smiles
large_stringlengths 5
271
| zinc_id
int64 213
2.38B
| SELFIES
stringlengths 13
1.1k
|
|---|---|---|
C=CCN[C@@H]1CCN(C(=O)c2ccco2)C[C@H]1C | 1,035,891,724 | [C][=C][C][N][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][Ring1][=N][C] |
Cc1nn(C)c2nccc(NC[C@@H](O)COc3cccc(Cl)c3Cl)c12 | 420,586,161 | [C][C][=N][N][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Branch1][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] |
O=C(CN1C(=O)COc2ccc(Cl)cc21)N(CCCO)Cc1ccccc1 | 768,328,954 | [O][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N][N][Branch1][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1c(C(=O)N2[C@H]3CC[C@@H]2C[C@H](NC(=O)c2cc4sccc4[nH]2)C3)cccc1C(F)(F)F | 1,803,834,094 | [C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][NH1][Ring1][Branch2][C][Ring2][Ring1][C][C][=C][C][=C][Ring2][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] |
COc1ccc(C(=O)N2CC[C@H](CNC(=O)c3cc4sccc4s3)[C@H]2c2cccnc2)cc1F | 1,809,754,102 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch2][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][S][C][=C][C][=Ring1][Branch1][S][Ring1][Branch2][C@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C][F] |
CC(C)(C)C[C@H](O)[C@]1(C#N)CCCOC1 | 218,487,291 | [C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@][Branch1][Ring1][C][#N][C][C][C][O][C][Ring1][Branch2] |
C=C1CC(C)(C(=O)NC[C@H](NC(=O)c2ccc(C)cc2)C2CC2)C1 | 1,758,633,172 | [C][=C][C][C][Branch1][C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][Ring2][Ring1][#Branch1] |
O=C(N[C@@H]1CCCC[C@H]1Nc1nccnc1F)[C@@H]1CC[C@H](c2ccccc2)O1 | 1,046,141,132 | [O][=C][Branch2][Ring1][Ring2][N][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][N][C][=N][C][=C][N][=C][Ring1][=Branch1][F][C@@H1][C][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O] |
CCN(C1CCN(c2nnc(C)n2C[C@H]2CN(CC(C)C)CCO2)CC1)S(C)(=O)=O | 1,615,281,878 | [C][C][N][Branch2][Ring2][Branch2][C][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C@H1][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][O][Ring1][#Branch2][C][C][Ring2][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
CCC(CC)CS(=O)(=O)N[C@@H]1CC[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2C1 | 1,212,111,395 | [C][C][C][Branch1][Ring1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][C][C][C@H1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][N][C][Ring1][S] |
CCc1noc(C[C@]2(O)CCCN([C@@H](C)C(=O)NCCc3ccc4c(c3)OCCO4)C2)n1 | 856,678,154 | [C][C][C][=N][O][C][Branch2][Ring2][N][C][C@][Branch1][C][O][C][C][C][N][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=N][Ring2][Ring1][=C] |
CCN[C@@H](C#CC1CCC1)c1c(CNC(=O)OC(C)(C)C)cnn1C | 2,315,825,661 | [C][C][N][C@@H1][Branch1][=Branch2][C][#C][C][C][C][C][Ring1][Ring2][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][Ring1][=C][C] |
CC(=O)NC(C)(C)C(=O)N1CCCC2(CCN(C(=O)CN3CC(=O)NC3=O)CC2)C1 | 1,806,048,958 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][Ring1][S][C][Ring2][Ring1][Branch1] |
Cc1cc(C)nc(-n2[nH]c(C(=O)NC[C@@]3(c4ccccc4)CCCO3)c(CCO)c2=O)n1 | 1,156,380,002 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring2][=Branch2][N][NH1][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C@@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][O][Ring1][O][=C][Branch1][Ring2][C][C][O][C][Ring2][Ring1][#Branch1][=O][=N][Ring2][Ring1][#C] |
CC(C)n1cc(C(=O)Nc2cc([C@H]3CCCCN3C(=O)C3CCCCC3)[nH]n2)c(C(F)(F)F)c1 | 1,818,214,008 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][=C][Branch2][Ring1][Branch1][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][NH1][N][=Ring2][Ring1][Ring1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring2][Ring1][#C] |
CCn1ncc2cc(C(=O)N[C@@H]3CCN(c4ccc(F)cc4F)C3)c(C)nc21 | 685,040,201 | [C][C][N][N][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][=N][=C][Branch1][C][C][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2] |
COCCCOc1ccc(NC(=O)NCCN2C[C@H](C)OC[C@@H]2C)cc1OC | 667,071,568 | [C][O][C][C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][N][C][C@H1][Branch1][C][C][O][C][C@@H1][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2][O][C] |
COc1ccc([C@@H]2C[C@H]2NC(=O)N[C@@H]2CN(Cc3ccccc3)C[C@@H]2C)cc1 | 793,051,990 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][C][C@H1][Ring1][Ring1][N][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][Ring2][Ring1][#Branch2] |
Cc1ccc(C(=O)NC2CC2)cc1N1C(=O)N[C@H](Cc2ccccc2Cl)C1=O | 1,352,147,500 | [C][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C@H1][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Ring1][=C][=O] |
Cc1cc(Oc2ncccn2)ccc1NC(=O)[C@@H]1CCC(=O)N(Cc2ccccc2)[C@H]1c1ccccc1 | 303,042,539 | [C][C][=C][C][Branch1][#Branch2][O][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cn1cc(C=NNC(=O)NC2CCCC2)c(-c2ccncc2)n1 | 743,531,108 | [C][N][C][=C][Branch1][S][C][=N][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] |
C[C@H]1C[C@H](C)CC[C@H]1NC(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1 | 247,077,083 | [C][C@H1][C][C@H1][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C] |
O=C(NCCOc1ccc(F)c(Cl)c1)N1CC[C@@H](Oc2ccncc2)C1 | 566,545,907 | [O][=C][Branch2][Ring1][Ring1][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][C][C@@H1][Branch1][#Branch2][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][N] |
CN1CCC[C@H](C(=O)N[C@@H]2CCc3nc(NC(=O)[C@H]4CCC(=O)N4)sc3C2)C1 | 1,814,408,589 | [C][N][C][C][C][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][S][C][=Ring1][=C][C][Ring2][Ring1][C][C][Ring2][Ring1][O] |
C[C@H](Nc1ccc2nnnn2n1)c1ccc(N(C)C)cc1 | 302,470,422 | [C][C@H1][Branch1][#C][N][C][C][=C][C][=N][N][=N][N][Ring1][Branch1][N][=Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2] |
C[C@@H]1CN(C(=O)C2CCN(C(=O)c3ccc(F)cc3F)CC2)C[C@@H](C)S1=O | 408,342,821 | [C][C@@H1][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][S][C][C@@H1][Branch1][C][C][S][Ring2][Ring1][=Branch2][=O] |
CC(C)NC(=O)Nc1ccc(CNC(=O)[C@]2(c3ccccc3)CNC(=O)C2)cc1 | 653,571,464 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Ring1][N][C][=C][Ring2][Ring1][=Branch1] |
O=C(N[C@H]1CCO[C@@]2(CCOC2)C1)C(=O)N1CCN(c2cc(C3CC3)[nH]n2)CC1 | 576,306,634 | [O][=C][Branch2][Ring1][C][N][C@H1][C][C][O][C@@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][C][Ring1][=C] |
C=C[C@@H](CC)CC(=O)NCC1(NCc2c(C)nn(C)c2Cl)CC1 | 1,716,690,366 | [C][=C][C@@H1][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][P][N][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][Cl][C][C][Ring1][=N] |
C=CCc1ccccc1OC[C@@H](CN1CCOCC1)OC(=O)[C@H]1CCc2c(ncn2C)C1 | 1,849,464,288 | [C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C@H1][C][C][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][C][Ring1][#Branch2] |
CO[C@H](Cn1c(CC(C)(C)C)nnc1N(C)Cc1cnn(C)c1C)C(C)C | 1,769,662,983 | [C][O][C@H1][Branch2][Ring2][Ring2][C][N][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][#Branch2][N][Branch1][C][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][Branch1][C][C][C] |
COCCOc1cc(C)ccc1NC(=O)N[C@@H](C)C(=O)NCC(F)(F)F | 56,636,195 | [C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] |
C=CCCCC(=O)N[C@@H]1COC2(C1)CN(Cc1ccc(F)cc1C)C2 | 1,280,968,935 | [C][=C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][O][C][Branch1][Ring2][C][Ring1][Branch1][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=C] |
O=C(Nc1nc(-c2cccc(-n3cnnn3)c2)cs1)[C@@H]1Cc2ccc(F)cc21 | 684,629,110 | [O][=C][Branch2][Ring1][=N][N][C][=N][C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][=C][S][Ring1][S][C@@H1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=Branch2] |
COCCn1c(C2[C@H]3CCCC[C@H]23)nnc1N1CCc2cc(O)c(OC)cc2C1 | 1,340,980,392 | [C][O][C][C][N][C][Branch1][N][C][C@H1][C][C][C][C][C@H1][Ring1][#Branch1][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][C][=C][C][Branch1][C][O][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C][Ring1][=N] |
CCCn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CCC(C(=O)NCCCOCC)CC1 | 1,764,386,388 | [C][C][C][N][C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][=N][N][=C][Ring1][N][N][C][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][Ring1][#C] |
Cc1cccc(-c2noc(CS(=O)(=O)CCCC(c3ccc(F)cc3)c3ccc(F)cc3)n2)c1 | 514,120,389 | [C][C][=C][C][=C][C][Branch2][Ring2][S][C][=N][O][C][Branch2][Ring2][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][O][=C][Ring2][Ring1][P] |
CC/C=C(\C)C(=O)N1CSC[C@@H]1C(=O)NCC1(C(=O)OCC)CCCC1 | 791,836,030 | [C][C][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C][S][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][#Branch2] |
COCC[S@@](=O)Cc1cccc(NC(=O)c2nc(S(N)(=O)=O)c3ccccn23)c1 | 1,465,188,375 | [C][O][C][C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=N][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][C][=C][C][=C][N][Ring1][=N][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] |
Cn1cc(C(=O)O)cc1S(=O)(=O)N[C@H]1CC(C)(C)Oc2ccc(F)cc21 | 1,600,937,567 | [C][N][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][Branch1][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][=N] |
C[C@@H]1C[C@H](C(=O)O)CN(C(=O)[C@@H]2C[C@@]23CCc2cc(Br)ccc23)C1 | 263,301,394 | [C][C@@H1][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C@@H1][C][C@@][Ring1][Ring1][C][C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring2][Ring1][#Branch1] |
C#C[C@@H]1CC[C@H](Nc2c(C)ccnc2C#N)C1 | 1,918,821,947 | [C][#C][C@@H1][C][C][C@H1][Branch1][#C][N][C][=C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch1][C][#N][C][Ring1][#C] |
O=C(c1ccoc1)N1CCCN(S(=O)(=O)c2cccc3cnccc23)CC1 | 171,325,848 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring2] |
CC1=C(C)C[C@@H](C(=O)N2CCC(C(=O)N3CCC(C(N)=O)CC3)CC2)CC1 | 1,118,219,649 | [C][C][=C][Branch1][C][C][C][C@@H1][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][C][Ring1][P][C][C][Ring2][Ring1][#Branch2] |
CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)CCn2cnc3ccccc32)CC1 | 376,400,825 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Branch1] |
CO[C@@H](CNC(=O)OC(C)(C)C)C(=O)Nc1ccc2c(Cl)cccc2n1 | 1,472,559,543 | [C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][O] |
C#CCNC[C@@H]1[C@H](C)CCCN1C(=O)c1cc(C)n(CC2CC2)c1C | 1,732,547,915 | [C][#C][C][N][C][C@@H1][C@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Ring1][#Branch2][C] |
N#Cc1ccccc1CN1CCC[C@@H](NC(=O)/C=C/c2ccco2)C1 | 586,069,459 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][Ring1][S] |
COc1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(OC)cc1CC(=O)O | 915,876,446 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][O] |
C[C@@H](CCCCNC(=O)c1ccc(Cl)cc1)NC(=O)[C@@H](C)C#N | 1,739,340,869 | [C][C@@H1][Branch2][Ring1][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N] |
C[C@H](NC(=O)c1ccc(F)cc1)C(=O)N1CC2(CCCN2C(=O)/C=C/c2ccccc2[N+](=O)[O-])C1 | 1,847,058,736 | [C][C@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch2][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring2][Ring1][Branch1] |
C=CCN(C)c1cc(CNCC)c(C)cn1 | 1,901,230,463 | [C][=C][C][N][Branch1][C][C][C][=C][C][Branch1][Branch1][C][N][C][C][=C][Branch1][C][C][C][=N][Ring1][O] |
CC(=O)NCCC(=O)N1CCO[C@@]2(COCCN(C(=O)c3cc(C)n(C)n3)C2)C1 | 1,839,883,779 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=N][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][C][C][N][=Ring1][#Branch1][C][Ring1][S][C][Ring2][Ring1][Branch1] |
O=C(NCCCN1CCCCCC1=O)c1nccn2c(Br)cnc12 | 769,628,221 | [O][=C][Branch1][#C][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][C][=N][C][=C][N][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] |
C[C@H](NC(=O)C(=O)Nc1ccccc1-n1cncn1)c1csc2ccccc12 | 1,336,916,773 | [C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] |
COCCO[C@@H]1COCC[C@@H]1NC(=O)NC[C@H](O)COc1ccc(C(F)(F)F)cc1 | 1,564,586,663 | [C][O][C][C][O][C@@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] |
CCN1CCC(n2nccc2NC(=O)c2cccc(OCC(=O)OC)c2)CC1 | 66,662,830 | [C][C][N][C][C][C][Branch2][Ring1][#C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][O][C][=C][Ring1][N][C][C][Ring2][Ring1][#Branch2] |
CCO[C@@H]1C[C@H](Nc2ccc([N+](=O)[O-])cc2C(=O)NC2CC2)[C@H]1Oc1ccccc1 | 776,815,462 | [C][C][O][C@@H1][C][C@H1][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCOc1cc(C(=O)N=[S@@](C)(=O)c2ccc(N(C)C)cc2)c([N+](=O)[O-])cc1OC | 1,596,531,425 | [C][C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][=S@@][Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring2][Ring1][Branch2][O][C] |
Cc1ccccc1[C@H](NC(=O)C(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1)C1CC1 | 1,323,372,631 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][C][C@@H1][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][#Branch2][C][C][C][Ring1][Ring1] |
C#CCC1(C(=O)N[C@@H]2CCC[C@H](NC(=O)CCCOCC)C2)CCC1 | 1,718,356,563 | [C][#C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][C][O][C][C][C][Ring1][#C][C][C][C][Ring2][Ring1][=Branch1] |
Cc1cc(C)cc(CCC(=O)N2CC[C@@H](CNC(=O)Cc3ccccc3Cl)[C@@H]2c2cccnc2)c1 | 1,806,536,292 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Branch2][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C@@H1][Ring1][P][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring2][C] |
CC(C)(C)OC(=O)N1CC[C@@H]([C@H]2CCCN(CN3CC(C)(C)OC3=O)C2)C1 | 840,139,646 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][#Branch2][C@H1][C][C][C][N][Branch1][S][C][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][=O][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
Cc1c(N)ncnc1Nc1ccc(CC#N)cc1 | 132,594,635 | [C][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][Ring2][C][C][#N][C][=C][Ring1][=Branch2] |
CC(C)(C)OC(=O)Nc1ccc(C(=O)OCCOc2ccc([N+](=O)[O-])cc2)c(O)c1 | 741,041,356 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][=Branch1] |
C=CC[C@H]1CCCN1C(=O)C[C@H](N)C(C)(C)C | 1,925,167,583 | [C][=C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C] |
COC(=O)C[C@H](NC(=O)Cn1nc(C)c(Cl)c1C)c1ccc(Cl)cc1 | 119,426,158 | [C][O][C][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
Cc1nc([C@H]2CCCN([C@@H](C)CCC#N)C2)no1 | 2,026,964,397 | [C][C][=N][C][Branch2][Ring1][Ring1][C@H1][C][C][C][N][Branch1][=Branch2][C@@H1][Branch1][C][C][C][C][C][#N][C][Ring1][N][=N][O][Ring1][P] |
CN(C)CCN(CCc1ccccc1)C(=O)N[C@@H]1[C@H]2CCO[C@H]2C12CCCC2 | 755,090,432 | [C][N][Branch1][C][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C@H1][C][C][O][C@H1][Ring1][Branch1][C][Ring1][#Branch1][C][C][C][C][Ring1][Branch1] |
Cc1cccc(C(=O)OCC(=O)N2CCC(C(=O)N3CCC[C@@H](C)C3)CC2)n1 | 918,945,972 | [C][C][=C][C][=C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][Ring1][#C][=N][Ring2][Ring1][O] |
Cc1nc2[nH]n(C)c(=O)c2c(C)c1CC(=O)NC[C@@H]1CCCC[C@@H]1NS(C)(=O)=O | 804,498,199 | [C][C][=N][C][NH1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][S][Branch1][C][C][=Branch1][C][=O][=O] |
C=CCCC(C)(C)C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C | 1,847,264,118 | [C][=C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C@@H1][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Ring1][=N][C] |
CCCN(CCN1CCCC1)C(=O)c1ccc(S(N)(=O)=O)c([N+](=O)[O-])c1 | 553,056,481 | [C][C][C][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=N] |
C=C(C)C[C@H](C)C(=O)Nc1cnccn1 | 185,091,330 | [C][=C][Branch1][C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][N][=C][C][=N][Ring1][=Branch1] |
Cc1cc(NC(=O)C(=O)N2CCCC3(CCNCC3)C2)n(-c2ccc(F)cc2)n1 | 1,345,111,141 | [C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][C][C][N][C][C][Ring1][=Branch1][C][Ring1][O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring2][Ring1][N] |
CC(C)N(C)C[C@@H](C)NC(=O)c1cc(O)cs1 | 812,310,815 | [C][C][Branch1][C][C][N][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][S][Ring1][=Branch1] |
O=C(NC[C@H](c1ccccc1)C(F)(F)F)NC1CCN(C[C@@H]2CCCO2)CC1 | 776,945,506 | [O][=C][Branch2][Ring1][=Branch1][N][C][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][N][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][N] |
C=CCC[C@@H](C)N1C[C@H](OC)C2(CC2)C1 | 1,958,084,804 | [C][=C][C][C][C@@H1][Branch1][C][C][N][C][C@H1][Branch1][Ring1][O][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2] |
CC(C)c1ccc(NC(=O)C(=O)NC[C@@]2(CO)C[C@@H]2c2ccc(F)cc2)cc1 | 429,945,856 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@][Branch1][Ring1][C][O][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] |
CCCc1nnc(C#C[C@H](N)C2CCCC2)s1 | 2,024,966,263 | [C][C][C][C][=N][N][=C][Branch1][=C][C][#C][C@H1][Branch1][C][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][=C] |
CCCc1sc(C(=O)N2CC(F)(F)C[C@H]2C(=O)O)cc1Br | 1,596,102,805 | [C][C][C][C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][O][=C][C][=Ring1][P][Br] |
CC(C)CC[C@@](C)(O)CNC(=O)C(=O)Nc1ccc(CCC(F)(F)F)cc1 | 176,406,415 | [C][C][Branch1][C][C][C][C][C@@][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][N] |
C=C[C@]12C[C@H](CCN1CCC(F)(F)CCN)C2 | 2,306,838,753 | [C][=C][C@][C][C@H1][Branch2][Ring1][C][C][C][N][Ring1][=Branch1][C][C][C][Branch1][C][F][Branch1][C][F][C][C][N][C][Ring1][#C] |
COCc1cc(Cl)cc(S(=O)(=O)NCc2ccc(-n3ccnc3)cc2)c1 | 810,044,376 | [C][O][C][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][#Branch1] |
CC(C)c1ncc(CN(C)C(=O)C(=O)N2Cc3ccccc3OC[C@H]2C)cn1 | 410,974,448 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Ring1][O][C][C][=N][Ring2][Ring1][=Branch2] |
CC(C)CC1(CNC(=O)C(=O)NCC(C)(C)C2(O)CCOCC2)CCCC1 | 422,384,162 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][O][C][C][O][C][C][Ring1][#Branch1][C][C][C][C][Ring2][Ring1][#Branch1] |
C[C@H]1C(=O)CC[C@@H]1CC(=O)N(c1ccc(O)cc1)S(=O)(=O)c1ccccc1 | 796,669,572 | [C][C@H1][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CON=CC(=O)NC(C(C)C)C(C)C | 1,264,009,503 | [C][O][N][=C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][C] |
C[C@H]1Oc2ccccc2N(CCC(=O)NCCN2CCN(C(=O)C3CCC3)CC2)C1=O | 477,903,954 | [C][C@H1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][C][Ring2][Ring1][=N][=O] |
CCc1nc2cc(CNC(=O)COCc3ocnc3C(=O)O)ccc2n1C1CC1 | 1,597,690,108 | [C][C][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][O][C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O][=C][C][=C][Ring2][Ring1][Branch1][N][Ring2][Ring1][Branch2][C][C][C][Ring1][Ring1] |
CC(C)CCn1c([C@H]2COc3ccccc3O2)nnc1N(C)C[C@@H]1CCOC1 | 1,541,519,184 | [C][C][Branch1][C][C][C][C][N][C][Branch1][#C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1] |
CCN(CC)[C@H](C)Cn1c([C@@H]2CCCNC2)nnc1N1CCC[C@H]2CCC[C@H]21 | 1,577,697,888 | [C][C][N][Branch1][Ring1][C][C][C@H1][Branch1][C][C][C][N][C][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C][C][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2] |
CCC(C=O)(CC)CN1CC[C@@H]2C[C@@H]2C1 | 699,296,348 | [C][C][C][Branch1][Ring1][C][=O][Branch1][Ring1][C][C][C][N][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1] |
O=C(CN(Cc1cccnc1)c1ccccc1)N1CCCC[C@@H]1c1ncon1 | 122,702,168 | [O][=C][Branch2][Ring1][=Branch1][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][=C][O][N][=Ring1][Branch1] |
NC(=O)C1CCN(c2ncccc2CNC(=O)NC[C@@H]2CCC[C@@H]2C2CC2)CC1 | 413,250,469 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][#Branch2] |
O=C(NC1(c2ccc(NC(=O)[C@]3(F)CCCC=C3F)cc2)CCC1)c1cc(-c2ccccc2)no1 | 1,792,375,865 | [O][=C][Branch2][Ring2][Branch2][N][C][Branch2][Ring1][=N][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@][Branch1][C][F][C][C][C][C][=C][Ring1][#Branch1][F][C][=C][Ring1][P][C][C][C][Ring2][Ring1][Branch1][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
CC[C@H](C)N(C)CCn1c(C)nnc1N1CCC(c2ncc3n2CCCC3)CC1 | 1,291,760,540 | [C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] |
N#Cc1ccc(OC[C@@H]2CCCNCC2)cc1 | 1,944,570,125 | [N][#C][C][=C][C][=C][Branch1][N][O][C][C@@H1][C][C][C][N][C][C][Ring1][#Branch1][C][=C][Ring1][#C] |
Cc1nc(CC2CCN(C(=O)c3ccc(N4CCNC4=O)c(C)c3)CC2)no1 | 928,352,502 | [C][C][=N][C][Branch2][Ring2][#Branch1][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][Branch1][C][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=N][O][Ring2][Ring1][O] |
CCN1C(=O)C(C)(C)COc2cc(NC(=O)c3nc4ncccn4n3)ccc21 | 1,623,850,912 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][O][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][#Branch2] |