smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1cc(NC(=O)C(=O)N[C@H](C)CS(C)(=O)=O)n(-c2cccc(C(F)(F)F)c2)n1 | 536,425,789 | [C][C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][=Ring2][Ring1][N] |
O=C(Cc1noc([C@H]2CCCc3[nH]ncc32)n1)Nc1ccc(F)cc1 | 268,234,934 | [O][=C][Branch2][Ring1][Branch2][C][C][=N][O][C][Branch1][=C][C@H1][C][C][C][C][NH1][N][=C][C][=Ring1][Branch1][Ring1][=Branch2][=N][Ring1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(N[C@@H]1CCCN(Cc2c(F)cccc2F)C1)N1CCC(c2nnc3n2CCC3)CC1 | 600,893,147 | [O][=C][Branch2][Ring1][=Branch2][N][C@@H1][C][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Ring1][#C][N][C][C][C][Branch1][=N][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][C][Ring1][=C] |
CC(C)(C)OC(=O)N1CCCC[C@@H]1CC(=O)CC1CC(C2CC2)C1 | 2,007,765,746 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#Branch1] |
C[C@@H]1CNC[C@H]1NC(=O)[C@H]1C(F)(F)C12CCC2 | 1,944,822,742 | [C][C@@H1][C][N][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
CCCC[C@H](C)C(=O)N1CC[C@]2(CN(Cc3conc3C)CCO2)C1 | 1,410,003,979 | [C][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch2][Ring1][Ring1][C][N][Branch1][#Branch2][C][C][=C][O][N][=C][Ring1][Branch1][C][C][C][O][Ring1][=N][C][Ring1][P] |
CN1CCN(c2ccc(C(=O)N3CC4(CCCN4C(=O)[C@@H](O)c4ccccc4)C3)cc2)CC1 | 1,842,790,139 | [C][N][C][C][N][Branch2][Ring2][P][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2][C][C][Ring2][Ring1][S] |
C=C[C@](C)(CC)C(=O)N[C@@H]1CN(C(=O)c2ccn(CC)n2)C[C@H]1O | 1,757,031,474 | [C][=C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring1][C][C][N][=Ring1][#Branch1][C][C@H1][Ring1][=C][O] |
CCc1ocnc1C(=O)N1CCCC[C@@H](N(C)C2CCCC2)C1=O | 1,855,588,172 | [C][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Branch1][N][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C][=O] |
Cc1csc(C)c1[C@H](N)[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1 | 1,997,002,669 | [C][C][=C][S][C][Branch1][C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN1CC[C@H](COC(=O)[C@H](N)CC(C)(C)C)C1 | 2,215,663,606 | [C][N][C][C][C@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] |
C[C@H]1CCOC[C@@]1(OCc1ccco1)C(=O)O | 1,947,136,488 | [C][C@H1][C][C][O][C][C@@][Ring1][=Branch1][Branch1][#Branch2][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][O] |
Cc1ccccc1OC[C@@H]1C[C@@H](N)C(=O)O1 | 309,216,663 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][Ring1][#Branch1] |
Cc1cn(C)c(CC(=O)N[C@H]2CCc3c[nH]nc3C2)c1C(=O)N[C@H]1CCc2c[nH]nc2C1 | 1,320,918,517 | [C][C][=C][N][Branch1][C][C][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
O=C(NC[C@]12CCCC[C@@H]1C2)C(=O)N[C@@H]1[C@H]2CCc3ccccc3[C@H]21 | 1,333,050,147 | [O][=C][Branch1][=C][N][C][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][Ring1][O] |
CCn1ccc(CN[C@H]2CN3CCC[C@H]2C3)n1 | 926,579,006 | [C][C][N][C][=C][C][Branch1][#C][C][N][C@H1][C][N][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1][=N][Ring1][#C] |
CC[C@H]1CCCN1c1cc(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)nc(C)n1 | 1,868,478,474 | [C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=C][C][Branch2][Ring1][N][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] |
CC1(C)CC[C@@H](C[C@@H](N)c2csc(I)c2)C1 | 1,902,235,049 | [C][C][Branch1][C][C][C][C][C@@H1][Branch1][S][C][C@@H1][Branch1][C][N][C][=C][S][C][Branch1][C][I][=C][Ring1][=Branch1][C][Ring1][#C] |
N#C/C(=C\c1cnn(CC2CCC2)c1)C(=O)Nc1ccc(N2CCOCC2)cc1 | 899,340,470 | [N][#C][/C][=Branch2][Ring1][C][=C][\C][C][=N][N][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N] |
CC(C)(C)OC(=O)N1CCC[C@@H]1[C@@H]1CCCCN1C(=O)c1coc(C2CCCCC2)n1 | 777,242,294 | [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][C][=C][O][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][O] |
Cc1cn(Cc2ccc3cncn3c2)[nH]c1=N | 2,014,385,169 | [C][C][=C][N][Branch1][#C][C][C][C][=C][C][=C][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][NH1][C][Ring1][#C][=N] |
CC[C@@H]1CC[C@@]1(C(=O)O)N1CCC12CN(C)C2 | 2,306,504,295 | [C][C][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][C][C][Ring1][Ring2][C][N][Branch1][C][C][C][Ring1][Branch1] |
O=C([C@H]1CC12CCS(=O)(=O)CC2)N1CCC[C@@H](C2CCCC2)C1 | 1,773,868,153 | [O][=C][Branch2][Ring1][Ring1][C@H1][C][C][Ring1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2][N][C][C][C][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][O] |
C=CCNC(=O)CN1CCC2(C1)CN(C(=O)c1ccc(F)nc1)C2 | 1,147,239,756 | [C][=C][C][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][Ring1][=C] |
CN(CCCC1CCC1)c1nnc(CN)o1 | 688,440,902 | [C][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][Ring2][C][=N][N][=C][Branch1][Ring1][C][N][O][Ring1][#Branch1] |
O=C(CCC1CC1)NC[C@H]1CCN(C(=O)[C@H]2Cc3ccc(F)cc32)C1 | 1,408,407,831 | [O][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Ring1][N][C][C@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=Branch2][C][Ring1][S] |
CC(=O)N1CCN(c2nnc(C(C)C)n2Cc2ccccc2CN2CCCCC2)[C@@H](C)C1 | 1,508,234,026 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring2][Ring1][=N] |
Cn1cc([C@@](C)(O)Cc2ccco2)cn1 | 709,971,126 | [C][N][C][=C][Branch1][S][C@@][Branch1][C][C][Branch1][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring1][=C] |
COc1ccc(CCN2C[C@H](C(=O)N3CCC(c4nncn4C)CC3)CC2=O)cc1OC | 498,130,069 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][N][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][N][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring1][N][O][C] |
CO[C@@H]1CC(F)(F)CC[C@H]1NC[C@@H](N)C1CC1 | 1,998,859,915 | [C][O][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][C][C@H1][Ring1][Branch2][N][C][C@@H1][Branch1][C][N][C][C][C][Ring1][Ring1] |
Cc1nc(N[C@@H]2CCN(Cc3ccccc3)CC23CCC3)sc1C | 1,949,307,255 | [C][C][N][=C][Branch2][Ring1][#Branch2][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][C][C][C][Ring1][Ring2][S][C][=Ring2][Ring1][=Branch1][C] |
C/C(=C/C(=O)NCc1ccsc1C(F)(F)F)c1cccs1 | 1,287,555,782 | [C][/C][=Branch2][Ring1][#Branch1][=C][/C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][S][Ring1][Branch1] |
COc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)cc1-n1cnnn1 | 525,589,180 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][N][C][=N][N][=N][Ring1][Branch1] |
CCc1cc(N[C@@H]2C[C@@H]3C[C@@H](N)[C@H]3C2)ncn1 | 2,023,558,629 | [C][C][C][=C][C][Branch1][S][N][C@@H1][C][C@@H1][C][C@@H1][Branch1][C][N][C@H1][Ring1][Branch1][C][Ring1][Branch2][=N][C][=N][Ring1][#C] |
O=Cc1ccc(Oc2ccc3cc(Br)ccc3c2)cn1 | 703,441,571 | [O][=C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=N][Ring2][Ring1][C] |
COC(=O)[C@@H]1CN(C(=O)c2cccc(S(=O)(=O)NC3CC3)c2)C[C@H]1c1ccc(O)cc1 | 1,141,336,870 | [C][O][C][=Branch1][C][=O][C@@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][C@H1][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
C[C@H](C(=O)Nc1ccc(NC(=O)C(=O)N[C@H](CO)C2CCCCC2)cc1)n1cncn1 | 531,166,440 | [C][C@H1][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][N][C][=N][C][=N][Ring1][Branch1] |
CN[C@@H](c1c(C)ccnc1N)[C@H]1CCCCN1C | 700,135,037 | [C][N][C@@H1][Branch1][=N][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][N][C@H1][C][C][C][C][N][Ring1][=Branch1][C] |
c1cnn2c(CN3CC[C@@H]4C[C@H]4C3)cnc2c1 | 2,004,731,076 | [C][C][=N][N][C][Branch1][=N][C][N][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][=C][N][=C][Ring1][=N][C][=Ring1][P] |
O=C(CN(Cc1ccoc1)C1CCCCC1)NCc1ccc(C(=O)N2CCOCC2)cc1 | 303,956,815 | [O][=C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] |
CN[C@H](CN1C[C@@H]2[C@H](C1)C2(F)F)C1(C)CCC1 | 2,024,222,294 | [C][N][C@H1][Branch2][Ring1][C][C][N][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][C][Branch1][C][C][C][C][C][Ring1][Branch1] |
COC[C@H](C[C@H](O)[C@@H]1CC[C@@H](C)N1)C(C)C | 1,991,076,564 | [C][O][C][C@H1][Branch1][S][C][C@H1][Branch1][C][O][C@@H1][C][C][C@@H1][Branch1][C][C][N][Ring1][=Branch1][C][Branch1][C][C][C] |
Cc1nc2sccn2c1CN(C)C(=O)C(=O)c1ccc(F)cc1 | 349,179,821 | [C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][=Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
O=C(Cc1nc(C(F)(F)F)cs1)N1CC(Cc2ccco2)C1 | 1,362,954,469 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][S][Ring1][=Branch2][N][C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#Branch2] |
Cn1cc(C(=O)N2CCCC23CN(C(=O)C24CC(NC(=O)OC(C)(C)C)(C2)C4)C3)cn1 | 1,842,445,578 | [C][N][C][=C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][N][C][Ring1][=N][C][Ring2][Ring1][Ring1][C][=N][Ring2][Ring1][=C] |
CN1CC[C@@H](C(=O)N2CCC[C@@H]2CN(C)CCCCC(F)(F)F)C1 | 1,700,366,719 | [C][N][C][C][C@@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][#Branch1] |
CCN(CCCNC(=O)[C@@H](C)OCC(C)C)C(=O)OC(C)(C)C | 1,443,424,433 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
COc1ccc2ccccc2c1-c1cc(CSCC(=O)Nc2cc(F)ccc2F)on1 | 481,963,111 | [C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][=C][Branch2][Ring1][Branch1][C][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][O][N][=Ring2][Ring1][Ring1] |
CC[C@H]1CCN[C@H]1C(=O)C[C@H]1[C@@H]2COC[C@@H]21 | 1,988,137,773 | [C][C][C@H1][C][C][N][C@H1][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
CNC[C@H]1[C@@H](C)CCN1CCOCC(C)C | 1,937,138,837 | [C][N][C][C@H1][C@@H1][Branch1][C][C][C][C][N][Ring1][=Branch1][C][C][O][C][C][Branch1][C][C][C] |
COc1c[nH]c(C(=O)NCCNC(=O)[C@H]2CCCOC2)cc1=O | 1,740,501,482 | [C][O][C][=C][NH1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][O][C][Ring1][=Branch1][=C][C][Ring2][Ring1][Ring2][=O] |
CC[C@H](C)[C@H](C)C(=O)NC[C@H]1C[C@H](N=c2cc[nH]c(C#N)n2)C1 | 1,091,475,785 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][=C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][Ring1][=N] |
C=C[C@@H]1OCC[C@H]1C(=O)N[C@H]1C[C@H](CNCc2cncs2)C1 | 984,826,212 | [C][=C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][O][C][N][C][C][=C][N][=C][S][Ring1][Branch1][C][Ring1][N] |
CC(F)(F)COC(=O)C1(C)CCNCC1 | 703,602,009 | [C][C][Branch1][C][F][Branch1][C][F][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][N][C][C][Ring1][#Branch1] |
Cc1c(N)cccc1CN1[C@@H]2COC[C@H]1C2 | 1,992,352,728 | [C][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][N][C@@H1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1] |
COC(=O)[C@@](CN)(COC(C)(C)C)CC1CC1 | 383,863,804 | [C][O][C][=Branch1][C][=O][C@@][Branch1][Ring1][C][N][Branch1][O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring1] |
CNc1ncc(F)cc1C(=O)N1CCC[C@@H]1C | 234,512,563 | [C][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C] |
CC(C)COC(=O)N1CCCN(C(=O)[C@@]2(C)CC2(Br)Br)CC1 | 1,542,676,060 | [C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][Br][Br][C][C][Ring1][#C] |
O=C(NCc1ccccc1CN1CCC(O)CC1)C(=O)N1CCc2ccccc2[C@@H]1CO | 517,421,562 | [O][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][O] |
COc1ccc(N(C)C(=O)Cc2cccc(OCc3cccc(Cl)c3)c2)cc1OC | 592,612,349 | [C][O][C][=C][C][=C][Branch2][Ring1][P][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2][O][C] |
C[C@@H](CNC(=O)OC(C)(C)C)N[C@@H]1[C@@H](CN)CCCC12CCC2 | 1,924,821,355 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C@@H1][C@@H1][Branch1][Ring1][C][N][C][C][C][C][Ring1][Branch2][C][C][C][Ring1][Ring2] |
CCC[C@H](CC)C(=O)N[C@H]1C[C@@H](NCc2ccc3nonc3c2)C1 | 1,376,486,517 | [C][C][C][C@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][S][N][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][Ring1][#C] |
C[C@H](C[C@@H]1CCCO1)NCCC1CN(C)C1 | 1,936,328,145 | [C][C@H1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][N][C][C][C][C][N][Branch1][C][C][C][Ring1][Branch1] |
CCCc1cnn([C@@H]2COC[C@@H]2OC)c1 | 1,958,284,471 | [C][C][C][C][C][=N][N][Branch1][#Branch2][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O][C][C][=Ring1][N] |
Cc1ccc(CNC(=O)N[C@@H](C)CN2CCN(c3ccccn3)CC2)cc1S(C)(=O)=O | 429,090,833 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][#Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCn1cccc1C(=O)N(C)C[C@@H](C)NC(=O)c1c(C)oc(C)c1C | 1,427,571,564 | [C][C][N][C][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C] |
CCCCOCCn1c(CN2CCCC2=O)nnc1N1CC[C@H](c2ccc(F)cc2)C1 | 1,709,679,620 | [C][C][C][C][O][C][C][N][C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][=N][N][=C][Ring1][N][N][C][C][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][N] |
F[C@]1(COC[C@@H]2C[C@@H]3C[C@H]3CO2)CCNC1 | 1,984,455,473 | [F][C@][Branch1][#C][C][O][C][C@@H1][C][C@@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][#Branch1][C][C][N][C][Ring1][#C] |
CC(C(=O)NCC1[C@@H]2CN(CC[C@H]3CCOC3)C[C@@H]12)=C1CCCC1 | 1,734,163,447 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][#Branch2][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][N][=C][C][C][C][C][Ring1][Branch1] |
C=C/C=C/CC[C@H](NN)c1cnn2ccncc12 | 713,748,974 | [C][=C][/C][=C][/C][C][C@H1][Branch1][Ring1][N][N][C][C][=N][N][C][=C][N][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
CN(CC(C)(C)F)C(=O)[C@H]1CCCC[C@@H]1CN | 2,001,405,774 | [C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][F][C][=Branch1][C][=O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N] |
C[C@@H](C(=O)Nc1cccc(NC(=O)C(=O)NCCN2CCOC(C)(C)C2)c1)n1cccn1 | 523,231,364 | [C][C@@H1][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] |
CC(C)[C@@H]1C[C@H]1CNC[C@H]1CCNC(=O)C1 | 1,897,507,962 | [C][C][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][N][C][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1] |
N[C@H](c1cc(Cl)cc(Br)c1)[C@@H]1CC2CCC1CC2 | 2,081,554,445 | [N][C@H1][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C@@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1] |
CNc1nccnc1C(=O)NC[C@@H]1C[C@H]1C(C)C | 2,079,500,484 | [C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][C] |
CCOCC1(C(=O)NC[C@@H](C)N[C@@H]2CCC(=O)NC2=O)CC1 | 1,265,791,789 | [C][C][O][C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C@@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C] |
C[C@@H](c1ccccn1)N(C)S(=O)(=O)c1cccnc1C(F)(F)F | 344,387,168 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)(C)CS[C@]1(C(=O)O)C[C@@H]2C[C@H](OCc3ccccc3)C[C@@H]21 | 2,307,014,138 | [C][C][Branch1][C][C][Branch1][C][C][C][S][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][=N][Ring2][Ring1][C] |
CC(C)[C@@H](N)[C@H](C)N(C)Cc1cnn(C)c1 | 1,936,114,163 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
CCOc1ccccc1NC(=O)C[S@@](=O)Cc1ccc(Oc2ccccc2F)c(F)c1 | 524,071,733 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][F][=C][Ring1][#C] |
CCN(C[C@H]1CCCO1)c1nnc(Cc2cccnc2)n1Cc1ccc(OC)cc1F | 1,710,121,621 | [C][C][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][F] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)Cc3cc(F)cc(F)c3)C[C@@H]21)c1cccc(O)n1 | 1,786,043,565 | [O][=C][Branch2][Ring2][#Branch1][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C@@H1][Ring1][P][Ring2][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1] |
CCCN[C@@H](COC1CCCCC1)c1cccc(Br)c1 | 709,504,580 | [C][C][C][N][C@@H1][Branch1][O][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1[C@H](CNC(=O)c2ccc(Br)cc2O)C[C@@H]2OCC[C@@H]21 | 2,174,775,860 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][Ring2][Ring1][Ring2] |
O=S(=O)(N[C@@H]1CCCC(F)(F)C1)c1cnccc1C(F)(F)F | 442,733,320 | [O][=S][=Branch1][C][=O][Branch1][S][N][C@@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C][=C][N][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H]1C[C@@H]1[C@H](O)[C@H](N)CC1C[C@@H]2CC[C@H](C1)O2 | 2,010,700,785 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][Branch1][C][O][C@H1][Branch1][C][N][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1] |
CC[C@H]1COCCN1c1cc(F)cc(CN)c1 | 227,588,531 | [C][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][Ring1][C][N][=C][Ring1][=Branch2] |
COC(=O)CC[C@H]1NC(=O)N(CC[C@H]2CC(=O)N(C)C2)C1=O | 1,332,390,199 | [C][O][C][=Branch1][C][=O][C][C][C@H1][N][C][=Branch1][C][=O][N][Branch1][S][C][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][C][Ring1][#C][=O] |
C[C@H](C1CC1)n1nccc1NC(=O)N1CC(CO)(c2ccccc2)C1 | 579,690,040 | [C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
CNCC[S@](C)(=O)=NCCC(F)(F)Cl | 1,955,596,016 | [C][N][C][C][S@][Branch1][C][C][=Branch1][C][=O][=N][C][C][C][Branch1][C][F][Branch1][C][F][Cl] |
CO[C@@H]1C[C@H](CNC[C@H]2C[C@@H](C)N2)C1(C)C | 1,939,688,267 | [C][O][C@@H1][C][C@H1][Branch1][=N][C][N][C][C@H1][C][C@@H1][Branch1][C][C][N][Ring1][Branch1][C][Ring1][N][Branch1][C][C][C] |
CN(CC(=O)NC[C@@H](CO)NC(=O)c1ccoc1)C1CCC1 | 1,405,300,118 | [C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
CC(C)(C)OC(=O)N[C@@H]1C[C@@](N)(c2ccc(N3CCCC3)cc2)C1(C)C | 2,129,703,451 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@@][Branch1][C][N][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Ring1][S][Branch1][C][C][C] |
Nc1cncc(CNC(=O)[C@@H]2C[C@@H]2C2CCC2)c1 | 2,081,859,140 | [N][C][=C][N][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][=C][Ring1][P] |
COc1ccc(Cn2c(C(=O)N3CCCC3)nnc2N2CCS[C@@H](C(C)C)C2)cc1F | 1,315,481,852 | [C][O][C][=C][C][=C][Branch2][Ring2][Branch1][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][N][C][C][S][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][N][F] |
CC(=O)CCCC(=O)N(C)[C@@H]1CCN(C(=O)c2cc[nH]c2C(C)C)C1 | 1,492,002,923 | [C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][Branch1][C][C][C][C][Ring1][#C] |
CCN[C@H]1[C@H](CN2CCC(=CBr)C2)CCOC12CCC2 | 2,172,354,658 | [C][C][N][C@H1][C@H1][Branch1][=N][C][N][C][C][C][=Branch1][Ring1][=C][Br][C][Ring1][#Branch1][C][C][O][C][Ring1][=C][C][C][C][Ring1][Ring2] |
CC(C)[C@](C)(CNC(=O)OC(C)(C)C)Nc1ncncc1C(=O)O | 1,998,878,929 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CC(C)NC[C@@]1(Cc2ccccc2Br)CCC12CCC2 | 2,166,779,600 | [C][C][Branch1][C][C][N][C][C@@][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][C][C][Ring1][N][C][C][C][Ring1][Ring2] |
C=C[C@](C)(CC)C(=O)NC[C@@H](C)N(C)C(=O)Cc1cncnc1 | 1,756,066,636 | [C][=C][C@][Branch1][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][=C][N][=C][Ring1][=Branch1] |