smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CS(=O)(=O)c1ccc2c(c1)N(Cc1cc(Cl)ns1)CC2 | 2,361,773,270 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][N][C][C][=C][C][Branch1][C][Cl][=N][S][Ring1][=Branch1][C][C][Ring1][=N] |
CCC[C@@H]1CCCN1Cc1cn(C)nn1 | 1,560,201,572 | [C][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] |
CC(C)(C)OC(=O)N1CCC(=O)[C@H](OC(=O)c2cnc(Br)c(Cl)c2)C1 | 792,604,407 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][Br][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring2][Ring1][C] |
CC[C@H](NC(=O)[C@@H]1CCc2c(ncn2C)C1)c1ccc(OC)cc1 | 1,850,626,435 | [C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] |
CCOc1ccc(C(=O)N[C@H]2C[C@@H](NC(=O)[C@@H](F)CC)C2)cc1C | 1,494,245,078 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] |
CC(C)[C@H]1CCN(c2nnc(CC3CC3)n2Cc2ccccc2S(=O)(=O)N(C)C)C1 | 1,541,392,298 | [C][C][Branch1][C][C][C@H1][C][C][N][Branch2][Ring2][Branch1][C][=N][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][N][Ring1][=Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring2][Ring1][O] |
Cc1c(CN(C)C[C@@H]2C=C[C@H](N)C2)cnn1C | 1,947,409,781 | [C][C][=C][Branch1][P][C][N][Branch1][C][C][C][C@@H1][C][=C][C@H1][Branch1][C][N][C][Ring1][=Branch1][C][=N][N][Ring1][#C][C] |
COC(=O)[C@H](C)NC[C@@H]1C[C@H]2CCCC[C@H]2O1 | 379,168,674 | [C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@@H1][C][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][O][Ring1][=Branch2] |
C#CCN(C(=O)c1ncc[nH]1)C1CCN([C@@H](C)c2nnnn2C)CC1 | 1,754,637,437 | [C][#C][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][C][C][N][Branch1][=N][C@@H1][Branch1][C][C][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][=C] |
CCc1nccnc1[C@@H](CC(C)(C)OC)NN | 2,215,447,640 | [C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][O][C][C][Branch1][C][C][Branch1][C][C][O][C][N][N] |
C[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H](C(=O)c2csc(Cl)c2)C1 | 1,933,557,768 | [C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch1] |
Nc1ccc2c(c1)CCC[C@@H]2NC(=O)N[C@@H](CO)CC1CCCC1 | 418,561,104 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][Branch1] |
Cn1cncc1-c1cnccc1C(=O)O | 697,925,844 | [C][N][C][=N][C][=C][Ring1][Branch1][C][=C][N][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O] |
CCCN[C@@H](Cc1ccc(Br)cc1F)[C@H](C)CCC | 161,897,609 | [C][C][C][N][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C@H1][Branch1][C][C][C][C][C] |
CCN(CCCNC(=O)c1nc(C)oc1C)C(=O)c1cccc(F)c1 | 1,687,764,196 | [C][C][N][Branch2][Ring1][Ring2][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
CC(C)(C)OC(=O)Nc1ncc(Br)cc1[C@@H](O)C#N | 1,951,703,743 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][#N] |
Cn1cc(CCCNC2(CCF)CC2)cn1 | 1,990,561,358 | [C][N][C][=C][Branch1][#C][C][C][C][N][C][Branch1][Ring2][C][C][F][C][C][Ring1][=Branch1][C][=N][Ring1][#C] |
C[C@H](OC(C)(C)C)[C@H](N)C(=O)N[C@@H]1C[C@H]1C | 1,938,599,588 | [C][C@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][Ring1][Ring1][C] |
N#Cc1cnc(N2CC[C@@]3(CCN(C(=O)[C@@H]4CC45CC5)C3)C2)cn1 | 1,064,647,839 | [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][C@@H1][C][C][Ring1][Ring1][C][C][Ring1][Ring1][C][Ring1][N][C][Ring1][S][C][=N][Ring2][Ring1][=Branch1] |
C=CCCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)O)n(C)c1 | 398,123,590 | [C][=C][C][C][C][C@@H1][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch1][C][C][C][=Ring1][=Branch2] |
CO[C@H]1CC[C@@H](c2nc3ccc(=N)[nH]c3[nH]2)C1 | 2,006,318,107 | [C][O][C@H1][C][C][C@@H1][Branch1][P][C][=N][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][NH1][Ring1][#Branch2][C][Ring1][#C] |
CC(C)(C)OC(=O)NC[C@](C)(Nc1cccc2nncn12)C1CC1 | 1,998,940,278 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][Branch1][#C][N][C][=C][C][=C][C][=N][N][=C][N][Ring1][=Branch2][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CCc1cnc(CC2(O)CC(N)C2)s1 | 1,890,451,985 | [C][C][C][=C][N][=C][Branch1][=C][C][C][Branch1][C][O][C][C][Branch1][C][N][C][Ring1][=Branch1][S][Ring1][N] |
COCC[C@@H](C)CNCCN1CCCCC1 | 386,340,976 | [C][O][C][C][C@@H1][Branch1][C][C][C][N][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
CCCC(=O)N[C@@H](CCN(C)C(=O)c1cn2c(n1)CCCC2)C(C)C | 1,381,026,123 | [C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#Branch2][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][C] |
C[C@@](N)(CO)CCCN1CCCCC12CCC2 | 2,011,871,882 | [C][C@@][Branch1][C][N][Branch1][Ring1][C][O][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
Cc1nnc(N2CCN(C(=O)CN3CCCC3)CC2)n1C[C@@H](C)N(C)c1ccccc1 | 1,726,401,594 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=C][N][Ring2][Ring1][Ring1][C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CO[C@H]1CCN(CCC(C)(C)CCO)[C@@H]1C | 1,995,513,042 | [C][O][C@H1][C][C][N][Branch1][=N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][O][C@@H1][Ring1][=N][C] |
C[C@H](C1CNC1)N(C)[C@@H]1CCC[C@H]2CCO[C@@H]21 | 2,307,129,023 | [C][C@H1][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][N][Branch1][C][C][C@@H1][C][C][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][=Branch2] |
CC(C)(CNc1ccc(S(N)(=O)=O)cn1)NS(C)(=O)=O | 1,969,529,120 | [C][C][Branch1][C][C][Branch2][Ring1][Branch1][C][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=N][Ring1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O] |
CO[C@@H]1CCCN(C[C@@]2(C)CNC[C@@H]2C)C1 | 702,450,077 | [C][O][C@@H1][C][C][C][N][Branch1][=N][C][C@@][Branch1][C][C][C][N][C][C@@H1][Ring1][=Branch1][C][C][Ring1][=C] |
O=C(c1ccc(F)cc1F)C1(O)CSC1 | 1,929,180,823 | [O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][O][C][S][C][Ring1][Branch1] |
COC(=O)c1ccc(C)nc1OCC=CCN | 2,013,403,188 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][O][C][C][=C][C][N] |
CNC[C@H]1CN(C(=O)c2cccc(F)c2Br)CC12CC2 | 2,366,018,386 | [C][N][C][C@H1][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][Br][C][C][Ring1][#C][C][C][Ring1][Ring1] |
C#C[C@H](NC(=O)C1CCN(C(=O)[C@@H](C)CSC)CC1)C(C)C | 491,101,998 | [C][#C][C@H1][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][S][C][C][C][Ring1][=N][C][Branch1][C][C][C] |
O=C1CC[C@H](c2nnc(N(Cc3c(F)cccc3F)C3CC3)n2CCCOC(F)F)N1 | 1,303,097,999 | [O][=C][C][C][C@H1][Branch2][Ring2][#Branch2][C][=N][N][=C][Branch2][Ring1][=Branch1][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][Ring1][Ring1][N][Ring2][Ring1][C][C][C][C][O][C][Branch1][C][F][F][N][Ring2][Ring1][=C] |
COc1ccc(N2CCN(CC(=O)Nc3ccc(Br)cc3)C2=O)cc1OC | 49,387,303 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1][O][C] |
CN(CCC(=O)O)c1ncnc2cscc12 | 1,991,034,775 | [C][N][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=N][C][=N][C][=C][S][C][=C][Ring1][=Branch2][Ring1][Branch1] |
CC(C)(C)CCN[C@H]1CCN(C(=O)c2ccc3nc(O)oc3c2)C1 | 1,366,104,862 | [C][C][Branch1][C][C][Branch1][C][C][C][C][N][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][O][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Ring1][P] |
CCn1c(O)nnc1NC(=O)c1cccc(Cl)c1Br | 2,267,912,139 | [C][C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Br] |
N[C@H](c1cc[nH]n1)c1nc(C2CC2)cs1 | 1,933,377,900 | [N][C@H1][Branch1][Branch2][C][C][=C][NH1][N][=Ring1][Branch1][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] |
C=C(C)CNCC1CCN(C(=O)[C@H]2CC(=O)N(CCOC)C2)CC1 | 1,205,414,004 | [C][=C][Branch1][C][C][C][N][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][Ring1][#Branch2][C][C][Ring2][Ring1][C] |
CN[C@H](Cc1ccsc1Cl)c1cccc(Br)c1 | 710,962,054 | [C][N][C@H1][Branch1][#Branch2][C][C][C][=C][S][C][=Ring1][Branch1][Cl][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] |
COC1([C@H](O)[C@@H](N)C[C@@H]2C=CCCCC2)CC1 | 1,925,809,035 | [C][O][C][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C@@H1][C][=C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] |
C=CC(C)(C)CC(=O)NCCCN(C)c1cnc(C#N)cn1 | 1,095,649,913 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=C][N][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] |
CS[C@@H]1CNC[C@H]1N1CCC(F)(F)C1 | 306,374,693 | [C][S][C@@H1][C][N][C][C@H1][Ring1][Branch1][N][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][#Branch1] |
O=C(NC[C@H](O)C1CC1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Br)s1 | 505,650,121 | [O][=C][Branch1][N][N][C][C@H1][Branch1][C][O][C][C][C][Ring1][Ring1][C@@H1][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] |
COCCCCn1c(-c2cccc(C)n2)nnc1N1CC[C@](O)(c2ccccc2F)C1 | 1,519,035,183 | [C][O][C][C][C][C][N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][C@][Branch1][C][O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=N] |
C[S@](=O)[C@@H]1CC[C@H](NC(=O)Nc2ccccc2OCC2CC2)C1 | 1,773,306,262 | [C][S@][=Branch1][C][=O][C@@H1][C][C][C@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring2] |
COC/C(C)=C/CN(C)Cc1ncc[nH]1 | 930,121,967 | [C][O][C][/C][Branch1][C][C][=C][/C][N][Branch1][C][C][C][C][=N][C][=C][NH1][Ring1][Branch1] |
Cc1nc(Cn2nnc(C(=O)OCC(=O)Nc3ncc(Cl)cc3Cl)c2C)no1 | 787,141,069 | [C][C][=N][C][Branch2][Ring2][Branch1][C][N][N][=N][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Ring2][C][=N][O][Ring2][Ring1][O] |
CC[C@@H]1CC[C@@H](C(=O)N2CC=C(CNC(=O)C3(C)CC=CC3)CC2)O1 | 1,735,530,229 | [C][C][C@@H1][C][C][C@@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][Ring1][=Branch1][C][C][Ring1][S][O][Ring2][Ring1][#Branch1] |
CCCC(=O)NC[C@@H](CC(C)C)NC(=O)c1cc2n(c1)CCCC2 | 1,431,095,496 | [C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1] |
CC1(CNC(=O)[C@@H]2CCc3cccnc32)COC1 | 644,860,080 | [C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2][C][O][C][Ring1][P] |
CCc1nocc1CN(C)C[C@@H]1CCCCN1C(=O)CCCF | 1,489,328,072 | [C][C][C][=N][O][C][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][F] |
Cc1nc(CCN(C)[C@H]2CCO[C@@H](C)C2)n[nH]1 | 2,306,979,151 | [C][C][=N][C][Branch2][Ring1][C][C][C][N][Branch1][C][C][C@H1][C][C][O][C@@H1][Branch1][C][C][C][Ring1][#Branch1][=N][NH1][Ring1][S] |
C=CCN[C@H]1C[C@@H](CNC(=O)[C@H]2CCCN2C(=O)CCC)C1 | 1,086,277,443 | [C][=C][C][N][C@H1][C][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][C][Ring2][Ring1][C] |
CCN(C(=O)C#CC(C)(C)C)C1CN(C(=O)[C@H]2C[C@H]2C(=O)OC)C1 | 1,079,742,640 | [C][C][N][Branch1][#C][C][=Branch1][C][=O][C][#C][C][Branch1][C][C][Branch1][C][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][O][C][C][Ring1][=N] |
COC1(C(=O)CC2COCCOC2)CCCC1 | 2,014,412,867 | [C][O][C][Branch1][#C][C][=Branch1][C][=O][C][C][C][O][C][C][O][C][Ring1][#Branch1][C][C][C][C][Ring1][#C] |
COc1ccc(CN(CCO)C(=O)Nc2ccnn2[C@H]2CCS(=O)(=O)C2)c(OC)c1 | 482,778,991 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] |
C[C@H](N[C@H](C)c1ccnn1C)[C@@H]1C[C@H]2CCO[C@@H]21 | 2,047,137,728 | [C][C@H1][Branch1][=C][N][C@H1][Branch1][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C@@H1][C][C@H1][C][C][O][C@@H1][Ring1][Branch1][Ring1][#Branch1] |
CC1(O)CCN(C(=O)C(=O)NCc2cccc(OCC#N)c2)CC1 | 1,328,884,868 | [C][C][Branch1][C][O][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch1][O][C][C][#N][=C][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1] |
CO[C@H]1CC[C@@](OC[C@H]2C[C@@H]2C)(C(=O)O)C1 | 1,993,088,112 | [C][O][C@H1][C][C][C@@][Branch1][=Branch2][O][C][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=C] |
CC(C)C[C@](C)(OCC(=O)O)c1ncsn1 | 2,245,588,116 | [C][C][Branch1][C][C][C][C@][Branch1][C][C][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C][N][=C][S][N][=Ring1][Branch1] |
Cc1ccc(NNC(=O)c2sc(-c3c(C)noc3C)nc2C)cc1C(=O)O | 1,607,809,009 | [C][C][=C][C][=C][Branch2][Ring1][N][N][N][C][=Branch1][C][=O][C][S][C][Branch1][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=N][C][=Ring1][N][C][C][=C][Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CCO[C@H](C)C(=O)NCCCNCc1ccc(C#N)c(F)c1 | 1,154,940,715 | [C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][F][=C][Ring1][=Branch2] |
Nc1cccc(C(=O)N[C@@H]2C[C@@H]3OCC[C@H]32)c1 | 1,946,515,951 | [N][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1][=C][Ring1][S] |
COCC1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccnc(-n3cccn3)c2)CC1 | 1,301,287,199 | [C][O][C][C][C][C][N][Branch2][Ring2][=Branch1][C][=N][N][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][Ring1][O][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][C][Ring2][Ring1][=N] |
C[C@@H](CCCNc1ccc(C#N)nn1)NC(=O)c1cccn1C | 1,114,840,171 | [C][C@@H1][Branch1][P][C][C][C][N][C][=C][C][=C][Branch1][Ring1][C][#N][N][=N][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C] |
CC(C)c1nnc(N(C)[C@H](C)CCc2ccc(O)cc2)n1CC1(CS(C)(=O)=O)CC1 | 1,706,275,863 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C@H1][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][Ring2][Ring1][C][C][C][Branch1][#Branch2][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][Branch2] |
CC(C)[C@H](NC(N)=O)C(=O)Nc1cccc(N2CCCCCC2)c1 | 77,635,076 | [C][C][Branch1][C][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][=N] |
CCN(C)[C@@H](C)C(=O)N1C[C@@H]2COC[C@H](C1)[C@@H]2NC(=O)c1ccc(-c2ncc[nH]2)cc1 | 1,801,818,865 | [C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][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][C][=C][Branch1][Branch2][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][Ring1][O] |
CO[C@@H]1CC[C@H](CN[C@@H]2CCN(C)C[C@H]2C)C1 | 2,006,330,355 | [C][O][C@@H1][C][C][C@H1][Branch1][#C][C][N][C@@H1][C][C][N][Branch1][C][C][C][C@H1][Ring1][#Branch1][C][C][Ring1][#C] |
O=C(Cn1cncn1)NC[C@@H](CO)NC(=O)C[C@H]1CC=CCC1 | 1,488,101,974 | [O][=C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1] |
Cc1c(CNC(=O)N2CCN(C(=O)c3cc4occc4s3)CC2)n(C)c2ccccc12 | 472,237,954 | [C][C][=C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][O][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2][C][C][Ring1][S][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring2][Ring1][=C][Ring1][=Branch1] |
Cc1cc(C)cc([C@H](O)CNCc2cccc(N3CCOCC3)c2)c1 | 819,331,455 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C@H1][Branch1][C][O][C][N][C][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=C][Ring2][Ring1][Branch2] |
CCCN1CCC[C@H]1Cn1c(-c2cnccn2)nnc1N1CCC[C@H](OC(C)(C)C)C1 | 1,766,157,479 | [C][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@H1][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
CCc1cccc(C(=O)N2CC[C@@](C)(CNCc3ocnc3C)C2)n1 | 1,402,160,310 | [C][C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch1][N][C][N][C][C][O][C][=N][C][=Ring1][Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][#Branch1] |
C[C@H](CNC[C@H]1CCNC(=O)C1)C(C)(C)C | 1,969,117,542 | [C][C@H1][Branch1][#C][C][N][C][C@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CC(C)(C)OC(=O)N[C@H](C(=O)C[C@@H]1CCC=CCCC1)C1(C)CC1 | 1,999,983,699 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][=Branch1][C][=O][C][C@@H1][C][C][C][=C][C][C][C][Ring1][Branch2][C][Branch1][C][C][C][C][Ring1][Ring2] |
C[C@H]1C[C@](C(=O)O)(N2CCCC[C@@H]2CF)CN1 | 2,305,201,905 | [C][C@H1][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][Branch1][O][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][F][C][N][Ring1][S] |
COc1nccc(C(=O)N2CC[C@@H](NCCC(C)(C)C)C[C@H]2C)n1 | 1,446,441,074 | [C][O][C][=N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=N][C][=N][Ring2][Ring1][=Branch1] |
C[C@@H]1CCC[C@H](CN=c2cc[nH]c(C(=O)O)n2)C1 | 386,316,941 | [C][C@@H1][C][C][C][C@H1][Branch2][Ring1][C][C][N][=C][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][=Branch2][C][Ring1][P] |
Cn1ccc(C(=O)N[C@H]2CCN(c3nccnc3C#N)C[C@H]2O)c1 | 1,051,668,657 | [C][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C@H1][Ring1][=C][O][=C][Ring2][Ring1][#Branch1] |
CCOC(C)(C)COC[C@H](NC(C)C)C(=O)O | 1,945,387,359 | [C][C][O][C][Branch1][C][C][Branch1][C][C][C][O][C][C@H1][Branch1][#Branch1][N][C][Branch1][C][C][C][C][=Branch1][C][=O][O] |
C[C@@H]1CCC[C@](NC(=O)OC(C)(C)C)([C@H](O)CC2CC(C)(C)C2)C1 | 723,593,334 | [C][C@@H1][C][C][C][C@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
COc1cccc(C(=O)N2CCN(C(=O)Nc3ccnn3CCN(C)C)CC2)c1OC | 1,562,883,148 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][N][Branch1][C][C][C][C][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][O][O][C] |
COCc1ccccc1[C@@H]1CNCCO1 | 83,969,339 | [C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CCOc1nc(C(=O)CS(=O)(=O)N2CCOCC2)co1 | 2,172,851,293 | [C][C][O][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][O][Ring1][P] |
C[C@@H]1C[C@H](CN(C)[C@H]2CCC[C@H]2CN)CCO1 | 1,998,430,513 | [C][C@@H1][C][C@H1][Branch1][#C][C][N][Branch1][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][O][Ring1][S] |
CC(C)(C)OC(=O)N1CC=C(C[C@H](O)C[C@@]23CCCC[C@@H]2CC3)CC1 | 2,260,675,344 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Ring1][C][C@H1][Branch1][C][O][C][C@@][C][C][C][C][C@@H1][Ring1][=Branch1][C][C][Ring1][Branch2][C][C][Ring2][Ring1][C] |
CCOC(=O)CC[C@@H](C)NC(=O)N1CC[C@@H](c2ccccc2OC)C1 | 89,935,612 | [C][C][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][=N] |
CN[C@@H](C1CC(C(C)C)C1)[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 | 1,979,826,453 | [C][N][C@@H1][Branch1][=C][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch1][C@][Branch1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N] |
CCCCNCC(=O)N[C@H](C(F)F)C1CCC1 | 2,021,023,874 | [C][C][C][C][N][C][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][Branch1][C][F][F][C][C][C][C][Ring1][Ring2] |
Cc1[nH]c(=N)sc1C(=O)NC[C@]1(C)CCCN1Cc1ccccc1 | 398,011,769 | [C][C][NH1][C][=Branch1][C][=N][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1cccc(-n2nnc(C(=O)N(C)Cc3nnc4n3CCC[C@H]4C(F)(F)F)c2C)c1 | 1,645,211,680 | [C][C][=C][C][=C][C][Branch2][Ring2][O][N][N][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C] |
COC[C@@H]1CCO[C@@H]1c1nnc(N(C)Cc2ccc(C)o2)n1CCCN1CCCCC1 | 1,771,283,380 | [C][O][C][C@@H1][C][C][O][C@@H1][Ring1][Branch1][C][=N][N][=C][Branch1][S][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][N][Ring1][=C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1] |
C[C@@H](CC(C)(C)C(=N)NO)N1CC[C@@H](O)[C@H]1C | 1,914,416,067 | [C][C@@H1][Branch1][#C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=N][N][O][N][C][C][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch1][C] |
CCOC(=O)/C(C#N)=C/c1ccc(OC)c(OCCCC#N)c1 | 194,913,295 | [C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][#Branch1][O][C][C][C][C][#N][=C][Ring1][=C] |
C[C@@H]1C[C@H]1CC[C@@]1(OCCN)COCC1(F)F | 2,252,383,991 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][C@@][Branch1][Branch1][O][C][C][N][C][O][C][C][Ring1][=Branch2][Branch1][C][F][F] |