smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O=C(N[C@@H]1CCc2[nH]c3ccc(Cl)cc3c2C1)[C@@H]1CS(=O)(=O)C[C@@H]1C(F)(F)F | 1,299,865,177 | [O][=C][Branch2][Ring1][Branch2][N][C@@H1][C][C][C][NH1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][C][Ring1][=C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CO[C@@H](CC(=O)NC[C@@H](C)CNCC1=CCCCC1)C(F)(F)F | 1,714,444,569 | [C][O][C@@H1][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][=C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H](CN(C)Cc1ccsc1)NC(=O)Cc1ccc2n[nH]cc2c1 | 1,569,128,876 | [C][C@@H1][Branch1][=C][C][N][Branch1][C][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Ring1][=Branch2] |
CO[C@H]1C[C@H]([C@]2(O)CC[C@H]3CC[C@@H]32)C[C@H]1OC | 2,013,984,831 | [C][O][C@H1][C][C@H1][Branch1][#C][C@][Branch1][C][O][C][C][C@H1][C][C][C@@H1][Ring1][Ring2][Ring1][Branch2][C][C@H1][Ring1][=N][O][C] |
CCN[C@H](c1c(Br)nnn1CC)[C@H](CCSC)NC(=O)OC(C)(C)C | 2,038,782,139 | [C][C][N][C@H1][Branch1][=N][C][=C][Branch1][C][Br][N][=N][N][Ring1][=Branch1][C][C][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1nc(O)c2ccc(C(=O)NCC3(c4cccc(C(F)(F)F)c4)CCCCC3)cc2n1 | 1,456,967,345 | [C][C][=N][C][Branch1][C][O][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][C][C][Ring1][S][=C][C][Ring2][Ring1][#Branch2][=N][Ring2][Ring1][#C] |
CCN(CCNC(=O)C[C@@H]1CC[C@@H]2C[C@@H]12)C(=O)Cc1occc1C | 1,398,121,195 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C@@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=Ring1][Branch1][C] |
Cc1ncoc1CN[C@@H](C)CNC(=O)Cn1c(O)nnc1O | 1,442,018,361 | [C][C][N][=C][O][C][=Ring1][Branch1][C][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][O] |
CCOc1ccccc1OCc1nnc(N2CC(=O)N(C)C[C@H]2C)n1CCc1cn[nH]c1 | 1,696,164,252 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=N][N][=C][Branch1][S][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C@H1][Ring1][Branch2][C][N][Ring1][=C][C][C][C][C][=N][NH1][C][=Ring1][Branch1] |
CC(C)(C)[C@]1(C(=O)NCC=CCl)CCNC1 | 1,970,046,449 | [C][C][Branch1][C][C][Branch1][C][C][C@][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][Cl][C][C][N][C][Ring1][N] |
CC[C@@H](C)NCc1cc(N2CC(CO)C2)ccn1 | 2,223,534,289 | [C][C][C@@H1][Branch1][C][C][N][C][C][=C][C][Branch1][O][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1][=C][C][=N][Ring1][N] |
FC[C@@H]1CN[C@]2(CC[C@H]3[C@H]2C3(F)F)O1 | 2,210,017,648 | [F][C][C@@H1][C][N][C@][Branch1][=C][C][C][C@H1][C@H1][Ring1][Branch1][C][Ring1][Ring1][Branch1][C][F][F][O][Ring1][N] |
N#CCC(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)CC[C@H]1CCOC1)C2 | 1,795,084,543 | [N][#C][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C@H1][C][C][O][C][Ring1][Branch1][C][Ring1][P] |
C#C[C@H](C)N(C)c1nnc(C[S@](C)=O)n1C[C@H]1CCCCO1 | 1,516,628,811 | [C][#C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][#Branch1][C][S@][Branch1][C][C][=O][N][Ring1][=Branch2][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
CCC[C@@H](N)C(=O)N1CC[C@@H]1CC(C)C | 1,929,710,465 | [C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][C][Branch1][C][C][C] |
Cn1ccnc1NC(=O)[C@H](CN)C1CCCC1 | 1,945,050,025 | [C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][N][C][C][C][C][C][Ring1][Branch1] |
CN(C)c1nc2c(s1)CN(C[C@@H](CBr)C1CC1)CC2 | 1,660,005,567 | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][N][C][C@@H1][Branch1][Ring1][C][Br][C][C][C][Ring1][Ring1][C][C][Ring1][=C] |
CCC(CC)C(=O)N[C@H]1C[C@@H]2CN[C@H]1C2 | 1,934,680,223 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C@H1][C][C@@H1][C][N][C@H1][Ring1][=Branch1][C][Ring1][Branch1] |
CCCNC[C@@H](O)CN(C)[C@@]1(C)CC1(C)C | 2,245,088,650 | [C][C][C][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C@@][Branch1][C][C][C][C][Ring1][Ring2][Branch1][C][C][C] |
Cc1ccc(C(=O)N2Cc3ccccc3C[C@H]2C(=O)N2CCO[C@H](c3cc(C)[nH]n3)C2)cc1 | 1,849,870,351 | [C][C][=C][C][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][O][C][C][=C][Branch1][C][C][NH1][N][=Ring1][=Branch1][C][Ring1][N][C][=C][Ring2][Ring1][S] |
CCC[C@H](NC(=O)C(=O)NCc1ncccc1C)C1CCCCC1 | 358,107,289 | [C][C][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] |
C[C@H](CNC(=O)C(=O)NCC(F)F)NC(=O)c1ccnn1C | 1,494,804,752 | [C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C] |
CN(C)C(=O)Cn1ccc2ccc(NS(=O)(=O)c3ccc(-n4cnnn4)cc3)cc21 | 460,825,518 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] |
Cc1cc([C@H](OCCN)c2c(C)ncn2C)co1 | 2,262,668,811 | [C][C][=C][C][Branch2][Ring1][Ring1][C@H1][Branch1][Branch1][O][C][C][N][C][=C][Branch1][C][C][N][=C][N][Ring1][=Branch1][C][=C][O][Ring1][P] |
CC(C)[C@@H](O)COc1ccc(C(=O)O)c(N)c1 | 304,219,605 | [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][N][=C][Ring1][#Branch2] |
CCOCCN1CC2(CCN(C(=O)c3c(C)cccc3C)CC2)C1 | 1,714,524,188 | [C][C][O][C][C][N][C][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S][C][Ring2][Ring1][Ring1] |
C[C@@H](CCN=c1cc[nH]c(C#N)n1)NC(=O)CCNC(=O)C(C)(C)C | 1,106,507,609 | [C][C@@H1][Branch1][S][C][C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)c1nn(C)cc1-c1nc(=N)s[nH]1 | 1,957,574,590 | [C][C][Branch1][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][C][=N][S][NH1][Ring1][=Branch1] |
CCCCCN(CCO)C1CCN(C(=O)[C@@H]2C[C@H]3C=C[C@H]2C3)CC1 | 1,689,365,770 | [C][C][C][C][C][N][Branch1][Ring2][C][C][O][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][C][Ring1][#C] |
Cn1nc(C(=O)NNC(=O)[C@H]2CCCCO2)c2c1CCCC2 | 833,235,474 | [C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][=C][Ring1][P][C][C][C][C][Ring1][=Branch1] |
CCCN[C@H](COCC)[C@@H](O)[C@H](CCC)CNC(=O)OC(C)(C)C | 1,920,948,789 | [C][C][C][N][C@H1][Branch1][Branch1][C][O][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring2][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1C[C@H]2C[C@](CN3CCC[C@@H]3[C@@H](C)O)(C2)O1 | 2,303,195,268 | [C][C@@H1][C][C@H1][C][C@][Branch1][=C][C][N][C][C][C][C@@H1][Ring1][Branch1][C@@H1][Branch1][C][C][O][Branch1][Ring2][C][Ring1][=N][O][Ring1][S] |
C[C@@](CN)(Nc1ccnc(O)c1)C(F)F | 1,960,527,128 | [C][C@@][Branch1][Ring1][C][N][Branch1][=N][N][C][=C][C][=N][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][F][F] |
CC(=O)Nc1cc(C(=O)Nc2cn(Cc3ccccc3)nn2)ccc1C | 186,999,300 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][=C][C][=C][Ring2][Ring1][Branch1][C] |
CC12CC(C[C@@H]3CSC[C@@H]3O)(CO1)C2 | 1,902,157,430 | [C][C][C][C][Branch1][#Branch2][C][C@@H1][C][S][C][C@@H1][Ring1][Branch1][O][Branch1][Branch1][C][O][Ring1][N][C][Ring1][=N] |
CNCCCc1ncc([C@]23C[C@H](OC)[C@@H]2C3)o1 | 1,951,247,702 | [C][N][C][C][C][C][=N][C][=C][Branch1][=C][C@][C][C@H1][Branch1][Ring1][O][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1][O][Ring1][N] |
CCC[C@@]1(O)CCCN(c2cc(=N)[nH]cc2C)C1 | 2,081,920,289 | [C][C][C][C@@][Branch1][C][O][C][C][C][N][Branch1][=N][C][=C][C][=Branch1][C][=N][NH1][C][=C][Ring1][#Branch1][C][C][Ring1][#C] |
CC1(C)Cc2ccc(C(=O)N3CCCC[C@@H]3C3OCCO3)cc2O1 | 865,098,690 | [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][O][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][Ring2][Ring1][#Branch1] |
CC(=O)Nc1cc(F)ccc1C(=O)OCC(=O)Nc1ccccc1F | 919,536,557 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
Cc1nnc([C@H](N)[C@H]2[C@@H]3CC[C@H]2N(C(=O)OC(C)(C)C)C3)n1C1CC1 | 2,308,955,505 | [C][C][=N][N][=C][Branch2][Ring1][#C][C@H1][Branch1][C][N][C@H1][C@@H1][C][C][C@H1][Ring1][Branch1][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][N][Ring2][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CN[C@H](C)[C@@H](C)NC(=O)c1cccc2cc[nH]c12 | 722,024,845 | [C][N][C@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1] |
CC/C(C)=C\C(=O)N1CCCC[C@@H]1CN(C)C(=O)c1ccsn1 | 1,340,225,378 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][S][N][=Ring1][Branch1] |
CC[C@H](CO)NC(=O)N[C@@H](C)CC1CCC1 | 633,509,396 | [C][C][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][C][C][C][Ring1][Ring2] |
CCCN[C@H](CCCNC(=O)OC(C)(C)C)C[C@@H]1CCC2(CC2)C1 | 2,003,222,127 | [C][C][C][N][C@H1][Branch2][Ring1][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][#Branch1] |
Cc1ccc(SC[C@H]2CN(C)CCO2)nn1 | 664,052,110 | [C][C][=C][C][=C][Branch1][=C][S][C][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][N][=N][Ring1][#C] |
O=C(CN1CCc2ccccc2[C@H]1c1cccs1)OCCn1nnc2ccccc2c1=O | 1,852,887,074 | [O][=C][Branch2][Ring1][#Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] |
CCC[C@@H](C)C(=O)NC[C@@H](NCc1ccn(C)n1)c1ccccc1 | 1,404,378,323 | [C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=N][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCN1CCC[C@H]1Cn1c(Cn2nc(C)cc2C)nnc1N1CCN(C(C)=O)C[C@H]1C | 1,313,903,483 | [C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][Branch1][=N][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C@H1][Ring1][=Branch2][C] |
C=CCCn1cc(C=Nn2c(S)nnc2C(F)(F)F)nn1 | 853,266,892 | [C][=C][C][C][N][C][=C][Branch2][Ring1][Branch1][C][=N][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][=N][Ring1][P] |
O=C(N1CC=CCC12CCC2)[C@@]12C[C@H]1CCCN2 | 2,050,066,621 | [O][=C][Branch1][=C][N][C][C][=C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2][C@@][C][C@H1][Ring1][Ring1][C][C][C][N][Ring1][#Branch1] |
CCO[C@H](C)c1noc(COC2(C)CCC3(CC2)OCCO3)n1 | 2,169,829,991 | [C][C][O][C@H1][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=Branch1][C][O][C][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][O][C][C][O][Ring1][#Branch1][=N][Ring2][Ring1][C] |
C=C(Br)CNCCNC(=O)[C@H]1CCCN1CCC | 1,128,773,839 | [C][=C][Branch1][C][Br][C][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][C] |
Cn1ncc(C(=O)OC(C)(C)C)c1C1CNC1 | 1,887,609,144 | [C][N][N][=C][C][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][C][C][N][C][Ring1][Ring2] |
CCN(C)c1snc(N)c1C(=O)NC1CC1 | 233,996,655 | [C][C][N][Branch1][C][C][C][S][N][=C][Branch1][C][N][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] |
O=C(c1nccc(C(F)(F)F)c1Cl)N1Cc2cncnc2C1 | 1,853,162,096 | [O][=C][Branch2][Ring1][Ring2][C][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][Cl][N][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2] |
CCn1cc([C@H](O)CN(Cc2ccccc2)C(=O)N[C@H](C)c2cc3ccccc3s2)cn1 | 790,309,723 | [C][C][N][C][=C][Branch2][Ring2][Branch2][C@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=N][Ring2][Ring1][=C] |
COC(=O)[C@H](NCC1CC1)[C@H]1CCSC1 | 224,591,317 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][Branch2][N][C][C][C][C][Ring1][Ring1][C@H1][C][C][S][C][Ring1][Branch1] |
Cc1cc(CN)nc(Oc2c(CO)ccc(C)c2Br)n1 | 2,381,130,053 | [C][C][=C][C][Branch1][Ring1][C][N][=N][C][Branch2][Ring1][C][O][C][=C][Branch1][Ring1][C][O][C][=C][C][Branch1][C][C][=C][Ring1][=Branch2][Br][=N][Ring2][Ring1][Ring1] |
C[C@@H](C#N)C(=O)N[C@H]1CC(=O)N(C2CN(CCc3ccccc3)C2)C1 | 1,108,527,478 | [C][C@@H1][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][Ring2][Ring1][C] |
CCCN[C@H](c1ccc(C)nn1)[C@H](CC)CN | 2,007,130,819 | [C][C][C][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C@H1][Branch1][Ring1][C][C][C][N] |
c1nc2n(c1N1CCC[C@]13CCCNC3)CCC2 | 2,061,587,748 | [C][N][=C][N][Branch2][Ring1][C][C][=Ring1][Branch1][N][C][C][C][C@][Ring1][Branch1][C][C][C][N][C][Ring1][=Branch1][C][C][C][Ring1][S] |
CCC[C@@H](C)NC(=O)COc1ccc(Br)c(CO)c1 | 128,845,905 | [C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2] |
CC[C@@H]1COC[C@@H]1N1CC=C(CC(=O)O)CC1 | 2,010,773,486 | [C][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][N][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][Ring1][#Branch2] |
Cn1nccc1NC[C@H]1CCC[C@@H]1CN | 236,096,483 | [C][N][N][=C][C][=C][Ring1][Branch1][N][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][C][N] |
CCCSCC(=O)N1C[C@@H](NC(=O)[C@]2(C)C=CCC2)C(C)(C)C1 | 1,571,985,828 | [C][C][C][S][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] |
CNCc1cccc(Br)c1OC1C[C@H](OC)[C@@H](OC)C1 | 2,187,174,465 | [C][N][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][O][C][C][C@H1][Branch1][Ring1][O][C][C@@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
O=C(NCCN1CCCC1)c1cc(Cl)nc(-c2ccccc2)n1 | 1,851,378,644 | [O][=C][Branch1][O][N][C][C][N][C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] |
CCn1cc(Br)c(CN2CCO[C@@H](c3ccco3)C2)n1 | 1,964,201,249 | [C][C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring1][C][N][C][C][O][C@@H1][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][O][=N][Ring2][Ring1][C] |
Cc1nnc(C(=O)[C@](C)(O)[C@@H]2C[C@H]2C)s1 | 1,929,235,581 | [C][C][=N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C@][Branch1][C][C][Branch1][C][O][C@@H1][C][C@H1][Ring1][Ring1][C][S][Ring1][=C] |
CCCN(C(=O)c1cc(S(=O)(=O)N(C)C)ccc1N1CCCCC1)[C@@H]1CCS(=O)(=O)C1 | 20,815,642 | [C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |
Nc1cc(F)cnc1-n1cnc(C(F)(F)F)n1 | 2,009,583,532 | [N][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][N][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2] |
C#CCOCCC(=O)NC[C@@H](C)CNc1nccc(SC)n1 | 1,104,090,025 | [C][#C][C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][=N][C][=C][C][Branch1][Ring1][S][C][=N][Ring1][Branch2] |
CCn1nnc(C)c1CN(C)CCN(C)C(=O)C1CC(C(C)(C)C)C1 | 1,482,652,864 | [C][C][N][N][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] |
CN(C(=O)CN1CCN(C(=O)NC2CCN([C@@H]3CCC[C@@H]3O)CC2)CC1)C1CCCCC1 | 426,568,240 | [C][N][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][C][C][Ring1][N][C][C][Ring2][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] |
CCN(CC)C[C@@]1(C)CNCC1(F)F | 2,242,460,282 | [C][C][N][Branch1][Ring1][C][C][C][C@@][Branch1][C][C][C][N][C][C][Ring1][=Branch1][Branch1][C][F][F] |
COCCNC(=O)[C@H]1CC[C@@H](C)N(c2nnc(C3CCC3)n2Cc2ccccc2F)C1 | 1,730,807,563 | [C][O][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Branch2] |
CO[C@H]1CCC[C@@H](C(=O)N2CCN(S(=O)(=O)F)CC2)C1 | 1,974,001,547 | [C][O][C@H1][C][C][C][C@@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][F][C][C][Ring1][#Branch2][C][Ring2][Ring1][C] |
Cn1cnnc1CN1CC[C@](O)(CNC(=O)[C@@H]2CC23CC3)C1 | 1,402,293,533 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C][C@][Branch1][C][O][Branch1][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][Ring1][#C] |
Cc1nc(CCC(=O)O[C@H](C)C(=O)Nc2cccc(C(F)(F)F)c2)oc1-c1ccccc1 | 730,336,591 | [C][C][N][=C][Branch2][Ring2][Ring1][C][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][C][=Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C#CCN1CCC[C@@H](N(C)C(=O)[C@@H]2CCCc3nc[nH]c32)CC1 | 948,767,438 | [C][#C][C][N][C][C][C][C@@H1][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C][N][=C][NH1][C][=Ring1][Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring2] |
C=CCCN1CCCO[C@H](CNC(=O)c2ccc(F)cn2)C1 | 1,073,580,862 | [C][=C][C][C][N][C][C][C][O][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][Ring2][Ring1][C] |
CC1(C(=O)CNC(=O)c2c(C(F)F)nc3cnccn23)CCCC1 | 913,164,151 | [C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][=C][C][=N][C][=C][N][Ring1][N][Ring1][=Branch1][C][C][C][C][Ring2][Ring1][#Branch1] |
CCOC(OCC)[C@H]1CCC(=O)C(C)(C)C1=O | 1,949,780,577 | [C][C][O][C][Branch1][Ring2][O][C][C][C@H1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O] |
C[C@@H](CNC(=O)N[C@H](CC(=O)O)C1CCC1)COCc1ccccc1 | 2,028,351,008 | [C][C@@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][C][C][C][Ring1][Ring2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1c(C)c(=N[C@@H]2CS[C@H](C)C2)[nH][nH]c1=N | 2,210,598,349 | [C][C][=C][Branch1][C][C][C][=Branch1][N][=N][C@@H1][C][S][C@H1][Branch1][C][C][C][Ring1][=Branch1][NH1][NH1][C][Ring1][=C][=N] |
CNC[C@H]1CCCN1[S@@](=O)C1CCCC1 | 395,048,747 | [C][N][C][C@H1][C][C][C][N][Ring1][Branch1][S@@][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1] |
C[C@H](NC(=O)c1ccc(-c2ccccc2)n1C)c1nnc2n1CCC2 | 742,052,692 | [C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1] |
C[C@@H](C(=O)N(CCO)CCN=c1cc[nH]c(C#N)n1)c1cccs1 | 1,111,561,232 | [C][C@@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][N][=C][C][=C][NH1][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1] |
CC(C)(CN1CC[C@H]2COC[C@H]21)[C@@H](N)C1CC1 | 2,021,412,795 | [C][C][Branch1][C][C][Branch1][=C][C][N][C][C][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][Branch2][C@@H1][Branch1][C][N][C][C][C][Ring1][Ring1] |
CNCCC(=O)N[C@H]1CCC12CC(F)(F)C2 | 2,212,385,550 | [C][N][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][Ring1][Ring2][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1] |
N#Cc1ccc(N2CCN(CCNC(=O)C3[C@@H]4CCC[C@@H]34)CC2)nn1 | 1,096,275,893 | [N][#C][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1][C][C][Ring1][P][N][=N][Ring2][Ring1][#Branch1] |
CC(C)S(=O)(=O)N1CCC(NC(=O)NCCS(=O)(=O)c2ccc(F)cc2)CC1 | 444,125,821 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] |
O=C(CCc1cscn1)N[C@H]1C[C@H](CNCc2cccc(F)c2)C1 | 1,382,006,614 | [O][=C][Branch1][#Branch2][C][C][C][=C][S][C][=N][Ring1][Branch1][N][C@H1][C][C@H1][Branch1][#C][C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C] |
C=C(C)CCC(=O)N1CC[C@H](CNCc2cn(C)nn2)[C@@H](C)C1 | 1,184,499,299 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][C][N][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring1][S] |
CC(C)[C@@H](CNC(=O)c1c[nH]cc1C1CC1)N[C@H](C)c1ncccn1 | 1,438,830,983 | [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Ring1][N][C@H1][Branch1][C][C][C][=N][C][=C][C][=N][Ring1][=Branch1] |
CCC[C@@H](O)COc1ccc(CN)c(OC)c1 | 2,248,019,790 | [C][C][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][Ring1][C][N][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] |
CCN(CCNC(=O)[C@H]1C[C@]12CCOC2)Cc1ccc(C)c(C)c1 | 1,366,636,469 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C@][Ring1][Ring1][C][C][O][C][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] |
C[C@@H](CO[C@H]1CCOC1)NC(=O)[C@H]1CC[C@H](C(=O)N[C@H](C)CO[C@@H]2CCOC2)CC1 | 538,697,794 | [C][C@@H1][Branch1][#Branch2][C][O][C@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][O][C@@H1][C][C][O][C][Ring1][Branch1][C][C][Ring2][Ring1][C] |
Cc1c([C@](C)(O)c2ccc(O)cc2)cnn1C | 1,941,664,304 | [C][C][=C][Branch2][Ring1][Ring1][C@][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=N][N][Ring1][#C][C] |
CN(C)C[C@@H]1CCCCN1C[C@@H]1CC[C@@H]1CO | 2,026,658,792 | [C][N][Branch1][C][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][O] |