smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCc1nnc(CNc2cn(C(C)C)nc2Br)n1C | 2,265,634,330 | [C][C][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][Branch2][Br][N][Ring1][S][C] |
CCOCCN(C)[C@H](C)CNC(=O)c1cn(C)c(=O)nc1O | 1,675,041,794 | [C][C][O][C][C][N][Branch1][C][C][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][O] |
O=C1CCN(CC2CC2)c2ccccc2N1C(=O)c1cscn1 | 1,854,821,728 | [O][=C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] |
COc1nccc(C(=O)C[C@H]2CC[C@H](CN)C2)n1 | 2,255,355,982 | [C][O][C][=N][C][=C][C][Branch1][P][C][=Branch1][C][=O][C][C@H1][C][C][C@H1][Branch1][Ring1][C][N][C][Ring1][#Branch1][=N][Ring1][S] |
CC(C)(C)OC(=O)N1CCO[C@@H](COC(=O)C2[C@@H]3CCCC[C@@H]23)C1 | 781,688,210 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch2][Ring1][C][C][O][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][C@@H1][Ring1][#Branch1][Ring1][=Branch1][C][Ring1][P] |
CCOCC(=O)N[C@@H]1CCC[C@@H]2CN(C(=O)C#CC3CC3)C[C@@H]21 | 1,756,620,670 | [C][C][O][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][C@@H1][Ring1][N][Ring1][S] |
C/C(=C/C(=O)N[C@@H]1C[C@@H](NCC(=O)NCC#N)C12CCC2)C1CC1 | 1,202,574,121 | [C][/C][=Branch2][Ring1][=C][=C][/C][=Branch1][C][=O][N][C@@H1][C][C@@H1][Branch1][O][N][C][C][=Branch1][C][=O][N][C][C][#N][C][Ring1][N][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring1] |
CO[C@H]1CCC[C@@H]1NCC[C@@H]1CCCCN1 | 1,936,300,389 | [C][O][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1] |
Cc1nn(C)c(C)c1CNC(=O)C1CCN(S(=O)(=O)c2cccnc2Cl)CC1 | 742,900,420 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] |
Cc1ccccc1CC(=O)N[C@@H]1CCC[C@@H](NCCOC(C)C)C1 | 1,567,176,656 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Branch1][#Branch2][N][C][C][O][C][Branch1][C][C][C][C][Ring1][=N] |
CCn1ccc(CN(C)C(=O)N[C@@H](CCN(C)C)c2cccnc2)c1 | 925,908,987 | [C][C][N][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] |
C[C@H]1CC[C@](OCCC(=O)O)(C(F)F)CN1 | 2,245,554,373 | [C][C@H1][C][C][C@][Branch1][=Branch2][O][C][C][C][=Branch1][C][=O][O][Branch1][=Branch1][C][Branch1][C][F][F][C][N][Ring1][#C] |
CCc1nnc(N2CCC[C@@H](CC(N)=O)C2)n1Cc1ccccc1S(=O)(=O)N(C)C | 1,764,865,331 | [C][C][C][=N][N][=C][Branch1][P][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C] |
CCc1ccc(CN(C)C(=O)COC(=O)C[C@H](O)CC(C)(C)C)cc1 | 805,726,512 | [C][C][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] |
CCN(C(=O)[C@@H]1CCNC(=O)C1)[C@H]1CCN(C(=O)C#CC2CC2)C1 | 942,738,531 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][Ring1][N] |
COCCN(CC(=O)N(C)C)C(=O)C[C@]1(N)CCSC1 | 1,964,324,111 | [C][O][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][C@][Branch1][C][N][C][C][S][C][Ring1][=Branch1] |
COc1c(C(=O)NCC[C@@H](C)N[C@@H]2CCNC2=O)cnn1C | 1,399,417,015 | [C][O][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][N][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][=N][N][Ring2][Ring1][Ring1][C] |
Cc1ccn(C[C@](C)(O)C(=O)NC[C@H](O)[C@H]2CCCO2)c(=O)c1 | 628,595,418 | [C][C][C][=C][N][Branch2][Ring1][#Branch2][C][C@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C@H1][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][=Ring2][Ring1][=Branch1] |
CO[C@H](Cn1c([C@@H]2CCS(=O)(=O)C2)nnc1N1CC[C@H](C)C1)c1ccc(Cl)cc1 | 1,618,993,955 | [C][O][C@H1][Branch2][Ring2][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@H1][Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
NCCSc1c(C(=O)O)cnc2ccccc12 | 2,018,413,580 | [N][C][C][S][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] |
Cn1ncc2ccc(CNC(=O)CN3CC(=O)NC3=O)cc21 | 569,901,652 | [C][N][N][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] |
O=C(c1nonc1OCCOc1ccccc1)N1CCN(c2ccccc2Cl)CC1 | 1,872,672,151 | [O][=C][Branch2][Ring1][Ring2][C][=N][O][N][=C][Ring1][Branch1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][=N] |
CC(C)n1ncnc1[C@H](O)[C@]12CCN(C(=O)OC(C)(C)C)C[C@@H]1C2 | 1,998,295,086 | [C][C][Branch1][C][C][N][N][=C][N][=C][Ring1][Branch1][C@H1][Branch1][C][O][C@][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@H1][Ring1][=N][C][Ring1][=C] |
N[C@@H]1C(=O)Nc2c1ccc1c(O)cccc21 | 238,645,326 | [N][C@@H1][C][=Branch1][C][=O][N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][O][Ring1][#Branch1] |
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccnc1C#N | 387,309,512 | [C][C][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][#N] |
C[C@@H]1N[C@H](C)Cc2c1nnn2[C@@H]1COC[C@@H]1C | 1,921,383,604 | [C][C@@H1][N][C@H1][Branch1][C][C][C][C][=C][Ring1][#Branch1][N][=N][N][Ring1][Branch1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C] |
CCOC1CC(C(=O)N[C@@H](C)CN(C)C(=O)C2CCC=CCC2)C1 | 1,287,619,024 | [C][C][O][C][C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][=C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Branch1] |
C[C@H](Oc1ccc(C(=O)Nc2ccc(Cl)c(C(=O)NC3CC3)c2)cn1)c1ccccc1 | 517,456,636 | [C][C@H1][Branch2][Ring2][#Branch2][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][=N][C][=N][Ring2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CCOCc1cccc(NC(=O)N2CCCC[C@H]2[C@@H]2CNC(=O)C2)c1 | 137,033,937 | [C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C@@H1][C][N][C][=Branch1][C][=O][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] |
CN(CC1CC1)c1nnc([C@H]2CCc3c[nH]nc3C2)n1CC1CC1 | 1,773,504,252 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=N][N][=C][Branch1][=C][C@H1][C][C][C][=C][NH1][N][=C][Ring1][Branch1][C][Ring1][=Branch2][N][Ring1][=C][C][C][C][C][Ring1][Ring1] |
Cc1cccc(N2CC[C@H](O)C3(CC3)C2)c1N | 1,944,612,421 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][C][C@H1][Branch1][C][O][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][=Branch2][=C][Ring1][#C][N] |
CC1(C)C[C@@H]1[C@@H](O)c1nnn2ccccc12 | 2,245,226,108 | [C][C][Branch1][C][C][C][C@@H1][Ring1][Ring2][C@@H1][Branch1][C][O][C][N][=N][N][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] |
CCCN[C@@H](c1cc(Br)cs1)C(C)(C)[C@H]1CCCO1 | 1,923,001,513 | [C][C][C][N][C@@H1][Branch1][O][C][=C][C][Branch1][C][Br][=C][S][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][C][O][Ring1][Branch1] |
CCC1(N)CCN(c2cnc(OC)cn2)CC1 | 1,999,237,017 | [C][C][C][Branch1][C][N][C][C][N][Branch1][=N][C][=C][N][=C][Branch1][Ring1][O][C][C][=N][Ring1][Branch2][C][C][Ring1][#C] |
C[C@H](C(=O)NCC1[C@H]2CN(C(=O)c3ccco3)C[C@H]12)c1ccccc1 | 1,404,777,668 | [C][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C@H1][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][Ring1][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC[C@H](C)C(=O)N1CCC[C@H](C(=O)N2CCc3cc(OC)ccc32)C1 | 195,337,931 | [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][Ring1][O][C][Ring2][Ring1][Ring1] |
O=C(Cc1ccc(O)cn1)N[C@H](c1ccc(F)cc1)[C@@H]1CCCO1 | 2,064,105,319 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=N][Ring1][#Branch1][N][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@@H1][C][C][C][O][Ring1][Branch1] |
CN1CCc2cc([C@H](N)[C@@]34CCCN(C(=O)OC(C)(C)C)C[C@H]3C4)ccc21 | 2,163,134,775 | [C][N][C][C][C][=C][C][Branch2][Ring1][S][C@H1][Branch1][C][N][C@@][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][=C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2] |
Cc1ccc(C(=O)NC2Cc3ccccc3C2)c(OCCCN)c1 | 299,767,460 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][=Branch1][O][C][C][C][N][=C][Ring2][Ring1][#Branch1] |
CN[C@H]1CCC[C@@H]1N1CCC2(CCOC2)CC1 | 2,003,913,870 | [C][N][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][C][Ring1][#Branch2] |
CCC(CC)(CC)CNC(=O)NNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 | 1,116,262,382 | [C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] |
Cc1n[nH]c(C)c1[C@@H]1CCCN1C(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O | 773,546,057 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][#C][O] |
COC(=O)[C@H]1CCC[C@@H](C(=O)N2CCCO2)C1 | 186,349,037 | [C][O][C][=Branch1][C][=O][C@H1][C][C][C][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][O][Ring1][Branch1][C][Ring1][=N] |
CCCN(C)c1nnc([C@@H]2CCS(=O)(=O)C2)n1Cc1cccnc1N1CCOCC1 | 1,547,091,118 | [C][C][C][N][Branch1][C][C][C][=N][N][=C][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] |
C=CCCOCC(=O)NC[C@@H](Nc1nccnc1C#N)C1CC1 | 1,096,679,565 | [C][=C][C][C][O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][C][Ring1][Ring1] |
O=C(c1ccc(N2CCCCC2)cc1)N1CCOC[C@]2(C1)CN(C(=O)c1n[nH]cc1[N+](=O)[O-])CCO2 | 1,837,797,517 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][N][C][C][O][C][C@][Branch1][Ring2][C][Ring1][#Branch1][C][N][Branch1][P][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][N+1][=Branch1][C][=O][O-1][C][C][O][Ring1][P] |
CC(C)OCCCN1CCCC[C@@H]1C(N)=S | 689,633,470 | [C][C][Branch1][C][C][O][C][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=S] |
O=C(Cc1ccc(F)cc1)NC/C=C/CNC(=O)C[C@H]1CC=CCC1 | 1,358,002,138 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][/C][=C][/C][N][C][=Branch1][C][=O][C][C@H1][C][C][=C][C][C][Ring1][=Branch1] |
CN[C@@H]1CC[C@H](N(C)C[C@@H]2CC[C@@H]2OC)C1 | 2,211,346,079 | [C][N][C@@H1][C][C][C@H1][Branch1][=C][N][Branch1][C][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][O][C][C][Ring1][=C] |
CC(C)(C)OC(=O)N[C@@H]1C[C@]2([C@H](O)c3cncc4cnccc34)C[C@@H]12 | 2,058,797,189 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][C][C@][Branch2][Ring1][Ring1][C@H1][Branch1][C][O][C][=C][N][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C@@H1][Ring1][P][Ring1][#C] |
CCOCc1nnc(N2CCN(c3ncccc3F)CC2)n1C[C@@H]1CCCN1CCCO | 1,516,593,299 | [C][C][O][C][C][=N][N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][N][Ring2][Ring1][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C][C][O] |
CC(C)CCC(=O)N[C@@H](C)[C@@H](C)NCc1cn(-c2ccccc2)nn1 | 1,377,747,698 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] |
CCc1oncc1C(=O)N(C)[C@@H](C)CNCc1cccc(N(C)C)c1 | 1,419,729,977 | [C][C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] |
C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1NC[C@H]1CCN1C(C)(C)C | 1,926,119,846 | [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][N][C][C@H1][C][C][N][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1CC[C@H](C(=O)c2c(Cl)cc(Cl)c(Cl)c2Cl)CN1 | 397,468,014 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][=Branch2][Cl][C][N][Ring2][Ring1][C] |
C[C@@H]1CN(C(=O)[C@H]2CC[C@H](N)CC2)CC1(F)F | 1,967,202,509 | [C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][C][C@H1][Branch1][C][N][C][C][Ring1][#Branch1][C][C][Ring1][=C][Branch1][C][F][F] |
C[C@H](CC(=O)Nc1ccc(C(=O)N2CCC[C@@H]2c2ccccc2)cc1)C(=O)c1ccccc1 | 602,163,156 | [C][C@H1][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
Cc1ccc([C@@H](C)C(=O)NNc2ccc3c(=O)[nH]ccc3c2)o1 | 803,435,915 | [C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Ring1][#Branch1][=C][Ring1][O][O][Ring2][Ring1][=Branch1] |
C[C@@H]1CN([C@@H]([C@@H](C)N)C(F)(F)F)CCS1 | 123,230,600 | [C][C@@H1][C][N][Branch1][P][C@@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][N][C][Branch1][C][F][Branch1][C][F][F][C][C][S][Ring1][=C] |
CCOCCC(=O)N1CC(NC(=O)[C@@H](CC)CC2CCCCC2)C1 | 1,688,645,585 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C@@H1][Branch1][Ring1][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][P] |
C[C@@H]1OCC[C@H]1c1nnc(N2CC[C@@]3(C2)CC3(F)F)n1CC1CC1 | 613,055,840 | [C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=N][N][=C][Branch2][Ring1][C][N][C][C][C@@][Branch1][Ring2][C][Ring1][Branch1][C][C][Ring1][Ring2][Branch1][C][F][F][N][Ring1][=C][C][C][C][C][Ring1][Ring1] |
CC#CCN1CC=C(CNC(=O)c2cc(OC)ns2)CC1 | 1,000,697,429 | [C][C][#C][C][N][C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=N][S][Ring1][#Branch1][C][C][Ring1][P] |
CCOC(=O)[C@@H](N)CCSC[C@@H](O)CN1CCOCC1 | 383,797,710 | [C][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][S][C][C@@H1][Branch1][C][O][C][N][C][C][O][C][C][Ring1][=Branch1] |
CC[C@@H]1C[C@@H](N(C)C[C@@H]2CC[C@H]2C(=O)O)CO1 | 2,298,163,298 | [C][C][C@@H1][C][C@@H1][Branch1][P][N][Branch1][C][C][C][C@@H1][C][C][C@H1][Ring1][Ring2][C][=Branch1][C][=O][O][C][O][Ring1][#C] |
C#CCNC(=O)CC(=O)NCC[C@@H]1CN(c2cnc(F)cn2)C[C@H]1C | 1,092,510,156 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][N][C][=C][N][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][C@H1][Ring1][N][C] |
Cc1noc(C)c1CNCc1nncn1C(C)C | 1,969,030,981 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C] |
COc1ccccc1-c1ccc([C@@H](C)N(C)C(=O)Nc2ccc(-c3nccs3)cc2)cc1 | 437,556,468 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][#C][C@@H1][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Branch2] |
CNC(=O)Cc1ccccc1NC(=O)N1CCCN(S(=O)(=O)c2c(C)noc2C)CC1 | 1,317,845,494 | [C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][C][Ring1][P] |
C[C@H]1CC(CC(=O)[C@@]2(NC(=O)OC(C)(C)C)CC2(C)C)C[C@H](C)C1 | 2,001,395,822 | [C][C@H1][C][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][C@@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][Branch1][C][C][C][C][C@H1][Branch1][C][C][C][Ring2][Ring1][#Branch1] |
CCc1nc(NCCCn2ccnc2)cc(N2CCC(C)CC2)n1 | 1,859,798,829 | [C][C][C][=N][C][Branch1][N][N][C][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][C][Branch1][N][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] |
O=C(O)C1(Cc2cc(O)cc(O)c2)CC1 | 1,951,518,848 | [O][=C][Branch1][C][O][C][Branch1][S][C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][C][Ring1][N] |
CO[C@H](CC(C)C)C(=O)N[C@@H](C)CNC(=O)Cn1nccn1 | 1,433,616,369 | [C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=N][Ring1][Branch1] |
Cc1ccc(CN)c(=O)n1C[C@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32 | 2,070,979,478 | [C][C][=C][C][=C][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CCC/C=C\CCN[C@@H]1CCC[C@H](NC(=O)Cn2nccc2C)C1 | 1,774,065,306 | [C][C][C][/C][=C][\C][C][N][C@@H1][C][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][C][N][N][=C][C][=C][Ring1][Branch1][C][C][Ring1][S] |
C[C@@H]1[C@@H](NCC[C@H]2CCN(C(=O)OC(C)(C)C)C2)CCN(C)[C@@H]1C | 2,023,790,935 | [C][C@@H1][C@@H1][Branch2][Ring1][#Branch2][N][C][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N][C][C][N][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch1][C] |
CCCn1cc([C@@H](C)NCc2c[nH]nc2NC(=O)OC(C)(C)C)nn1 | 715,875,885 | [C][C][C][N][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][C][N][C][C][=C][NH1][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring2][Ring1][=Branch1] |
Cc1ccncc1S(=O)(=O)NC[C@@H]1SCCc2ccccc21 | 451,284,336 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
CCN(C(=O)OC(C)(C)C)[C@@H](C)C(=O)NCCCOCC(C)C | 1,349,006,944 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Branch1][C][C][C] |
Cc1cc(N)cnc1OC[C@H]1CC[C@H](N)CC1 | 2,012,554,139 | [C][C][=C][C][Branch1][C][N][=C][N][=C][Ring1][#Branch1][O][C][C@H1][C][C][C@H1][Branch1][C][N][C][C][Ring1][#Branch1] |
CC(C)(C)OC(=O)NC[C@H](NC(=O)C(=O)N[C@H]1CCN(Cc2ccccc2)C1=O)C1CC1 | 804,005,238 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][C][Ring1][Ring1] |
CC[C@@H]1CCNC[C@@]1(NCC1CCC1)C(=O)O | 2,306,691,802 | [C][C][C@@H1][C][C][N][C][C@@][Ring1][=Branch1][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=Branch1][C][=O][O] |
C[C@@H]1CNCCC[C@H]1N(C)C[C@@H]1CC1(F)F | 1,988,855,761 | [C][C@@H1][C][N][C][C][C][C@H1][Ring1][#Branch1][N][Branch1][C][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
C=CCN(C(=O)CN1C(=O)Cn2c(cc3ccccc32)C1=O)[C@H](C)c1cccc(-n2cnnn2)c1 | 518,242,745 | [C][=C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=C][=O][C@H1][Branch1][C][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] |
O=C(N[C@H]1CC[C@H](NCCOCC2CC2)CC1)[C@@H]1CCC[C@H]2C[C@H]21 | 1,698,709,577 | [O][=C][Branch2][Ring1][=Branch1][N][C@H1][C][C][C@H1][Branch1][O][N][C][C][O][C][C][C][C][Ring1][Ring1][C][C][Ring1][=C][C@@H1][C][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring1][#Branch1] |
CC[C@@H](NC(=O)c1ccccc1C(=O)c1ccccc1)C(=O)NC[C@H](O)c1cccs1 | 1,867,555,535 | [C][C][C@@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1] |
C1COC[C@@H](CCOC[C@@H]2C[C@H]3CC[C@@H]2C3)N1 | 2,298,625,291 | [C][C][O][C][C@@H1][Branch1][S][C][C][O][C][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][C][Ring1][Branch1][N][Ring1][P] |
C[C@H]1CN(c2cnc(C3CC3)nc2)CC[C@@H]1CO | 2,221,921,116 | [C][C@H1][C][N][Branch1][S][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][C][C][C@@H1][Ring1][#C][C][O] |
O=C1CCN([C@@H]2C[C@@H]2C2CCCC2)C(=O)C1 | 1,936,334,738 | [O][=C][C][C][N][Branch1][=N][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#C] |
CO[C@@H](C)CN(C(C)C)S(=O)(=O)c1c(C)n(C)c2ccccc12 | 340,842,612 | [C][O][C@@H1][Branch1][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1] |
NC(=O)c1cc(N2[C@H]3C=CC[C@H]2CC3)ccc1N | 2,026,899,037 | [N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C@H1][C][=C][C][C@H1][Ring1][=Branch1][C][C][Ring1][#Branch1][=C][C][=C][Ring1][=C][N] |
C[C@H]1CC2CC(CN=c3cc[nH]cc3N)(C2)O1 | 2,303,090,880 | [C][C@H1][C][C][C][C][Branch1][N][C][N][=C][C][=C][NH1][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][Ring1][=N][O][Ring1][S] |
C[C@H](CN1CCOCC1)NC(=O)NCCNS(=O)(=O)c1cccc(Cl)c1Cl | 565,839,322 | [C][C@H1][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] |
COC1([C@@H](C)NC(=O)Nc2ccc3c(c2)CCCO3)CCOCC1 | 421,050,051 | [C][O][C][Branch2][Ring1][O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][O][Ring1][#Branch1][C][C][O][C][C][Ring2][Ring1][=Branch1] |
CC(=CCc1ccns1)[C@@H]1CNCCO1 | 1,927,762,985 | [C][C][=Branch1][#Branch2][=C][C][C][=C][C][=N][S][Ring1][Branch1][C@@H1][C][N][C][C][O][Ring1][=Branch1] |
CCCN(C[C@H](C)O)C[C@@]1(OCC)CCOC1 | 2,250,524,177 | [C][C][C][N][Branch1][#Branch1][C][C@H1][Branch1][C][C][O][C][C@@][Branch1][Ring2][O][C][C][C][C][O][C][Ring1][Branch2] |
CC(C)(C)OC(=O)Nc1ccc(N)c(NCCC[C@@H]2CC2(C)C)c1 | 1,940,851,436 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][Branch1][=C][N][C][C][C][C@@H1][C][C][Ring1][Ring1][Branch1][C][C][C][=C][Ring1][S] |
CC(=O)N(c1ccc(NC(=O)c2cc3ccccc3n2CC(F)(F)F)cc1)[C@H]1C[C@H]1C | 564,025,021 | [C][C][=Branch1][C][=O][N][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C] |
C[C@@H]1OC[C@H](N[C@H]2C[C@@H](Cn3cccn3)C2)[C@@H]1C | 2,065,149,831 | [C][C@@H1][O][C][C@H1][Branch2][Ring1][C][N][C@H1][C][C@@H1][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][#Branch2][C@@H1][Ring1][S][C] |
CCO[C@H]1C[C@H](NCCC(F)(F)C(=O)O)C1 | 1,984,161,098 | [C][C][O][C@H1][C][C@H1][Branch1][S][N][C][C][C][Branch1][C][F][Branch1][C][F][C][=Branch1][C][=O][O][C][Ring1][=N] |
C=CCN(C(=O)[C@@H](F)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 | 769,453,984 | [C][=C][C][N][Branch1][P][C][=Branch1][C][=O][C@@H1][Branch1][C][F][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] |