smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
Cc1csc(NCCNC(=O)c2cccn2Cc2ccncc2)n1 | 1,629,476,058 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] |
CCN1CCN([C@@H](C)Cn2c(Cc3ccccn3)nnc2N(CC)[C@@H](C)C2CCC2)CC1 | 1,502,313,460 | [C][C][N][C][C][N][Branch2][Ring2][#Branch1][C@@H1][Branch1][C][C][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][N][N][Branch1][Ring1][C][C][C@@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][C][Ring2][Ring1][=C] |
Cn1ccnc1NC[C@@H]1C[C@@H](N)C1(C)C | 1,933,465,082 | [C][N][C][=C][N][=C][Ring1][Branch1][N][C][C@@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][Branch1][C][C][C] |
CC[C@H](SC)C(=O)N(C)[C@H]1CCOC1 | 130,073,520 | [C][C][C@H1][Branch1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][O][C][Ring1][Branch1] |
CCc1onc(C)c1CO[C@H]1COC[C@@H]1CN | 1,948,551,120 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][O][C@H1][C][O][C][C@@H1][Ring1][Branch1][C][N] |
CC(C)Oc1cccc([C@H](NN)c2cn[nH]c2)c1 | 310,788,860 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][=N][C@H1][Branch1][Ring1][N][N][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring1][=C] |
C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@H]1NC[C@@]1(C)COCCN(C(=O)OC(C)(C)C)C1 | 2,022,235,931 | [C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][N][C][C@@][Branch1][C][C][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C] |
CCCN[C@@H](C)c1ccc(OC2COC2)nc1 | 98,058,291 | [C][C][C][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][Branch2][O][C][C][O][C][Ring1][Ring2][N][=C][Ring1][O] |
Clc1cc(CNCc2cn(-c3ccccc3)nc2-c2ccncc2)c2ncccc2c1 | 531,912,746 | [Cl][C][=C][C][Branch2][Ring1][=N][C][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][=C] |
CC[C@@H]1OCC[C@H]1[C@@H](N)c1nc(OC)cs1 | 1,939,012,662 | [C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C@@H1][Branch1][C][N][C][=N][C][Branch1][Ring1][O][C][=C][S][Ring1][#Branch1] |
CC(C)(C(=O)NNC(=O)Nc1cc(F)cc(F)c1)[C@H]1CCCCO1 | 868,115,508 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1] |
C[C@H]1CC[C@H](N(C)C[C@]23C[C@H](CO2)C3)CC1=O | 2,018,484,784 | [C][C@H1][C][C][C@H1][Branch2][Ring1][C][N][Branch1][C][C][C][C@][C][C@H1][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][C][C][Ring1][#C][=O] |
COc1ccc([C@H](O)[C@@H](O)C2CC2)cc1 | 234,989,987 | [C][O][C][=C][C][=C][Branch1][=C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] |
CN(c1nc2cccnc2s1)C(C)(C)CO | 1,921,333,276 | [C][N][Branch1][=C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O] |
C=CCO[C@@H](C)C(=O)N[C@H](CNc1nc(C)cc(C)n1)C1CC1 | 1,109,867,320 | [C][=C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][P][C][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][C][Ring1][Ring1] |
Cn1c(=O)nc(O)c2c(C(=O)NCCn3cccn3)cc(-c3ccc4c(c3)OCO4)nc21 | 513,731,234 | [C][N][C][=Branch1][C][=O][N][=C][Branch1][C][O][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][#C] |
C[C@H](CN[C@@H]1C[C@H]2C[C@H]1[C@@H]1C[C@@H]21)[S@](C)=O | 1,917,503,146 | [C][C@H1][Branch1][P][C][N][C@@H1][C][C@H1][C][C@H1][Ring1][Branch1][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][S@][Branch1][C][C][=O] |
CCO[C@@H]1COCC[C@H]1Cc1nc(C2(c3ccncc3)CCC2)no1 | 867,040,807 | [C][C][O][C@@H1][C][O][C][C][C@H1][Ring1][=Branch1][C][C][=N][C][Branch1][P][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][#Branch2][=N][O][Ring1][#C] |
C[C@]1(CC(=O)O)CCN1C[C@@H]1O[C@H]2CC[C@H]1C2 | 2,307,439,909 | [C][C@][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][N][Ring1][Branch2][C][C@@H1][O][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CCCCNC(=O)[C@H](C)N1CCC[C@@H](NC(=O)CC(N)=O)C1 | 1,266,213,054 | [C][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C][C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][Ring1][=N] |
CCC[C@@H](CN[C@H](C)c1ccc(CC)s1)NC(=O)OC(C)(C)C | 2,210,467,776 | [C][C][C][C@@H1][Branch2][Ring1][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(N2CC3(CCC3)CC[C@@H]2CN)ncn1 | 2,034,565,013 | [C][C][=C][C][Branch2][Ring1][C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][C][C@@H1][Ring1][=Branch2][C][N][=N][C][=N][Ring1][P] |
N#Cc1c(N)sc2c1CCN([C@@H]1CCN(CCC(=O)O)C1=O)C2 | 1,608,194,678 | [N][#C][C][=C][Branch1][C][N][S][C][=C][Ring1][=Branch1][C][C][N][Branch2][Ring1][C][C@@H1][C][C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=O][C][Ring1][P] |
Cc1cc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)[C@@H](C)Nc2cnccn2)C3)nn1C(F)F | 1,798,677,228 | [C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][N][Ring2][Ring1][N][C][Branch1][C][F][F] |
CC(C)[C@@H](CCNC(=O)c1ccc2c(c1)ncn2C)NCCCF | 1,277,577,348 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][N][C][C][C][F] |
COc1ccc([C@@H]2CN(CC(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)CCN2C(C)=O)cc1 | 257,233,979 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C@@H1][C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][N][Ring2][Ring1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][#C] |
COC(OC)C(=O)N1CCC([C@H]2CCCCN2C(=O)[C@@H]2Cc3ccccc3CN2)CC1 | 1,827,565,639 | [C][O][C][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Ring1][#Branch2][C][C][Ring2][Ring1][Branch2] |
CN(C[C@@H]1CNC[C@@H]1F)[C@@H]1CC[C@@H]1C1CC1 | 1,989,386,278 | [C][N][Branch1][#Branch2][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][F][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][C][Ring1][Ring1] |
O=C(CCc1cnc[nH]1)N[C@H]1CCc2nc(NC(=O)c3cn4ncccc4n3)sc2C1 | 1,818,458,639 | [O][=C][Branch1][#Branch2][C][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C@H1][C][C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][N][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][S][C][=Ring1][P][C][Ring2][Ring1][Branch1] |
O=C(c1ccc2ccccn12)N1CCC[C@@]2(CCc3c[nH]nc32)C1 | 2,356,143,790 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C@@][Branch1][N][C][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring1][Branch2][C][Ring1][=N] |
CCc1[nH]ccc1C(=O)NCCN(CC(F)(F)C(F)F)C1CC1 | 1,493,365,534 | [C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][C][C][C][Ring1][Ring1] |
C[C@@H](C(=O)N(C)C1CC(NC(=O)C(C)(C)C2CC2)C1)C(F)(F)F | 1,383,450,373 | [C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring1][=N][C][Branch1][C][F][Branch1][C][F][F] |
C#CC[C@@H](CCOC)NC(=O)C(=O)NCC1CCC(CC)CC1 | 875,112,607 | [C][#C][C][C@@H1][Branch1][Branch1][C][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch2] |
CC[C@H](CC(=O)[C@@H]1CCC[C@H](NC(=O)OC(C)(C)C)C1)CC(F)F | 688,837,557 | [C][C][C@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][C@@H1][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][C][Branch1][C][F][F] |
NCCO[C@@H](c1cnccn1)c1c(Cl)cccc1Br | 2,276,131,954 | [N][C][C][O][C@@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Br] |
C[C@@H]1[C@@H](NC(=O)C2(CCF)CC2)CCN1C(=O)c1ccc(Cl)o1 | 1,371,802,144 | [C][C@@H1][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][C][N][Ring1][=C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1] |
CC#CCN1C[C@H]2CC[C@H]1[C@@H]1CN(C(=O)C3(CF)CC3)C[C@@H]21 | 1,087,391,690 | [C][C][#C][C][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][Ring1][Branch1][C][C@@H1][Ring1][S][Ring1][N] |
O[C@H](CCN1CC[C@@H]2C[C@@]2(O)C1)c1ccccc1 | 2,051,375,663 | [O][C@H1][Branch1][P][C][C][N][C][C][C@@H1][C][C@@][Ring1][Ring1][Branch1][C][O][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1ccc(NC(=O)[C@@H]2CO[C@@H](CNC(=O)OC(C)(C)C)C2)cc1Br | 1,964,906,257 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@@H1][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1][Br] |
NCCCO[C@@H]1CCN(C[C@@H]2CC[C@H]3C[C@H]32)C1 | 2,026,116,991 | [N][C][C][C][O][C@@H1][C][C][N][Branch1][N][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][=Branch1][C][Ring1][N] |
N[C@H](c1cnc2n1CCC2)[C@H]1C[C@@H]1C1CC1 | 717,954,290 | [N][C@H1][Branch1][=N][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
COc1ccc(NC(=O)C23C[C@H]4C[C@@H](C2)CC(c2ccc(C)cc2)(C4)C3)cc1NC(C)=O | 641,875,156 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Branch1][Ring2][C][Ring1][=C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch2][N][C][Branch1][C][C][=O] |
C[C@H](CC(=O)N1CCC(C(=O)Nc2ccc(Cl)c(Cl)c2)CC1)c1ccccc1F | 607,566,484 | [C][C@H1][Branch2][Ring2][Ring2][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CO[C@H]1CN[C@](C)(CNC2CC(C)(F)C2)C1 | 1,986,888,622 | [C][O][C@H1][C][N][C@][Branch1][C][C][Branch1][#C][C][N][C][C][C][Branch1][C][C][Branch1][C][F][C][Ring1][=Branch1][C][Ring1][=C] |
CCc1cc(C(=O)N2CCO[C@@]3(CCN(C(=O)c4cc([N+](=O)[O-])c(O)cc4C)C3)C2)n(C)n1 | 1,782,104,575 | [C][C][C][C][=C][Branch2][Branch1][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring2][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][N][Branch1][C][C][N][=R... |
CCC(C)(C)COC(=O)[C@H]1CNC(C)(C)CO1 | 2,011,169,163 | [C][C][C][Branch1][C][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][Branch2] |
O[C@@H](c1ccc2c(c1)CCOC2)[C@@H]1NC[C@@H]2C[C@@H]21 | 2,308,354,133 | [O][C@@H1][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][C][Ring1][#Branch1][C@@H1][N][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][=Branch1] |
CC(C)c1c([C@@H](O)CCN)ccc2c1OCO2 | 217,030,397 | [C][C][Branch1][C][C][C][=C][Branch1][Branch2][C@@H1][Branch1][C][O][C][C][N][C][=C][C][=C][Ring1][O][O][C][O][Ring1][Branch1] |
CC(C)(C)c1ncsc1C(=O)N1CCC[C@H](Cn2cncn2)C1 | 176,876,345 | [C][C][Branch1][C][C][Branch1][C][C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][N] |
CCn1ccnc1OCCCSCCN | 1,908,982,189 | [C][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][C][S][C][C][N] |
COCCO[C@H](C)c1nnc(N2CCN3C(=O)C(=O)NC[C@H]3C2)n1CC(=O)NC(C)C | 1,302,090,850 | [C][O][C][C][O][C@H1][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][Ring1][Branch2][C][Ring1][N][N][Ring1][P][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C] |
CN(C[C@H]1CCC12CCC2)c1cc(NC(=O)OC(C)(C)C)ccc1N | 2,254,817,270 | [C][N][Branch1][=N][C][C@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][N] |
C[C@@H]1CN([C@@H]2CC[C@H]3C[C@H]3C2)CCN1C | 1,957,526,299 | [C][C@@H1][C][N][Branch1][N][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1][C][C][N][Ring1][=N][C] |
N[C@H]1CC[C@@](O)(c2ccc(-n3ccnc3)cc2)C1 | 2,263,318,137 | [N][C@H1][C][C][C@@][Branch1][C][O][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][C][Ring1][P] |
CC(=O)N[C@H]1C[C@@](CNC(=O)[C@@]2(C)C=CCC2)(c2ccccc2)C1 | 1,574,070,020 | [C][C][=Branch1][C][=O][N][C@H1][C][C@@][Branch1][P][C][N][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] |
COc1cc([C@H](N)C[C@H]2CCCN(C(=O)OC(C)(C)C)C2)ncn1 | 1,996,384,232 | [C][O][C][=C][C][Branch2][Ring1][=N][C@H1][Branch1][C][N][C][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=N][C][=N][Ring2][Ring1][=Branch1] |
CCCN(CC(N)=S)C(=O)c1c(C)cccc1Br | 381,308,984 | [C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][N][=S][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][Br] |
CCn1nc(C)c(N)c1N1CCCC[C@H]1CN | 2,016,920,871 | [C][C][N][N][=C][Branch1][C][C][C][Branch1][C][N][=C][Ring1][#Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N] |
Nc1ccncc1C(=O)NCCC1CCOCC1 | 261,560,696 | [N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][O][C][C][Ring1][=Branch1] |
Cc1nc(-c2cccc(NC(=O)N[C@@H](C)c3nc4ccccc4n3C(F)F)c2)oc1C | 510,686,864 | [C][C][N][=C][Branch2][Ring2][=Branch2][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][Branch1][C][F][F][=C][Ring2][Ring1][Branch2][O][C][=Ring2][Ring1][=N][C] |
O=C(N[C@H]1Cc2cccnc2NC1=O)c1ccc(Oc2cccc(Cl)c2Cl)nn1 | 1,637,095,605 | [O][=C][Branch1][P][N][C@H1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Ring1][#Branch2][=O][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][N][=N][Ring1][#C] |
CC[C@](C)(OC)[C@H](CN)N1CCCC[C@H]1CNC(=O)OC(C)(C)C | 2,018,726,317 | [C][C][C@][Branch1][C][C][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][C][N][N][C][C][C][C][C@H1][Ring1][=Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1C[C@H]1Nc1cc2c(cc1N)OCCO2 | 52,273,709 | [C][C@@H1][C][C@H1][Ring1][Ring1][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][N][O][C][C][O][Ring1][=Branch2] |
C[C@H]1C[C@H](N(C)C[C@@H]2CCOC2)CS1 | 1,888,577,041 | [C][C@H1][C][C@H1][Branch1][=N][N][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1][C][S][Ring1][=N] |
O=C(C(=O)N1CCO[C@@]2(COCCN(C(=O)[C@H](O)c3ccccc3)C2)C1)c1ccccc1 | 1,834,704,250 | [O][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][O][C][C][N][Branch1][P][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(C)CC[C@H]1C(=O)NC1(CNC(=O)C[C@@H]2CCCO2)CCCC1 | 1,399,143,837 | [C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][C][C][Ring1][#C] |
C[C@@H]1NCC[C@@H](OCCCc2cn[nH]c2)[C@@H]1C | 2,304,169,661 | [C][C@@H1][N][C][C][C@@H1][Branch1][N][O][C][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C@@H1][Ring1][#C][C] |
O=C(O)[C@H]1CN(S(=O)(=O)C2CS(=O)(=O)C2)C2(CCC2)C1 | 2,166,191,604 | [O][=C][Branch1][C][O][C@H1][C][N][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][=Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][P] |
CC[C@H]1CCCN1c1ncncc1CN | 300,821,597 | [C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N] |
CN(C(=O)CCC(=O)O)[C@@H]1C[C@H]2CCCC[C@H]21 | 2,015,005,990 | [C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][Ring1][Branch2] |
CC(C)C[C@H]1CC(=O)N(Cc2cccnn2)C1=O | 2,072,584,906 | [C][C][Branch1][C][C][C][C@H1][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=N][Ring1][=Branch1][C][Ring1][=N][=O] |
N#CC1=CCN([C@H]2CCN(C3CCOCC3)C2=O)CC1 | 779,589,875 | [N][#C][C][=C][C][N][Branch2][Ring1][Ring1][C@H1][C][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][=O][C][C][Ring2][Ring1][C] |
C[C@H](CNCc1noc(C(C)(C)C)n1)N(C)C(=O)C[C@@H]1C[C@H]1C1CC1 | 1,392,088,718 | [C][C@H1][Branch2][Ring1][Branch1][C][N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][Ring1][Ring1] |
CCC[C@H](NC(C)=O)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(F)nc3F)C[C@@H]21 | 1,792,182,193 | [C][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][F][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1] |
CN(Cc1ccc(N2CCOCC2)cc1)C(=O)C(=O)Nc1cnn(C2CCC2)c1 | 933,645,784 | [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=Ring1][=Branch2] |
Cc1ccc(-c2noc(CN3CCC(Cn4cnnc4)CC3)n2)cc1 | 649,790,647 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Ring2][C][N][C][C][C][Branch1][=Branch2][C][N][C][=N][N][=C][Ring1][Branch1][C][C][Ring1][N][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] |
CCCN[C@H](c1c(Br)cnn1CC)C1(O)CC=CC1 | 2,101,826,068 | [C][C][C][N][C@H1][Branch1][=N][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][C][C][Branch1][C][O][C][C][=C][C][Ring1][=Branch1] |
C1C[C@@H](CN2C[C@H]3COC[C@H]3C2)CC2(CC2)N1 | 1,949,351,340 | [C][C][C@@H1][Branch1][=C][C][N][C][C@H1][C][O][C][C@H1][Ring1][Branch1][C][Ring1][Branch2][C][C][Branch1][Branch1][C][C][Ring1][Ring1][N][Ring1][P] |
CCCN(C)C[C@H]1CCCN1C(=O)Cc1cc(F)c(F)cc1F | 1,485,070,485 | [C][C][C][N][Branch1][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] |
C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)s2)CCN1C[C@@H](C)O | 174,328,236 | [C][C@H1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O][C][C][N][Ring2][Ring1][Ring1][C][C@@H1][Branch1][C][C][O] |
C[C@H](O)CCCN1CC[C@@H](NC(=O)c2cc(F)c[nH]2)CC(C)(C)C1 | 1,489,343,397 | [C][C@H1][Branch1][C][O][C][C][C][N][C][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] |
CCCC1(C[C@H](N)[C@@H]2CN(C(=O)OC(C)(C)C)CC2(C)C)CCC1 | 2,015,648,946 | [C][C][C][C][Branch2][Ring1][S][C][C@H1][Branch1][C][N][C@@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N][Branch1][C][C][C][C][C][C][Ring2][Ring1][Branch1] |
CC[C@@H]1C[C@H]1C[C@@H](N)C1(O)CC2(CC(NC(=O)OC(C)(C)C)C2)C1 | 1,907,615,687 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][C@@H1][Branch1][C][N][C][Branch1][C][O][C][C][Branch2][Ring1][=Branch1][C][C][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring1][S] |
CCCCCN1CCC(N(CCC)C(=O)c2cncc(OC)n2)CC1 | 1,731,387,384 | [C][C][C][C][C][N][C][C][C][Branch2][Ring1][#Branch1][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][O][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][Ring2] |
O[C@@H]1CSC[C@H]1C[C@@H]1C[C@@H]2OCC[C@@H]2O1 | 1,959,579,286 | [O][C@@H1][C][S][C][C@H1][Ring1][Branch1][C][C@@H1][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][O][Ring1][Branch2] |
C[C@H](Cc1ccccc1)OC(=O)c1ccc(N2CCOCC2)nc1 | 750,412,969 | [C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N] |
Cc1cccc(C)c1[C@@H](O)S(=O)(=O)O | 235,803,581 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O] |
C=C[C@H](O)C(C)(C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1)C2 | 1,797,713,751 | [C][=C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C][C][Ring2][Ring1][Branch2] |
CC(C)SCC(=O)N1C[C@@H]2CC[C@H](C1)N2CCOCC1CCC1 | 1,317,730,591 | [C][C][Branch1][C][C][S][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][C][O][C][C][C][C][C][Ring1][Ring2] |
C=CCCNC[C@@H](O)CN(C)C(=O)c1c(C)cc(C)nc1O | 1,755,784,369 | [C][=C][C][C][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][N][=C][Ring1][Branch2][O] |
COc1cc(OC)c(NC(=O)N[C@@H](CC2CC2)C(=O)O)cc1Cl | 323,761,117 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][Ring2][Cl] |
CC[C@](COC)(C(=O)O)N(C1CCC1)C1CC1 | 2,305,386,860 | [C][C][C@][Branch1][Ring2][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1] |
C[C@@H]1NCCC[C@@]1(O)C[C@H]1C2C[C@@H]3C1[C@@H]3C2 | 1,989,060,675 | [C][C@@H1][N][C][C][C][C@@][Ring1][=Branch1][Branch1][C][O][C][C@H1][C][C][C@@H1][C][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
Cc1cn(C)nc1[C@]1(O)C[C@H]2CC[C@H]1C[C@]2(C)N | 2,327,768,642 | [C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C@][Branch1][C][O][C][C@H1][C][C][C@H1][Ring1][#Branch1][C][C@][Ring1][=Branch1][Branch1][C][C][N] |
CC1CCC(CO)(NCC23CC(CO2)C3)CC1 | 716,128,847 | [C][C][C][C][C][Branch1][Ring1][C][O][Branch1][#C][N][C][C][C][C][Branch1][Branch1][C][O][Ring1][Branch1][C][Ring1][=Branch1][C][C][Ring1][S] |
C=C(Br)CN[C@@H](C)CNC(=O)c1ccc(C(N)=O)cn1 | 1,371,484,707 | [C][=C][Branch1][C][Br][C][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][Ring1][=Branch2] |
O=S(=O)(Nc1ccccc1-c1nnnn1C1CC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 | 12,788,163 | [O][=S][=Branch1][C][=O][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] |
NC[C@@H]1CC(F)(F)CN1[C@@H]1CC[C@@H]2CC[C@H]21 | 2,246,309,101 | [N][C][C@@H1][C][C][Branch1][C][F][Branch1][C][F][C][N][Ring1][#Branch1][C@@H1][C][C][C@@H1][C][C][C@H1][Ring1][Ring2][Ring1][#Branch1] |
C#CCN1CCC[C@H]1C(=O)N[C@@H]1CCN(C(=O)C2=C(C)OCCC2)C1 | 941,238,028 | [C][#C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][C][C][Ring1][#Branch1][C][Ring1][=C] |
CNc1ccnc(N2CC[C@]3(CCN(C(=O)OC(C)(C)C)C3)C2)c1 | 2,005,647,260 | [C][N][C][=C][C][=N][C][Branch2][Ring1][S][N][C][C][C@][Branch2][Ring1][=Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][Ring1][S][=C][Ring2][Ring1][=Branch1] |