smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCC[C@H](CO)SC[C@@H]1C[C@@H]2COC[C@@H]2N1 | 1,904,906,322 | [C][C][C][C@H1][Branch1][Ring1][C][O][S][C][C@@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][Ring1][Branch2] |
C#CCN1CCN(c2nnc(COCC3CC3)n2CC=C)CC1 | 1,342,306,548 | [C][#C][C][N][C][C][N][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][C][O][C][C][C][C][Ring1][Ring1][N][Ring1][O][C][C][=C][C][C][Ring2][Ring1][Ring2] |
CC[C@H](OC)C(=O)N[C@H]1[C@@H]2CN(C(=O)[C@H]3CCN(C)C3=O)C[C@@H]21 | 1,494,406,067 | [C][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][C@@H1][Ring1][=C][Ring1][#C] |
C[C@H]1CN(CC2(CO)CCCC2)C[C@]1(C)CO | 694,713,501 | [C][C@H1][C][N][Branch1][=N][C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][C][C@][Ring1][=N][Branch1][C][C][C][O] |
O=C(NC[C@H](NCCCF)C1CC1)[C@H]1CCCCN1C1CCCC1 | 1,265,367,806 | [O][=C][Branch1][S][N][C][C@H1][Branch1][=Branch1][N][C][C][C][F][C][C][C][Ring1][Ring1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1] |
Cc1nc([C@H](C)N2CC[C@]3(CCCNC3)C2)n[nH]1 | 852,747,906 | [C][C][=N][C][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][N][C][C][C@][Branch1][Branch2][C][C][C][N][C][Ring1][=Branch1][C][Ring1][#Branch2][=N][NH1][Ring1][P] |
COc1ccc2c(c1F)CC[C@@H]2NCc1ccc(NC(=O)CCCOc2ccccc2)cc1 | 564,143,516 | [C][O][C][=C][C][=C][C][=Branch1][Branch1][=C][Ring1][=Branch1][F][C][C][C@@H1][Ring1][#Branch1][N][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] |
CO[C@@H]1C[C@@H](O)CN(S(=O)(=O)c2cccnc2NN)C1 | 2,165,327,367 | [C][O][C@@H1][C][C@@H1][Branch1][C][O][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][C][Ring2][Ring1][C] |
CC1(C)C[C@@H](NC[C@H]2C[C@@H]3COC[C@@H]3O2)CN(Cc2ccccc2)C1 | 2,308,206,473 | [C][C][Branch1][C][C][C][C@@H1][Branch1][#C][N][C][C@H1][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][O][Ring1][Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] |
COC[C@H](C)[C@H](O)C1(CN)C[C@H](C)O[C@@H](C)C1 | 724,266,458 | [C][O][C][C@H1][Branch1][C][C][C@H1][Branch1][C][O][C][Branch1][Ring1][C][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch2] |
CO[C@@H](CCS(C)(=O)=O)CNC(=O)[C@H]1C[C@@H]2NCC[C@@H]21 | 2,364,226,233 | [C][O][C@@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][N][C][=Branch1][C][=O][C@H1][C][C@@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
O=C(N[C@@H](Cc1ccc(Cl)cn1)C(=O)O)OCc1ccccc1 | 703,878,429 | [O][=C][Branch2][Ring1][=Branch1][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCc1cnc(Cn2c(C(=O)N3CCCC3)nnc2N2CCC(C(=O)NC)CC2)s1 | 1,727,436,398 | [C][C][C][=C][N][=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][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch2][S][Ring2][Ring1][N] |
CNS(=O)(=O)CCn1c(-c2cccc(C)n2)nnc1N1CCO[C@@H](c2ccco2)C1 | 1,729,744,267 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][O][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O] |
Cc1ccccc1[C@H]1CN(C(=O)c2sccc2S(=O)(=O)NCc2ccco2)CCO1 | 607,692,949 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][O][Ring2][Ring1][#Branch1] |
C#CCN1CCC(C(=O)N[C@H]2CCN(CC(=O)N(C)C)[C@H](C)C2)CC1 | 948,071,400 | [C][#C][C][N][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][=N][C][C][Ring2][Ring1][=Branch1] |
CO[C@H](C)CCNC(=O)CC1(NC(=O)OC(C)(C)C)CCN(Cc2ccccc2)CC1 | 1,637,018,340 | [C][O][C@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] |
CCCCCN[C@@]1(C(=O)O)CCC2(CNC2)C1 | 2,305,707,887 | [C][C][C][C][C][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][O] |
Cc1sc([C@H](OCCCN)C2=CCCC2)c(C)c1Br | 2,276,291,012 | [C][C][S][C][Branch1][S][C@H1][Branch1][=Branch1][O][C][C][C][N][C][=C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][C][=Ring1][P][Br] |
CN1CCC[C@H]1CNC1=NCCCS1 | 226,116,998 | [C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][=N][C][C][C][S][Ring1][=Branch1] |
COC1CC(N(C)Cc2cc(C)no2)C1 | 352,219,210 | [C][O][C][C][C][Branch1][S][N][Branch1][C][C][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][=N] |
CC[C@@H](CSC)Nc1ncncc1C(=O)O | 300,898,570 | [C][C][C@@H1][Branch1][Ring2][C][S][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CCN(CC)[C@H](CNC(=O)C(=O)Nc1cc(F)cc(S(N)(=O)=O)c1)c1ccco1 | 606,057,747 | [C][C][N][Branch1][Ring1][C][C][C@H1][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O][C][=C][C][=C][O][Ring1][Branch1] |
COCCn1nccc1C(=O)N1[C@H]2CC[C@@H]1C[C@H](NC(=O)c1ccc(C#N)nc1C(F)(F)F)C2 | 1,797,054,780 | [C][O][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][N][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch1] |
COC[C@H](NC(=O)N1CCC[C@H]1c1cc(OC)ccc1OC)C1CC1 | 127,072,701 | [C][O][C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][C][C][Ring1][Ring1] |
C[C@H]1CNC[C@H]1CCN=c1c(F)c[nH]cc1F | 1,999,081,392 | [C][C@H1][C][N][C][C@H1][Ring1][Branch1][C][C][N][=C][C][Branch1][C][F][=C][NH1][C][=C][Ring1][#Branch1][F] |
C[C@@H]1CCC[C@@H]1N1[C@H]2CC[C@H]1[C@H](O)[C@@H](O)C2 | 1,988,777,064 | [C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C@H1][C][C][C@H1][Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][=Branch2] |
C[C@H](C#N)C(=O)N1CCN(C(=O)Cc2ccccc2Cl)CC1 | 347,041,294 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] |
O=C1CCCN1CCN1CCN(C(=O)C[C@H]2CCOC2)C(=O)C1 | 1,855,295,873 | [O][=C][C][C][C][N][Ring1][Branch1][C][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C@H1][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#C] |
N#Cc1ccc2c(c1)[C@@H](NCCCN1CCCS1(=O)=O)CC2 | 589,342,569 | [N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Branch1][S][N][C][C][C][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][C][C][Ring1][P] |
C[C@@H]1COCC[C@@H]1NC(=O)NCc1ccc(-c2cccnc2)cc1 | 433,395,652 | [C][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][N] |
CCOCCCNC[C@@H](NC(=O)[C@@H]1CCC(F)(F)C1)C(C)(C)C | 1,717,960,127 | [C][C][O][C][C][C][N][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
C#CCN1CC[C@@H]2CN(C(=O)[C@H](C)c3c(C)n[nH]c3C)[C@@H]2C1 | 1,084,726,296 | [C][#C][C][N][C][C][C@@H1][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C@@H1][Ring1][#C][C][Ring2][Ring1][Ring1] |
CCOc1cnc(C(=O)N2CCO[C@]3(CCN(C(=O)c4ccn(C(C)C)n4)C3)C2)cn1 | 1,780,380,640 | [C][C][O][C][=C][N][=C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][O][C@][Branch2][Ring1][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][Ring1][#C][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][N] |
CCN(C(=O)c1cc(NC(=O)N(CCc2nccs2)C(C)C)ccc1Cl)C(C)C | 490,506,956 | [C][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][Cl][C][Branch1][C][C][C] |
C[C@H](CNC(=O)[C@@H](C)C(C)(F)F)N(C)C(=O)Cc1ccc(F)cc1 | 1,383,117,324 | [C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][F][F][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CN1CCC(CN(C)Cc2cncc(N)c2)CC1 | 2,033,592,130 | [C][N][C][C][C][Branch2][Ring1][C][C][N][Branch1][C][C][C][C][=C][N][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][C][Ring1][P] |
CC[C@](C)(O)CO[C@@H]1C[C@H]2CC[C@@H](N2)[C@H]1C | 685,966,015 | [C][C][C@][Branch1][C][C][Branch1][C][O][C][O][C@@H1][C][C@H1][C][C][C@@H1][Branch1][Ring2][N][Ring1][Branch1][C@H1][Ring1][Branch2][C] |
C#CCC1(C(=O)N2CCC3(CC2)CNC(=O)N3C)CCCCC1 | 819,755,510 | [C][#C][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][C][C][C][Ring2][Ring1][Ring2] |
O=C(NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3CCC=CO3)C[C@@H]21)c1ccc(OC(F)F)cn1 | 1,785,746,035 | [O][=C][Branch2][Ring1][=C][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][O][Ring1][=Branch1][C][C@@H1][Ring1][=C][Ring1][P][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=N][Ring1][#Branch2] |
OC[C@@H]1C[C@H](N[C@@H]2C[C@@H]3OCCC[C@@H]32)[C@@H]2C[C@H]12 | 1,906,618,858 | [O][C][C@@H1][C][C@H1][Branch1][=C][N][C@@H1][C][C@@H1][O][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch2][C@@H1][C][C@H1][Ring1][#C][Ring1][Ring1] |
CC(C)CO[C@@H]1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@]2(O)CCC[C@@H]2C)C1 | 1,761,145,617 | [C][C][Branch1][C][C][C][O][C@@H1][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C@][Branch1][C][O][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] |
Cn1nnc([C@H](N)CC23CCC(CC2)CC3)n1 | 2,012,795,987 | [C][N][N][=N][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][=N][Ring1][S] |
CCc1csc(CNC[C@@H]2CC[C@@H]2CN)n1 | 1,940,091,154 | [C][C][C][=C][S][C][Branch1][N][C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][=N][Ring1][=C] |
Cc1cc(C(F)F)oc1C(=O)N[C@H](C)CNCc1ccc(F)cn1 | 1,439,158,792 | [C][C][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][O][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
NC1CCC(CNC(=O)C(F)(F)F)CC1 | 148,140,258 | [N][C][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C] |
C#CCN1C[C@@H](NC(=O)c2ccnn2CC(C)C)CC[C@@H]1C | 1,071,544,124 | [C][#C][C][N][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][C][C@@H1][Ring2][Ring1][C][C] |
C[C@H]1C(CNC(=O)CNC2CCCC2)[C@@H]1C | 1,895,723,246 | [C][C@H1][C][Branch1][S][C][N][C][=Branch1][C][=O][C][N][C][C][C][C][C][Ring1][Branch1][C@@H1][Ring1][=C][C] |
CCc1[nH]ccc1C(=O)N[C@H]1CCN(C(=O)C#CC2CC2)C[C@@H]1O | 991,433,131 | [C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][=N][O] |
CC(C)CCN[C@]1(C(=O)O)CO[C@@H](C2CC2)C1 | 2,304,913,858 | [C][C][Branch1][C][C][C][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][O][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][O] |
CN(Cc1ccncc1)C[C@H](N)C1(Cl)CC1 | 1,995,075,448 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C@H1][Branch1][C][N][C][Branch1][C][Cl][C][C][Ring1][Ring2] |
C[C@@H]1CN(c2ccc(CNC(=O)c3cc(Cl)ccc3Br)cc2F)C[C@@H](C)O1 | 917,710,585 | [C][C@@H1][C][N][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Br][C][=C][Ring2][Ring1][C][F][C][C@@H1][Branch1][C][C][O][Ring2][Ring1][#Branch2] |
COc1cc(CCNC(=O)[C@@H]2COCC[C@@H]2c2ccccc2)ccn1 | 1,411,499,631 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][#Branch1] |
CO[C@H]1C[C@H](N(C)CC2(CBr)CCOCC2)C1(C)C | 2,100,156,612 | [C][O][C@H1][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][C][Branch1][Ring1][C][Br][C][C][O][C][C][Ring1][Branch2][C][Ring1][#C][Branch1][C][C][C] |
CCOC(=O)NC1(C(N)=S)CCC(C)CC1 | 40,361,612 | [C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=S][C][C][C][Branch1][C][C][C][C][Ring1][#Branch2] |
COc1cccc(C(=O)C(C)(C)CCN)n1 | 1,980,340,819 | [C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][N][=N][Ring1][=C] |
CCCN(CCNC(=O)[C@@H](C)C#N)C(=O)[C@H](C)C(F)(F)F | 1,387,440,106 | [C][C][C][N][Branch1][=C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H]1C[C@@H]1C(=O)Nc1nc(C(C)(C)N)cs1 | 2,243,452,730 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][N][=C][S][Ring1][=Branch2] |
CC(C)(C)OC(=O)N1CCC[C@@](C)(CNC(=O)N2CCO[C@H](c3noc(C4CC4)n3)C2)C1 | 1,680,933,717 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][=C][C][Ring2][Ring1][=Branch2] |
C[C@H]1C[C@@H](C)C[C@H](NC[C@@H](C)c2nn[nH]n2)C1 | 392,611,378 | [C][C@H1][C][C@@H1][Branch1][C][C][C][C@H1][Branch1][=C][N][C][C@@H1][Branch1][C][C][C][N][=N][NH1][N][=Ring1][Branch1][C][Ring1][S] |
CCCS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2csc(N(C)C)n2)c(OC)c1 | 677,748,274 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] |
CO[C@H]1CCC[C@@](N[C@H]2C=CCC2)(C(=O)O)C1 | 2,304,871,555 | [C][O][C@H1][C][C][C][C@@][Branch1][=Branch2][N][C@H1][C][=C][C][C][Ring1][Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#C] |
COc1cc(F)ccc1C(=O)N1CC[C@@]2(CN(C(=O)Cn3ccccc3=O)CCO2)C1 | 1,784,911,928 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C@@][Branch2][Ring1][Branch2][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][C][O][Ring1][S][C][Ring2][Ring1][Ring2] |
CS[C@@H](C)CCN[C@H](C)COCCN | 395,532,676 | [C][S][C@@H1][Branch1][C][C][C][C][N][C@H1][Branch1][C][C][C][O][C][C][N] |
CCN(C)CCC(=O)N1CC[C@](C)(NC(=O)C[C@@H](C)CC(C)C)C1 | 1,453,874,521 | [C][C][N][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][S] |
C[C@H](CCCO)CN[C@H]1C[C@@H](NC(=O)OC(C)(C)C)C12CCC2 | 405,224,861 | [C][C@H1][Branch1][Branch1][C][C][C][O][C][N][C@H1][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][C][Ring1][Ring2] |
Cc1ccc(C2(OCC(=O)O)CCC2)nc1 | 2,245,587,740 | [C][C][=C][C][=C][Branch1][S][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][C][C][Ring1][=Branch2][N][=C][Ring1][#C] |
COc1cc(/C=C/C(=O)N2CCCC23CN(C(=O)c2cc[nH]n2)C3)cc(OC)c1OC | 1,845,949,068 | [C][O][C][=C][C][Branch2][Ring1][S][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][N][=Ring1][Branch1][C][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][O][C] |
CCCC1CC(CN)(N2CCC[C@H](NC(=O)OC(C)(C)C)C2)C1 | 1,990,465,549 | [C][C][C][C][C][C][Branch1][Ring1][C][N][Branch2][Ring1][=Branch2][N][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][Ring2][Ring1][Ring2] |
CN(C[C@H](O)CN[C@@H]1CCc2ccccc21)C(=O)C(C)(C)C1CC1 | 1,379,815,688 | [C][N][Branch2][Ring1][Branch1][C][C@H1][Branch1][C][O][C][N][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1] |
O=C1COc2ccccc2CN1CCNC(=O)N1CCN(C(=O)c2ccc(O)cc2)CC1 | 1,313,276,212 | [O][=C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C] |
CCCCC(=O)N[C@@H]1CCN(C(=O)Cc2ncccc2F)C[C@H]1CC | 1,534,634,787 | [C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C@H1][Ring1][S][C][C] |
O=S1(=O)CC[C@H](NN=Cc2ccc(N3CCC(O)CC3)cc2)C1 | 853,253,182 | [O][=S][=Branch1][C][=O][C][C][C@H1][Branch2][Ring1][=Branch2][N][N][=C][C][=C][C][=C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring2][Ring1][=Branch1] |
Cc1ccc(CN2CC[C@H](C)N[C@@H](CO)C2)cc1 | 251,478,722 | [C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][C@H1][Branch1][C][C][N][C@@H1][Branch1][Ring1][C][O][C][Ring1][#Branch2][C][=C][Ring1][P] |
C[C@@H](OC(=O)[C@@](C)(C#N)CC(=O)O)c1nc(C(C)(C)C)no1 | 820,161,862 | [C][C@@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C@@][Branch1][C][C][Branch1][Ring1][C][#N][C][C][=Branch1][C][=O][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2] |
CN(C[C@@H]1CCCCO1)C(C)(C)C(N)=S | 694,052,568 | [C][N][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=S] |
C[C@H](NCCCc1ccccn1)C(=O)O | 693,647,753 | [C][C@H1][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CNC(=O)CN1CC(N(C)C(=O)CCOC2CCOCC2)C1 | 1,407,073,182 | [C][N][C][=Branch1][C][=O][C][N][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][O][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][P] |
Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)N[C@@H](C)c1ccccc1OC(C)C | 916,081,912 | [C][C][=N][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][Cl][=C][Ring1][=C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C] |
C=C(C)C(C)(C)C(=O)NC[C@]1(C)CN([C@H](C)C(=O)NC)CCO1 | 1,108,115,671 | [C][=C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][N][Branch1][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][Ring1][=N] |
CCCN[C@@H](Cc1ccc(Br)cc1Cl)[C@H]1CC12CC2 | 698,046,855 | [C][C][C][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1] |
CCOCCN(CC)[C@H]1CC[C@H]1C(=O)O | 249,712,321 | [C][C][O][C][C][N][Branch1][Ring1][C][C][C@H1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O] |
CC[C@@H]1C[C@H]1CCNC[C@@H]1CO[C@H](C)CN1 | 1,896,794,767 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][N][C][C@@H1][C][O][C@H1][Branch1][C][C][C][N][Ring1][#Branch1] |
CC(C)C(=O)N1C[C@@H](COC(=O)C[C@H](C)c2ccccc2)CC1=O | 1,855,144,425 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][=O] |
COC[C@@H]1CN([C@H]2CCC(=O)C2)CC(C)(C)O1 | 2,008,480,949 | [C][O][C][C@@H1][C][N][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][O][Ring1][=C] |
CC(C)C(C)(C)C(=O)N1CC[C@@H](C)[C@H]1C(=O)O | 1,944,620,524 | [C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O] |
COC(C)(C)[C@@H](N)[C@H](O)CC12COC(C)(C1)C2 | 2,023,926,553 | [C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C][C][O][C][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1] |
CSc1ccc(CCn2c(C(=O)N3CCCC3)nnc2N2CCN(C)C(=O)C2)cc1 | 1,750,269,949 | [C][S][C][=C][C][=C][Branch2][Ring2][Branch1][C][C][N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][=C][Ring1][N][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][=C][Ring2][Ring1][N] |
C[C@H](OC[C@](C)(N)C(F)F)C(F)(F)F | 2,242,477,440 | [C][C@H1][Branch1][#C][O][C][C@][Branch1][C][C][Branch1][C][N][C][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] |
Cc1cccc(-c2nnc(N3CCN(c4ncccc4C#N)CC3)n2CC(=O)NC(C)C)n1 | 1,751,622,544 | [C][C][=C][C][=C][C][Branch2][Ring2][O][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][N][Branch1][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][Ring2][Ring1][S] |
C[C@@H](N)CCCS(=O)(=O)C(F)(F)F | 693,379,322 | [C][C@@H1][Branch1][C][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F] |
CC(C)(C)CC1CC(Oc2ncnc(=N)[nH]2)C1 | 2,014,698,419 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][=N][O][C][=N][C][=N][C][=Branch1][C][=N][NH1][Ring1][#Branch1][C][Ring1][N] |
NC[C@H]1C[C@H](C(=O)N[C@H]2C[C@@H]3C[C@H]2C[C@H]3F)C1 | 2,298,174,387 | [N][C][C@H1][C][C@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][F][C][Ring1][#C] |
Fc1ccc([C@@H](Nc2cccc(COc3ccc4c(c3)OCO4)c2)c2cnccn2)cc1 | 544,382,276 | [F][C][=C][C][=C][Branch2][Ring2][#Branch2][C@@H1][Branch2][Ring1][=C][N][C][=C][C][=C][C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][Ring1][P][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] |
Cc1cnc(C)c(O[C@H]2CCC[C@@]2(C)CN)n1 | 2,249,919,697 | [C][C][=C][N][=C][Branch1][C][C][C][Branch1][=C][O][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][C][N][=N][Ring1][S] |
Cc1ncc(NC(=O)[C@@H]2CCC(=O)N(C)[C@H]2c2ccc(C(F)(F)F)cc2)cc1C(N)=O | 1,535,346,410 | [C][C][=N][C][=C][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Ring1][Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][O][C][Branch1][C][N][=O] |
Cc1ccc([C@@H](C)N2CC(CO)(C(=O)O)C2)o1 | 2,022,964,751 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][C][Branch1][Ring1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2][O][Ring1][S] |
CC1(C)CNC[C@H](CN2C[C@@H]3C[C@@H]3[C@H]3C[C@@H]32)O1 | 2,005,810,323 | [C][C][Branch1][C][C][C][N][C][C@H1][Branch1][S][C][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@H1][C][C@@H1][Ring1][Ring1][Ring1][Branch2][O][Ring1][S] |
COc1cc(CCNC(=O)N[C@H]2CCCc3ccccc3C2)ccn1 | 1,479,084,873 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=C][C][=N][Ring2][Ring1][#Branch1] |
C=CCOCC(=O)NC[C@H]1CN(C(=O)c2ccc(C)o2)C[C@H]1C | 1,051,891,212 | [C][=C][C][O][C][C][=Branch1][C][=O][N][C][C@H1][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][C@H1][Ring1][=N][C] |