smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CNC[C@H](NCCc1cncn1C)C(C)(C)C | 1,944,392,971 | [C][N][C][C@H1][Branch1][N][N][C][C][C][=C][N][=C][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] |
CCS(=O)(=O)Nc1ccc(NC(=O)C(=O)N2CC[C@H](OCC(C)C)C2)cc1OC | 469,667,501 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][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][C][=C][Ring2][Ring1][Branch1][O][C] |
CCN(C(=O)N[C@H]1CCN(Cc2ccc(OC)cc2)C1=O)[C@@H](C)Cc1ccc(OC)cc1 | 523,770,270 | [C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][=C][=O][C@@H1][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CCN[C@H]1CCC2(CC2)C[C@@H]1CN(Cc1ccccc1)CC1CCC1 | 2,051,616,406 | [C][C][N][C@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][C@@H1][Ring1][Branch2][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring2] |
C[C@H](Oc1c(F)cccc1C=O)C(=O)O | 165,283,287 | [C][C@H1][Branch1][#C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=O][C][=Branch1][C][=O][O] |
Cc1ccc(CC(=O)N2CCC(OC3CCN(C(=O)CCS(C)(=O)=O)CC3)CC2)o1 | 1,838,813,193 | [C][C][=C][C][=C][Branch2][Ring2][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][=C][C][C][Ring2][Ring1][Branch1][O][Ring2][Ring1][=N] |
CCN1C[C@@H]2C[C@H]1CN2CC1CCN(C)CC1 | 1,207,402,846 | [C][C][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1[nH][nH]c(=N)c1CN[C@@H](C)c1nccs1 | 1,982,038,139 | [C][C][NH1][NH1][C][=Branch1][C][=N][C][=Ring1][=Branch1][C][N][C@@H1][Branch1][C][C][C][=N][C][=C][S][Ring1][Branch1] |
CCCN1C[C@H]2C[C@H]1CN2Cc1cnn(CC)c1 | 2,074,811,226 | [C][C][C][N][C][C@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1] |
Cc1nc(CCNCCN(C)C(=O)c2cc(F)cc(F)c2)cs1 | 1,714,789,832 | [C][C][=N][C][Branch2][Ring1][N][C][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][=C][S][Ring2][Ring1][=Branch1] |
COC(=O)N[C@H]1CCN(CC2CC(C)C2)C1 | 931,754,321 | [C][O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][C][C][C][Branch1][C][C][C][Ring1][Branch1][C][Ring1][O] |
CC[C@H](COC)CC(=O)NC[C@H](C)C[C@@H](C)N | 1,946,995,209 | [C][C][C@H1][Branch1][Ring2][C][O][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N] |
Cc1cc(C)c(C(=O)NC[C@H](C)CNCc2nnc(C3CC3)s2)[nH]1 | 1,378,574,333 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][NH1][Ring2][Ring1][#Branch1] |
Fc1ccc([C@@H](Cn2cnc3ccccc32)NCc2ccc(CSC(F)F)o2)cc1 | 729,680,550 | [F][C][=C][C][=C][Branch2][Ring2][Ring2][C@@H1][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][=C][C][=C][Branch1][Branch2][C][S][C][Branch1][C][F][F][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=N] |
CO[C@H]1[C@@H](N[C@@H]2CC[C@@H](C)[C@@H](C)C2)C[C@H]1O | 2,244,437,115 | [C][O][C@H1][C@@H1][Branch1][S][N][C@@H1][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C@H1][Ring1][=N][O] |
CC[C@H]1CC[C@H](C(=O)N[C@@H](C)C[C@@H](C)NC(=O)c2cnco2)CC1 | 1,371,278,008 | [C][C][C@H1][C][C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1] |
Cn1cnc(C(=O)N[C@@H]2[C@H]3C[C@H]2N(c2ncc(C#N)cc2F)C3)n1 | 1,064,242,083 | [C][N][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C@H1][Ring1][Ring2][N][Branch1][=C][C][=N][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][F][C][Ring1][=C][=N][Ring2][Ring1][#Branch1] |
CC[C@H]1CN(CCCC(C)=O)C[C@@H]1N(C)C | 1,980,826,903 | [C][C][C@H1][C][N][Branch1][=Branch2][C][C][C][C][Branch1][C][C][=O][C][C@@H1][Ring1][O][N][Branch1][C][C][C] |
CN(Cc1cccc(C(=O)O)n1)C[C@H]1CCO1 | 2,302,407,989 | [C][N][Branch1][P][C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2][C][C@H1][C][C][O][Ring1][Ring2] |
C#CCOc1ccccc1NC(=O)N1C[C@H](O)C[C@]1(C)CO | 930,939,938 | [C][#C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][C@][Ring1][=Branch1][Branch1][C][C][C][O] |
CCOCCO[C@@]1(C(=O)O)CCC[C@H]1C | 1,928,018,959 | [C][C][O][C][C][O][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C@H1][Ring1][Branch2][C] |
Cc1nscc1CN(C)c1nc(CN)ccc1Br | 2,056,965,170 | [C][C][=N][S][C][=C][Ring1][Branch1][C][N][Branch1][C][C][C][=N][C][Branch1][Ring1][C][N][=C][C][=C][Ring1][Branch2][Br] |
CCNC(=O)Nc1ccc(C)c(NC(=O)C(=O)N2CCN(c3cc(OC)ncn3)CC2)c1 | 427,305,089 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][C][Branch1][Ring1][O][C][=N][C][=N][Ring1][Branch2][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch2] |
O=C1NCCCC[C@@H]1CN1CC(C2CCC2)C1 | 2,019,376,644 | [O][=C][N][C][C][C][C][C@@H1][Ring1][#Branch1][C][N][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][Ring1][Branch2] |
CC(C)(C)OC(=O)N1CC(OC[C@@H](O)C[C@H]2C[C@@H]3CC[C@@H]3C2)C1 | 1,988,189,772 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][O][C][C@@H1][Branch1][C][O][C][C@H1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C][Ring1][S] |
CCCCS(=O)(=O)Nc1ccc(-c2cn3cccnc3n2)cc1 | 194,576,893 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring1][#C] |
COC(=O)N1C[C@H]2CC[C@H]1[C@@H](CNC(=O)c1cc(I)ccc1F)C2 | 1,276,681,202 | [C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][F][C][Ring2][Ring1][C] |
CCN1CCc2ncnc(NCCF)c2C1 | 309,918,782 | [C][C][N][C][C][C][=N][C][=N][C][Branch1][Branch1][N][C][C][F][=C][Ring1][#Branch2][C][Ring1][=C] |
C[C@@H]1CC[C@@H](CC(=O)[C@H](O)c2ccn(C)n2)C1 | 1,996,231,183 | [C][C@@H1][C][C][C@@H1][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][S] |
Cc1nn(C)c2c1N(C(=O)c1ccc3c(c1)S(=O)(=O)N(C[C@H]1CCCO1)C3=O)CCO2 | 776,209,826 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=C][=O][C][C][O][Ring2][Ring1][#Branch2] |
COC(CNC(=O)[C@@H]1C(F)(F)C12CCC2)OC | 1,944,922,089 | [C][O][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch1][C][C][C][Ring1][Ring2][O][C] |
N[C@@H](CC1CC1)C(=O)N1CCS(=O)(=O)C[C@@H]1CC(=O)O | 312,786,384 | [N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][Branch2][C][C][=Branch1][C][=O][O] |
CC[C@@H](CCOC)C(=O)NCCC1(N)CCC1 | 1,973,861,865 | [C][C][C@@H1][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][N][C][C][C][Ring1][Branch1] |
COc1cncc(CN[C@H]2C[C@H]3C[C@H]2C[C@@H]3N)c1 | 2,046,012,780 | [C][O][C][=C][N][=C][C][Branch1][#C][C][N][C@H1][C][C@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][N][=C][Ring1][S] |
CO[C@H](c1ccc(Cl)cc1)[C@@H](C)NC(=O)NC[C@@H](CO)C1CC1 | 358,760,305 | [C][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C][C][C][Ring1][Ring1] |
CC(C)(C)OC(=O)N[C@@H]1COC[C@]1(C)C(=O)C[C@@]1(C)CC1(F)F | 689,378,015 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][O][C][C@][Ring1][Branch1][Branch1][C][C][C][=Branch1][C][=O][C][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
COc1ccccc1OCC(=O)Nc1cccc(NC(=O)N2CC[C@@H](O)[C@@H](CO)C2)c1 | 1,673,596,503 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][C][Ring1][=Branch2][=C][Ring2][Ring1][C] |
CCC[C@@H](OCC)C(=O)N[C@H]1CCCN(Cc2ccc(OC)cc2)C1 | 1,369,827,329 | [C][C][C][C@@H1][Branch1][Ring2][O][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring1][#C] |
CCc1noc2ncc(C(=O)N[C@@H](C)CNCC3CC(C)(C)C3)cc12 | 1,420,518,755 | [C][C][C][=N][O][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] |
COc1ccc(C[C@H](CO)CNC(=O)C(=O)Nc2cccc(-c3nnc(C)o3)c2)cc1O | 441,943,929 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][=C][Ring1][N][C][=C][Ring2][Ring1][=N][O] |
CN(CCCNC/C=C\c1ccccc1)C(=O)c1cncc(F)c1 | 1,569,193,372 | [C][N][Branch1][S][C][C][C][N][C][/C][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
COC1CCC([C@@H](O)[C@@]2(N)CCCOC2)CC1 | 2,019,690,568 | [C][O][C][C][C][C][Branch1][S][C@@H1][Branch1][C][O][C@@][Branch1][C][N][C][C][C][O][C][Ring1][#Branch1][C][C][Ring1][#C] |
CC(C)[C@@H](CCNC(=O)[C@@H]1CCCOC1)NCCc1cccs1 | 1,448,553,842 | [C][C][Branch1][C][C][C@@H1][Branch1][S][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][O][C][Ring1][=Branch1][N][C][C][C][=C][C][=C][S][Ring1][Branch1] |
O[C@H](COCCNC1CC1)c1ccccc1F | 2,003,668,298 | [O][C@H1][Branch1][O][C][O][C][C][N][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1ccc(NC(=O)N(CC(C)C)[C@H]2CCCc3cccnc32)c(OC[C@H]2CCCO2)c1 | 480,809,951 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C@H1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][#Branch2][O][C][C@H1][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][#C] |
N#CC(=CN1CCN(S(=O)(=O)c2ccccc2)CC1)C(=O)NCCCC(=O)O | 2,325,019,465 | [N][#C][C][=Branch2][Ring1][O][=C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][=Branch1][C][=O][O] |
CNC[C@@H]1CCN1[C@H](C)[C@]1(C)CC1(F)F | 1,961,721,329 | [C][N][C][C@@H1][C][C][N][Ring1][Ring2][C@H1][Branch1][C][C][C@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][F][F] |
Cc1ccc(-c2c(NC(=O)CCc3c(C)nc4c(C(N)=O)cnn4c3C)n[nH]c2C)cc1 | 1,306,873,199 | [C][C][=C][C][=C][Branch2][Ring2][N][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=N][N][Ring1][Branch2][C][=Ring1][=N][C][=N][NH1][C][=Ring2][Ring1][Branch2][C][C][=C][Ring2][Ring1][#C] |
CCOC(=O)Cc1cc(F)ccc1C=O | 260,141,989 | [C][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=O] |
CCc1oc(C(=O)OC)cc1S(=O)(=O)NC[C@H]1CCN(c2ccccc2Cl)C1 | 1,670,292,383 | [C][C][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][C][=Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@H1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][N] |
O=Cc1cn(CC2C[C@H]3CCC[C@@H]3C2)nn1 | 1,986,164,037 | [O][=C][C][=C][N][Branch1][=C][C][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][Branch2][N][=N][Ring1][=C] |
C[C@@H]1CCO[C@@H]1CN(C)[C@](C)(C(=O)O)c1ccc(Br)o1 | 2,373,507,936 | [C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][N][Branch1][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1] |
C[C@@H](NC[C@@H]1C[C@H]1Br)c1ccc(S(C)(=O)=O)cc1 | 2,311,267,604 | [C][C@@H1][Branch1][=Branch2][N][C][C@@H1][C][C@H1][Ring1][Ring1][Br][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
CC[C@H](CNC(=O)c1ccccc1C(C)(C)C)NC(=O)CSC | 1,409,295,455 | [C][C][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C] |
CCC[C@@H]1CCN1c1cccc(C(=N)N)n1 | 1,936,220,590 | [C][C][C][C@@H1][C][C][N][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=N][N][=N][Ring1][=Branch2] |
CSc1cccc(N2C[C@H](C(=O)Nc3ccc(CCNC(=O)N(C)C)cc3)CC2=O)c1 | 1,151,004,509 | [C][S][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][C@H1][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][=C][C][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N] |
O=C(C#CC1CC1)N1CC[C@H]2[C@@H]1CCN2C(=O)c1cc(CO)on1 | 1,847,747,449 | [O][=C][Branch1][Branch2][C][#C][C][C][C][Ring1][Ring1][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][O][O][N][=Ring1][#Branch1] |
CC[C@@H]1N(C(=O)OC(C)(C)C)CC[C@@]1(N)C[C@@H]1CCC=CCCC1 | 2,014,672,126 | [C][C][C@@H1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@@][Ring1][N][Branch1][C][N][C][C@@H1][C][C][C][=C][C][C][C][Ring1][Branch2] |
CCCn1cc(N)cc1C(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1C | 389,864,880 | [C][C][C][N][C][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][N][C] |
C[C@@H]1CC[C@H]1CNC[C@@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 | 2,211,403,679 | [C][C@@H1][C][C][C@H1][Ring1][Ring2][C][N][C][C@@H1][Branch1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CC1CCN(C[C@@H](O)CNC(=O)Nc2ccc(S(=O)(=O)N3CCCCC3)cn2)CC1 | 481,455,354 | [C][C][C][C][N][Branch2][Ring2][=Branch1][C][C@@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][#C][C][C][Ring2][Ring1][=N] |
COc1ncc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2cnc3cc(C)ccn23)cc1C | 1,800,081,547 | [C][O][C][=N][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C] |
COC(=O)C[C@H]1CN(C(=O)N[C@H]2CC(=O)N(c3cccc(C(F)(F)F)c3)C2)CCO1 | 429,398,109 | [C][O][C][=Branch1][C][=O][C][C@H1][C][N][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][Ring1][S][C][C][O][Ring2][Ring1][=Branch2] |
Cn1ccc([C@@H](O)c2ccccc2CCN)n1 | 702,947,730 | [C][N][C][=C][C][Branch1][S][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][=N][Ring1][S] |
CCOc1cccc(C(=O)NC2CCN([C@@H](C)c3ccc(S(C)(=O)=O)cc3)CC2)c1 | 1,587,928,483 | [C][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C][=C][Ring2][Ring1][O] |
COc1ccc(Br)cc1[C@@H](NN)C12COC(C)(C1)C2 | 2,339,215,448 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Branch1][Ring1][N][N][C][C][O][C][Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1] |
O=C(C/N=C/c1ccco1)N1CCO[C@@]2(COCCN(C(=O)c3cccc4nscc34)C2)C1 | 1,837,564,935 | [O][=C][Branch1][O][C][/N][=C][/C][=C][C][=C][O][Ring1][Branch1][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1] |
CCCN(CCNC(=O)[C@@H]1CCCC12CC2)[C@H](C)c1nc(C)no1 | 1,481,139,313 | [C][C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C@H1][Branch1][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1] |
CC[C@H](C)[C@H](CO)N[C@@H](C)CCCN(C)C | 381,534,352 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][Ring1][C][O][N][C@@H1][Branch1][C][C][C][C][C][N][Branch1][C][C][C] |
CN[C@@H](C1=CCCO1)[C@@]1(O)C[C@@H]2CCCC[C@@H]21 | 1,943,703,689 | [C][N][C@@H1][Branch1][Branch2][C][=C][C][C][O][Ring1][Branch1][C@@][Branch1][C][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][=Branch2] |
CN1C(=O)c2ccccc2[C@@H]1CNC(=O)c1ccc(S(=O)(=O)N(C)c2ccccc2)cc1 | 1,462,168,386 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P] |
CCOCCOC1CCN(C(=O)C(F)(F)Cc2ccccc2)CC1 | 1,527,161,894 | [C][C][O][C][C][O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] |
Cc1nn(C)cc1CSC[C@@H](C)CO | 450,856,181 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][S][C][C@@H1][Branch1][C][C][C][O] |
Cc1ccncc1OC[C@H](O)C1CCN(C(=O)OC(C)(C)C)CC1 | 1,946,981,703 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][O][C][C@H1][Branch1][C][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
CO[C@H](C)c1noc(CN(C)c2nnc(-c3ccc(Cl)cc3)n2C[C@H]2CCOC2)n1 | 555,453,591 | [C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring2][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][N][C][C@H1][C][C][O][C][Ring1][Branch1][=N][Ring2][Ring1][#Branch2] |
COC(=O)N1C[C@H]2CC[C@H]1[C@H](C(=O)N(C)CCCCCCNC(=O)OC(C)(C)C)C2 | 1,288,594,231 | [C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@H1][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2] |
CO[C@H](C)CCC(=O)N[C@H]1C[C@@H](NCc2oc(C(C)C)nc2C)C1 | 1,398,606,248 | [C][O][C@H1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch2][Ring1][C][N][C][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][C][Ring1][#C] |
CC[C@H](C)[C@@H](C)NC[C@]12CO[C@](C(=O)O)(C1)C2 | 2,026,198,615 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C@][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][=Branch2] |
CC1CCC(OC2CCN(C(=O)Nc3cc(Cl)ccc3N3CCCCC3)CC2)CC1 | 517,470,577 | [C][C][C][C][C][Branch2][Ring2][=Branch1][O][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][=N] |
O=C(NCc1ccc(CN2CCOCC2)cc1)C(=O)N1CCC[C@@H](OCC(F)(F)F)C1 | 559,461,002 | [O][=C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][N] |
CCN(CCNC(=O)c1ccn(CC(C)C)n1)C(=O)[C@@H](C)C#N | 1,431,643,222 | [C][C][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][N][=Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N] |
CC[C@H](C)C(=O)CN1C[C@H](C)CC[C@@H]1CO | 1,979,554,243 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C@H1][Branch1][C][C][C][C][C@@H1][Ring1][#Branch1][C][O] |
CO[C@@H](C)CNc1cc(C)ccc1C(=N)N | 224,255,593 | [C][O][C@@H1][Branch1][C][C][C][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=N][N] |
COC(=O)c1cn([C@H]2CCN(S(=O)(=O)c3cccc4c(C(=O)OC)nccc34)C2)nn1 | 544,843,146 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][=Branch2][C@H1][C][C][N][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][=C][C][=C][Ring1][=C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][N][=N][Ring2][Ring1][O] |
Cc1cc(C(=O)N(C)C[C@@H]2CCC[C@@H]2N)co1 | 689,674,896 | [C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][=C][O][Ring1][S] |
C[C@@H]1CN(c2cccnc2CO)C[C@]1(C)CO | 1,942,200,051 | [C][C@@H1][C][N][Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][C][C@][Ring1][=N][Branch1][C][C][C][O] |
Cc1ccc(CN[C@H]2C[C@H](CNC(=O)/C=C/c3ccco3)C2)c(C)n1 | 1,656,182,429 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C@H1][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] |
C[C@H]1CC[C@H](CCN(C)C[C@H]2C[C@@H](N)C2)O1 | 1,977,027,064 | [C][C@H1][C][C][C@H1][Branch1][P][C][C][N][Branch1][C][C][C][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][O][Ring1][#C] |
CCn1c([C@@H](Cn2ccnn2)NC)nc(C)c1C | 2,085,115,844 | [C][C][N][C][Branch1][=C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][N][C][=N][C][Branch1][C][C][=C][Ring1][#C][C] |
Cc1ncoc1CN[C@@H](C)CCNC(=O)CCc1ccccc1F | 1,418,432,840 | [C][C][N][=C][O][C][=Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
CC1CC([S@](=O)CC2(C(=O)O)CC2)C1 | 1,933,098,614 | [C][C][C][C][Branch2][Ring1][C][S@][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=Branch1][C][Ring1][=N] |
CN(C)C[C@@H](N)COCc1cccs1 | 1,884,336,745 | [C][N][Branch1][C][C][C][C@@H1][Branch1][C][N][C][O][C][C][=C][C][=C][S][Ring1][Branch1] |
CCN(CCNCCCOC)CCC1CC1 | 385,537,712 | [C][C][N][Branch1][=Branch2][C][C][N][C][C][C][O][C][C][C][C][C][C][Ring1][Ring1] |
NN[C@H](c1cn[nH]c1)[C@@H]1CC[C@@H]2[C@H](C1)C2(F)F | 1,906,472,461 | [N][N][C@H1][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C@@H1][C][C][C@@H1][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
O=S1(=O)C=C[C@H](NCC2CCCC2)C1 | 84,128,962 | [O][=S][=Branch1][C][=O][C][=C][C@H1][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][=N] |
CCc1nn(C)cc1[C@@H](NC)[C@@H](CC1CC1)NC(=O)OC(C)(C)C | 2,017,409,911 | [C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][N][C][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)CCN(C)[C@H](C)CNC(=O)c1coc(C2CCOCC2)n1 | 1,425,029,114 | [C][C][Branch1][C][C][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][O][C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O] |
CCN[C@H](CCCCCCNC(=O)OC(C)(C)C)C[C@@H](C)C1CC1 | 1,940,721,145 | [C][C][N][C@H1][Branch2][Ring1][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1] |
O=C(N[C@@H]1CS(=O)(=O)C[C@H]1O)c1cc(O)cc(Cl)c1 | 2,130,521,509 | [O][=C][Branch1][S][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] |
CC(C)c1n[nH]cc1C(=O)N[C@H](CNC(=O)C[C@@H]1C=CCC1)C(C)C | 1,500,733,922 | [C][C][Branch1][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][C][Branch1][C][C][C] |