smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H](O)C1CN(c2cc(C(F)(F)F)nn2C)C1 | 2,214,120,959 | [C][C@@H1][Branch1][C][O][C][C][N][Branch2][Ring1][Ring1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][Ring1][=C] |
CN[C@@H](Cc1ccnn1C)CC1CC(F)C1 | 1,937,974,576 | [C][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Branch1][C][F][C][Ring1][Branch1] |
O=C(CN1CCOC1=O)O[C@@H]1CCCN(C(=O)C2CC2)C1=O | 1,854,443,136 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][Ring1][Branch1][=O][O][C@@H1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][O][=O] |
CCOC(=O)CN(C(=O)[C@H]1CCc2ccc(OC)cc21)C1CCC1 | 432,176,588 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][Ring1][O][C][C][C][C][Ring1][Ring2] |
C#CCN1CCC(C(=O)N(CCCO)Cc2ccccc2)CC1 | 268,984,453 | [C][#C][C][N][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
C[C@@H](NC(=O)C=C1CCC1)[C@@H](C)NC(=O)c1cccnc1C(F)F | 1,718,094,037 | [C][C@@H1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][F] |
COCCNS(=O)(=O)c1ccc(CNC(=O)N2CCC(CCN(C)C)CC2)cc1 | 615,701,300 | [C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Branch1] |
CCN[C@@H](CC=C(C)CC)CC[C@H](CC)NC(=O)OC(C)(C)C | 1,900,856,955 | [C][C][N][C@@H1][Branch1][=Branch2][C][C][=C][Branch1][C][C][C][C][C][C][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COC[C@@H]1C[C@H]1CN(C)[C@H](C)CCC(=N)NO | 1,909,179,677 | [C][O][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=N][N][O] |
O=C(c1ccc(O)nc1)N1CC[C@]2(C1)CN(C(=O)[C@@H]1COc3ccccc3O1)CCO2 | 1,780,254,063 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][N][C][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1] |
CC[C@@H](CN(C)CCc1ncc(C)s1)NC | 1,980,807,696 | [C][C][C@@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][N][C] |
COC(OC)[C@@](C)(CN)N1CCC2(CCC2)C1 | 380,493,996 | [C][O][C][Branch1][Ring1][O][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
N#Cc1c[nH]c(C(=O)N[C@H]2CCN(c3cc(F)ncn3)C[C@H]2O)c1 | 1,051,656,457 | [N][#C][C][=C][NH1][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][=C][C][Branch1][C][F][=N][C][=N][Ring1][#Branch1][C][C@H1][Ring1][=N][O][=C][Ring2][Ring1][=Branch1] |
O=C(NC[C@H](O)CNC(=O)c1ncc[nH]1)c1ccc(O)nc1 | 1,376,606,965 | [O][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1] |
Cc1csc(C(=O)N[C@H]2CC3(CCC3)[C@@H]2O)c1Br | 2,084,802,687 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C@@H1][Ring1][#Branch1][O][=C][Ring1][S][Br] |
Cc1ccccc1OCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)CC(=O)OC(C)(C)C | 1,793,589,333 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(C[C@@]12COC[C@H]1C2)c1ccccc1C(=N)N | 689,307,885 | [C][N][Branch1][N][C][C@@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=N][N] |
Clc1ccc(CO[C@@H]2C[C@H]3C[C@H]2[C@H]2C[C@H]23)cc1Br | 2,047,948,432 | [Cl][C][=C][C][=C][Branch1][P][C][O][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring1][S][Br] |
CCOCC(=O)NCC1[C@@H]2CN(C(=O)c3cnn(C)c3)C[C@@H]12 | 1,412,065,790 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][=N] |
Cc1cc(C)c([C@@]2(C)NC(=O)NC2=O)c(C)c1 | 57,520,536 | [C][C][=C][C][Branch1][C][C][=C][Branch1][#C][C@@][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][Branch1][C][C][=C][Ring1][S] |
CC1(C)CNC[C@@H]1[C@H](O)c1ccnn1C1CCC1 | 724,480,581 | [C][C][Branch1][C][C][C][N][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
CCN(CCC#N)C(=O)C(=O)N[C@H](C1CCCC1)C(F)(F)F | 411,391,386 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CC(F)(F)C(=O)N[C@H](CO)CNC(=O)C1CCC(O)CC1 | 1,425,347,805 | [C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CCc2c(cccc2NC(=O)c2[nH]c3ccccc3c2Cl)C1 | 734,135,302 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][Ring2][Ring1][#Branch1] |
CC(C)C1(C[C@@H](N)[C@@](C)(O)c2cc(Cl)sc2Cl)CCC1 | 2,192,014,773 | [C][C][Branch1][C][C][C][Branch2][Ring1][Branch2][C][C@@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][C][O][C][C][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][Cl][C][C][C][Ring1][P] |
CC[C@@H](CN(CC)C(=O)C(=O)Nc1nc(-c2ccc(C)s2)cs1)c1ccccc1 | 500,711,136 | [C][C][C@@H1][Branch2][Ring2][Ring1][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=N][C][Branch1][O][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][=C][S][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COCc1nc(=NS(=O)(=O)C[C@H]2CCCCN2)n(C)[nH]1 | 2,205,720,186 | [C][O][C][C][=N][C][=Branch2][Ring1][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][C][N][Ring1][=Branch1][N][Branch1][C][C][NH1][Ring1][P] |
C[C@H](O)CCCN1C[C@@](C)(C(F)F)CC1=O | 1,982,225,504 | [C][C@H1][Branch1][C][O][C][C][C][N][C][C@@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch2][=O] |
CC[C@@H](N[C@@H](CNC(=O)C12CCN(CC1)C2)C1CC1)c1ccccc1 | 1,370,268,616 | [C][C][C@@H1][Branch2][Ring1][=C][N][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCCCN[C@@H]1CCC[C@@H]2CN(C(=O)Cc3ccc(C)nc3)C[C@H]21 | 1,486,164,513 | [C][C][C][C][N][C@@H1][C][C][C][C@@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C@H1][Ring1][#C][Ring2][Ring1][Ring1] |
C[C@@H]1CC[C@@H](CN2CN[C@H](C)C2=O)S1 | 1,931,561,340 | [C][C@@H1][C][C][C@@H1][Branch1][=N][C][N][C][N][C@H1][Branch1][C][C][C][Ring1][=Branch1][=O][S][Ring1][=N] |
COc1ccc([C@H](NC(=O)Nc2cccc(NC(=O)N(C)C)c2C)c2ccccc2)cc1 | 684,242,206 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C@H1][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] |
COc1ncc(C)cc1NC[C@@H]1C[C@@H]2NCC[C@H]21 | 2,084,837,455 | [C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C@@H1][C][C@@H1][N][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
C[C@@H]1C[C@@H]1CCNC(=O)N1[C@H](C)CNC[C@H]1C | 2,016,831,499 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C@H1][Ring1][#Branch1][C] |
CC[C@H](CC(F)(F)F)C(=O)N(CC)[C@H](C)CNC(=O)C(F)F | 1,445,260,350 | [C][C][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][F] |
CCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12 | 63,539,829 | [C][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][C][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][P][=C][S][C][Ring2][Ring1][O][=Ring2][Ring1][=Branch1] |
COc1ccc(Br)c(N2CC(n3nc(C)cc3C)C2)n1 | 2,280,509,924 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][N][C][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][Ring1][O][=N][Ring2][Ring1][C] |
Cc1ccccc1[C@]1(C)OC[C@@H](CN)O1 | 134,983,467 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Branch1][C][C][O][C][C@@H1][Branch1][Ring1][C][N][O][Ring1][Branch2] |
CCC(CC)CC(=O)N1CC=C(CNC(=O)[C@@H](OC)C2CC2)CC1 | 1,488,620,341 | [C][C][C][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][S] |
C[C@@H](NC[C@@H]1CCCS1)c1ncon1 | 715,839,442 | [C][C@@H1][Branch1][#Branch2][N][C][C@@H1][C][C][C][S][Ring1][Branch1][C][N][=C][O][N][=Ring1][Branch1] |
CCCCC(=O)N[C@@H]1COC2(C1)CN(Cc1cccc(OC)c1C)C2 | 1,447,409,270 | [C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][#C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][C][Ring1][#C] |
COC(=O)N(C)CCNC(=O)/C(C#N)=C/c1cnn(C)c1 | 855,944,715 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CCCN1CC[C@H](CNC[C@@H]2[C@@H]3COC[C@@H]32)C1 | 2,015,092,747 | [C][C][C][N][C][C][C@H1][Branch1][=C][C][N][C][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=C] |
C[C@@H](CC(N)=O)C(=O)N1CC(NC(=O)[C@]23CCC[C@H]2OCC3)C1 | 1,374,721,856 | [C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@][C][C][C][C@H1][Ring1][Branch1][O][C][C][Ring1][Branch2][C][Ring1][#C] |
CC[S@@](=O)CCn1c(Cc2c[nH]c3ccccc23)nnc1N1CCS(=O)(=O)CC1 | 1,729,242,098 | [C][C][S@@][=Branch1][C][=O][C][C][N][C][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][=C][Ring1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
CNC(=O)C1(C(=O)NC[C@H](C)NC(=O)Cc2nnc(C)o2)CC1 | 1,285,725,126 | [C][N][C][=Branch1][C][=O][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] |
CC(C)(C)OC(=O)Nc1ncccc1N[C@@H]1CCC12CCCCC2 | 2,001,074,712 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][C][C][C][Ring1][Ring2][C][C][C][C][C][Ring1][=Branch1] |
Cc1ccc(-c2nnc(N(C)C[C@@H]3CCCCO3)n2Cc2ccc(S(C)(=O)=O)cc2)o1 | 1,742,182,981 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=N][N][=C][Branch1][=C][N][Branch1][C][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][N][Ring1][=C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][O][Ring2][Ring1][=C] |
C[C@@H]1CN(CCC[C@@H]2CC2(F)F)C[C@H]1CO | 1,897,082,234 | [C][C@@H1][C][N][Branch1][=N][C][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C@H1][Ring1][=N][C][O] |
C[S@](=O)CCCNC(=O)NCc1ncc(C(=O)O)cn1 | 687,016,533 | [C][S@][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][Ring1][=Branch2] |
CCCc1noc(CNCc2nn(C)cc2C)n1 | 723,486,367 | [C][C][C][C][=N][O][C][Branch1][#C][C][N][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring1][#C] |
CCCN(C1COC1)[C@@H]1[C@@H]2CCN[C@H]2C1(C)C | 2,007,088,435 | [C][C][C][N][Branch1][#Branch1][C][C][O][C][Ring1][Ring2][C@@H1][C@@H1][C][C][N][C@H1][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C] |
C=CCN(CC=C)[C@H](CN1C(=O)CN(CCOC)C1=O)C(C)C | 272,340,270 | [C][=C][C][N][Branch1][Ring2][C][C][=C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][Branch1][Branch1][C][C][O][C][C][Ring1][#Branch2][=O][C][Branch1][C][C][C] |
COC(C)(C)[C@H](C)NC(=O)[C@@]1(C)CC[C@@]1(C)N | 2,251,548,742 | [C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][N] |
CCCC(C)(C)CNC(=O)[C@@H]1[C@H](N)C1(C)C | 1,894,388,561 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][Branch1][C][N][C][Ring1][Ring2][Branch1][C][C][C] |
CO[C@@H](C)[C@@H](C)NC(=O)[C@@H]1CNCCC1(C)C | 1,998,311,476 | [C][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][N][C][C][C][Ring1][=Branch1][Branch1][C][C][C] |
C[C@H](CCCN)[C@@H](O)c1cc2c(cn1)CCC2 | 2,302,867,732 | [C][C@H1][Branch1][Branch1][C][C][C][N][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][C][C][C][Ring1][#Branch1] |
CC[C@@H]1CCC[C@@H]1C(=O)NC/C=C/CNC(=O)c1cc(C2CC2)on1 | 1,721,894,115 | [C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][Branch2] |
C[C@H](N)C(=O)Nc1ccc(-c2nnnn2[C@H](C)C(N)=O)cc1 | 585,867,992 | [C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][=N][N][=N][N][Ring1][Branch1][C@H1][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][S] |
Cc1nc(CN2CCC(C(=O)N3CCCC[C@@H]3c3ccc(C(C)C)cc3)CC2)cs1 | 489,454,595 | [C][C][=N][C][Branch2][Ring2][=Branch2][C][N][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1][=C][S][Ring2][Ring1][=N] |
CC(C)=CC(=O)NC[C@@H](C)N[C@H](C)c1nc(-c2cccs2)no1 | 1,566,994,722 | [C][C][Branch1][C][C][=C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C@H1][Branch1][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2] |
COc1ccc(C)cc1CNC[C@]1(C)CCN(C(=O)c2cc[nH]c2)C1 | 1,484,096,348 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][C][C@][Branch1][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][Ring1][=N] |
COC1CC2(C1)C[C@@H]2N[C@@H]1CNCC2(CC2)C1 | 1,949,169,941 | [C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][N][C@@H1][C][N][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
CCC1(O)CN(C(=O)C2C3(CC3)C23CC3)C1 | 720,304,159 | [C][C][C][Branch1][C][O][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch1][C][C][Ring1][Ring1][C][Ring1][=C] |
C#Cc1ccccc1CC(=O)N1C[C@@H]2C(NC(=O)[C@@H]3CCCO3)[C@H]2C1 | 1,012,972,807 | [C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][C][Branch1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][Ring1][O][C][Ring1][=C] |
O=C(C[C@H](SC(=S)Nc1nc2ccccc2s1)c1ccccc1)c1ccccc1 | 84,596,795 | [O][=C][Branch2][Ring1][P][C][C@H1][Branch2][Ring1][Ring2][S][C][=Branch1][C][=S][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
N[C@@H](C[C@H](O)Cc1ccsc1)C1CC1 | 696,083,767 | [N][C@@H1][Branch1][=C][C][C@H1][Branch1][C][O][C][C][C][=C][S][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@H]1C[C@@H](CN(C)CCNC(=O)CCCc2ccsc2)CCO1 | 1,399,494,417 | [C][C@H1][C][C@@H1][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][O][Ring2][Ring1][=Branch1] |
COCC(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1cc(-c2ccc(Cl)cc2)nn1C | 1,798,208,617 | [C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][N][Ring1][N][C] |
CC(=O)N1CCN(Cc2ccc(NC(=O)[C@@H]3CCC3(C)C)cc2)CC1 | 613,287,357 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C@@H1][C][C][C][Ring1][Ring2][Branch1][C][C][C][C][=C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] |
CCN(C[C@@H](O)c1ccccc1C)C1COC1 | 1,915,733,216 | [C][C][N][Branch1][#C][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][C][Ring1][Ring2] |
CCC[C@H](N)c1cn(C[C@H]2CC[C@H]2OC)nn1 | 2,215,095,998 | [C][C][C][C@H1][Branch1][C][N][C][=C][N][Branch1][#Branch2][C][C@H1][C][C][C@H1][Ring1][Ring2][O][C][N][=N][Ring1][N] |
CC(C)[C@@H]1CN(CCN(C)C)[C@H](C(C)C)CN1 | 62,620,558 | [C][C][Branch1][C][C][C@@H1][C][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][N][Ring1][=C] |
CS[C@H]1C[C@@H](OCC2CC(N)C2)C1 | 1,893,794,678 | [C][S][C@H1][C][C@@H1][Branch1][N][O][C][C][C][C][Branch1][C][N][C][Ring1][Branch1][C][Ring1][O] |
CCc1cccc([C@H](O)C[C@H]2CNC[C@H]2C)n1 | 2,013,507,215 | [C][C][C][=C][C][=C][C][Branch1][=C][C@H1][Branch1][C][O][C][C@H1][C][N][C][C@H1][Ring1][Branch1][C][=N][Ring1][#C] |
CCn1cc(CN[C@@H](C)CN(C)C(=O)CCc2cnn[nH]2)nn1 | 1,441,619,448 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=C][N][=N][NH1][Ring1][Branch1][N][=N][Ring2][Ring1][Branch1] |
COc1cccc2c1CCN(C(=O)[C@@H]1C[C@H](c3ccccc3)CN1)C2 | 2,061,758,992 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][O][C][Ring2][Ring1][Ring1] |
O=C(NCc1ccc(F)c(Cl)c1)[C@H]1CCN1 | 336,173,983 | [O][=C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C@H1][C][C][N][Ring1][Ring2] |
NN[C@H](c1ccc2nccn2c1)[C@@H]1CC[C@@H]2C[C@H]21 | 2,048,132,090 | [N][N][C@H1][Branch1][=C][C][C][=C][C][=N][C][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][C@@H1][C][C][C@@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1] |
Cc1cc(CN(C)[C@@H]2C[C@H](C)CN[C@H]2C)ncn1 | 2,220,379,292 | [C][C][=C][C][Branch2][Ring1][C][C][N][Branch1][C][C][C@@H1][C][C@H1][Branch1][C][C][C][N][C@H1][Ring1][#Branch1][C][=N][C][=N][Ring1][P] |
CO[C@](C)(C(=O)O)C(=O)OC[C@@H](C#N)Cc1ccc(F)cc1 | 1,604,463,364 | [C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][C@@H1][Branch1][Ring1][C][#N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
COC(=O)CC(C)(C)N(C)C[C@H]1OCC[C@H]1F | 1,970,207,479 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][Branch1][C][C][C][C@H1][O][C][C][C@H1][Ring1][Branch1][F] |
C[C@@H](Oc1ccccn1)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@H]3CC[C@H](O)CC3)C[C@@H]21 | 1,791,623,873 | [C][C@@H1][Branch1][#Branch2][O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][O][C][C][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C] |
C=CCOCC(=O)NC[C@@H]1CN(C(=O)c2cn(C)c(O)n2)C[C@@H]1C | 1,053,357,994 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C@@H1][Ring1][=C][C] |
CCNC[C@@H](C)C(=O)N1CC[C@H]2CC[C@H]1C2 | 1,980,349,323 | [C][C][N][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
O=C1CN([C@H]2CCN(Cc3cccc(F)c3)C2)CCN1C(=O)c1ccc(Cl)cc1F | 1,854,163,753 | [O][=C][C][N][Branch2][Ring1][=Branch1][C@H1][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
COC1CC(CNC[C@H]2CCNC3(CC3)C2)C1 | 1,949,344,280 | [C][O][C][C][C][Branch2][Ring1][C][C][N][C][C@H1][C][C][N][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][#C] |
CN(C)CCCSC[C@@H]1C[C@H]2COC[C@@H]2N1 | 1,938,997,349 | [C][N][Branch1][C][C][C][C][C][S][C][C@@H1][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][N][Ring1][Branch2] |
CCCOCCOC(=O)OC(C)(C)[C@@H]1CCN1 | 2,016,645,644 | [C][C][C][O][C][C][O][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][N][Ring1][Ring2] |
Oc1ncc(CNC(C2CC2)C2CC2)[nH]1 | 379,734,426 | [O][C][=N][C][=C][Branch1][S][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][Ring1][NH1][Ring1][=C] |
CO[C@@H]1CC(C(=O)C[C@@H](C)CCNC(=O)OC(C)(C)C)C[C@H]1OC | 1,910,082,627 | [C][O][C@@H1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring2][Ring1][Ring2][O][C] |
CN(C(=O)C1CCCCC1)[C@@H](CNC(=O)c1nccs1)C1CC1 | 1,404,909,094 | [C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@H]1CC[C@H]1CN(C)c1nc(=N)[nH]s1 | 2,209,785,622 | [C][C@H1][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=N][C][=Branch1][C][=N][NH1][S][Ring1][=Branch1] |
COC1(C(=O)O[C@@H](C)C2CC2)CCOCC1 | 790,904,629 | [C][O][C][Branch1][#C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=C] |
CN[C@H](C)C(=O)NC1C[C@@H]2CC(F)(F)C[C@H]2C1 | 1,997,632,926 | [C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C][Ring1][#Branch2] |
CN(CCCC1(C)CC1)CC[C@](C)(O)CN | 1,902,619,626 | [C][N][Branch1][N][C][C][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][C][C@][Branch1][C][C][Branch1][C][O][C][N] |
CN[C@H](c1cnc(N(C)C)nc1)c1ccoc1C | 2,082,724,670 | [C][N][C@H1][Branch1][S][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][C][=C][O][C][=Ring1][Branch1][C] |
CC(C)(C)OC(=O)N1CC[C@H]2[C@@H]1C[C@H]2N[C@H]1CCC[C@]23C[C@H](CO2)[C@H]13 | 2,308,422,579 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Ring2][N][C@H1][C][C][C][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C@H1][Ring1][#Branch2][Ring1][=Branch1] |
C#CCN[C@H](C)[C@H]1CCN(C(=O)c2cnn(C)c2C2CC2)C1 | 1,754,808,347 | [C][#C][C][N][C@H1][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][S] |
O[C@H](c1ccco1)[C@@H]1CN2CCC1CC2 | 1,930,910,143 | [O][C@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C@@H1][C][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] |