smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN[C@H](COC(C)C)c1c(C)nnn1C | 1,938,202,024 | [C][C][N][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][C][C][=C][Branch1][C][C][N][=N][N][Ring1][=Branch1][C] |
CCC(=O)N(CC(=O)O)Cc1nc(C)cs1 | 309,698,562 | [C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCC[C@H]1[C@H]1CCCCN1C(=O)Nc1ccccc1C(F)(F)F | 725,854,920 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
N=C(CCNC[C@@H]1[C@H]2CCCC[C@H]21)NO | 1,930,432,420 | [N][=C][Branch1][S][C][C][N][C][C@@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][N][O] |
Cc1nc(C)c(C=NNc2ccc(S(N)(=O)=O)cc2)s1 | 736,428,212 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=N][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring2][Ring1][Ring1] |
N[C@H](Cc1cccc(Br)c1)CN1C[C@H]2CSC[C@H]2C1 | 2,229,158,708 | [N][C@H1][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][N][C][C@H1][C][S][C][C@H1][Ring1][Branch1][C][Ring1][Branch2] |
CC(C)C[C@@H](C(=O)O)N(C)C(=O)NCc1ccn(C2CCCC2)n1 | 572,117,110 | [C][C][Branch1][C][C][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][=Ring1][#Branch2] |
CN1CC[C@@]2(C1)C(=O)Nc1ccc(F)cc12 | 527,410,290 | [C][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N] |
FC1(F)C[C@@H]1CCN(C1CNC1)[C@H]1CCOC1 | 1,940,332,190 | [F][C][Branch1][C][F][C][C@@H1][Ring1][Ring2][C][C][N][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][C@H1][C][C][O][C][Ring1][Branch1] |
CONC(=O)c1c(Cl)nn(C)c1Cl | 858,300,600 | [C][O][N][C][=Branch1][C][=O][C][C][Branch1][C][Cl][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl] |
COc1ccc(C(=O)NC[C@H]2CCN(C(=O)CSCC(=O)O)[C@H]2c2cccnc2)nc1 | 1,808,898,294 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][O][C@H1][Ring1][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][=N] |
C#CCO[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)[C@@H]1C[C@@H](F)CN1C(=O)OC(C)(C)C)C2 | 1,793,572,205 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1] |
CC1(C)CC[C@H](CNC(=O)C2CCC3(CC2)CC3)c2ccccc21 | 1,518,340,118 | [C][C][Branch1][C][C][C][C][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] |
Cn1ncc(C(F)(F)F)c1[C@@]1(O)CC[C@H](N)C1 | 689,110,863 | [C][N][N][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=Branch2][C@@][Branch1][C][O][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1] |
CC(C)(O)[C@](C)(NC(=O)[C@@H]1CCCCS1(=O)=O)C(=O)O | 2,178,346,743 | [C][C][Branch1][C][C][Branch1][C][O][C@][Branch1][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][S][Ring1][=Branch1][=Branch1][C][=O][=O][C][=Branch1][C][=O][O] |
CN[C@@H]([C@H]1CN(C(=O)OC(C)(C)C)CC12CC2)C12CC(OC)(C1)C2 | 2,304,500,880 | [C][N][C@@H1][Branch2][Ring1][O][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][C][C][Ring1][Ring1][C][C][C][Branch1][Ring1][O][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1] |
COCCCCN[C@@](C)(C(=O)O)C1(C)CC1 | 1,904,572,770 | [C][O][C][C][C][C][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][Ring2] |
C[C@H]1N(C(=O)OC(C)(C)C)C[C@]1(CN)N1CCC[C@H](C2CCC2)C1 | 2,020,096,631 | [C][C@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@][Ring1][O][Branch1][Ring1][C][N][N][C][C][C][C@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][#Branch2] |
Cc1ccccc1CN(C)C(=O)[C@@H](C)OC(=O)[C@]1(C)C[C@H]2CC[C@H]1O2 | 791,558,637 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][O][Ring1][Branch1] |
C[C@H]1CC(C)(C)CN1C(=O)[C@H]1CC=C[C@@H](N)C1 | 2,213,422,617 | [C][C@H1][C][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C@H1][C][C][=C][C@@H1][Branch1][C][N][C][Ring1][#Branch1] |
COCc1ccc(C(=O)N(C)CCNCCc2ccc(C)cc2)o1 | 1,481,255,862 | [C][O][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] |
CCc1nc(C)c(C(=O)NC[C@H](C)CNC(=O)[C@@H]2C[C@H]2CC)s1 | 1,391,298,016 | [C][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][S][Ring2][Ring1][Branch1] |
O=C(N[C@@H]1CCCNC1)c1occc1Cl | 257,714,138 | [O][=C][Branch1][#Branch2][N][C@@H1][C][C][C][N][C][Ring1][=Branch1][C][O][C][=C][C][=Ring1][Branch1][Cl] |
CCCN(C)CC(=O)N[C@@]1(C)CCN(C(=O)C[C@@H](C)CC(C)C)C1 | 1,453,869,304 | [C][C][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][#C] |
O=C(NCc1cccnc1)C1CCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 | 604,543,099 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1] |
C#CCCN(CCOC)C(=O)[C@H]1COc2ccc(F)cc2C1 | 1,331,294,224 | [C][#C][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C@H1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] |
CCCc1cc(C(=O)N(C)C[C@@H](C)NC(=O)C2(CC(C)C)CC2)n[nH]1 | 1,487,853,934 | [C][C][C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#Branch1][=N][NH1][Ring2][Ring1][=Branch1] |
O=C(Cc1csc(-c2cccnc2)n1)NC[C@H]1CN(c2ccc(Cl)cc2)CCO1 | 1,147,472,342 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C@H1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][Ring1][=N] |
N[C@@H]1C[C@]2([C@@H](O)c3ccc4c(c3)CCCO4)C[C@H]12 | 2,042,832,987 | [N][C@@H1][C][C@][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][C@H1][Ring1][P][Ring1][#C] |
Cc1ccoc1C(=O)N[C@H]1C[C@H](CN)C1 | 1,358,484,753 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][Ring1][C][N][C][Ring1][=Branch1] |
CN(CCCNC(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)C1 | 1,684,316,708 | [C][N][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
C[C@@H]1CCC[C@H](CCNC/C=C/CNC(=O)C2(N(C)C)CCC2)C1 | 1,321,091,253 | [C][C@@H1][C][C][C][C@H1][Branch2][Ring1][#Branch2][C][C][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][#Branch1] |
C[C@@H]1C[C@H]1CCC[C@@H](O)c1c(N)cnn1C | 1,896,061,954 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C@@H1][Branch1][C][O][C][=C][Branch1][C][N][C][=N][N][Ring1][=Branch1][C] |
Cc1cc(C(=O)N2CC[C@H](N3C(=O)O[C@H]4CNC[C@H]43)C2)n[nH]1 | 871,001,337 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][O][C@H1][C][N][C][C@H1][Ring1][Branch1][Ring1][=Branch2][C][Ring1][=C][=N][NH1][Ring2][Ring1][Branch1] |
CCN(C[C@@H](C)CN)C(=O)C1(C)CCC1 | 720,752,086 | [C][C][N][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
COc1cc2c(cc1OC)CN(C(=O)CCCNC(=O)N1CCC[C@@H](CC(N)=O)C1)CC2 | 472,998,516 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][C][Ring2][Ring1][N] |
CCC[C@@H](CNC(=O)[C@@]1(N)CC1(C)C)OCC | 1,970,050,434 | [C][C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@][Branch1][C][N][C][C][Ring1][Ring2][Branch1][C][C][C][O][C][C] |
C[C@@H](NCCC(=O)N1CCCCC1)c1ccccc1-n1cccn1 | 358,248,672 | [C][C@@H1][Branch1][S][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] |
CS(=O)(=O)c1ccccc1CCNC(=O)c1cc(-c2cccc(Br)c2)no1 | 1,534,461,610 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][O][Ring1][N] |
CC[C@H](CO)N(C)C[C@@H]1C[C@@H](F)CC[C@@H]1NC | 2,250,197,831 | [C][C][C@H1][Branch1][Ring1][C][O][N][Branch1][C][C][C][C@@H1][C][C@@H1][Branch1][C][F][C][C][C@@H1][Ring1][#Branch1][N][C] |
CCN(CC)S(=O)(=O)c1ccc2nc(CN3C[C@@H](N4CCOCC4)C[C@H]3C)[nH]c2c1 | 512,450,113 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][N][C][C@@H1][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][C@H1][Ring1][O][C][NH1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |
COc1ccc2c(c1)CN(C(=O)C(=O)Nc1cccc(N3CCS(=O)(=O)CC3)c1)CC2 | 519,353,974 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][=C][Ring1][=C][C][C][Ring2][Ring1][#Branch2] |
CC(C)N(C)CCn1c(-c2noc3c2COCC3)nnc1N(C)C[C@@H](C)c1nccs1 | 1,303,678,467 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C][N][C][Branch1][=C][C][=N][O][C][=C][Ring1][Branch1][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][=C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1] |
CC1=C[C@H](N=[S@](N)(=O)C2CC2)CC1 | 1,881,921,636 | [C][C][=C][C@H1][Branch1][=C][N][=S@][Branch1][C][N][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] |
Cc1ncccc1CN[C@@H]1C[C@H]2C[C@]2(C(=O)O)C1 | 712,945,986 | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C@@H1][C][C@H1][C][C@][Ring1][Ring1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2] |
CN(C[C@H]1CCOC1)[C@@H](CN)C1(CF)CCC1 | 2,001,679,848 | [C][N][Branch1][=Branch2][C][C@H1][C][C][O][C][Ring1][Branch1][C@@H1][Branch1][Ring1][C][N][C][Branch1][Ring1][C][F][C][C][C][Ring1][=Branch1] |
CCC(CC)N(C)[C@@H](CN)[C@@H]1CCOC1 | 36,788,742 | [C][C][C][Branch1][Ring1][C][C][N][Branch1][C][C][C@@H1][Branch1][Ring1][C][N][C@@H1][C][C][O][C][Ring1][Branch1] |
CC(C)(C)OC(=O)N1CC[C@](C)([C@H](OCCC(=O)O)C(F)F)C1 | 2,245,628,973 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][P][C@H1][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][F][F][C][Ring1][S] |
CCCC(=O)NC[C@@H]1CCCN(C(=O)CN2C(=O)N[C@@](C)(c3ccc(F)cc3)C2=O)C1 | 726,172,275 | [C][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C@@][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][C][Ring2][Ring1][Branch2] |
CC[C@H](CN)[C@@H](O)c1nccc(C(C)(F)F)n1 | 2,006,069,072 | [C][C][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][=N][Ring1][#Branch2] |
CN[C@@H]1CCCN([C@@H]2CCCN(C(C)C)C2)C1 | 1,996,674,988 | [C][N][C@@H1][C][C][C][N][Branch1][S][C@@H1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][Ring1][#C] |
Fc1cc([C@@H]2Nc3cc(Br)ccc3O2)ccc1Cl | 2,027,869,573 | [F][C][=C][C][Branch1][P][C@@H1][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][=C][C][=C][Ring1][S][Cl] |
CC[C@H](C(F)F)N(C)[C@@H](C)C[C@@](C)(N)CO | 1,984,219,684 | [C][C][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][N][Branch1][C][C][C@@H1][Branch1][C][C][C][C@@][Branch1][C][C][Branch1][C][N][C][O] |
COC(=O)[C@@H](N[C@H](C)C1(Cl)CC1)C(C)C | 695,685,625 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C@H1][Branch1][C][C][C][Branch1][C][Cl][C][C][Ring1][Ring2][C][Branch1][C][C][C] |
O=S(=O)(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1ccoc1 | 349,967,382 | [O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][=C][Ring1][=C][C][C][=C][O][C][=Ring1][Branch1] |
CC(C)(C)CN(CC(=O)O)S(=O)(=O)c1cccc(C#N)n1 | 1,776,249,233 | [C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
CN(CCOCC1CC1)C[C@@H](O)CC1CC1 | 1,995,440,344 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][C@@H1][Branch1][C][O][C][C][C][C][Ring1][Ring1] |
Cc1nc(O)c(C(=O)NCC2=CCN(C(=O)[C@@H](C)C#N)CC2)nc1C | 1,017,529,337 | [C][C][=N][C][Branch1][C][O][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][C][Ring1][N][N][=C][Ring2][Ring1][#Branch1][C] |
CCNCCC(=O)N1CCCO[C@H](CC)C1 | 300,986,138 | [C][C][N][C][C][C][=Branch1][C][=O][N][C][C][C][O][C@H1][Branch1][Ring1][C][C][C][Ring1][=Branch2] |
COCCCC(=O)N[C@@H]1CCCN(C(=O)c2cc(C)ccc2C)[C@@H]1C | 1,488,251,788 | [C][O][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C@@H1][Ring1][S][C] |
CC(=O)CCc1ccc2oc(C(=O)Nc3ccc(Br)c(C)c3F)c(C)c2c1 | 572,690,196 | [C][C][=Branch1][C][=O][C][C][C][=C][C][=C][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][C][=C][Ring1][Branch2][F][=C][Branch1][C][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] |
Cc1ccc(CN(C(=O)N[C@H](C)c2noc(COC(C)C)n2)[C@@H]2CCc3ccccc32)cc1 | 462,612,416 | [C][C][=C][C][=C][Branch2][Ring2][N][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][O][C][Branch1][Branch2][C][O][C][Branch1][C][C][C][=N][Ring1][#Branch2][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][S] |
CC/C(C)=C/C(=O)N1CC[C@@H](N(C)C(=O)CCOc2ccccc2)C1 | 1,737,016,943 | [C][C][/C][Branch1][C][C][=C][/C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C] |
C[C@H](N)CCCN(C)[C@H]1CS[C@H](C)C1 | 1,887,961,811 | [C][C@H1][Branch1][C][N][C][C][C][N][Branch1][C][C][C@H1][C][S][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
Cc1ccc(NCc2cc(C)n(C)n2)nn1 | 1,167,765,053 | [C][C][=C][C][=C][Branch1][S][N][C][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][N][=N][Ring1][#C] |
COC[C@](C)(CO)CNC[C@H]1CC2CC1C2 | 1,902,204,020 | [C][O][C][C@][Branch1][C][C][Branch1][Ring1][C][O][C][N][C][C@H1][C][C][C][C][Ring1][Branch1][C][Ring1][Ring2] |
Cc1cnccc1CN[C@]1(C(=O)O)CC[C@H]2C[C@H]21 | 1,973,653,187 | [C][C][=C][N][=C][C][=C][Ring1][=Branch1][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch2] |
COc1ccc(C(=O)N(C)[C@H]2C[C@@H]3C[C@@H](N(C)C)C[C@@H]3C2)c(OC)c1 | 1,615,963,414 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C@@H1][C][C@@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][C@@H1][Ring1][Branch2][C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] |
Cc1cccc2[nH]cc(CC(=O)NC/C=C/CNC(=O)C(C)(C)C)c12 | 1,747,295,752 | [C][C][=C][C][=C][C][NH1][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] |
Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC(C)(C)[C@@H](O)C(C)C)CC2)cc1 | 533,583,307 | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] |
CC(C)C(=O)N1C(=O)CC[C@H]1COC(=O)c1nccc2ccccc12 | 1,854,097,318 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][C][C@H1][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] |
Cc1cccc(C)c1C(=O)N1CCOC[C@]2(CN(C(=O)CCc3cncnc3)CCO2)C1 | 1,836,052,583 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][O][C][C@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1] |
COc1ccc(CNCCNC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1C | 1,134,456,516 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][C] |
N=C(NO)[C@@H](CN1CC[C@@H]2C[C@@H]21)c1ccccc1 | 2,313,405,300 | [N][=C][Branch1][Ring1][N][O][C@@H1][Branch1][N][C][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cc(C)c(NC(=O)N2CCO[C@@H](c3cc(F)c(Cl)cc3Cl)C2)cc1F | 481,703,386 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][S][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][F] |
Cc1occc1C(=O)NC[C@H]1CC2(CC2)CN1 | 1,947,384,581 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][N][Ring1][#Branch1] |
COCCOC[C@@H]1CCN(c2nnc(-c3ccc(Cl)cc3)n2CCn2ccnc2C)C1 | 1,620,065,508 | [C][O][C][C][O][C][C@@H1][C][C][N][Branch2][Ring1][#C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][Ring2][Ring1][=Branch2] |
Cc1nc(CN2CCCC[C@@H]2CNC(=O)[C@H](C)C(C)(F)F)co1 | 1,441,648,355 | [C][C][=N][C][Branch2][Ring1][N][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F][=C][O][Ring2][Ring1][=Branch1] |
Cn1ncc(CNc2ncccc2Br)c1Br | 1,968,875,897 | [C][N][N][=C][C][Branch1][N][C][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring1][=C][Br] |
C[C@H](O)[C@@H]1CCCN(C(=O)[C@H]2[C@H]3CCC[C@H]32)C1 | 2,002,158,115 | [C][C@H1][Branch1][C][O][C@@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][=C] |
NN[C@H](C[C@H]1C[C@@H]2CCC[C@@H]2C1)Cn1nccn1 | 2,063,531,772 | [N][N][C@H1][Branch1][=C][C][C@H1][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][C][N][N][=C][C][=N][Ring1][Branch1] |
Cc1nc(NN)[nH]c(=N[C@H](C)CC(F)F)c1C | 1,996,435,631 | [C][C][N][=C][Branch1][Ring1][N][N][NH1][C][=Branch1][N][=N][C@H1][Branch1][C][C][C][C][Branch1][C][F][F][C][=Ring1][#C][C] |
O=C(CN1C(=O)S/C(=C\c2ccco2)C1=O)NCc1ccccc1 | 5,773,416 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][S][/C][=Branch1][=Branch2][=C][\C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC(=O)N(C)CCN(C)S(=O)(=O)C[C@@H](C)C(N)=S | 2,110,034,650 | [C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][N][=S] |
Cc1n[nH]c(C)c1[C@H](O)[C@@H](N)c1ccc(Br)cc1F | 1,877,000,662 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] |
COc1ncc(C)cc1N1C[C@@H](C)[C@@](C)(CN)C1 | 2,037,893,225 | [C][O][C][=N][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][C@@H1][Branch1][C][C][C@@][Branch1][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch2] |
CN(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)[C@H]1[C@H]2CCCCC[C@H]21 | 1,894,989,276 | [C][N][Branch1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][C@H1][C][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][Branch2] |
COC[C@H](C)NC[C@@H](C1CC1)N(C)C(=O)CC(C)(C)C(F)(F)F | 1,422,997,892 | [C][O][C][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] |
O=C(Cc1ccccn1)N1CCO[C@@]2(COCCN(C(=O)Cc3ccc(F)cc3F)C2)C1 | 1,836,190,921 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
C[C@H]1CN(CCc2cnoc2)C[C@@H](C)[C@H]1O | 1,984,721,921 | [C][C@H1][C][N][Branch1][#Branch2][C][C][C][C][=N][O][C][=Ring1][Branch1][C][C@@H1][Branch1][C][C][C@H1][Ring1][=C][O] |
C[C@@H](N)[C@H]1CCCN1C(=O)CCC1CC1 | 1,930,042,687 | [C][C@@H1][Branch1][C][N][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1] |
O=C(O)[C@@H]1[C@H]2C[C@@H](NCc3ccccc3)C[C@H]21 | 1,953,167,993 | [O][=C][Branch1][C][O][C@@H1][C@H1][C][C@@H1][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][Ring1][=C] |
CC[C@@H]1CCCCN1[C@H]1CCCCN(C(=O)CC2CC(=O)C2)C1=O | 1,856,124,455 | [C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C@H1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][Ring1][Branch1][C][Ring1][#C][=O] |
Cc1sc(=NC[C@@H]2C[C@H]2C)[nH]c1CO | 1,956,969,356 | [C][C][S][C][=Branch1][=Branch2][=N][C][C@@H1][C][C@H1][Ring1][Ring1][C][NH1][C][=Ring1][O][C][O] |
CCc1cc(=N[C@@](C)(CO)C2CC2)cc[nH]1 | 1,937,260,455 | [C][C][C][=C][C][=Branch1][#C][=N][C@@][Branch1][C][C][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1][C][=C][NH1][Ring1][=C] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)c3cc(O)ncn3)C[C@@H]21)c1ccc(Cl)cc1F | 1,783,696,905 | [O][=C][Branch2][Ring2][C][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=N][Ring1][#Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][F] |
CC(=O)N(c1ccc(C)cc1)c1nc(CN[C@H](C)c2cn(C(C)(C)C)nc2C)cs1 | 463,723,788 | [C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=N][C][Branch2][Ring1][=Branch2][C][N][C@H1][Branch1][C][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][C][=C][S][Ring2][Ring1][Ring1] |
CCn1cnc([C@H](O)[C@H](N)CC2[C@@H]3CCC[C@@H]23)c1 | 2,032,820,537 | [C][C][N][C][=N][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][=C][Ring1][S] |
CC(C)N(CCN(C)C(=O)c1ccsc1)C(=O)[C@H](C)n1cccn1 | 1,384,305,029 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1] |
CC(C)OC[C@H](O)COc1cc(F)c(Br)c(F)c1 | 1,969,329,838 | [C][C][Branch1][C][C][O][C][C@H1][Branch1][C][O][C][O][C][=C][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][=Branch2] |