smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN(C(=O)c1cc(NC(=O)N(C)[C@H]2CCCC[C@H]2C(F)(F)F)ccc1Cl)C(C)C | 463,691,605 | [C][C][N][Branch2][Ring2][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring2][Ring1][Branch1][Cl][C][Branch1][C][C][C] |
C[C@H](CNCc1cnn(C)n1)CNC(=O)c1cn(C)c(O)n1 | 1,438,524,397 | [C][C@H1][Branch1][=C][C][N][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][O][=N][Ring1][#Branch1] |
CSC1CC(N=c2cc(C)[nH]cc2CO)C1 | 1,975,663,536 | [C][S][C][C][C][Branch1][#C][N][=C][C][=C][Branch1][C][C][NH1][C][=C][Ring1][#Branch1][C][O][C][Ring1][=C] |
Cn1ncc(Cl)c1C(=O)NCC1CN(C(=O)c2cc(C#N)c[nH]2)C1 | 1,002,078,846 | [C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][NH1][Ring1][#Branch1][C][Ring1][=N] |
O[C@H](C[C@@H]1CCC1(F)F)[C@@]12CC[C@@H](CN1)C2 | 1,899,499,423 | [O][C@H1][Branch1][N][C][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][F][F][C@@][C][C][C@@H1][Branch1][Branch1][C][N][Ring1][=Branch1][C][Ring1][#Branch1] |
CCCCNC(=O)[C@@H]1CCCN(c2nnc(Cc3ccc(F)cc3)n2C[C@@H](C)N(C)C)C1 | 1,709,658,354 | [C][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][=N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][C][Ring2][Ring1][=Branch2] |
O=C1COC[C@@H](C[C@@H]2CN(C(=O)C(=O)NCc3c(F)cc(F)cc3F)c3ccccc32)N1 | 485,454,575 | [O][=C][C][O][C][C@@H1][Branch2][Ring2][N][C][C@@H1][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2][N][Ring2][Ring1][#C] |
CCN(CCN(CC)C1(CN)C[C@@H]2C[C@H]2C1)C(=O)OC(C)(C)C | 1,990,474,551 | [C][C][N][Branch2][Ring1][=Branch1][C][C][N][Branch1][Ring1][C][C][C][Branch1][Ring1][C][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@H]1CO[C@H](C)CN1[C@]1(CN)CS(=O)(=O)N(C)C1(C)C | 2,151,146,253 | [C][C@H1][C][O][C@H1][Branch1][C][C][C][N][Ring1][#Branch1][C@][Branch1][Ring1][C][N][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][Branch1][C][C][C] |
CC[C@H]1C(=O)NCCN1c1nnc(CC2CCCC2)n1C[C@H](c1cccs1)N(C)C | 1,727,656,581 | [C][C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][Ring1][O][C][C@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C] |
Cc1ncc(CN2CC[C@H]2CN(C)C(=O)[C@@H](C)c2cccnc2)s1 | 1,479,261,551 | [C][C][=N][C][=C][Branch2][Ring1][=N][C][N][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring2][Ring1][#Branch1] |
c1cc(OC[C@@H]2CCCO2)ccc1CN1CCCc2n[nH]cc2C1 | 664,861,611 | [C][=C][C][Branch1][#Branch2][O][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][=N][C][N][C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][Ring1][#Branch2] |
CC(=O)CCCN1CCNC(=O)[C@H]1C(C)(C)C | 2,019,796,074 | [C][C][=Branch1][C][=O][C][C][C][N][C][C][N][C][=Branch1][C][=O][C@H1][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CC(=O)NC(C)(C)C(=O)NC1CN(C(=O)c2cnc(C)cn2)C1 | 1,416,021,266 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][Ring1][=N] |
COC(=O)c1cccc(NC(=O)N2CCC[C@H](NC(=O)CCCOc3ccccc3)C2)c1 | 585,885,581 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][N] |
O=C(NC/C=C\CNCC1CC(F)(F)C1)c1cc(F)cc(F)c1 | 1,321,377,205 | [O][=C][Branch2][Ring1][Ring2][N][C][/C][=C][\C][N][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] |
CO[C@@H]1CCCC[C@H]1N[C@H]1CCN[C@H](C)C1 | 1,935,978,951 | [C][O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C@H1][C][C][N][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
CC[C@@H](C)C(=O)N[C@H]1CN(Cc2ccc3c(c2)OCCO3)CC1(C)C | 1,425,292,281 | [C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring1][S][Branch1][C][C][C] |
CC1(C)C[C@@]1(C)CN[C@@H](CO)CCCO | 1,928,823,990 | [C][C][Branch1][C][C][C][C@@][Ring1][Ring2][Branch1][C][C][C][N][C@@H1][Branch1][Ring1][C][O][C][C][C][O] |
Cc1ccc([C@@H]2C[C@@H](C)CCN2C(=O)[C@H]2CCCN(C(=O)c3cccc4ccccc34)C2)o1 | 440,668,985 | [C][C][=C][C][=C][Branch2][Ring2][=C][C@@H1][C][C@@H1][Branch1][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring2][Ring1][C][O][Ring2][Ring1][S] |
O=C(Nc1nc(C2CCOCC2)cs1)c1ccnc2[nH]ncc12 | 2,062,606,126 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=N][C][NH1][N][=C][C][Ring1][=Branch2][=Ring1][Branch1] |
CCN[C@@H](Cc1cccc(C)c1Br)CN1CCOCC1 | 2,144,190,092 | [C][C][N][C@@H1][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Br][C][N][C][C][O][C][C][Ring1][=Branch1] |
CCN(C[C@@H]1C[C@@H](F)CN1)C[C@@H]1CCCO1 | 1,938,635,301 | [C][C][N][Branch1][N][C][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][C@@H1][C][C][C][O][Ring1][Branch1] |
CC[C@@H](C1CNC1)N1CCC(n2ccnc2)CC1 | 2,051,127,202 | [C][C][C@@H1][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][N][C][C][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring1][O] |
COc1ccc(I)c(NC(=O)C(=O)N[C@H]2CCC[C@]2(C)CO)c1 | 494,372,596 | [C][O][C][=C][C][=C][Branch1][C][I][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][O][=C][Ring2][Ring1][Branch1] |
CCn1c(N2CCC[C@H](C(=O)NC)C2)nnc1C(C)(C)C#N | 1,772,183,038 | [C][C][N][C][Branch1][P][N][C][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#Branch2][=N][N][=C][Ring1][#C][C][Branch1][C][C][Branch1][C][C][C][#N] |
CO[C@H](Cn1c(N2C[C@H](C)C(F)(F)[C@H](C)C2)nnc1[C@@]1(OC(C)C)CCOC1)C1CC1 | 1,315,231,720 | [C][O][C@H1][Branch2][Ring2][#C][C][N][C][Branch2][Ring1][Branch1][N][C][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][C][C][Ring1][#Branch2][=N][N][=C][Ring1][#C][C@@][Branch1][#Branch1][O][C][Branch1][C][C][C][C][C][O][C][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
CC[C@@H](C(=O)OC)N(c1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)NC)cc1 | 461,109,892 | [C][C][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][Ring1][O] |
CCCc1nc(CN2C[C@H](C)CC2=O)no1 | 1,975,363,602 | [C][C][C][C][=N][C][Branch1][=N][C][N][C][C@H1][Branch1][C][C][C][C][Ring1][=Branch1][=O][=N][O][Ring1][=N] |
CN(c1nnc(C(C)(C)C)s1)C1(CO)CC1 | 1,994,535,968 | [C][N][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][C][Branch1][Ring1][C][O][C][C][Ring1][Branch1] |
Cc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4[nH]c(=O)ccc4c3)CC2)cc1F | 20,509,101 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][=N][F] |
COCCN(CC(=O)Nc1c(C)cccc1C)C(=O)CN1CCS[C@@H]2COCC[C@@H]21 | 487,914,351 | [C][O][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][N][C][C][S][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][Ring1][#Branch2] |
CC1(C)CC[C@H]1[C@@](C)(O)Cc1cc(Br)ccc1Cl | 2,068,277,106 | [C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch1][C@@][Branch1][C][C][Branch1][C][O][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl] |
Cc1ccc(Cn2cc(C3(F)COC3)nn2)cc1 | 656,433,738 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=C][Branch1][#Branch2][C][Branch1][C][F][C][O][C][Ring1][Branch1][N][=N][Ring1][#Branch2][C][=C][Ring1][P] |
Cn1c(SCc2cc(Br)ccc2OC(F)F)nnc1-c1ccc(F)cc1 | 506,613,368 | [C][N][C][Branch2][Ring1][Ring2][S][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][F][F][=N][N][=C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCOc1ccc(Cn2c([C@H](C)OCCOC)nnc2N2CCOCC3(CC3)C2)cc1 | 1,710,528,490 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][N][C][Branch1][#Branch2][C@H1][Branch1][C][C][O][C][C][O][C][=N][N][=C][Ring1][N][N][C][C][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][N] |
CCc1cc2nc(-c3cccc(C(F)(F)F)c3F)cc(Cl)n2n1 | 2,081,337,199 | [C][C][C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][F][C][=C][Branch1][C][Cl][N][Ring2][Ring1][C][N][=Ring2][Ring1][Branch1] |
C[C@H]1CSC[C@]1(N)c1ccnn1C1CC1 | 1,930,201,332 | [C][C@H1][C][S][C][C@][Ring1][Branch1][Branch1][C][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
C#CCNC(=O)CN1C[C@@H](NC(=O)c2sccc2COC)[C@H](C)C1 | 1,210,269,462 | [C][#C][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][O][C][C@H1][Branch1][C][C][C][Ring1][P] |
CC[C@H](C)n1ccc(CN2CC[C@@]2(C)CO)n1 | 1,947,988,242 | [C][C][C@H1][Branch1][C][C][N][C][=C][C][Branch1][=N][C][N][C][C][C@@][Ring1][Ring2][Branch1][C][C][C][O][=N][Ring1][=N] |
COC(C)(C)CN(C)[C@@H]1CCCC12CNC2 | 1,918,302,620 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C@@H1][C][C][C][C][Ring1][Branch1][C][N][C][Ring1][Ring2] |
O[C@H]1CCCC[C@@H]1N[C@H]1C[C@@H](n2cccn2)C1 | 1,908,678,925 | [O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C@H1][C][C@@H1][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2] |
Cc1ccc(N2CCN[C@H](C)CC2)cc1N | 84,491,947 | [C][C][=C][C][=C][Branch1][=N][N][C][C][N][C@H1][Branch1][C][C][C][C][Ring1][Branch2][C][=C][Ring1][=C][N] |
C[C@@H](C(=O)Nc1nc2c(s1)C[C@H](NC(=O)Cc1cnc[nH]1)CC2)n1cccc1C=O | 1,815,383,406 | [C][C@@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][S][N][C][=C][C][=C][Ring1][Branch1][C][=O] |
Cc1ccc(S(N)(=O)=O)cc1NC(=O)CN(C)Cc1cccc(F)c1 | 161,134,577 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CN(c1c(Br)cccc1C(=N)N)[C@@H]1CCOCC1(C)C | 2,285,183,065 | [C][N][Branch1][P][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][N][C@@H1][C][C][O][C][C][Ring1][=Branch1][Branch1][C][C][C] |
O=C(NCc1ccnc(N2CCCCC2)c1)[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@H]21 | 630,765,273 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1] |
CN1CCN(Cc2ccccc2)[C@H](CNC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C1 | 1,647,782,243 | [C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring2][Ring1][=C] |
CCN(C)C1CN([C@@H](C)CCC(N)=S)C1 | 1,961,180,860 | [C][C][N][Branch1][C][C][C][C][N][Branch1][N][C@@H1][Branch1][C][C][C][C][C][Branch1][C][N][=S][C][Ring1][O] |
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N([C@H](CN)C(C)(C)NC(=O)OC(C)(C)C)C1 | 1,990,507,395 | [C][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Branch1][C][C][N][Branch2][Ring1][O][C@H1][Branch1][Ring1][C][N][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][=N] |
CC[C@@H]1C[C@H]1C(=O)N1CCC(CN(C)C(=O)Cc2ccco2)CC1 | 1,374,510,701 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][P] |
CN1C(=O)N(Cc2ccc(-c3ccncc3)cc2)C(=O)[C@@H]1c1ccc(Cl)c(Cl)c1 | 431,270,524 | [C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] |
C[C@H](CC(N)=O)C(=O)NC[C@@H]1CCN1C(=O)c1cncnc1O | 1,410,639,069 | [C][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][O] |
CC[C@H](CNC(=O)[C@@H]1CC12CCC2)NCc1nc2ccccc2n1C | 1,378,283,681 | [C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C] |
O=C(c1cccc2c[nH]nc12)N1CC2(CC2)C[C@H]1CBr | 2,238,734,124 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][NH1][N][=C][Ring1][=Branch2][Ring1][Branch1][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C@H1][Ring1][#Branch1][C][Br] |
CC[C@@H](C)CCC(=O)N(CCN(C)C(=O)[C@]1(C)CCOC1)C(C)C | 1,452,042,480 | [C][C][C@@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][O][C][Ring1][=Branch1][C][Branch1][C][C][C] |
Nc1ccc(S[C@@H]2CCCCNC2=O)nc1 | 37,191,792 | [N][C][=C][C][=C][Branch1][N][S][C@@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][N][=C][Ring1][#C] |
Cc1nscc1C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3nn[nH]c3C(F)(F)F)C[C@@H]21 | 1,785,800,680 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][N][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2] |
C[C@@](CNC(=O)CCC(F)F)(NC(=O)/C=C\c1ccco1)C1CC1 | 1,499,563,485 | [C][C@@][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)NC1(CC(=O)OCC[C@@H]2CCCC2=O)CC1 | 850,314,033 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][P][C][C][=Branch1][C][=O][O][C][C][C@@H1][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][#C] |
CN[C@@H](C[C@@H]1CCCN1C(=O)OC(C)(C)C)c1cnnn1C1CC1 | 1,948,334,664 | [C][N][C@@H1][Branch2][Ring1][=Branch1][C][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCOC1(C(=O)N2CCC(OC[C@H]3CCCCO3)CC2)CCC1 | 612,037,527 | [C][C][O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][Ring1][=C][C][C][C][Ring2][Ring1][Ring2] |
Cc1cnc(CN(CCNC(=O)[C@@]2(C)CCC[C@H]2C)C2CC2)nc1 | 1,372,865,198 | [C][C][=C][N][=C][Branch2][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][#Branch1] |
CN[C@H]1C[C@@H](CN[C@H](C)c2cnsc2)C1 | 1,958,877,540 | [C][N][C@H1][C][C@@H1][Branch1][=C][C][N][C@H1][Branch1][C][C][C][C][=N][S][C][=Ring1][Branch1][C][Ring1][=N] |
Cc1nc(C)c(C(=O)NC2(CNC(=O)[C@@H](C)C(C)C)CCCCC2)[nH]1 | 1,426,947,643 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][C][C][C][Ring1][#C][NH1][Ring2][Ring1][Branch2] |
CNC1CCN(C(=O)[C@@H]2C[C@@H]2C2CC2)CC1 | 237,121,860 | [C][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1][C][C][Ring1][=C] |
O=C(CCn1cnc(C2CCC2)n1)N1CCCC1 | 2,053,473,402 | [O][=C][Branch2][Ring1][C][C][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][N][C][C][C][C][Ring1][Branch1] |
C[C@@H](CC(=O)N1CC2(CCCN2C(=O)[C@@H](F)Br)C1)c1ccccc1 | 1,845,219,796 | [C][C@@H1][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][S][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][F][Br][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
N[C@H](COCC(F)F)c1ccn2nccc2n1 | 2,253,089,997 | [N][C@H1][Branch1][=Branch2][C][O][C][C][Branch1][C][F][F][C][C][=C][N][N][=C][C][=C][Ring1][Branch1][N][=Ring1][=Branch2] |
CCn1ccc([C@H](NC)[C@@H](O)CC(C)C)n1 | 2,243,941,583 | [C][C][N][C][=C][C][Branch1][S][C@H1][Branch1][Ring1][N][C][C@@H1][Branch1][C][O][C][C][Branch1][C][C][C][=N][Ring1][=C] |
C[C@H]([C@@H]1CCCOC1)N1C[C@H]2CC[C@@]2(N)C1 | 1,980,215,111 | [C][C@H1][Branch1][=Branch2][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][C][C@H1][C][C][C@@][Ring1][Ring2][Branch1][C][N][C][Ring1][Branch2] |
Cc1ccn(CC2(O)C[C@@H]3CC[C@H](C2)N3)c1 | 2,211,149,446 | [C][C][C][=C][N][Branch2][Ring1][Ring1][C][C][Branch1][C][O][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=Ring1][#C] |
CC(C)OCCCCNC[C@@H]1C[C@@H]1C(=O)O | 1,936,081,413 | [C][C][Branch1][C][C][O][C][C][C][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O] |
CC(C)C[C@@H]1CNCC[C@H]1NCc1ncccn1 | 1,964,685,495 | [C][C][Branch1][C][C][C][C@@H1][C][N][C][C][C@H1][Ring1][=Branch1][N][C][C][=N][C][=C][C][=N][Ring1][=Branch1] |
CNC(=O)C(C)(C)Cn1c([C@H]2CCCO2)nnc1N1C[C@H](C)C[C@H]1c1cccc(OC)c1 | 1,517,445,143 | [C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C@H1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] |
CCc1nnc(N2CCC(C(=O)NCC(F)(F)F)CC2)n1Cc1ccc(C)cc1F | 1,744,614,798 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][F] |
CCC1CCC(C(=O)O)(N2C[C@H](O)[C@H]2C)CC1 | 2,304,620,752 | [C][C][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][O][N][C][C@H1][Branch1][C][O][C@H1][Ring1][Branch1][C][C][C][Ring1][#C] |
O[C@H]1C=CCN(CCSC(F)(F)F)C1 | 1,956,266,481 | [O][C@H1][C][=C][C][N][Branch1][N][C][C][S][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] |
CCN(CC=C(Cl)Cl)CCCNC(=O)[C@H]1CCCOCC1 | 1,316,890,382 | [C][C][N][Branch1][Branch2][C][C][=C][Branch1][C][Cl][Cl][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][C][C][Ring1][#Branch1] |
CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)F | 115,393,599 | [C][N][C][=Branch1][C][=O][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][F] |
c1cc2c(cc1CNC[C@]13COC[C@@H]1C3)COC2 | 2,038,461,542 | [C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][N][C][C@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][C][O][C][Ring1][S] |
C#CCCCCC(=O)N1CCC[C@@H](NCC(=O)NCC2CC2)C1 | 1,207,861,077 | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=C][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][#C] |
C[C@@]1(C(N)=O)CCN(C(=O)[C@@]23CCC(=O)N2c2ccccc2C(=O)N3Cc2ccccc2)C1 | 478,564,607 | [C][C@@][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C@@][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][S] |
Cc1c(C(=O)N[C@H]2CCCC[C@@H]2CNCCC(F)(F)F)cnn1C | 1,498,475,081 | [C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=N][N][Ring2][Ring1][=Branch1][C] |
COC(=O)c1sc(S(=O)(=O)N2CCC(C(=O)N3CCC3)CC2)c(C(=O)OC)c1C | 609,479,618 | [C][O][C][=Branch1][C][=O][C][S][C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][C][Ring1][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=Ring2][Ring1][Branch2][C] |
Cc1ccc(S(=O)(=O)NC[C@H](NC(=O)N2CC[C@@](O)(CC#N)C2)c2ccccc2)c(C)c1 | 1,632,530,238 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][O][Branch1][Ring2][C][C][#N][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][#C] |
OCc1nsc(-n2ncc3ccccc32)n1 | 1,985,613,544 | [O][C][C][=N][S][C][Branch1][=C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring1][=C] |
CC(C)c1ncn(-c2cc(C(=O)O)ccc2N)n1 | 310,961,777 | [C][C][Branch1][C][C][C][N][=C][N][Branch1][P][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring1][=Branch2][N][N][=Ring1][#C] |
CCNc1ncnc2c1cnn2C | 1,576,824 | [C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C] |
C[C@H](CN[C@@H]1CCCC[C@H]1C(C)(C)C)CN(C)C(=O)OC(C)(C)C | 310,050,919 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(c1cnn2cccnc12)N1CCN(c2nc3ccc(Br)cc3s2)CC1 | 1,848,715,218 | [O][=C][Branch1][=C][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][N][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][C][Ring1][S] |
C[C@H]1C[C@@H](NC(=O)OC(C)(C)C)CN1[C@@]1(CN)CC[C@@H](C)SC1 | 1,990,462,105 | [C][C@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][N][Ring1][=N][C@@][Branch1][Ring1][C][N][C][C][C@@H1][Branch1][C][C][S][C][Ring1][=Branch2] |
C[C@H]1CC[C@H](Cn2c(CN3CCCC3=O)nnc2N2CC=CCC2)C1 | 1,512,078,908 | [C][C@H1][C][C][C@H1][Branch2][Ring1][N][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C][=C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
N=C(N)c1ccc(O[C@@H]2CCC(F)(F)C2)nc1 | 2,216,391,508 | [N][=C][Branch1][C][N][C][=C][C][=C][Branch1][#C][O][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][N][=C][Ring1][=C] |
Cc1cncc(C)c1C(=O)NC[C@@]1(C)CCN(C(=O)C(C)(C)C)C1 | 1,390,329,137 | [C][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
C[C@H]1CN(c2ccccc2NC(=O)N[C@H](C)c2ccc(Br)s2)C[C@@H](C)O1 | 443,570,279 | [C][C@H1][C][N][Branch2][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][=Branch2] |
C[C@@H]1CN(C(=O)C2([S@@](C)=O)CCN(C(=O)OC(C)(C)C)CC2)CCc2ccccc21 | 1,632,074,397 | [C][C@@H1][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=N] |
COc1ccc(C2=COc3cc(O)cc(O)c3[C@]23CC(=O)c2ccc4c(c2O3)CCCC4)cc1 | 587,531,115 | [C][O][C][=C][C][=C][Branch2][Ring2][=N][C][=C][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C@][Ring1][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][#Branch1][=C][Ring1][=Branch1][O][Ring1][O][C][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][S] |
NC[C@@H]1CCCC[C@H]1N1CCC2CC1(CO)C2 | 2,299,801,108 | [N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1][Branch1][Ring1][C][O][C][Ring1][=Branch1] |
CC(C)c1noc(CCC(=O)N2CCC[C@@H](NCC#N)C2)n1 | 999,845,152 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][Branch1][N][C][C][#N][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] |