smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C[C@@H](Nc1ccccn1)C(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3cccnc3S)[C@H]2C1 | 1,783,547,418 | [C][C@@H1][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C@H1][Ring1][S][C][Ring2][Ring1][Ring2] |
CC(C)=C(F)CNC(=O)CC[C@H]1CCCN1 | 1,991,598,511 | [C][C][Branch1][C][C][=C][Branch1][C][F][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C][C][N][Ring1][Branch1] |
Cc1ccc(C)c(CC(=O)NCCN(C)c2nccnc2C#N)c1 | 1,100,299,493 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][#Branch1] |
C[C@@H](CN)CCN1CCN(C2CCCC2)CC1 | 159,015,752 | [C][C@@H1][Branch1][Ring1][C][N][C][C][N][C][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][O] |
CO[C@@H]1CN(C(=O)[C@@H](CCS(C)(=O)=O)Cc2cccc(Br)c2)C[C@H]1OC | 489,182,804 | [C][O][C@@H1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C@@H1][Branch1][O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C@H1][Ring2][Ring1][=Branch1][O][C] |
Cc1ccc([C@@H]2C[C@H]2C(=O)N2CCOc3cc(N(C)C)ccc32)cc1C | 1,532,657,333 | [C][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Ring1][=Branch2][Ring1][=N][C][=C][Ring2][Ring1][Branch2][C] |
CC(C)(C)OC(=O)NC1CC(CNC(=O)c2cnccc2Cl)C1 | 1,977,598,821 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][#C] |
CN(C)CCNCc1ccc2c(c1)CCC2 | 57,499,655 | [C][N][Branch1][C][C][C][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
C#CCN1CCC([C@@H](C)NC(=O)c2occ3c2CCOC3)CC1 | 997,243,338 | [C][#C][C][N][C][C][C][Branch2][Ring1][#Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][O][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
CCCCCN1CC[C@@H](CNC(=O)c2ccc(-c3cnn(C)c3)o2)C1 | 1,691,166,358 | [C][C][C][C][C][N][C][C][C@@H1][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][O][Ring1][O][C][Ring2][Ring1][Ring2] |
CC1CCC(CNC(=O)OC(C)(C)C)(C(=O)CC[C@@H]2C[C@@H]2C)CC1 | 2,215,323,459 | [C][C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=N][C][=Branch1][C][=O][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][Ring2][Ring1][#Branch1] |
C[C@H](C#N)c1cccc(C(=O)N2CC[C@H]3[C@@H]2CCN3C(=O)[C@@H](NC(=O)c2ccccc2)[C@@H](C)O)c1 | 1,847,437,221 | [C][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][=C][Ring2][Ring1][#C] |
CC(C)[C@H](CCN(C)C(=O)[C@H]1CC12CCC2)NC(=O)c1cscn1 | 1,424,390,654 | [C][C][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] |
Cc1ncnc(C[C@H]2CN(C(=O)OC(C)(C)C)CCCC2=O)c1C | 2,025,891,438 | [C][C][=N][C][=N][C][Branch2][Ring1][O][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1][C] |
C[C@H]1OC2(C)CC1(NC(=O)NC1CC1)C2 | 1,935,012,588 | [C][C@H1][O][C][Branch1][C][C][C][C][Ring1][=Branch1][Branch1][N][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][Ring1][N] |
COCCCN1CC[C@@H]2[C@@H]1CCCN2C(=O)Cc1cc(C)ccc1C | 1,672,529,012 | [C][O][C][C][C][N][C][C][C@@H1][C@@H1][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C] |
CC[C@H](C)c1nnc(N(C)C2CCCCC2)n1C[C@@H]1COCCO1 | 1,454,785,019 | [C][C][C@H1][Branch1][C][C][C][=N][N][=C][Branch1][=N][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=N][C][C@@H1][C][O][C][C][O][Ring1][=Branch1] |
CCN1CCCC[C@@H]1C(=O)NC1CCN(CC#CCOC)CC1 | 1,230,360,171 | [C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch1][C][C][#C][C][O][C][C][C][Ring1][N] |
Cc1ccc(C(=O)CCC(=O)OC[C@@H]2CC(=O)N(C3CC3)C2)cc1 | 86,057,581 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C@@H1][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch1] |
CC(C)(C)OC(=O)N1CC2(C[C@H](NC(=O)CCCc3nc(-c4cccs4)no3)CO2)C1 | 1,641,248,544 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch2][Ring2][Ring1][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][C][O][Ring2][Ring1][Branch1][C][Ring2][Ring1][Branch2] |
CCOCCC(=O)N1CCC[C@H]2CN(C(=O)C(CC)CC)CC[C@H]21 | 1,284,073,404 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][C][C@H1][Ring1][=N][Ring1][P] |
CC[C@H](N[C@H]1COC2(CCOCC2)C1)[C@@H](C)N | 2,009,151,494 | [C][C][C@H1][Branch2][Ring1][C][N][C@H1][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C@@H1][Branch1][C][C][N] |
Cc1cnc([C@@H](O)C[C@@H]2CNCC2(C)C)n1C | 2,301,647,374 | [C][C][=C][N][=C][Branch1][P][C@@H1][Branch1][C][O][C][C@@H1][C][N][C][C][Ring1][Branch1][Branch1][C][C][C][N][Ring1][#C][C] |
CCC(=O)COC(=O)[C@]1(C)C[C@H]2CC[C@H]1O2 | 791,544,160 | [C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@H1][C][C][C@H1][Ring1][#Branch1][O][Ring1][Branch1] |
CCCNCC[C@@H]1CCCN(C(=O)c2ccn3c(C)cnc3c2)C1 | 1,267,885,686 | [C][C][C][N][C][C][C@@H1][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][N][C][Branch1][C][C][=C][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][Ring2][Ring1][C] |
Cn1nnc(C(=O)N2CC[C@H](NCCO[C@H]3CC3(F)F)C2)n1 | 1,317,304,476 | [C][N][N][=N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=C][N][C][C][O][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][Ring1][=C][=N][Ring2][Ring1][Branch1] |
CC(C)(C)OC(=O)N1C[C@@H](CNCCC2CC(O)C2)C2(CCC2)C1 | 2,019,929,743 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=C][C][N][C][C][C][C][C][Branch1][C][O][C][Ring1][Branch1][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][P] |
O=C(c1cc(Br)c[nH]1)N1CC[C@@](O)(CO)[C@H](O)C1 | 2,218,689,447 | [O][=C][Branch1][O][C][=C][C][Branch1][C][Br][=C][NH1][Ring1][=Branch1][N][C][C][C@@][Branch1][C][O][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][Ring1][#Branch2] |
CCN(CC(C)C)C(=O)[C@@H]1C[C@@H]2OCC[C@H]2N1 | 1,940,218,319 | [C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][N][Ring1][Branch2] |
CN(C[C@H](O)[C@@H](N)CC1(C(F)(F)F)CCC1)C(=O)OC(C)(C)C | 2,244,719,131 | [C][N][Branch2][Ring1][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Cc1cc(CNC2C[C@@H]3[C@@H](C2)C3(F)F)n[nH]1 | 1,261,600,553 | [C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][C][C@@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F][=N][NH1][Ring1][#C] |
Cc1noc(C)c1CO[C@H]1CCN(C(=O)C=C2CCSCC2)C1 | 762,544,351 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][C][S][C][C][Ring1][=Branch1][C][Ring1][=C] |
CC1(C)CC(CO)(CN2C[C@@H]3CC[C@@]3(NC(=O)OC(C)(C)C)C2)C1 | 1,999,396,613 | [C][C][Branch1][C][C][C][C][Branch1][Ring1][C][O][Branch2][Ring1][=N][C][N][C][C@@H1][C][C][C@@][Ring1][Ring2][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][Ring2][Ring1][#Branch1] |
CC/C=C(/C)C(=O)N[C@@H](C)C1CN(C(=O)c2ccc(OC)cc2C)C1 | 1,734,872,477 | [C][C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][#C] |
COC(=O)C[C@@H]1CN(S(=O)(=O)C[C@H]2CC[C@@H]2O)CCO1 | 2,178,200,329 | [C][O][C][=Branch1][C][=O][C][C@@H1][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C@@H1][Ring1][Ring2][O][C][C][O][Ring1][#C] |
C=C/C=C/CC(=O)NCC(=O)NCc1ccco1 | 1,630,372,952 | [C][=C][/C][=C][/C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] |
CNc1nc2ccccc2n1CCC(=O)O | 75,416,136 | [C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O] |
N#Cc1cnc(NC2CC(CNC(=O)[C@H]3CC[C@@H](C(N)=O)C3)C2)cn1 | 1,052,085,553 | [N][#C][C][=C][N][=C][Branch2][Ring1][#C][N][C][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][C][Ring1][S][C][=N][Ring2][Ring1][#Branch1] |
O=C(NC[C@H]1CC[C@@H](NCC[C@H]2CCCO2)C1)C1(CCF)CC1 | 1,417,809,046 | [O][=C][Branch2][Ring1][=Branch1][N][C][C@H1][C][C][C@@H1][Branch1][O][N][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1] |
C[C@@H](CC(=O)N(C)C1CN(CC2CCOCC2)C1)c1ccccc1 | 1,407,079,459 | [C][C@@H1][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCC[C@@H](O)[C@H](NC)c1cn(C)nc1C | 1,929,369,459 | [C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C] |
CC[C@H]1CN(C(=O)C(C)(C)N2CCCC2)CC[C@H]1NCC#N | 1,037,908,566 | [C][C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][C][C][C][Ring1][Branch1][C][C][C@H1][Ring1][S][N][C][C][#N] |
COCC(C)(C)[C@@H](O)[C@H]1C[C@H](OC)[C@H](OC)C1 | 2,014,006,500 | [C][O][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][C][C@H1][Branch1][Ring1][O][C][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2] |
COCCn1c(Cc2ccccc2C)nnc1N1CCC(F)(F)C1 | 802,502,338 | [C][O][C][C][N][C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Ring1][=N][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
C[C@H](N)[C@H](c1cc(Br)cs1)N(C)C[C@H](O)C1CC1 | 708,524,431 | [C][C@H1][Branch1][C][N][C@H1][Branch1][O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][N][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1] |
CC(C)(C)n1cc(COC[C@H]2C[C@@H](N)C2)cn1 | 713,827,561 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=C][Branch1][=N][C][O][C][C@H1][C][C@@H1][Branch1][C][N][C][Ring1][Branch1][C][=N][Ring1][=N] |
CC(C)OCc1cccc(NC(=O)Cc2csc(-c3ccc(C(F)(F)F)cc3)n2)c1 | 620,178,112 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][#C][=C][Ring2][Ring1][=Branch2] |
CC[C@@H](O)[C@H](C)C(=O)NCc1cnoc1C | 1,639,439,465 | [C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=N][O][C][=Ring1][Branch1][C] |
Cc1ccc(C(=O)NCCc2ccc(OC(C)C)cc2)cc1NC(=O)c1ccccc1F | 32,243,759 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
C[C@H](CO)C(=O)N(C)CC1CC(=C2CC2)C1 | 2,242,689,511 | [C][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][=Branch1][=Branch1][=C][C][C][Ring1][Ring1][C][Ring1][#Branch1] |
C=CCN1CC[C@H](NC(=O)c2cnc(OCC)cn2)[C@H](C)C1 | 946,180,210 | [C][=C][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Ring2][O][C][C][C][=N][Ring1][=Branch2][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CC(C)(C)C(=O)NC[C@@H]1CCCN(c2nnc(-c3ccc[nH]3)n2Cc2nccs2)C1 | 1,750,110,266 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][Ring1][#Branch2][C][C][=N][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][=Branch1] |
C/N=C(/NCc1cn2ccc(C)cc2n1)N[C@@H]1C[C@H]2CC[C@H]1O2 | 261,795,114 | [C][/N][=C][Branch2][Ring1][Ring1][/N][C][C][=C][N][C][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
CC(=O)N1CCC[C@@H]1C(=O)Nc1ccc(CC(=O)N2CCN(c3ncccn3)CC2)cc1 | 615,784,140 | [C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] |
CCCCN(Cc1ccccc1)[C@@H]1CCCCN(C(=O)COC)C1=O | 1,856,564,574 | [C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][C][C][Ring1][N][=O] |
CN[C@@H](c1cnccn1)C(F)(F)[C@H](NC(=O)OC(C)(C)C)C1CC1 | 1,940,858,474 | [C][N][C@@H1][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
CC[C@H](C)CNC[C@H](C)N(C)C(=O)c1c[nH]nc1-c1ccccn1 | 1,374,233,400 | [C][C][C@H1][Branch1][C][C][C][N][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] |
CCn1cnnc1[C@@H](O)[C@H]1CO[C@]2(C)C[C@H]1C2 | 2,300,486,836 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C@@H1][Branch1][C][O][C@H1][C][O][C@][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
CC(C)N1CCC[C@H]1C(=O)N1CCC([C@H]2CCCCN2C(=O)c2cnc(O)nc2O)CC1 | 1,827,593,389 | [C][C][Branch1][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch2][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][O][N][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][=Branch1] |
Cc1cc(NN)nc(N[C@]2(C)CCCOC2)c1 | 2,003,080,380 | [C][C][=C][C][Branch1][Ring1][N][N][=N][C][Branch1][=N][N][C@][Branch1][C][C][C][C][C][O][C][Ring1][#Branch1][=C][Ring1][S] |
Cc1c(F)ncnc1N1CCC12CC(CN)C2 | 2,011,114,745 | [C][C][=C][Branch1][C][F][N][=C][N][=C][Ring1][#Branch1][N][C][C][C][Ring1][Ring2][C][C][Branch1][Ring1][C][N][C][Ring1][=Branch1] |
C#CCCN1CCCC[C@@H](NC(=O)c2cc(C)nnc2C)C1 | 1,034,226,727 | [C][#C][C][C][N][C][C][C][C][C@@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][N][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] |
COCCN(C)C[C@H](C)NC(=O)[C@@H]1CC(=O)N(c2cn[nH]c2)C1 | 1,420,576,484 | [C][O][C][C][N][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][Ring1][O] |
C[C@H]1CCN([C@@H]2CCC[C@H](S(C)(=O)=O)C2)C1 | 1,990,797,309 | [C][C@H1][C][C][N][Branch2][Ring1][Ring1][C@@H1][C][C][C][C@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][Ring1][#C] |
CCCN1CCC[C@@](N)(C2=CCCO2)C1 | 1,958,196,830 | [C][C][C][N][C][C][C][C@@][Branch1][C][N][Branch1][Branch2][C][=C][C][C][O][Ring1][Branch1][C][Ring1][N] |
COc1ccc(NC(=O)c2cc(S(=O)(=O)NC(C)(C)C)ccc2Cl)cc1CO | 763,032,327 | [C][O][C][=C][C][=C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][=C][Cl][C][=C][Ring2][Ring1][Branch2][C][O] |
CNC(=O)Nc1ccc(N[C@@H]2CCN[C@@H]2C)cc1 | 2,035,989,928 | [C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][N][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C][C][=C][Ring1][=N] |
O[C@H](CC1CC2(CC2)C1)CN1CCCNCC1 | 1,948,659,922 | [O][C@H1][Branch1][=C][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch1][C][N][C][C][C][N][C][C][Ring1][#Branch1] |
CN(C)c1ccc(C(=O)OCc2cc(-c3cnn(C)c3)no2)cc1F | 769,094,148 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][C][Branch1][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][=N][O][Ring1][O][C][=C][Ring2][Ring1][Branch1][F] |
CCOC[C@H](O)CNS(=O)(=O)c1ccc(F)c(CO)c1 | 2,157,800,558 | [C][C][O][C][C@H1][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2] |
CCOc1cccc(=NC[C@H]2CN[C@@H](C)C2)[nH]1 | 1,997,810,923 | [C][C][O][C][=C][C][=C][C][=Branch1][=N][=N][C][C@H1][C][N][C@@H1][Branch1][C][C][C][Ring1][=Branch1][NH1][Ring1][=C] |
COCCONCc1cccc(COC)c1 | 134,314,203 | [C][O][C][C][O][N][C][C][=C][C][=C][C][Branch1][Ring2][C][O][C][=C][Ring1][=Branch2] |
CN1CCC(CNC(=O)OC(C)(C)C)(NC[C@@H]2CC23CCC3)CC1 | 2,302,593,213 | [C][N][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=N][N][C][C@@H1][C][C][Ring1][Ring1][C][C][C][Ring1][Ring2][C][C][Ring2][Ring1][#Branch1] |
C[C@@]1(CS(=O)(=O)NCCCC2CCOCC2)CC1(Cl)Cl | 867,320,284 | [C][C@@][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][P][Branch1][C][Cl][Cl] |
Cc1cocc1[C@@H](N)[C@]1(O)CN(C(=O)OC(C)(C)C)CC2(CC2)C1 | 1,949,167,737 | [C][C][=C][O][C][=C][Ring1][Branch1][C@@H1][Branch1][C][N][C@][Branch1][C][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][S] |
C[C@H]1CCc2nc(C(=O)N[C@H](CNCCCF)C(C)(C)C)cn2C1 | 1,278,972,261 | [C][C@H1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][#Branch1][C][N][C][C][C][F][C][Branch1][C][C][Branch1][C][C][C][=C][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
C[C@@](CN)(C1CC=CC1)N1[C@H]2COC[C@H]1C2 | 1,992,350,710 | [C][C@@][Branch1][Ring1][C][N][Branch1][Branch2][C][C][C][=C][C][Ring1][Branch1][N][C@H1][C][O][C][C@H1][Ring1][=Branch1][C][Ring1][=Branch1] |
C1COCC[C@@H](NC[C@@H]2CNCC23CCC3)C1 | 2,019,929,223 | [C][C][O][C][C][C@@H1][Branch1][#C][N][C][C@@H1][C][N][C][C][Ring1][Branch1][C][C][C][Ring1][Ring2][C][Ring1][P] |
Cc1oc2ccccc2c1C(=O)N1CCN(C2CCOCC2)CC1 | 185,761,609 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][N] |
C[C@@H](CNCc1ccc(F)cc1Cl)CNC(=O)c1cnco1 | 1,421,720,870 | [C][C@@H1][Branch1][S][C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][C][N][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1] |
Cc1c(N)ccc(=O)n1CCCn1ccnc1 | 310,352,583 | [C][C][=C][Branch1][C][N][C][=C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][N][C][=C][N][=C][Ring1][Branch1] |
OC1(c2cn(C[C@H]3C[C@@H]4CC[C@H]3C4)nn2)CC1 | 2,298,400,006 | [O][C][Branch2][Ring1][=Branch1][C][=C][N][Branch1][=N][C][C@H1][C][C@@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][N][=N][Ring1][=N][C][C][Ring1][S] |
Cc1ccc(CN2C[C@H](NC(=O)CC3(O)CCC3)C(C)(C)C2)cc1F | 1,410,021,768 | [C][C][=C][C][=C][Branch2][Ring1][S][C][N][C][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][C][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1][F] |
COC1CC(CCOCC[C@H](C)N)C1 | 1,886,971,741 | [C][O][C][C][C][Branch1][O][C][C][O][C][C][C@H1][Branch1][C][C][N][C][Ring1][N] |
CC[C@@H](OC)C(=O)NCCCN(CC)C(=O)c1ccc(F)c(C)c1 | 1,294,405,799 | [C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] |
CCc1ccnc(C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)CCc4cnn(C)c4)[C@H]3C2)c1 | 1,787,011,677 | [C][C][C][=C][C][=N][C][Branch2][Ring2][Branch2][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C@H1][Ring1][P][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=N] |
CC(C)[C@@H](N)[C@@H](CO)N1CCCC2(CC1)CC2 | 702,479,552 | [C][C][Branch1][C][C][C@@H1][Branch1][C][N][C@@H1][Branch1][Ring1][C][O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][#Branch1][C][C][Ring1][Branch1] |
Cc1cc(=NC[C@H]2CCN[C@@H](C)C2)c(C)c[nH]1 | 2,004,848,799 | [C][C][=C][C][=Branch1][=C][=N][C][C@H1][C][C][N][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][NH1][Ring1][S] |
Cc1ccc(C)c([C@H](C)NC[C@@H](NC(=O)c2cnccn2)C2CC2)c1 | 1,483,544,503 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][N][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch2] |
C[C@H](C(=O)N(CCO)Cc1cnn(Cc2ccccc2)c1)N(C(=O)OC(C)(C)C)C1CC1 | 1,137,618,388 | [C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
OCc1ccc(CN2CCc3sc(Br)cc3C2)[nH]1 | 2,086,911,107 | [O][C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][C][C][S][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C][Ring1][#Branch2][NH1][Ring1][S] |
Cc1cc2c(N3CCC[C@@H]3C(=O)N3CCN(C(=O)[C@H]4CCCN4C)CC3)ncnc2s1 | 433,015,913 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][=C][N][=C][N][=C][Ring2][Ring1][O][S][Ring2][Ring1][=C] |
CC1(C)[C@@H](OCc2ncco2)[C@@H]2CCN[C@H]21 | 2,245,255,025 | [C][C][Branch1][C][C][C@@H1][Branch1][#Branch2][O][C][C][=N][C][=C][O][Ring1][Branch1][C@@H1][C][C][N][C@H1][Ring1][Branch1][Ring1][#C] |
Cc1ccc(Br)c(N2CCC[C@H](C(=N)NO)CC2)n1 | 2,090,615,449 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][C][N][C][C][C][C@H1][Branch1][#Branch1][C][=Branch1][C][=N][N][O][C][C][Ring1][O][=N][Ring2][Ring1][C] |
CC1(C)CCC[C@H]1C(=O)N[C@H]1C[C@H](CNC(=O)/C=C\c2ccc[nH]2)C1 | 1,679,121,441 | [C][C][Branch1][C][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C@H1][Branch1][S][C][N][C][=Branch1][C][=O][/C][=C][\C][=C][C][=C][NH1][Ring1][Branch1][C][Ring1][#C] |
COC(=O)[C@H]1C[C@H](Cc2ccccc2OC)CN1 | 258,180,795 | [C][O][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Ring1][=C] |
NCc1cnc([C@@H]2CCC(F)(F)C2)nc1N | 300,846,667 | [N][C][C][=C][N][=C][Branch1][=C][C@@H1][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1][N][=C][Ring1][=N][N] |
CCOC(=O)C1(CC(=O)OC[C@@H]2C[C@H]2C(C)(C)C)CCOCC1 | 1,773,147,548 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C@@H1][C][C@H1][Ring1][Ring1][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][C][Ring2][Ring1][C] |
C1CC([C@@H]2CCN(c3nnnn3CC3(CC4CC4)CC3)C2)CCO1 | 1,772,532,998 | [C][C][C][Branch2][Ring1][P][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch1][C][Ring2][Ring1][C][C][C][O][Ring2][Ring1][Branch2] |
Cc1cccc(-c2nnc(N3CC[C@@H](C)[C@@H](O)C3)n2Cc2ccc(OC(C)(C)C)nc2)n1 | 1,693,201,958 | [C][C][=C][C][=C][C][Branch2][Ring2][N][C][=N][N][=C][Branch1][#C][N][C][C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C][Ring1][Branch2][N][Ring1][=N][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][O][=N][Ring2][Ring1][#C] |