [C][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][#N][N][Branch1][C][C][C] |
C[C@@H](OC(=O)Cc1ccc(F)cn1)C(=O)Nc1cc(F)ccc1F | 795,895,081 | [C][C@@H1][Branch2][Ring1][C][O][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] |
CCCN[C@H](c1ncc(Br)cc1Cl)c1cnnn1C | 2,120,544,433 | [C][C][C][N][C@H1][Branch1][=N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][=C][N][=N][N][Ring1][Branch1][C] |
C[C@H](CC(C)(C)C(=N)NO)N1CC[C@@](C)(O)C1 | 695,864,534 | [C][C@H1][Branch1][#C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=N][N][O][N][C][C][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][#Branch1] |
CC(C)[C@@H]1CN[C@]2(CCC[C@H](N(C)C)C2)O1 | 1,935,987,013 | [C][C][Branch1][C][C][C@@H1][C][N][C@][Branch1][#C][C][C][C][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][O][Ring1][=N] |
CCNC(=O)COCCC1C[C@@H]2CC[C@H](C1)N2 | 718,856,305 | [C][C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1] |
CC[C@H](C)CC(=O)N1CC(F)(F)C[C@@H]1CN | 1,976,197,280 | [C][C][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][C@@H1][Ring1][#Branch1][C][N] |
C[C@H](Cn1cccn1)C(=O)N1CCCC[C@H]1c1cc(NC(=O)c2cc(O)n(C)n2)n[nH]1 | 1,816,121,655 | [C][C@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][O][N][Branch1][C][C][N][=Ring1][#Branch1][=N][NH1][Ring1][#C] |
CCO[C@@H](C)C(=O)N[C@@H]1CN(C(=O)c2cncnc2)C[C@H]1O | 1,489,296,747 | [C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][O] |
O=C(NC1CC1)[C@H](NC[C@@H]1CCN1C1CCCC1)c1ccccc1 | 530,134,994 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C@H1][Branch1][S][N][C][C@@H1][C][C][N][Ring1][Ring2][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1ccnc(N2CC[C@@H]3[C@@H](O)C[C@H]3C2)c1 | 2,249,126,213 | [C][C][C][=C][C][=N][C][Branch1][S][N][C][C][C@@H1][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][#C] |
CON(CC(=O)O)C(=O)N(C)CC[C@H]1C[C@H]1C | 2,215,348,918 | [C][O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C@H1][C][C@H1][Ring1][Ring1][C] |
CCc1cc(C(=O)N2CCC(N3CCC(NC(=O)c4cc(=O)cco4)CC3)CC2)nn1C | 1,834,344,895 | [C][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][C][=C][O][Ring1][#Branch1][C][C][Ring1][S][C][C][Ring2][Ring1][=Branch1][=N][N][Ring2][Ring1][=N][C] |
CCOc1ccc(C(=O)NCc2ccc(C(=O)OC)cc2F)cc1 | 1,437,995,924 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][#Branch2][F][C][=C][Ring2][Ring1][Branch1] |
N[C@@H](C[C@@H](O)Cc1ccc(F)cc1Br)C(F)(F)F | 695,381,931 | [N][C@@H1][Branch2][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cc(O)cc(C(=O)N[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C)c1 | 2,217,369,686 | [C][C][=C][C][Branch1][C][O][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][N][C][=C][Ring2][Ring1][#Branch1] |
CC1(C)CN([C@@H]2CC[C@H]3CNC[C@H]3C2)C(=O)N1 | 2,016,690,972 | [C][C][Branch1][C][C][C][N][Branch1][=C][C@@H1][C][C][C@H1][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2][C][=Branch1][C][=O][N][Ring1][S] |
CC(C)(C)c1nccc(N2CC[C@@]2(C)CO)n1 | 1,947,976,995 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][Branch1][N][N][C][C][C@@][Ring1][Ring2][Branch1][C][C][C][O][=N][Ring1][=N] |
CC1(C[C@H](O)[C@@H]2CC[C@@H](N)C2)CCOCC1 | 1,935,625,465 | [C][C][Branch1][S][C][C@H1][Branch1][C][O][C@@H1][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][C][C][O][C][C][Ring1][#C] |
CCC(C)(C)C(=O)N1CCCC[C@H]1C1CCN(C(=O)c2cc3cc[nH]c3cc2Cl)CC1 | 1,831,390,561 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][C][=C][NH1][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][Cl][C][C][Ring2][Ring1][C] |
CCN[C@H](C)CC(=O)NCC[C@@H]1CCO[C@@H]1C | 1,907,727,272 | [C][C][N][C@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C] |
CC[C@H](C)C(=O)N[C@]12CCC[C@@H]1N(C(=O)c1ccc(F)nc1)CC2 | 1,281,182,754 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@][C][C][C][C@@H1][Ring1][Branch1][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][C][Ring1][P] |
CC(C)[C@@H](CCO)N[C@H]1CCNC2(CCC2)C1 | 2,011,890,769 | [C][C][Branch1][C][C][C@@H1][Branch1][Ring2][C][C][O][N][C@H1][C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][=Branch2] |
C[C@H]1CCN(CC(=O)NC[C@@H](NC(=O)C(N)=O)C(C)(C)C)C1 | 1,739,106,913 | [C][C@H1][C][C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch1] |
COC1CCC(N(C)C[C@H](C)C(=N)N)CC1 | 686,324,405 | [C][O][C][C][C][C][Branch1][#C][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=N][N][C][C][Ring1][=C] |
CC1(C)CN(Cc2ccccc2)CC[C@]1(SC1COC1)C(=O)O | 1,904,814,810 | [C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C@][Ring1][=C][Branch1][Branch2][S][C][C][O][C][Ring1][Ring2][C][=Branch1][C][=O][O] |
Cc1c(F)ccc(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)/C=C/c4cnc[nH]4)C[C@@H]32)c1N | 1,786,948,542 | [C][C][=C][Branch1][C][F][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][/C][=C][/C][=C][N][=C][NH1][Ring1][Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C][=C][Ring2][Ring1][=N][N] |
CC1(C)COC[C@H](CNc2cccc(N)c2)O1 | 1,941,908,453 | [C][C][Branch1][C][C][C][O][C][C@H1][Branch1][=C][C][N][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][O][Ring1][S] |
CC=CC=Cc1nnc([C@@H](O)CCN)o1 | 1,911,840,880 | [C][C][=C][C][=C][C][=N][N][=C][Branch1][Branch2][C@@H1][Branch1][C][O][C][C][N][O][Ring1][#Branch2] |
N[C@H]1CCCCC[C@H]1Nc1cc(C(=O)O)ccn1 | 2,043,943,560 | [N][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=N][Ring1][=Branch2] |
Cc1cc(C(=O)NC[C@H](C)N(C)CCCOc2ccccc2C)no1 | 1,505,864,275 | [C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][Ring2][Ring1][Branch2] |
CCc1cnn(CC)c1[C@@H](NC)[C@@H](C)OC | 1,938,111,809 | [C][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1][C@@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][C][O][C] |
CCCC(C)(C)C(=O)N[C@@H]1CC[C@H]2CN(C(=O)c3cnco3)C[C@H]2C1 | 1,412,146,965 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C@H1][Ring1][N][C][Ring1][S] |
C#CCCCC(=O)NC[C@H]1CCC2(CN(C(=O)Cc3ccon3)C2)O1 | 1,068,562,772 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch2][Ring1][Ring2][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][C][Ring1][N][O][Ring1][S] |
CC(C)Cc1ccccc1CNC(=O)[C@@H]1CCCc2nnn(C)c21 | 2,064,323,248 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Ring1][#Branch2] |
CCNC(=O)c1ccc(N[C@@H]2CN[C@H]2CC)cc1 | 2,076,307,148 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C@@H1][C][N][C@H1][Ring1][Ring2][C][C][C][=C][Ring1][=N] |
COCCOCCNC[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 | 393,850,251 | [C][O][C][C][O][C][C][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1nn(C)cc1[C@H](N)c1cnn(C(C)C)c1 | 2,033,021,680 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2] |
Cc1cnc([C@@H](NC(=O)NNC(=O)NCc2ccc(Cl)cc2)C2CC2)s1 | 175,899,544 | [C][C][=C][N][=C][Branch2][Ring2][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][S][Ring2][Ring1][=Branch2] |
C[C@H](N)[C@@H](C)S(=O)(=O)C[C@H]1[C@H]2CCC[C@H]21 | 1,975,021,538 | [C][C@H1][Branch1][C][N][C@@H1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
C[C@H](CNCCC1COC1)c1ccccn1 | 1,976,923,701 | [C][C@H1][Branch1][O][C][N][C][C][C][C][O][C][Ring1][Ring2][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)NCc2nccn2C(F)F)CC1 | 531,006,910 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][C][Ring2][Ring1][C] |
CC[C@H](CC(F)F)C(=O)NC1(CNC(=O)C2(F)CCCC2)CC1 | 1,432,225,108 | [C][C][C@H1][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Branch1][C][=O][N][C][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=N] |
CC(C)[C@]12CC[C@@](N)(c3c(Cl)cccc3Br)[C@@H]1C2 | 2,058,573,065 | [C][C][Branch1][C][C][C@][C][C][C@@][Branch1][C][N][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Br][C@@H1][Ring1][=C][C][Ring1][#C] |
C[C@@H](NC(=O)N1CCN(c2cc(C3CC3)n[nH]2)CC1)c1ccccc1 | 186,600,402 | [C][C@@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@@H](O)CO[C@@H](C)[C@H](N)C(F)(F)F | 1,892,284,008 | [C][C][C@@H1][Branch1][C][O][C][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][N][C][Branch1][C][F][Branch1][C][F][F] |
CCc1cnc(COC2[C@@H](C)CNC[C@@H]2C)o1 | 2,007,328,431 | [C][C][C][=C][N][=C][Branch1][#C][C][O][C][C@@H1][Branch1][C][C][C][N][C][C@@H1][Ring1][#Branch1][C][O][Ring1][#C] |
Cc1nc[nH]c1CCNC(=O)C[C@]12CCC[C@@H]1C2 | 2,061,606,691 | [C][C][N][=C][NH1][C][=Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CC1(C)CN([C@H](CN)c2ccco2)CC[C@H]1O | 383,841,648 | [C][C][Branch1][C][C][C][N][Branch1][=N][C@H1][Branch1][Ring1][C][N][C][=C][C][=C][O][Ring1][Branch1][C][C][C@H1][Ring1][#C][O] |
O=C(NC[C@H](CO)NC(=O)c1ccc(O)nn1)c1cscn1 | 1,510,873,378 | [O][=C][Branch2][Ring1][Branch2][N][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][N][=N][Ring1][#Branch1][C][=C][S][C][=N][Ring1][Branch1] |
N[C@H]1CCC(=O)N[C@@H]1c1ccncc1Cl | 704,380,520 | [N][C@H1][C][C][C][=Branch1][C][=O][N][C@@H1][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][Cl] |
Cc1noc(C)c1[C@@H](C)C(=O)NCCCN(C)C(=O)[C@@]1(C)C=CCC1 | 1,492,433,571 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1] |
CCSCCCN[C@H]1[C@H]2COCC[C@H]21 | 1,930,475,775 | [C][C][S][C][C][C][N][C@H1][C@H1][C][O][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
COC(=O)[C@@]12CCOC[C@@H]1CN(Cc1nc3cc(C)ccc3s1)C2 | 859,289,093 | [C][O][C][=Branch1][C][=O][C@@][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][C][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring2][Ring1][Ring2] |
CC(C)O[C@H]1CCN(C(=O)[C@@]2(C)CCCN2)C1 | 701,802,390 | [C][C][Branch1][C][C][O][C@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][=N] |
CN(C)C(=O)CNC[C@]1(C)CCN(C(=O)Cn2ccnc2)C1 | 1,402,190,573 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=C] |
COc1ccc([C@@]2(O)CC[C@@H]2OC)c(F)c1 | 724,197,368 | [C][O][C][=C][C][=C][Branch1][N][C@@][Branch1][C][O][C][C][C@@H1][Ring1][Branch1][O][C][C][Branch1][C][F][=C][Ring1][=C] |
CCS(=O)(=O)NCCN1CC[C@H](c2ccccc2)c2ccccc21 | 1,473,706,668 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S] |
C[C@@H]1CCCC[C@@H]1OCC[C@](C)(N)CO | 82,900,282 | [C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][C][C][C@][Branch1][C][C][Branch1][C][N][C][O] |
CC[C@@H](N)CN[C@@H](C)c1ccc2nc(O)[nH]c2c1 | 2,028,031,084 | [C][C][C@@H1][Branch1][C][N][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Branch1][C][O][NH1][C][Ring1][=Branch1][=C][Ring1][#Branch2] |
COc1cc(CN[C@H](C(=O)O)c2c(F)cccc2F)cc(OC)c1 | 426,741,531 | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] |
COCCN(CCOC)C1CN(C(=O)c2ccc(=O)n(C)c2)C1 | 898,254,727 | [C][O][C][C][N][Branch1][Branch1][C][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][Ring1][=C] |
C[C@H](N)CN(C(=O)N1CCCCC1)C1CC1 | 692,098,488 | [C][C@H1][Branch1][C][N][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] |
CCS(=O)(=O)CC(=O)NC[C@H]1CCCN1[C@H](C)C(=O)NC | 1,372,578,807 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Ring1][Branch1][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C] |
CN1CCN(C[C@H](NC(=O)C(=O)N2CCO[C@@H](C3CCCCC3)C2)c2ccccc2)CC1 | 550,673,927 | [C][N][C][C][N][Branch2][Ring2][=Branch2][C][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#C] |
CN(Cc1ccoc1CN)Cc1cncn1C | 1,944,727,057 | [C][N][Branch1][O][C][C][C][=C][O][C][=Ring1][Branch1][C][N][C][C][=C][N][=C][N][Ring1][Branch1][C] |
O=C(N[C@H]1CCOc2c(-c3ccccc3)cccc21)c1cccc(-c2noc(C3CC3)n2)c1 | 463,598,382 | [O][=C][Branch2][Ring1][#Branch2][N][C@H1][C][C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][N][Ring1][S][C][=C][C][=C][C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring1][=C] |
CC[C@](C)(COC)NC(=O)[C@@H](N)C1CCCC1 | 2,014,277,194 | [C][C][C@][Branch1][C][C][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][C][C][C][Ring1][Branch1] |
COC(=O)c1cccc(NC(=O)C(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)c1 | 515,940,461 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][Ring2][Ring1][O] |
C[C@H](O)[C@H](NS(=O)(=O)c1cccs1)C(=O)NCc1cccc(CN2CCCC2)c1 | 1,543,686,780 | [C][C@H1][Branch1][C][O][C@H1][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][=C][Ring1][N] |
N[C@H](CCN1C(=O)[C@H]2C[C@H]2C1=O)c1ccccc1 | 122,957,862 | [N][C@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cn1ccnc1C(=O)CC(F)(F)C(F)F | 400,510,921 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F] |
Cc1nn(C(C)(C)C)c2nc(C(C)C)cc(C(=O)Nc3ccc(F)cc3OCC(F)F)c12 | 622,484,061 | [C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][Branch1][C][F][F][=C][Ring2][Ring1][#C][Ring2][Ring1][Branch2] |
CCN(CC)[C@H](C)Cn1c([C@@H]2CCC(=O)N2)nnc1N1CCCN(C(=O)C2CC2)CC1 | 1,501,800,354 | [C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][Branch1][O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] |
COc1ccccc1CCNC(=O)CSCc1nc(-c2ccccc2Cl)cs1 | 478,670,005 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][N] |
CN(C[C@H]1CCCOCC1)[C@@H]1CNC12CCC2 | 2,026,036,847 | [C][N][Branch1][O][C][C@H1][C][C][C][O][C][C][Ring1][#Branch1][C@@H1][C][N][C][Ring1][Ring2][C][C][C][Ring1][Ring2] |
O=C1NCC[C@H]1CCN[C@H]1C=CCCCC1 | 1,939,709,209 | [O][=C][N][C][C][C@H1][Ring1][Branch1][C][C][N][C@H1][C][=C][C][C][C][C][Ring1][#Branch1] |
CC(C)S(=O)(=O)[C@@H]1CCC(=O)[C@@H]1C | 83,002,698 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C] |
CC1(C)[C@@H](CNC[C@H]2CC3CCC2CC3)CCN1Cc1ccccc1 | 2,044,801,087 | [C][C][Branch1][C][C][C@@H1][Branch1][S][C][N][C][C@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][C][C][N][Ring1][P][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCOc1ncccc1Cn1c(CC(C)C)nnc1N1CC[C@@](C)(N2CCOCC2)C1 | 1,728,229,683 | [C][C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=Branch2][N][C][C][C@@][Branch1][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N] |
COC(=O)CCCOc1ccc(NC(=O)C(=O)N2CC(=O)NC(=O)C23CCCCC3)cc1 | 527,096,686 | [C][O][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] |
C[C@H](N)Cc1ccncc1N1CCCC1 | 1,935,433,811 | [C][C@H1][Branch1][C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1] |
C[C@@H](N=c1cc[nH]cc1C#N)[C@@H](C)NC(=O)c1cc2n(n1)CCO2 | 1,113,361,217 | [C][C@@H1][Branch1][N][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][C][#N][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][O][Ring1][=Branch1] |
CCO[C@@H](C(=O)NCC1(NC(=O)c2ccoc2C)CC1)C1CCCC1 | 1,393,749,907 | [C][C][O][C@@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][N][C][C][C][C][C][Ring1][Branch1] |
O[C@H](CCC1CC1)[C@@]12CCOC[C@H]1CNC2 | 715,595,986 | [O][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][C@@][C][C][O][C][C@H1][Ring1][=Branch1][C][N][C][Ring1][=Branch2] |
CC(C)n1ccc(C[C@@H](O)c2cncnc2)n1 | 229,839,558 | [C][C][Branch1][C][C][N][C][=C][C][Branch1][=C][C][C@@H1][Branch1][C][O][C][=C][N][=C][N][=C][Ring1][=Branch1][=N][Ring1][=C] |
CC(C)SCC(=O)N[C@@H]1C[C@H]2CC[C@@H]1N2C(=O)CCC1(C)CC1 | 1,385,209,040 | [C][C][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
CCc1ccc([C@@H](C)NC(=O)c2nn(C)nc2Br)cc1 | 1,964,838,466 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br][C][=C][Ring2][Ring1][C] |