smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCc1cc(Br)c(C(=O)Cc2ccccc2F)s1 | 2,029,240,395 | [C][C][C][=C][C][Branch1][C][Br][=C][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][S] |
CC(C)(C)n1nnc(C(=O)N2CCCC[C@@H]2C(=O)Nc2ccc(Cl)c(Cl)c2)n1 | 622,305,297 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=N][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][Branch2] |
CCCNC(=O)[C@@H](C)NC[C@H]1C=CCC1 | 711,752,521 | [C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C@H1][C][=C][C][C][Ring1][Branch1] |
CCOCCOc1cc(C)ccc1Cn1c([C@H]2CCC(=O)N2)nnc1N1CCC(C)CC1 | 1,710,845,797 | [C][C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][Branch1][O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] |
N=C(N)NCC[C@@H]1CSc2ccccc2O1 | 849,045,946 | [N][=C][Branch1][C][N][N][C][C][C@@H1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] |
COCCN1C(=O)CCc2cc(NC(=O)C(=O)NC[C@]3(C)CCO[C@H]3C3CC3)ccc21 | 427,081,918 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][O][C@H1][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][O] |
CCN1CC[C@H](N[C@H]2CO[C@](C)(CC)C2)C1 | 1,988,333,009 | [C][C][N][C][C][C@H1][Branch1][S][N][C@H1][C][O][C@][Branch1][C][C][Branch1][Ring1][C][C][C][Ring1][Branch2][C][Ring1][=C] |
COc1ccc(C(=O)N2CCOCC2)cc1NC(=O)C(=O)N1CC[C@H](OCC(C)C)C1 | 469,652,583 | [C][O][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Ring1][#Branch2] |
N[C@H]1C[C@H](c2ccc3c(c2)OCO3)N(C2CC2)C1 | 212,899,528 | [N][C@H1][C][C@H1][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][P] |
C=CCCSCCNC(=O)C(=O)N[C@@H]1CCCC[C@H]1CN | 595,284,546 | [C][=C][C][C][S][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][N] |
CCO[C@@H](C(=O)NCCN1CCCC1)C(C)C | 623,545,619 | [C][C][O][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][C] |
CSCC[C@](C)(CN)N(C)C[C@H]1CCN1C | 1,901,598,279 | [C][S][C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][N][Branch1][C][C][C][C@H1][C][C][N][Ring1][Ring2][C] |
C[C@H](NC[C@H]1CCCCN1)[C@@H]1C[C@H]2CCO[C@H]21 | 2,020,834,244 | [C][C@H1][Branch1][O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C@@H1][C][C@H1][C][C][O][C@H1][Ring1][Branch1][Ring1][#Branch1] |
NN[C@@H](CN1CCCC1)CC1(CCF)CC1 | 1,990,578,312 | [N][N][C@@H1][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1] |
Cc1ccc(CCNS(=O)(=O)c2cc3c(cc2Br)n(C)c(=O)n3C)cn1 | 565,396,441 | [C][C][=C][C][=C][Branch2][Ring2][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=N][Ring2][Ring1][=Branch2] |
C=CCCOCC(=O)N[C@@H]1CCN(Cc2cc(C)ncn2)C[C@@H]1O | 1,100,139,769 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][C][=C][C][Branch1][C][C][=N][C][=N][Ring1][#Branch1][C][C@@H1][Ring1][=C][O] |
CC[C@H](N)[C@H](C)N[C@H]1CN(C)C(C)(C)C1 | 1,927,919,444 | [C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][C][N][C@H1][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] |
Cc1nc2cc(C(=O)N[C@@H]3[C@H]4COC[C@@H]3CN(C(=O)c3cc[n+]([O-])cc3)C4)ccc2s1 | 1,797,032,843 | [C][C][=N][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][Ring1][P][=C][C][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C] |
CCc1c(O)nc(=O)n([C@@H](C)CC)c1O | 1,957,477,688 | [C][C][C][C][Branch1][C][O][=N][C][=Branch1][C][=O][N][Branch1][#Branch1][C@@H1][Branch1][C][C][C][C][C][=Ring1][N][O] |
CCOC(=O)[C@@H](N)CC(C)(C)c1cc(C)on1 | 1,952,436,740 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1] |
C=C[C@H](C)ONC(=O)Nc1ccc(CS(C)(=O)=O)c(F)c1 | 844,558,147 | [C][=C][C@H1][Branch1][C][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][F][=C][Ring1][N] |
CO[C@H](C)[C@H](N)[C@H](O)c1ccnn1C(C)(C)C | 1,943,109,163 | [C][O][C@H1][Branch1][C][C][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCN1CCOC[C@H]1C(=O)N(C)[C@H](C)CNCc1nncn1C | 1,482,302,282 | [C][C][N][C][C][O][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C] |
CC(C)C[C@@H]1COCCN1[C@@H]1CCN[C@@H]2C[C@@H]21 | 1,907,789,703 | [C][C][Branch1][C][C][C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C@@H1][C][C][N][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1] |
CCOCc1nc(C)c(C(=O)NCc2ccc(C(=O)N3C[C@H](C)O[C@@H](C)C3)cc2)s1 | 1,355,531,630 | [C][C][O][C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][S][S][Ring2][Ring1][#Branch2] |
COCCN(C)c1nnc(CN2CCCC2=O)n1Cc1ccnc(N2CCCCC2)c1 | 1,769,770,352 | [C][O][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][N] |
CC(C)[C@@H](C)C(=O)N(C)CCCNCC(=O)N(C)C1CCCCC1 | 1,716,571,019 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] |
CCc1ccccc1[C@H](CNC(=O)N1CCc2ncncc2C1)NC(=O)OC(C)(C)C | 1,673,330,781 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H](N)c1nnc(-c2ccc(F)c(F)c2)[nH]1 | 61,843,991 | [C][C@@H1][Branch1][C][N][C][=N][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][NH1][Ring1][=N] |
C[C@H](N[C@@]1(C(=O)O)CN[C@@H]1C)C1CCCCC1 | 2,305,566,766 | [C][C@H1][Branch1][S][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][C@@H1][Ring1][#Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H](CC(=O)NC[C@@H](C)NCc1nnc2n1CCCC2)CC(C)(C)C | 1,441,957,697 | [C][C@@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C] |
CCC1(Oc2nc(C)c(C)cc2C(=N)N)COC1 | 2,260,082,751 | [C][C][C][Branch2][Ring1][Branch1][O][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][=Branch1][C][=N][N][C][O][C][Ring1][S] |
CN(C[C@@H]1N[C@H]2CC[C@H]1C2)[C@@H]1C[C@H]2CC[C@H]1O2 | 2,215,209,027 | [C][N][Branch1][=N][C][C@@H1][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CCN(C(=O)[C@@H](C)CSC)[C@H](C)CNC(=O)C1CC(C)(C)C1 | 1,445,296,811 | [C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][S][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1] |
Cc1cnc(F)cc1OC[C@@H]1NCC[C@H]1C | 1,993,608,645 | [C][C][=C][N][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C@@H1][N][C][C][C@H1][Ring1][Branch1][C] |
CCOc1c(F)cccc1C(=O)N1CC([C@H](C)NC(=O)C2(C)CC2)C1 | 1,424,506,934 | [C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][=N] |
CCOC[C@@H](C[C@@H]1CCC2(CCC2)O1)NN | 716,985,969 | [C][C][O][C][C@@H1][Branch1][S][C][C@@H1][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][O][Ring1][Branch2][N][N] |
C[C@H]1CN(C(=O)C2CC3(CC3)C2)CC[C@@H]1CNC(=O)C=C1CCC1 | 1,489,195,477 | [C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][C][C@@H1][Ring1][=C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2] |
C[C@H](NC(=O)c1cc(N)c[nH]1)[C@H]1C[C@@H]2CCO[C@@H]21 | 2,311,934,193 | [C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][NH1][Ring1][=Branch1][C@H1][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
O=c1/c(=C/c2ccc(Cl)cc2Cl)sc2nc(C3CC3)nn12 | 1,860,789,202 | [O][=C][/C][=Branch1][=C][=C][/C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][N][Ring2][Ring1][Ring2][Ring1][Branch2] |
CCc1nsc(N2C[C@@H]3C[C@H]2CN3C(=O)CSCC#N)n1 | 1,102,537,382 | [C][C][C][=N][S][C][Branch2][Ring1][Branch1][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][C][#N][=N][Ring2][Ring1][Ring1] |
CC[C@@]1(C)CN(c2nnc(-c3ccccc3F)n2CC(C)(C)N2CCOCC2)CCO1 | 1,546,089,000 | [C][C][C@@][Branch1][C][C][C][N][Branch2][Ring2][Ring1][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Ring1][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][O][Ring2][Ring1][=N] |
COc1cc([C@H](C)NC(=O)Nc2cc(-c3n[nH]c(C)n3)ccc2C)ccc1OCC(C)C | 447,064,008 | [C][O][C][=C][C][Branch2][Ring1][S][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][C][=N][NH1][C][Branch1][C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][N][C][=C][C][=C][Ring2][Ring1][=Branch2][O][C][C][Branch1][C][C][C] |
C[C@@H]1O[C@H](C)[C@@H](Nc2ncc(CO)s2)[C@H]1C | 1,975,665,243 | [C][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][=N][N][C][=N][C][=C][Branch1][Ring1][C][O][S][Ring1][#Branch1][C@H1][Ring1][=C][C] |
CS(=O)(=O)[C@@H]1CCC[C@H](NCc2cccc(F)c2O)C1 | 1,963,496,445 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][#C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][C][Ring1][S] |
CCN[C@@H](C)C[C@@H](O)c1nc(OC)cs1 | 1,933,218,212 | [C][C][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=N][C][Branch1][Ring1][O][C][=C][S][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@](O)(C(=O)C[C@H]1C[C@H](F)C1)C2 | 2,304,921,519 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@][Branch1][C][O][Branch1][#C][C][=Branch1][C][=O][C][C@H1][C][C@H1][Branch1][C][F][C][Ring1][Branch1][C][Ring1][#C] |
O=C(N=c1nc(C2CNC2)[nH]s1)[C@@]12COC[C@@H]1C2(F)F | 2,360,252,642 | [O][=C][Branch1][P][N][=C][N][=C][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][NH1][S][Ring1][=Branch2][C@@][C][O][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][Branch1][C][F][F] |
CC[C@]1(C)NC(=O)N(CC(=O)Nc2ncn(Cc3ccc(Br)cc3)n2)C1=O | 548,783,987 | [C][C][C@][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=Ring1][=N][C][Ring2][Ring1][Branch2][=O] |
C[C@@H](C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H]1CC(c3ccccc3)=NN1)C2)n1cccc1 | 1,801,256,414 | [C][C@@H1][Branch2][Ring2][N][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][O][C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1] |
C[C@H](CN(C)C(=O)Cn1ncnn1)NC(=O)[C@@H]1C[C@@H]2C[C@@H]2C1 | 1,427,557,929 | [C][C@H1][Branch2][Ring1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=C][N][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
O=C(c1cn(-c2ccc(Br)cc2)nn1)N1CCS(=O)(=O)[C@@H]2COCC[C@@H]21 | 1,299,146,008 | [O][=C][Branch2][Ring1][Branch1][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=N][Ring1][N][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][Ring1][N] |
CC(C)OCC(=O)N1CC=C(CNC(=O)[C@@H]2CCCC[C@@H]2C)CC1 | 1,572,598,369 | [C][C][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][C][Ring1][P] |
Cc1cocc1C(=O)N[C@H]1CCN(CCOCC(F)(F)F)[C@@H](C)C1 | 1,281,670,475 | [C][C][=C][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][C][C][C][Ring1][#C] |
Cc1cc(C)cc(OCC(=O)N2CCN(C(=O)CCC(=O)c3c(F)cccc3F)CC2)c1 | 1,636,311,063 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][=Branch2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#C] |
O[C@@H]1CCN(c2ccnc(Cl)n2)[C@H]2CC[C@@H]21 | 1,988,711,883 | [O][C@@H1][C][C][N][Branch1][N][C][=C][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C@H1][C][C][C@@H1][Ring1][Ring2][Ring1][#C] |
Cc1nnc(N2CCC(C[C@@H](C)N)CC2)s1 | 1,994,074,418 | [C][C][=N][N][=C][Branch1][P][N][C][C][C][Branch1][#Branch1][C][C@@H1][Branch1][C][C][N][C][C][Ring1][#Branch2][S][Ring1][#C] |
CC(C)(C)[C@H]1C[C@H](NCC2OCCO2)CO1 | 1,883,433,084 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C@H1][Branch1][#Branch2][N][C][C][O][C][C][O][Ring1][Branch1][C][O][Ring1][N] |
CCc1nc(C(C)C)ccc1C(=O)N1CCC([C@@H]2C(=O)Nc3cc(Cl)ccc32)CC1 | 555,785,434 | [C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C@@H1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][O][C][C][Ring1][P] |
CC(C)[C@H](NC(=O)NC[C@@H](C)N1CCCCC1)C1(CO)CC=CC1 | 853,466,030 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][=C][C][Ring1][#Branch1] |
C[C@]1(C[C@@]2(O)CCC23CC(N)C3)CC=CCO1 | 2,301,518,727 | [C][C@][Branch2][Ring1][Ring1][C][C@@][Branch1][C][O][C][C][C][Ring1][Branch1][C][C][Branch1][C][N][C][Ring1][Branch1][C][C][=C][C][O][Ring1][S] |
COCCN[C@H](C)[C@H]1CCCN(C(=O)CCc2ccccc2C)C1 | 1,319,818,815 | [C][O][C][C][N][C@H1][Branch1][C][C][C@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] |
O=C(NC/C=C/CNC(=O)[C@@H]1C[C@H]1C1CCC1)c1cccc(F)c1 | 1,689,206,774 | [O][=C][Branch2][Ring1][=Branch1][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CCC[C@@H](O)CN(CC)[C@H]1CCN(C)C1 | 693,493,607 | [C][C][C][C@@H1][Branch1][C][O][C][N][Branch1][Ring1][C][C][C@H1][C][C][N][Branch1][C][C][C][Ring1][=Branch1] |
CC(F)(F)CCC(=O)NCC1(NC(=O)c2cncc(Cl)c2)CC1 | 1,535,593,498 | [C][C][Branch1][C][F][Branch1][C][F][C][C][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] |
COC(=O)c1cncc(NC(=O)NCc2ccc(Cl)cc2OC)c1 | 345,592,280 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][=C][Ring2][Ring1][Ring2] |
COc1ccc(C)cc1CN[C@H]1C[C@H](C)N(C(=O)COC(C)(C)C)C1 | 1,423,336,787 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][C@H1][C][C@H1][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C] |
COc1ccccc1CN(C)c1nnc(-c2cnn(C)c2)n1C[C@](C)(O)c1ccsc1 | 1,730,304,572 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=N][N][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][Ring1][O][C][C@][Branch1][C][C][Branch1][C][O][C][C][=C][S][C][=Ring1][Branch1] |
O[C@H]([C@@H]1CCn2ccnc2C1)[C@H]1CCC[C@H]1F | 2,006,695,038 | [O][C@H1][Branch1][=C][C@@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][C@H1][C][C][C][C@H1][Ring1][Branch1][F] |
C[C@H](SC[C@@]1(O)CCCNC1)[C@H]1CCCO1 | 1,936,519,978 | [C][C@H1][Branch1][=C][S][C][C@@][Branch1][C][O][C][C][C][N][C][Ring1][#Branch1][C@H1][C][C][C][O][Ring1][Branch1] |
CC(C)(C)OC(=O)N[C@H]1C[C@H](NC(=O)NOCc2ccc(F)cc2Br)C1 | 1,684,739,229 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br][C][Ring2][Ring1][C] |
CCN(CC)CCSCCOCC(=O)O | 1,928,179,590 | [C][C][N][Branch1][Ring1][C][C][C][C][S][C][C][O][C][C][=Branch1][C][=O][O] |
CN(Cc1ccccc1)CC1CCN([C@H]2[C@H]3CC[C@@H](C3)[C@H]2O)CC1 | 2,020,484,382 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][#C][C@H1][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C@H1][Ring1][#Branch1][O][C][C][Ring1][=C] |
CCN[C@@H](c1cnccn1)[C@@H](O)C1CC2(CC2)C1 | 2,064,079,313 | [C][C][N][C@@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C@@H1][Branch1][C][O][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1] |
COC[C@H](C)Cn1cnc2c1CN[C@H](C)C2 | 1,918,336,489 | [C][O][C][C@H1][Branch1][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C@H1][Branch1][C][C][C][Ring1][#Branch1] |
O=C(CCc1ncc(-c2ccccc2Br)o1)NCCCCc1ccccc1 | 618,639,410 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][O][Ring1][N][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1ccc(S(=O)(=O)NCCNC(=O)C(=O)NCc2ccc([C@H]3C[C@H]3C)o2)s1 | 550,955,834 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C][O][Ring1][=Branch2][S][Ring2][Ring1][O] |
CO[C@@H]1COCC[C@H]1N[C@H]1[C@H]2CCCC[C@H]21 | 1,979,719,734 | [C][O][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][N][C@H1][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][#Branch1] |
CC#CCN1CC[C@@H]2CN(C(=O)c3cccc4nn[nH]c34)C[C@@H]2C1 | 1,087,977,296 | [C][C][#C][C][N][C][C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][N][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C@@H1][Ring1][S][C][Ring2][Ring1][Ring2] |
Cc1ccncc1CN(C)C(=O)NC[C@@H](c1ccc(F)cc1)N(C)C | 353,424,919 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C] |
CCC[C@H](C)C[C@H](O)[C@@H](N)CN(C)C | 702,444,862 | [C][C][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][N][Branch1][C][C][C] |
Cc1cnc(CN2CCc3c(nnn3C)C2)s1 | 1,963,069,908 | [C][C][=C][N][=C][Branch2][Ring1][C][C][N][C][C][C][=C][Branch1][#Branch1][N][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][S][Ring1][S] |
CNC(=O)/C(C#N)=C\c1c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c(C)cccn2c1=O | 102,995,714 | [C][N][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][\C][=C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][Ring2][Ring1][O][=O] |
Brc1nnc(N2CCN(Cc3cccs3)CC2)s1 | 2,051,714,384 | [Br][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][S][Ring1][P] |
COC(=O)c1cc(F)ccc1NC(=O)C(=O)N[C@H](C)c1nc(-c2cc(C)ccn2)n[nH]1 | 574,862,698 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=N][NH1][Ring1][N] |
C[C@H](C#N)C(=O)NCc1nc(O)cc(CNC(=O)[C@@H]2[C@H]3CCC[C@H]32)n1 | 1,384,644,510 | [C][C@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C][C][=N][C][Branch1][C][O][=C][C][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1][=N][Ring1][P] |
CCCNC(=O)C1CCN(C(=O)C(=O)Nc2cc(C(C)C)nn2-c2ncccn2)CC1 | 467,499,456 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch2] |
C[C@]1(NC(=O)c2c[nH]c(C#N)c2)CCN(C(=O)CO[C@@H]2CCOC2)C1 | 956,841,510 | [C][C@][Branch1][P][N][C][=Branch1][C][=O][C][=C][NH1][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][Ring2][Ring1][Branch2] |
COc1ccc(NNC(=O)c2cc(Cl)cc(OC)c2)nc1 | 816,331,614 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][N][=C][Ring2][Ring1][Ring1] |
CCCN(C)C[C@@](CO)(CC1CCC1)NC | 1,901,883,451 | [C][C][C][N][Branch1][C][C][C][C@@][Branch1][Ring1][C][O][Branch1][Branch2][C][C][C][C][C][Ring1][Ring2][N][C] |
C[C@@H](OCCCNC(=O)CCNC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C)c1ccccc1 | 1,623,463,972 | [C][C@@H1][Branch2][Ring2][Branch1][O][C][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@]1(C(=O)N2CCCC[C@H]2CN)C[C@@H]1F | 711,355,174 | [C][C@@][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][C@@H1][Ring1][=N][F] |
CC(C)OCCN[C@@H]1C[C@@H](C)N(C(=O)c2ccc3ccn(C)c3c2)C1 | 1,676,766,528 | [C][C][Branch1][C][C][O][C][C][N][C@@H1][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][Branch1][C][C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring2][Ring1][C] |
C[C@@H]1CC[C@@H](C(=O)N[C@H]2CCn3ccnc32)C1 | 833,277,424 | [C][C@@H1][C][C][C@@H1][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][C][C][N][C][=C][N][=C][Ring1][Branch1][Ring1][Branch2][C][Ring1][S] |
CC(C)[C@@H]1[C@H]([C@H](N)c2c(F)cnn2C)CCN1C(=O)OC(C)(C)C | 2,246,563,445 | [C][C][Branch1][C][C][C@@H1][C@H1][Branch1][S][C@H1][Branch1][C][N][C][=C][Branch1][C][F][C][=N][N][Ring1][=Branch1][C][C][C][N][Ring1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C(NC[C@@]12CCCO[C@@H]1CCN(C(=O)[C@H]1C[C@H]1F)C2)c1cccc(-n2cncn2)c1 | 1,781,128,418 | [O][=C][Branch2][Ring1][=N][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][F][C][Ring1][S][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][=C][Ring1][O] |
N[C@@H](c1nc2c(s1)CCC2)[C@H](O)c1ccncc1Br | 2,091,968,251 | [N][C@@H1][Branch1][#C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][Br] |
CN(C[C@H]1COCCC1=O)CC1(F)CCCC1 | 2,001,405,274 | [C][N][Branch1][O][C][C@H1][C][O][C][C][C][Ring1][=Branch1][=O][C][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1] |
C1CC[C@@H]2[C@H](C1)CN2CC[C@@H]1CNCCO1 | 706,879,346 | [C][C][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][N][Ring1][Branch1][C][C][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CCOCCOCc1cccc(NC(=O)N(C2CC2)[C@H](C)c2ccc(Cl)cc2)c1C | 467,387,504 | [C][C][O][C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][=Branch1][C] |