smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C=CCO[C@@H](C)C(=O)N1CC2(C[C@@H](NC(=O)Cc3ccoc3)CO2)C1 | 1,068,824,732 | [C][=C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][O][C][=Ring1][Branch1][C][O][Ring1][=C][C][Ring1][P] |
CN(C)[C@@H]1CCC[C@H](N=c2cccc(O)[nH]2)C1 | 2,000,952,759 | [C][N][Branch1][C][C][C@@H1][C][C][C][C@H1][Branch1][=N][N][=C][C][=C][C][=C][Branch1][C][O][NH1][Ring1][#Branch1][C][Ring1][=C] |
COc1ccc(-c2[nH]c3ccccc3c2CCC(=O)NCc2ccc3ccccc3n2)cc1 | 642,370,136 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][#C] |
Cc1sc([C@H](N)[C@H]2CCCN(Cc3ccccc3)C2)c(C)c1C | 2,243,985,597 | [C][C][S][C][Branch2][Ring1][Branch2][C@H1][Branch1][C][N][C@H1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][Branch1][C][C][C][=Ring2][Ring1][Branch1][C] |
O=C(Nc1cncc(F)c1)OC1CCNCC1 | 1,941,515,228 | [O][=C][Branch1][=N][N][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][C][C][N][C][C][Ring1][=Branch1] |
C[C@H](F)CCNC(=O)N[C@@H](C)C(C)(C)O | 656,006,184 | [C][C@H1][Branch1][C][F][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][O] |
OCCCN1CCC[C@@H]1Cn1c([C@H]2CCCO2)nnc1N1CCC(CC(F)(F)F)CC1 | 1,521,644,743 | [O][C][C][C][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][Branch1][Branch2][C@H1][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O] |
O=C(Nc1cnc2c(F)cccc2c1)C(=O)N[C@@H]1CCC[C@@H](F)C1 | 1,327,268,947 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][N][=C][C][Branch1][C][F][=C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][C][F][C][Ring1][#Branch1] |
CSCC(=O)N(C)CCn1cccc1 | 1,884,670,792 | [C][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=C][C][=C][Ring1][Branch1] |
O=C(CCN1C(=O)N[C@@H](C2CCCCCC2)C1=O)NC1CCCCC1 | 653,514,242 | [O][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=N][=O][N][C][C][C][C][C][C][Ring1][=Branch1] |
CN(C[C@H]1CCC[C@H]1Cl)C(=O)c1cn(C)nc1Br | 2,052,976,141 | [C][N][Branch1][#Branch2][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Cl][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][Br] |
COc1ccccc1C[C@]1(O)C[C@H]2NCC[C@@H]21 | 1,949,089,924 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Branch1][C][O][C][C@H1][N][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2] |
O=C(Nc1ccc(COc2ccccc2)cc1)N1CCC[C@](CO)(Cc2ccccc2)C1 | 463,633,619 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][C][C][C@][Branch1][Ring1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
CN1CCC(NC(=O)CCc2ccc[nH]2)CC1 | 1,866,252,515 | [C][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][S] |
C[C@@H]1[C@H](C[C@H](N)[C@@H]2CN(C)CCCN2C)[C@@H]1C | 1,998,541,524 | [C][C@@H1][C@H1][Branch2][Ring1][Ring1][C][C@H1][Branch1][C][N][C@@H1][C][N][Branch1][C][C][C][C][C][N][Ring1][Branch2][C][C@@H1][Ring1][#C][C] |
C[C@H]1CCN(C(=O)OC(C)(C)C)[C@H]1CNC(=O)CCBr | 1,954,647,542 | [C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][N][C][N][C][=Branch1][C][=O][C][C][Br] |
COC[C@H](C)C(=O)N1CC[C@H](N(C)c2snc(C)c2C#N)C1 | 1,095,114,015 | [C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][P][N][Branch1][C][C][C][S][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][#N][C][Ring1][#C] |
CC(C)[S@](C)(=O)=NCC[C@@H](CN)C1CC1 | 1,913,897,881 | [C][C][Branch1][C][C][S@][Branch1][C][C][=Branch1][C][=O][=N][C][C][C@@H1][Branch1][Ring1][C][N][C][C][C][Ring1][Ring1] |
COCCCOc1cccc(C(=O)O[C@H](C)C(=O)N2CCN(c3ncccn3)CC2)c1 | 745,257,513 | [C][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][=C][Ring2][Ring1][=Branch2] |
C=C[C@@](C)(O)CC(=O)NC[C@@H](CC)Nc1nc(C)ccc1C#N | 1,103,074,017 | [C][=C][C@@][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][C][N][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][#N] |
N=C(N)C1CC(O)(CN2CCC[C@@]23CCS(=O)(=O)C3)C1 | 2,158,460,887 | [N][=C][Branch1][C][N][C][C][C][Branch1][C][O][Branch2][Ring1][Branch1][C][N][C][C][C][C@@][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Ring1][P] |
Cc1ccncc1CN1C[C@@H](NC(=O)CCOC(C)C)C(C)(C)C1 | 1,403,364,277 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] |
CC(C)(C(=O)NCC1(O)CN([C@@H]2CCc3ccccc32)C1)C1CCC1 | 1,446,853,863 | [C][C][Branch1][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][=C][C@@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][C][C][C][C][Ring1][Ring2] |
CCOc1ccc(C(=O)N2CCC(NC(=O)NC[C@H](c3ccnn3C)C(C)C)CC2)cc1 | 682,658,913 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][=Branch2][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=N] |
CS(=O)(=O)NCCc1ccc(C(=O)N2CCc3c(sc4ncnc(N)c34)C2)s1 | 16,305,126 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][=C][Branch1][#C][S][C][=N][C][=N][C][Branch1][C][N][=C][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][=C][S][Ring2][Ring1][Branch1] |
COCc1ccc([C@@H](N)C2(O)CC(OCc3ccccc3)C2)cc1 | 1,943,546,041 | [C][O][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][Branch1][C][N][C][Branch1][C][O][C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] |
CC(C)(O)CC(=O)NC[C@H](CO)Nc1nc(Cl)c(C#N)s1 | 1,121,505,228 | [C][C][Branch1][C][C][Branch1][C][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][S][Ring1][Branch2] |
Cc1cc([C@@H](NN)C2=CC[C@H](C)CC2)n(C)n1 | 2,010,600,577 | [C][C][C][=C][Branch1][P][C@@H1][Branch1][Ring1][N][N][C][=C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][N][Branch1][C][C][N][=Ring1][S] |
CCOC(=O)[C@H](C[C@@H](C)CC)NC(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 | 1,303,670,158 | [C][C][O][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][=C][Ring1][S] |
CC(C)[C@H](C(=O)OCC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)c1cccnc1 | 797,904,999 | [C][C][Branch1][C][C][C@H1][Branch2][Ring2][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] |
CO[C@H]1CCCC[C@@H]1N1CCn2cnnc2C1 | 1,995,680,528 | [C][O][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C][C][N][C][=N][N][=C][Ring1][Branch1][C][Ring1][=Branch2] |
CCOC(=O)c1[nH]nnc1[C@H]1CCCN1C(=O)c1cnc(-c2c(F)cccc2F)s1 | 1,303,491,586 | [C][C][O][C][=Branch1][C][=O][C][NH1][N][=N][C][=Ring1][Branch1][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][S][Ring1][=N] |
O=C(O)C1(N[C@@H]2CC[C@@H]3C[C@@H]32)CCSCC1 | 1,903,529,416 | [O][=C][Branch1][C][O][C][Branch1][N][N][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1][C][C][S][C][C][Ring1][=N] |
CCc1noc(C)c1C(=O)NC/C=C/CNC(=O)[C@@H]1CCCC[C@@H]1C | 1,583,315,253 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C] |
CCO[C@@H]1C[C@@H](N(C)C(=O)c2c[nH]cc2-c2cnn(C)c2)C12CCC2 | 427,763,484 | [C][C][O][C@@H1][C][C@@H1][Branch2][Ring1][#Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][Ring1][C][C][C][Ring1][Ring2] |
COC[C@H](CCNC[C@H]1C[C@H]2C[C@@H]1C2)OC | 2,212,106,487 | [C][O][C][C@H1][Branch1][#C][C][C][N][C][C@H1][C][C@H1][C][C@@H1][Ring1][Branch1][C][Ring1][Ring2][O][C] |
CCOC[C@]1(OCCCN)C[C@H]2C=C[C@H]1C2 | 2,245,844,250 | [C][C][O][C][C@][Branch1][=Branch1][O][C][C][C][N][C][C@H1][C][=C][C@H1][Ring1][O][C][Ring1][Branch1] |
CN(CC(=O)N1CC[C@H]2OCCC[C@@]2(CNC(=O)[C@@H]2CC2(F)F)C1)C(=O)c1ccccc1 | 1,778,771,078 | [C][N][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][C][C@H1][O][C][C][C][C@@][Ring1][=Branch1][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H](CCNC[C@H]1CCCOC1)NC(=O)c1conc1C1CCCC1 | 1,497,200,299 | [C][C@@H1][Branch1][=N][C][C][N][C][C@H1][C][C][C][O][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1] |
CC(C)NC(=O)c1nnc(N(C)Cc2ccc(Cl)s2)n1CCNS(C)(=O)=O | 1,750,913,800 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][Branch1][S][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][N][Ring1][=C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] |
CNC(=O)CN[C@H](CO)CNC(=O)COc1ccccc1F | 1,507,260,521 | [C][N][C][=Branch1][C][=O][C][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC(C)N(C[C@H]1CCCC[C@H]1C)[C@@H]1CCN(Cc2ccccc2)C1 | 1,653,989,866 | [C][C][Branch1][C][C][N][Branch1][O][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] |
FC(F)(CNCCc1cnn(Cc2ccccc2)c1)C1CCNCC1 | 2,052,196,858 | [F][C][Branch1][C][F][Branch2][Ring1][#Branch1][C][N][C][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][C][C][N][C][C][Ring1][=Branch1] |
CC[C@@](C(=O)O)(C1CCCC1)N1CCNC1=O | 2,305,121,041 | [C][C][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][N][C][C][N][C][Ring1][Branch1][=O] |
COCCNC[C@@H](C)[C@H](C)N(C)Cc1cncc(Br)c1 | 2,202,637,241 | [C][O][C][C][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
C[C@@H]1[C@H](CC(=O)[C@H]2CC[C@@H](CN)O2)C1(F)F | 1,938,617,826 | [C][C@@H1][C@H1][Branch1][P][C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][Ring1][C][N][O][Ring1][#Branch1][C][Ring1][=N][Branch1][C][F][F] |
COCC(=O)NC1CC(CNC(=O)c2cnc3[nH]nnc3c2)C1 | 1,380,248,440 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][NH1][N][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][Ring1][P] |
CN1CC[C@@H](C(=O)NCCNC(=O)[C@H]2CCCN2C)CC1=O | 1,686,495,553 | [C][N][C][C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] |
CC[C@@H](OC)C(=O)N(CC)CCCNC(=O)[C@H]1CCNC1=O | 1,577,621,226 | [C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C][Ring1][Branch1][=O] |
CS(=O)(=O)c1csc(C(=O)Nc2ccc(S(=O)(=O)Nc3ccccc3)cc2)c1 | 502,279,429 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][S][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][Ring2][Ring1][Branch2] |
CN[C@H](c1ccon1)c1ncc2n1CCC2 | 1,900,891,319 | [C][N][C@H1][Branch1][Branch2][C][C][=C][O][N][=Ring1][Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] |
CC(=CC(=O)O)CN1C[C@@H](C)OC(C)(C)[C@H]1C | 2,250,482,194 | [C][C][=Branch1][#Branch1][=C][C][=Branch1][C][=O][O][C][N][C][C@@H1][Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][=Branch2][C] |
CCc1ccc(C(=O)N[C@H]2C[C@@H](CNC(=O)CCC(F)F)C2)o1 | 1,452,953,931 | [C][C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][F][F][C][Ring1][=N][O][Ring2][Ring1][Branch1] |
O=C(Cc1ccncc1)NNC(=O)CC1CCC(C(F)(F)F)CC1 | 182,089,520 | [O][=C][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][#Branch2] |
COC(=O)c1c(C)ccc2c1N(C(=O)c1cc(F)c(N3CCOCC3)c(F)c1)CCC2 | 1,462,878,415 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring1][=C][C][C][C][Ring2][Ring1][=Branch1] |
COC(=O)[C@@H]1CC=CC[C@@H]1C(=O)N1CC[C@H](CNC(=O)c2ncc[nH]2)[C@@H]1c1cccnc1 | 1,805,164,900 | [C][O][C][=Branch1][C][=O][C@@H1][C][C][=C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C@@H1][Ring1][=C][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cc1ccc([C@H](C)N[C@@H](C)c2cc(Br)ccc2F)cn1 | 2,174,224,981 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][N][C@@H1][Branch1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C][=N][Ring2][Ring1][Ring1] |
C[C@H](NC(=O)C(=O)NCC1CC1)C1CCN(CC(N)=O)CC1 | 1,284,726,047 | [C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][C][Ring1][#Branch2] |
NCCc1nccn1C[C@@H]1C[C@H]2CCCC[C@@H]2O1 | 379,025,413 | [N][C][C][C][=N][C][=C][N][Ring1][Branch1][C][C@@H1][C][C@H1][C][C][C][C][C@@H1][Ring1][=Branch1][O][Ring1][=Branch2] |
CC(=O)NCC[C@H]1[C@H](C)CCCN1C(=O)COCc1ccc(C)cc1 | 1,446,052,783 | [C][C][=Branch1][C][=O][N][C][C][C@H1][C@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] |
CC(C)(F)c1nc(N2C[C@H]3[C@H](N)[C@H]3C2)cs1 | 1,902,413,401 | [C][C][Branch1][C][C][Branch1][C][F][C][=N][C][Branch1][=C][N][C][C@H1][C@H1][Branch1][C][N][C@H1][Ring1][Ring2][C][Ring1][#Branch1][=C][S][Ring1][N] |
C[C@H](NC(=O)c1cccnc1)C1(F)CC1 | 1,958,684,483 | [C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][C][C][Ring1][Ring2] |
CNCc1csc(-c2nncc(C)c2C)n1 | 1,900,179,845 | [C][N][C][C][=C][S][C][Branch1][=N][C][=N][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][Ring1][=N] |
COCCC1(Cn2c(-c3ccccn3)nnc2N2CCC(C(N)=O)CC2)CCCCC1 | 1,749,623,658 | [C][O][C][C][C][Branch2][Ring2][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][O] |
Cc1cccc(NC(=O)C[C@@]2(N)CCSC2)c1Br | 2,036,416,934 | [C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][C@@][Branch1][C][N][C][C][S][C][Ring1][=Branch1][=C][Ring1][S][Br] |
CC1(C)C(N[C@@H]2CCCOC23CNC3)C1(C)C | 1,997,301,928 | [C][C][Branch1][C][C][C][Branch1][#C][N][C@@H1][C][C][C][O][C][Ring1][=Branch1][C][N][C][Ring1][Ring2][C][Ring1][=C][Branch1][C][C][C] |
COc1ccc2c(c1)CCC[C@@H]2CC(=O)OCC(=O)N1CCC(C(=O)N(C)C(C)C)CC1 | 920,665,142 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
C[C@@H](C#N)C(=O)N(C)CCN(C)C(=O)Cc1ccccc1F | 1,501,244,298 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CCO[C@@H](C(=O)N1CCC2(COC2)C1)C(C)C | 628,142,786 | [C][C][O][C@@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][O][C][Ring1][Ring2][C][Ring1][Branch2][C][Branch1][C][C][C] |
C[C@@H](C(=O)O[C@H]1CCOC1)c1cccc(N)c1 | 235,128,851 | [C][C@@H1][Branch1][=N][C][=Branch1][C][=O][O][C@H1][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] |
CC(C)[C@@H]1C[C@]1(N)C(=O)C[C@]12CCOC[C@H]1C2 | 1,910,323,204 | [C][C][Branch1][C][C][C@@H1][C][C@][Ring1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C@][C][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
N#CCSCC(=O)N1CCOC[C@@H]1CNC(=O)c1ccccn1 | 1,061,181,293 | [N][#C][C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] |
C[C@H](C(=O)NC[C@@H](NC(=O)/C=C\c1ccco1)C(C)(C)C)C1CC1 | 1,572,513,939 | [C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
C[C@@H]1CN(c2cnn3ccccc23)CCCN1 | 2,213,057,044 | [C][C@@H1][C][N][Branch1][=C][C][C][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][C][N][Ring1][S] |
C[C@H](NC[C@]12CCC[C@H]1CC(=O)N2)c1ccc(Br)cn1 | 2,187,280,412 | [C][C@H1][Branch2][Ring1][C][N][C][C@][C][C][C][C@H1][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1] |
CCC1(C(=O)NC[C@@H]2CCN(C(=O)c3ccon3)C[C@H]2C)CCCC1 | 1,406,229,958 | [C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][N][=Ring1][Branch1][C][C@H1][Ring1][=N][C][C][C][C][C][Ring2][Ring1][#Branch1] |
COC[C@H]1CCCN1C(=O)C(=O)NCCOc1ccc(I)cc1 | 589,029,640 | [C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1] |
Cc1c(C(=O)NCCCN(CC(C)C)C2CC2)ccc2cncn12 | 1,490,377,269 | [C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][N][Ring2][Ring1][#Branch1][Ring1][Branch1] |
CCCc1noc(CO[C@H](CN)C2CC2)n1 | 1,983,067,836 | [C][C][C][C][=N][O][C][Branch1][=N][C][O][C@H1][Branch1][Ring1][C][N][C][C][C][Ring1][Ring1][=N][Ring1][=N] |
COc1ccc(NC(=O)[C@@H](CCS(C)(=O)=O)NS(=O)(=O)c2ccccc2)c(C)n1 | 470,719,252 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][O] |
CC(=O)N(c1nc(COC(=O)Cc2c(F)cccc2F)cs1)c1ccc(C)cc1C | 756,629,155 | [C][C][=Branch1][C][=O][N][Branch2][Ring1][#C][C][=N][C][Branch2][Ring1][Ring2][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring2][Ring1][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] |
C#CCC[C@@H](O)CNC(=O)c1ccc(OC)c(OC)c1OC | 799,073,938 | [C][#C][C][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C] |
COc1ccc(CCNC(=O)NCc2ccc3cccnc3c2)cn1 | 1,253,913,350 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=N][Ring2][Ring1][#Branch1] |
CN(Cc1ccoc1CN)C[C@H]1CCCO1 | 52,540,930 | [C][N][Branch1][O][C][C][C][=C][O][C][=Ring1][Branch1][C][N][C][C@H1][C][C][C][O][Ring1][Branch1] |
C[C@H](CCNC(=O)c1csc([C@@H]2CCCO2)n1)NC/C=C\Cl | 1,442,263,387 | [C][C@H1][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2][N][C][/C][=C][\Cl] |
Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)N1CCC[C@H]1Cc1cccc(F)c1 | 510,325,589 | [C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)N3CCCCC3)CC2)cc1 | 501,885,581 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] |
C[C@H](N)CCC[C@H](C)C(=O)N1C[C@](C)(Br)[C@](C)(F)C1 | 2,140,743,573 | [C][C@H1][Branch1][C][N][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][C][Br][C@][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch2] |
CCOC(=O)[C@@H]1CCCN(C(=O)C(=O)N[C@@H](C)[C@@H]2CN(Cc3ccccc3)CCO2)C1 | 569,999,047 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][C][Ring2][Ring1][#Branch2] |
CN[C@H](CCCC(F)F)[C@@H]1OCCO[C@@H]1C | 1,935,544,096 | [C][N][C@H1][Branch1][=Branch2][C][C][C][C][Branch1][C][F][F][C@@H1][O][C][C][O][C@@H1][Ring1][=Branch1][C] |
CN(OCc1ccccc1)S(=O)(=O)c1cccc(C=CC(=O)O)c1 | 1,942,654,094 | [C][N][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O][=C][Ring1][O] |
N[C@H](CN1[C@H]2CCC[C@H]1COC2)c1ccc(Br)cc1 | 1,900,775,351 | [N][C@H1][Branch1][#C][C][N][C@H1][C][C][C][C@H1][Ring1][=Branch1][C][O][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
C[C@@H](CNC(=O)[C@@H]1CN(C)C=N1)CSc1ccc(Cl)cc1 | 1,849,943,357 | [C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CC[C@@H](C#N)Oc1cccc(CNC(=O)NNC(=O)[C@H](CC)c2ccccc2)c1 | 113,981,118 | [C][C][C@@H1][Branch1][Ring1][C][#N][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] |
CC(C)[C@H](OCCC(=O)O)[C@H]1CCC[C@@H]1N | 1,902,331,206 | [C][C][Branch1][C][C][C@H1][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C][C@@H1][Ring1][Branch1][N] |
COc1ccc(Br)c(C[C@H](O)[C@@H](N)C2=CCC=CC2)c1 | 2,155,431,963 | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] |
C1=C(Cn2cccn2)N2CCCN=C2S1 | 1,962,706,629 | [C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][C][C][N][=C][Ring1][=Branch1][S][Ring1][#C] |
Cc1ccc(C(=O)N[C@@H](C)[C@@H](C)NC(=O)CCCCN(C)C)c(C)c1 | 1,486,727,983 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
C#CCCN1CCCC[C@H]1CNC(=O)c1ccnn1CCOC | 1,024,502,513 | [C][#C][C][C][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][C][O][C] |
CCCOc1c[nH]c(C[S@@](=O)CC(=O)c2ccc(C)cc2)cc1=O | 526,901,494 | [C][C][C][O][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][S@@][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][Ring2][Ring1][Ring1][=O] |