smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cc([C@]2(O)C[C@H]3OCCC[C@@H]32)nn1C | 1,995,312,486 | [C][C][=C][C][Branch1][S][C@][Branch1][C][O][C][C@H1][O][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2][=N][N][Ring1][=C][C] |
COc1ncc([C@H](N)[C@@H]2[C@@H]3CCCN(C(=O)OC(C)(C)C)[C@H]32)s1 | 1,938,155,506 | [C][O][C][=N][C][=C][Branch2][Ring1][#C][C@H1][Branch1][C][N][C@@H1][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=N][Ring1][=C][S][Ring2][Ring1][Branch1] |
Cc1ccc(OCc2nnc(N(C)[C@H](C)CS(C)(=O)=O)n2CCC2(F)CCC2)cc1 | 1,742,260,914 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][O][C][C][=N][N][=C][Branch2][Ring1][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][=C][C][C][C][Branch1][C][F][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=N] |
C=C(C)C[C@@H](NC(C)=O)C(=O)N1CC[C@@H](NCc2cnnn2CC)C1 | 1,186,104,418 | [C][=C][Branch1][C][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][N][C][C][=C][N][=N][N][Ring1][Branch1][C][C][C][Ring1][=C] |
C[C@@H]1C[C@H]1CC[C@@H](O)c1cnn(C)c1CN | 2,211,558,781 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C@@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][N] |
CCc1noc(C)c1C(=O)N[C@H]1C[C@H](CNC/C(Cl)=C\Cl)C1 | 1,485,705,697 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][#Branch2][C][N][C][/C][Branch1][C][Cl][=C][\Cl][C][Ring1][O] |
CCNCc1nnc([C@H]2C[C@H]2F)n1C1CC1 | 1,982,809,214 | [C][C][N][C][C][=N][N][=C][Branch1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][F][N][Ring1][=Branch2][C][C][C][Ring1][Ring1] |
Fc1ccc([C@H]2Nc3cccc(Cl)c3O2)cc1Br | 2,027,912,908 | [F][C][=C][C][=C][Branch1][P][C@H1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring1][S][Br] |
Cc1noc(NC(=O)[C@@H]2CCC[C@@H]2CN)c1C | 89,482,425 | [C][C][=N][O][C][Branch1][#C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][=C][Ring1][#C][C] |
C[C@H]1C[C@@H]1C(=O)N1CCC(=O)NCCN(c2ncccc2C#N)CC1 | 1,039,659,044 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring2][Ring1][Ring1] |
C[C@@H]1CCC[C@@H]1CC(=O)NCC(C)(C)CN(C)C(=O)c1cccnn1 | 1,508,690,788 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=N][Ring1][=Branch1] |
C[C@@H](NS(=O)(=O)c1cc(C(=O)O)co1)c1ccc(Cl)s1 | 694,152,215 | [C][C@@H1][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][O][Ring1][Branch2][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] |
Cc1cc([C@@H](O)[C@H](N)c2ncnc(C)c2C)ccc1Br | 2,206,428,133 | [C][C][=C][C][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][Ring2][Ring1][C][Br] |
CCN1CC(NC[C@H]2CCCC(C)(C)O2)C1 | 714,333,095 | [C][C][N][C][C][Branch1][P][N][C][C@H1][C][C][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][Branch2][C][Ring1][=C] |
CN[C@H](CC1(c2ccccc2)CC1)[C@@H](O)[C@@H](C)NC(=O)OC(C)(C)C | 2,045,602,053 | [C][N][C@H1][Branch1][P][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC[C@H](C)c1nnc(N(C)Cc2cc(F)c(F)c(F)c2)n1CC1(C(N)=O)CCOCC1 | 1,291,440,626 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][Branch1][C][C][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][=Branch2][N][Ring1][P][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][O][C][C][Ring1][=Branch2] |
CCN(CC)C(=O)Cc1ccc(NC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)cc1 | 509,709,917 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch1] |
O=C(O)c1c[nH]ccc1=NCCC1CC(F)C1 | 1,947,689,001 | [O][=C][Branch1][C][O][C][=C][NH1][C][=C][C][Ring1][=Branch1][=N][C][C][C][C][C][Branch1][C][F][C][Ring1][Branch1] |
CC(C)(C)[C@@H](CNCCCO)NC(=O)[C@H]1CCS(=O)(=O)C1 | 1,734,566,471 | [C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][#Branch1][C][N][C][C][C][O][N][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
O=C(N[C@H](CO)C(=O)N1CCc2ccccc2[C@H]1c1ccccc1)OCc1ccccc1 | 1,625,049,794 | [O][=C][Branch2][Ring1][P][N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)[C@H](OC(=O)C1SCCS1)[C@@H](C)c1ccccc1F | 870,646,953 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][=N][O][C][=Branch1][C][=O][C][S][C][C][S][Ring1][Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC(C)(C)OC(=O)NC[C@@H]1CCC[C@H]1C(=O)c1cccn2nncc12 | 2,066,043,582 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][N][=N][C][=C][Ring1][=Branch2][Ring1][Branch1] |
Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)N[C@@H](c3ncon3)C3CC3)c2)cc1F | 1,646,079,587 | [C][C][=C][C][=C][Branch2][Ring2][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][N][=C][O][N][=Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][N][F] |
Cc1cnc(CN2CCC[C@H](NC(=O)c3c[nH]c(C#N)c3)C2)cn1 | 1,007,168,731 | [C][C][=C][N][=C][Branch2][Ring1][N][C][N][C][C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1] |
O=C(c1cccs1)N1CCN(Cc2cocn2)C2(CCCC2)C1=O | 1,853,873,771 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][=Branch2][C][C][=C][O][C][=N][Ring1][Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][S][=O] |
CCn1cccc1C(=O)NC[C@]1(C)CCN(C(=O)CC(C)(F)F)C1 | 1,411,074,503 | [C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][F][F][C][Ring1][=N] |
C[C@H](O)C(=O)N1CCC(OC2CCN(C(=O)CN(C)C(=O)c3ccccc3)CC2)CC1 | 1,836,810,878 | [C][C@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring1][O][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2] |
CC(C)NC[C@H]1C[C@H]1CN1CCC12CN(C)C2 | 2,216,621,367 | [C][C][Branch1][C][C][N][C][C@H1][C][C@H1][Ring1][Ring1][C][N][C][C][C][Ring1][Ring2][C][N][Branch1][C][C][C][Ring1][Branch1] |
CCCCCN[C@H](C)CN(C)C(=O)[C@@H]1CC(=O)Nc2ccccc21 | 1,507,104,216 | [C][C][C][C][C][N][C@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] |
Cc1ccc(-n2[nH]c(C(=O)N[C@H]3CCN(C)[C@H]3c3ccc(Cl)c(F)c3)cc2=O)cc1 | 535,885,161 | [C][C][=C][C][=C][Branch2][Ring2][#Branch2][N][NH1][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][C][C][C@H1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][=C][C][Ring2][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][=N] |
Cc1cc(F)cc(-n2cc(C(=O)NC[C@@H](O)COc3ccc4c(c3)CCC(=O)N4)nn2)c1 | 447,559,099 | [C][C][=C][C][Branch1][C][F][=C][C][Branch2][Ring2][O][N][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][=N][Ring2][Ring1][Branch2][=C][Ring2][Ring1][#C] |
COC1(OC)CC[C@@H]1CN[C@H]1CC[C@H](CNC(=O)OC(C)(C)C)C1 | 1,972,397,981 | [C][O][C][Branch1][Ring1][O][C][C][C][C@@H1][Ring1][=Branch1][C][N][C@H1][C][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
C[C@@H]1C[C@@H]1Nc1ncc(N)cc1C(=O)O | 235,305,299 | [C][C@@H1][C][C@@H1][Ring1][Ring1][N][C][=N][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CC(=O)Nc1ccc(CC(=O)N2C[C@@H](C)[C@@H](NCC#N)C2)cc1 | 1,054,871,978 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@@H1][Branch1][Branch1][N][C][C][#N][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] |
COC(=O)CSCC(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)c1ncccc1Br | 1,847,814,386 | [C][O][C][=Branch1][C][=O][C][S][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][C][=C][Ring1][=Branch1][Br] |
COc1cc(NC(=O)C(=O)NC[C@@]2(O)CCN(Cc3ccccc3)C2)ccc1NC(C)=O | 607,428,547 | [C][O][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][C][=C][Ring2][Ring1][#Branch2][N][C][Branch1][C][C][=O] |
COCC[C@H](C)SCc1nc(N(C)C)no1 | 596,345,086 | [C][O][C][C][C@H1][Branch1][C][C][S][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][O][Ring1][Branch2] |
C=CCOCC(=O)N[C@H]1CCN(Cc2ccc(C)nc2C)C1 | 1,692,392,117 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][=C] |
CCc1n[nH]cc1C(=O)NC[C@@H](C)N(CC)C(=O)C[C@H]1C=CCCC1 | 1,735,602,969 | [C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C@H1][C][=C][C][C][C][Ring1][=Branch1] |
CCC/C=C/CNC(=O)[C@H]1[C@H](CN)C1(F)F | 1,975,489,568 | [C][C][C][/C][=C][/C][N][C][=Branch1][C][=O][C@H1][C@H1][Branch1][Ring1][C][N][C][Ring1][Branch1][Branch1][C][F][F] |
N[C@H]1C[C@H]2[C@@H](C1)[C@@H]2C(=O)OCc1ccsc1 | 1,993,539,744 | [N][C@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][C][=C][S][C][=Ring1][Branch1] |
O=C(O)[C@H]1CC[C@H](COCCCCCCO)O1 | 2,012,690,217 | [O][=C][Branch1][C][O][C@H1][C][C][C@H1][Branch1][#Branch2][C][O][C][C][C][C][C][C][O][O][Ring1][=C] |
COCCNC[C@@]1(F)CCC(F)(F)C1 | 2,242,397,151 | [C][O][C][C][N][C][C@@][Branch1][C][F][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2] |
O=C([C@@H]1C[C@@H]2C=C[C@H]1CC2)N1C[C@@H]2CCN[C@H]2C1 | 2,310,731,440 | [O][=C][Branch1][=N][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][C][Ring1][=Branch1][N][C][C@@H1][C][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
Cc1ncc(CNC(=O)C[C@H](C)Cc2ccc(Cl)cc2)c(=N)[nH]1 | 574,440,112 | [C][C][=N][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][NH1][Ring2][Ring1][=Branch1] |
CCN(Cc1ccco1)CC(F)(F)CN | 308,938,195 | [C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][C][N] |
C[C@@H](F)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1 | 107,257,036 | [C][C@@H1][Branch1][C][F][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Ring1][=N] |
CC1=C(C)CN(C(=O)[C@@H]2C[C@]23CCCNC3)CC1 | 2,029,834,652 | [C][C][=C][Branch1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][C][C@][Ring1][Ring1][C][C][C][N][C][Ring1][=Branch1][C][C][Ring1][P] |
CCN(C)CC[S@@](=O)c1ccc(N)cc1 | 1,929,602,047 | [C][C][N][Branch1][C][C][C][C][S@@][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] |
CC[C@H]1COCCN1C(=O)[C@H]1C[C@@H](CC)CN1 | 2,011,450,614 | [C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Branch1][Ring1][C][C][C][N][Ring1][#Branch1] |
NC[C@H](c1cnncn1)C1CCCCCC1 | 83,017,994 | [N][C][C@H1][Branch1][=Branch2][C][=C][N][=N][C][=N][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] |
Cc1cc(-n2cncn2)ccc1C(=O)Nc1c(C#N)c(C)nn1C | 1,528,123,136 | [C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][C][=N][N][Ring1][Branch2][C] |
CCC(CC)(CC)C(=O)N1CC[C@H](CNC(=O)CN(C)C(C)C)C1 | 1,408,406,699 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][#C] |
C[C@]1(CO)C=CCCN1[C@@H]1CCCC[C@@H]1CN | 2,246,433,546 | [C][C@][Branch1][Ring1][C][O][C][=C][C][C][N][Ring1][Branch2][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N] |
CCN1CC[C@H](N(C)C(=O)C(=O)NCc2ccc(COCc3ccccc3)cc2)[C@@H](C)C1 | 556,050,255 | [C][C][N][C][C][C@H1][Branch2][Ring2][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][N][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][C@@H1][Branch1][C][C][C][Ring2][Ring1][=C] |
C[C@@H]1CCCC[C@@H]1C(=O)[C@H]1CCCC[C@H]1CNC(=O)OC(C)(C)C | 705,000,915 | [C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)NC(=O)CN(C)c1nnc(-c2cc(-c3ccccc3)on2)n1C[C@H]1COCCO1 | 1,706,640,172 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring1][O][N][Ring1][S][C][C@H1][C][O][C][C][O][Ring1][=Branch1] |
CCOC(=O)Cn1nc(C)c2cnc(C)nc21 | 261,206,686 | [C][C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][Ring1][O] |
CC(C)[C@]1(CNC[C@@H]2CC[C@@H](C)O2)CCNC1 | 398,164,796 | [C][C][Branch1][C][C][C@][Branch1][=C][C][N][C][C@@H1][C][C][C@@H1][Branch1][C][C][O][Ring1][=Branch1][C][C][N][C][Ring1][=C] |
Nc1ccnc(CO[C@@H]2COCC2(F)F)c1F | 2,020,374,820 | [N][C][=C][C][=N][C][Branch1][=C][C][O][C@@H1][C][O][C][C][Ring1][Branch1][Branch1][C][F][F][=C][Ring1][#C][F] |
C[C@@H]1CC[C@](N)(C(=O)N[C@@H]2COC(C)(C)C2)C1 | 2,018,610,344 | [C][C@@H1][C][C][C@][Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][S] |
CCCNC(=O)Cc1noc(CSc2ccc3c(c2)CCC3)n1 | 445,407,562 | [C][C][C][N][C][=Branch1][C][=O][C][C][=N][O][C][Branch2][Ring1][C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=N][Ring1][S] |
COc1cccc2c1[C@@H](C(=O)O[C@@H](C)c1nnc(-c3ccc(Cl)c(Cl)c3)o1)CC2 | 814,537,154 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch2][Ring1][P][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=N][C][C][Ring2][Ring1][#Branch1] |
C[C@@H](CNC(=O)COC1CCCCC1)NC(=O)C(F)=C1CCCC1 | 1,494,820,040 | [C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][F][=C][C][C][C][C][Ring1][Branch1] |
COc1c(Br)ccc(C)c1C(=O)NCCC(C)(C)O | 424,773,868 | [C][O][C][=C][Branch1][C][Br][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][O] |
C[C@@H]1CCCCN(c2nnc([C@@H]3CN(S(C)(=O)=O)CCO3)n2C[C@H]2CCCO2)C1 | 461,144,829 | [C][C@@H1][C][C][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch2][Ring1][Ring1][C@@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][N][Ring1][#C][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][N] |
Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NNC(=O)[C@@H]3COCCO3)CCCC2)c1 | 744,647,438 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][O][Ring1][=Branch1][C][C][C][C][Ring1][P][=C][Ring2][Ring1][O] |
C[C@]12C[C@@H]1CN(C[C@@H]1CC=CC[C@H]1CO)C2 | 1,995,548,699 | [C][C@][C][C@@H1][Ring1][Ring1][C][N][Branch1][N][C][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][O][C][Ring1][#C] |
CCCc1ocnc1CN(C)c1nn(C)cc1N | 2,042,255,295 | [C][C][C][C][O][C][=N][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N] |
Cc1noc(C)c1CN1CC[C@H](N(Cc2cnn(C)c2C)C(=O)c2cccc(F)c2)C1 | 1,853,542,412 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C@H1][Branch2][Ring1][#C][N][Branch1][=N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1] |
C#CCN1CC[C@H](NC(=O)c2sc(C3CC3)nc2C)[C@H](O)C1 | 1,090,257,566 | [C][#C][C][N][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=Ring1][Branch2][C][C@H1][Branch1][C][O][C][Ring2][Ring1][Ring1] |
Cn1ncc(C2CCC2)c1CNC(=O)NCCC[C@@H]1CCCC[C@@H]1O | 666,864,874 | [C][N][N][=C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O] |
CC(C)[C@@]1(CO)CCCN(S(=O)(=O)c2ccc(C#N)o2)C1 | 294,694,969 | [C][C][Branch1][C][C][C@@][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][O][Ring1][#Branch1][C][Ring2][Ring1][C] |
CC(C)[C@](C)(CO)NC(=O)N[C@H]1CC1(C)C | 358,551,282 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
CCC[C@H](C)C(=O)NCCn1c(Cc2ccccc2C)nnc1N1CCS(=O)(=O)CC1 | 1,499,994,797 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] |
N#Cc1cccc(-n2ccc(C(=O)OC[C@H]3CNC(=O)O3)n2)c1 | 495,650,351 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][C@H1][C][N][C][=Branch1][C][=O][O][Ring1][=Branch1][=N][Ring1][#C][=C][Ring2][Ring1][Branch1] |
CC(C)N1C(=N)NC[C@H]1CC(F)(F)F | 698,527,054 | [C][C][Branch1][C][C][N][C][=Branch1][C][=N][N][C][C@H1][Ring1][=Branch1][C][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cscc1NC(=O)[C@@]1(N)C[C@@H]1C | 1,885,154,274 | [C][C][=C][S][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C@@][Branch1][C][N][C][C@@H1][Ring1][Ring2][C] |
Cc1ncc(C(=O)N2CCOC[C@]3(CN(C(=O)COc4cccc(Cl)c4)CCO3)C2)[nH]1 | 1,830,275,910 | [C][C][=N][C][=C][Branch2][Ring2][=N][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][N][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][Ring1][P][C][Ring2][Ring1][#Branch1][NH1][Ring2][Ring1][=C] |
C#CCOCCC(=O)N(CC)C1CN(C(=O)/C=C\C(C)(C)C)C1 | 1,079,772,347 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
Cc1cc(NC(=O)[C@@H](C)[S@](=O)c2ncc(C(C)(C)C)s2)no1 | 178,025,343 | [C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][S@][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2][=N][O][Ring2][Ring1][Branch1] |
CCC[C@@H](N)c1nc(C(=O)O)c(C(C)=O)s1 | 230,138,996 | [C][C][C][C@@H1][Branch1][C][N][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][O] |
C=C/C(C)=C/CC(=O)NC[C@@H]1CCCN([C@H](C)C(=O)N(C)C(C)C)C1 | 1,661,732,759 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][#C] |
CC(C)(CCN[C@H]1C[C@H](CF)C1)C(=N)NO | 1,977,856,627 | [C][C][Branch1][C][C][Branch1][=C][C][C][N][C@H1][C][C@H1][Branch1][Ring1][C][F][C][Ring1][=Branch1][C][=Branch1][C][=N][N][O] |
C[C@@H]1CCN(c2cc(C(=O)N3CCO[C@H](C4CCC4)C3)ccn2)C1 | 412,444,802 | [C][C@@H1][C][C][N][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][#Branch2][=C][C][=N][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CCc1nocc1CN1CC[C@H](NC(=O)CCc2ccco2)[C@H]1C | 1,388,787,055 | [C][C][C][=N][O][C][=C][Ring1][Branch1][C][N][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][Ring1][#C][C] |
NC1(C(=O)N[C@H]2CC[C@@H]3C[C@H]23)CCC2(CC2)CC1 | 2,311,808,305 | [N][C][Branch1][S][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C][Ring1][P] |
Cc1ccccc1OCCN[C@H](C)[C@@H](C)NC(=O)c1cncc(F)c1 | 1,717,403,488 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
OC[C@H](NCC1CC1)C1CC(F)(F)C1 | 1,932,319,403 | [O][C][C@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
CN(C1[C@H]2CNC[C@H]12)[C@@H]1CCc2ccccc21 | 1,944,898,946 | [C][N][Branch1][O][C][C@H1][C][N][C][C@H1][Ring1][=Branch1][Ring1][Branch1][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] |
CC(C)OCC(=O)NCC[C@@H](Nc1cnc(C#N)cn1)C(C)C | 1,115,297,123 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=C][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2][C][Branch1][C][C][C] |
CCOC1CC2(C1)C[C@@H]2NC(=O)c1cc2cc(O)ccc2nc1C | 1,773,690,812 | [C][C][O][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C@@H1][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][=C][Ring1][O][C] |
CCC(=O)NCC(=O)N1CC[C@@]2(NC(=O)CC(N)=O)CCC[C@@H]12 | 1,281,187,388 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][C][C][C@@H1][Ring1][#C][Ring1][N] |
CCCN[C@H](c1scnc1Br)[C@]1(OC)CCOC1 | 2,045,774,722 | [C][C][C][N][C@H1][Branch1][=Branch2][C][S][C][=N][C][=Ring1][Branch1][Br][C@][Branch1][Ring1][O][C][C][C][O][C][Ring1][#Branch1] |
CC1(C)NC(=O)O[C@@H]1CN[C@@H]1C[C@H]2C=C[C@H]1C2 | 2,216,848,476 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C@@H1][Ring1][#Branch1][C][N][C@@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CC1(C)CCC[C@H]1N(Cc1ccccc1)C(=O)CSC(F)F | 1,531,856,933 | [C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][Branch1][C][F][F] |
C[C@H](F)CN=c1[nH]c(NN)nc2ccsc12 | 1,936,199,314 | [C][C@H1][Branch1][C][F][C][N][=C][NH1][C][Branch1][Ring1][N][N][=N][C][C][=C][S][C][Ring1][O][=Ring1][Branch1] |
CCC[C@H](C)NS(=O)(=O)Cc1cccc(N[C@@H](C)c2sccc2Br)c1 | 539,727,796 | [C][C][C][C@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=C][N][C@@H1][Branch1][C][C][C][S][C][=C][C][=Ring1][Branch1][Br][=C][Ring1][#C] |
CCC[C@](CN)(C(=O)O)N1CC[C@H](C2CC2)C1 | 2,305,060,235 | [C][C][C][C@][Branch1][Ring1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][Branch2] |
Cc1ccc(CC(=O)N(C)[C@@H](CNCc2cnc(C)s2)C2CC2)o1 | 1,441,450,538 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=C][C][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][#Branch1] |