smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
O[C@@H]1CON(c2ccnn2Cc2ccccc2)C1 | 2,208,952,931 | [O][C@@H1][C][O][N][Branch1][P][C][=C][C][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][P] |
C[S@@](=O)Cc1cccc(C(=O)N2CCC[C@H](CC(=O)NCc3ccc(F)cc3)C2)c1 | 1,631,004,771 | [C][S@@][=Branch1][C][=O][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch2] |
C[C@H](O)CN(C)NC(=O)COc1ccc(-c2ccccc2)cc1Cl | 1,468,762,865 | [C][C@H1][Branch1][C][O][C][N][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Cl] |
CN(C(=O)C(F)F)[C@@H](CNC(=O)CCNC(N)=O)C1CC1 | 1,450,780,487 | [C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][F][F][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][C][N][C][Branch1][C][N][=O][C][C][C][Ring1][Ring1] |
CC[C@@H]1OCC[C@H]1C(=O)NCC1(O)CN(CCn2cccn2)C1 | 1,407,408,407 | [C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][N][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][N] |
CNC(=O)C(=O)N1CCC[C@@H](C(=O)N[C@@H]2CCC[C@H](O)C2)C1 | 871,743,744 | [C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Branch1][C][O][C][Ring1][#Branch1][C][Ring1][S] |
C[C@@H](F)CCN[C@H]1C[C@@H](NC(=O)c2cc(-c3cccs3)[nH]n2)C1 | 1,480,223,405 | [C][C@@H1][Branch1][C][F][C][C][N][C@H1][C][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][N][=Ring1][#Branch2][C][Ring1][P] |
C[C@@H](NS(=O)(=O)c1ccc(Br)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1 | 10,127,360 | [C][C@@H1][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] |
CCNC(=N)N(C)Cc1cccc2nccn12 | 2,012,352,475 | [C][C][N][C][=Branch1][C][=N][N][Branch1][C][C][C][C][=C][C][=C][C][=N][C][=C][N][Ring1][=Branch2][Ring1][Branch1] |
CC1(C)C[C@H]([C@@H](O)C[C@@H]2[C@@H]3COC[C@@H]32)CN(C(=O)OC(C)(C)C)C1 | 2,015,101,886 | [C][C][Branch1][C][C][C][C@H1][Branch1][S][C@@H1][Branch1][C][O][C][C@@H1][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][#Branch1] |
CC(=O)NC1(CCO)CN(C(=O)[C@@]2(C)CCN(C(C)=O)C2)C1 | 1,509,126,117 | [C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][C][O][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C@@][Branch1][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Ring1][=Branch2][C][Ring2][Ring1][C] |
O=C(NNc1cc(F)ccc1F)N[C@H](C1CC1)C(F)(F)F | 931,436,973 | [O][=C][Branch1][#C][N][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][C][F][Branch1][C][F][F] |
N[C@H](C[C@H]1CCCO1)CN1CCc2sc(Br)cc2C1 | 2,141,427,512 | [N][C@H1][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][N][C][C][C][S][C][Branch1][C][Br][=C][C][=Ring1][=Branch1][C][Ring1][#Branch2] |
Cc1nn(C)cc1OCc1cn2ccccc2n1 | 2,063,122,078 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][O][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2] |
Cc1ncc(C)c(N(C)C[C@@H]2CCC[C@@H]2O)n1 | 563,424,652 | [C][C][=N][C][=C][Branch1][C][C][C][Branch1][=C][N][Branch1][C][C][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][=N][Ring1][S] |
COCC[C@@](C)(O)[C@@H](N)c1sncc1C | 1,960,782,946 | [C][O][C][C][C@@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][N][C][S][N][=C][C][=Ring1][Branch1][C] |
C[C@]1(CCO)CCN1C(=O)c1cc(Cl)c[nH]1 | 1,994,702,478 | [C][C@][Branch1][Ring2][C][C][O][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1] |
CN(C(=O)c1ccccc1SCC(=O)Nc1ccc(F)cc1)c1ccc(F)c(F)c1 | 619,606,933 | [C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] |
CCCCNC(=O)C(C#N)=c1sc(=Cc2cnc(C)s2)c(=O)n1C[C@@H]1CCCO1 | 917,768,324 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][S][C][=Branch1][N][=C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][C@@H1][C][C][C][O][Ring1][Branch1] |
C[C@H](CN(C)Cc1cnon1)NC(=O)CCc1cnn(C)n1 | 1,392,689,922 | [C][C@H1][Branch1][=C][C][N][Branch1][C][C][C][C][C][=N][O][N][=Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=N][N][Branch1][C][C][N][=Ring1][=Branch1] |
C[C@H]1CN(C)CC[C@H]1NCC1(C(=O)O)CCC1 | 2,216,498,933 | [C][C@H1][C][N][Branch1][C][C][C][C][C@H1][Ring1][#Branch1][N][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch1] |
CCO[C@@H](CN(C)CC1CCN(C(=O)c2ccoc2)CC1)C1CC1 | 1,420,939,609 | [C][C][O][C@@H1][Branch2][Ring1][N][C][N][Branch1][C][C][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N][C][C][C][Ring1][Ring1] |
CC[C@H](C)N1CCC(=O)[C@@H]1[C@@H]1CCO[C@H]1C | 1,988,454,805 | [C][C][C@H1][Branch1][C][C][N][C][C][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][C@@H1][C][C][O][C@H1][Ring1][Branch1][C] |
Cc1cc(CNCC(C)(C)CN(C)C(=O)[C@@H]2CCC[C@@H]3C[C@@H]32)ncn1 | 1,505,820,572 | [C][C][=C][C][Branch2][Ring1][#C][C][N][C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][=N][C][=N][Ring2][Ring1][Branch2] |
CCOCCCN[C@@H]1CCC[C@H]2CN(C(=O)c3ccc(C)n3C)C[C@@H]21 | 1,676,830,143 | [C][C][O][C][C][C][N][C@@H1][C][C][C][C@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][C@@H1][Ring1][=C][Ring2][Ring1][C] |
COC(C)(C)C1(CC(=O)c2c[nH][nH]c2=N)CC1 | 2,303,732,243 | [C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][=C][C][C][=Branch1][C][=O][C][=C][NH1][NH1][C][Ring1][Branch1][=N][C][C][Ring1][N] |
C=C/C(C)=C\CC(=O)N1C[C@@H]2CCC[C@H](NC(=O)C(C)(F)F)[C@H]2C1 | 1,488,247,402 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][C@H1][Ring1][=N][C][Ring1][S] |
CC(C)C(CNC[C@@H]1COC[C@@H]1CO)C(C)C | 2,300,816,264 | [C][C][Branch1][C][C][C][Branch1][=N][C][N][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][C][O][C][Branch1][C][C][C] |
CC(C)[C@](C)(O)CN1CC[C@H](C)CC1=O | 1,927,722,962 | [C][C][Branch1][C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][C][C@H1][Branch1][C][C][C][C][Ring1][#Branch1][=O] |
COC(=O)c1c(F)ccc(NC(=O)C(=O)NCc2ccccc2OCCN(C)C)c1F | 569,861,471 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=C][Ring2][Ring1][#Branch2][F] |
CCC(=O)N[C@@H](C)C(=O)NCC1CC(NC(=O)c2nc[nH]n2)C1 | 1,404,114,040 | [C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][Ring1][N] |
C[C@H](N[C@@H](C)[C@@H]1CCSC1)c1nncn1C | 1,936,896,694 | [C][C@H1][Branch1][=N][N][C@@H1][Branch1][C][C][C@@H1][C][C][S][C][Ring1][Branch1][C][=N][N][=C][N][Ring1][Branch1][C] |
CC(C)n1nncc1[C@@H](OCCN)c1sccc1Br | 2,276,339,426 | [C][C][Branch1][C][C][N][N][=N][C][=C][Ring1][Branch1][C@@H1][Branch1][Branch1][O][C][C][N][C][S][C][=C][C][=Ring1][Branch1][Br] |
Cc1ccn(C[C@H](C)C(=O)NC[C@H](C)NCCC2=CCCCC2)n1 | 1,491,467,969 | [C][C][C][=C][N][Branch2][Ring1][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][=Ring2][Ring1][#Branch1] |
O=C(CCS(=O)(=O)c1ccc(Cl)cc1)Nc1cc(Cl)c(Cl)cc1Cl | 57,839,635 | [O][=C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] |
CC(C)NC(=O)Cn1c(-c2nn(C(C)C)c(=O)c3ccccc23)nnc1N(C)C[C@@H](C)C#N | 1,596,814,424 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][Branch2][Ring1][=Branch2][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1][=N][N][=C][Ring2][Ring1][Ring1][N][Branch1][C][C][C][C@@H1][Branch1][C][C][C][#N] |
O=C(NC[C@H]1C[C@H]2CC[C@H]1NC2)[C@H]1CC=CCC1 | 2,062,193,918 | [O][=C][Branch1][#C][N][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][C][Ring1][=Branch1][C@H1][C][C][=C][C][C][Ring1][=Branch1] |
C[C@@H](CN)[C@H](F)CNCc1cnn(C)c1Cl | 1,977,377,881 | [C][C@@H1][Branch1][Ring1][C][N][C@H1][Branch1][C][F][C][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][Cl] |
Cc1ccc(NC(=O)CNC2(CO)CCOCC2)cc1S(=O)(=O)N1CCCCC1 | 533,420,990 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] |
CC#C[C@H](CC(=O)N1CC[C@H]2CO[C@@H](CNC(=O)c3csc(N)n3)[C@H]2C1)c1ccc(O)cc1 | 1,786,913,819 | [C][C][#C][C@H1][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C@H1][Ring1][#C][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] |
COc1c(-c2nc(-c3ccc(C(N)=O)cc3)no2)[nH]c2ccccc12 | 345,788,386 | [C][O][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][=N][O][Ring1][=C][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] |
COc1ccsc1[C@H](O)Cc1cnsn1 | 399,888,033 | [C][O][C][C][=C][S][C][=Ring1][Branch1][C@H1][Branch1][C][O][C][C][C][=N][S][N][=Ring1][Branch1] |
COCCNC[C@H](C)NC[C@H]1C[C@@H](SC)C1 | 1,899,708,535 | [C][O][C][C][N][C][C@H1][Branch1][C][C][N][C][C@H1][C][C@@H1][Branch1][Ring1][S][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NC[C@@H]1C[C@@H]1[C@@H](O)C[C@@H]1C[C@@H]2CC[C@H](C1)O2 | 1,895,937,488 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C@@H1][C][C@@H1][Ring1][Ring1][C@@H1][Branch1][C][O][C][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][O][Ring1][=Branch1] |
COCCNCc1cc(Br)cnc1N1CCC[C@@H]2C[C@@H]21 | 2,238,664,695 | [C][O][C][C][N][C][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1] |
CCc1nnc(O)c(CNC(=O)N2CCN([C@H](CC)c3ccc(F)cc3)CC2)c1CC | 1,564,368,625 | [C][C][C][=N][N][=C][Branch1][C][O][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C@H1][Branch1][Ring1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S][=C][Ring2][Ring1][O][C][C] |
Cc1ccn([C@@H](C)CC(=O)NC[C@H](O)c2c(F)cccc2Cl)n1 | 830,267,208 | [C][C][C][=C][N][Branch2][Ring1][N][C@@H1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][=Ring2][Ring1][=Branch1] |
CC(C)(C)C[C@H]1CCN([C@H]2CCN(CC(=O)OC(C)(C)C)C2=O)C1 | 1,363,268,438 | [C][C][Branch1][C][C][Branch1][C][C][C][C@H1][C][C][N][Branch2][Ring1][=Branch2][C@H1][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=O][C][Ring2][Ring1][Ring1] |
N[C@H]1CC[C@@H]2C[C@]12[C@H](O)c1cnn(C2CCC2)c1 | 2,313,575,913 | [N][C@H1][C][C][C@@H1][C][C@][Ring1][=Branch1][Ring1][Ring1][C@H1][Branch1][C][O][C][C][=N][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][=Ring1][=Branch2] |
CN(C[C@@H]1CCCO[C@@H]1c1ccccc1)C(=O)[C@H]1CC[C@@H](C(N)=O)C1 | 1,361,953,294 | [C][N][Branch2][Ring1][C][C][C@@H1][C][C][C][O][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2] |
NC(=O)c1ccc(CC(=O)OCC(=O)NC[C@H]2CCCO2)cn1 | 860,346,870 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][O][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] |
CC(C)NC(=O)C(=O)N1CCN(C(=O)C(=O)Nc2cc(C(F)(F)F)ccc2Cl)CC1 | 616,940,180 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][C][Ring2][Ring1][=Branch1] |
CC(C)(C)OC(=O)N[C@H](C[C@H](N)CC1CC(=C2CC2)C1)C(C)(C)C | 2,011,046,991 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][C@H1][Branch1][C][N][C][C][C][C][=Branch1][=Branch1][=C][C][C][Ring1][Ring1][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] |
CCOCCC(=O)N1CC[C@H]1CN(C)C(=O)[C@@H]1CNC(=O)N1 | 1,719,401,103 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1] |
CC[C@@]1(C)NCC[C@H]1NCc1nccn1C1CC1 | 2,315,196,986 | [C][C][C@@][Branch1][C][C][N][C][C][C@H1][Ring1][=Branch1][N][C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
C=C(C)CCC(=O)N[C@@H]1C[C@H]2C[C@@H](C1)N(C(=O)c1ncc[nH]1)C2 | 1,047,555,623 | [C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1][C][Ring1][=N] |
COCCN(C)S(=O)(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3cccc(Cl)c3)C2=O)C1 | 485,747,370 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][=Branch2][C@@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][Ring2][Ring1][Ring2] |
Cn1ncc2c1NC[C@H](N1CC[C@H]3CCC[C@@H]31)C2 | 2,061,183,538 | [C][N][N][=C][C][=C][Ring1][Branch1][N][C][C@H1][Branch1][=N][N][C][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][Ring1][Branch2][C][Ring1][=C] |
C[C@@H](CCCN)N(C)C[C@H]1CCCCO1 | 251,245,611 | [C][C@@H1][Branch1][Branch1][C][C][C][N][N][Branch1][C][C][C][C@H1][C][C][C][C][O][Ring1][=Branch1] |
N#CCNC(=O)CN[C@@H]1C[C@H]2CC[C@H]1N(C(=O)C1(F)CCCC1)C2 | 1,204,501,886 | [N][#C][C][N][C][=Branch1][C][=O][C][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][C][F][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] |
C#CCO[C@@H](C)C(=O)N1CC2(CCN(CC(=O)N(CC)CC)C2)C1 | 1,147,530,730 | [C][#C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][C][Ring1][=N][C][Ring1][S] |
NC[C@@H]1C[C@@H]1C(=O)N[C@H]1CCCCC12CC2 | 1,981,835,613 | [N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][Ring1] |
NC(=O)C(=O)N1CC[C@@H](NC(=O)CCc2cncc(F)c2)C1 | 1,743,080,020 | [N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][=C][N][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][P] |
CCCc1ccccc1N[C@@H](C)[C@H]1CCCN1C(=O)OC(C)(C)C | 400,750,640 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C@@H1][Branch1][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
Brc1cnc(NC2[C@H]3CN(Cc4ccccc4)C[C@H]23)nc1 | 307,234,490 | [Br][C][=C][N][=C][Branch2][Ring1][#Branch1][N][C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@H1][Ring1][=N][Ring1][N][N][=C][Ring2][Ring1][Ring2] |
COC[C@@H](O)CNCCN(C)C(=O)c1c(C)nn(C)c1OC | 1,266,851,066 | [C][O][C][C@@H1][Branch1][C][O][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][O][C] |
CCCC[C@H](OCC(=O)O)[C@@H](C)OC | 2,242,293,973 | [C][C][C][C][C@H1][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C] |
N[C@@H]1CCCC[C@@H]1N[C@H]1CCOCC12CCC2 | 1,945,557,639 | [N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][N][C@H1][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring2] |
CC(C)(C)OC(=O)N1CCC(C)(C)[C@H]1C(=O)CCC[C@H]1CC1(C)C | 1,941,239,771 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][C@H1][C][C][Ring1][Ring1][Branch1][C][C][C] |
O[C@@H](CN1C[C@@]23CCC[C@@]2(CN(Cc2ccccc2)C3)C1)C(F)F | 1,973,361,364 | [O][C@@H1][Branch2][Ring1][P][C][N][C][C@@][C][C][C][C@@][Ring1][Branch1][Branch1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][C][C][Branch1][C][F][F] |
C#Cc1ccc(C(=O)N2CC[C@@H](N3CCN(CCOC)CC3)C2)nc1 | 1,052,108,529 | [C][#C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][#C][N][C][C][N][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch2][C][Ring1][#C][N][=C][Ring2][Ring1][#Branch1] |
Cc1ncc(C(=O)N2CCC[C@@H](C)[C@@H]2CCNC(=O)C=C2CCC2)[nH]1 | 1,684,607,371 | [C][C][=N][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][Ring1][Ring2][NH1][Ring2][Ring1][Branch2] |
CC(C)(C)[C@H]1CCN1[C@@H]1CN(C2CC2)C[C@H]1O | 1,950,727,108 | [C][C][Branch1][C][C][Branch1][C][C][C@H1][C][C][N][Ring1][Ring2][C@@H1][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C@H1][Ring1][Branch2][O] |
CCn1nc(C(=O)N[C@@H]2[C@H]3COC[C@@H]2CN(C(=O)c2ccnnc2O)C3)c2ccccc21 | 1,796,021,261 | [C][C][N][N][=C][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][O][C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=C] |
CCN[C@H](c1nccn1C)[C@H](C)N(C)C | 1,931,435,347 | [C][C][N][C@H1][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][C@H1][Branch1][C][C][N][Branch1][C][C][C] |
CNC(=O)CN1CCN(C(=O)c2ccsc2NC(=O)c2ccc(Cl)cc2O)CC1 | 443,615,037 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][C][C][Ring2][Ring1][Branch2] |
COCCN1CCC(F)(F)[C@@H](CNC(=O)C(C)(C)C2CCC2)C1 | 1,375,989,675 | [C][O][C][C][N][C][C][C][Branch1][C][F][Branch1][C][F][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][Ring1] |
C/C=C/CCCOc1ccc(Br)cc1CNC1CCC1 | 2,240,213,039 | [C][/C][=C][/C][C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][C][C][C][Ring1][Ring2] |
CO[C@@H]1C[C@@H](Br)CN(C(=O)C[C@H]2C[C@H]3CC[C@H]2C3)C1 | 2,109,023,385 | [C][O][C@@H1][C][C@@H1][Branch1][C][Br][C][N][Branch1][P][C][=Branch1][C][=O][C][C@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][P] |
NCC1(N2C[C@@H]3COC[C@@H]32)C[C@H]2C=C[C@@H](C2)C1 | 2,249,271,351 | [N][C][C][Branch1][N][N][C][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch1][C][C@H1][C][=C][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][#C] |
C[C@@H](Cn1ccnc1)C(=O)N[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1ccc2c(n1)NC(=O)CC2 | 1,796,569,245 | [C][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2] |
CC(C)n1c(S)nnc1[C@@H]1CCCN(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)C1 | 732,168,578 | [C][C][Branch1][C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C@@H1][C][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][C][Ring2][Ring1][Branch1] |
C[C@H]1CO[C@H](C(=O)N2CC(N(C)C(=O)C(=O)NCC3CC3)C2)C1 | 1,747,982,680 | [C][C@H1][C][O][C@H1][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][N][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][Ring1][#C][C][Ring2][Ring1][=Branch1] |
Fc1ccc(=NC[C@H]2CC[C@@H]3C[C@@H]3C2)[nH]n1 | 1,917,545,477 | [F][C][C][=C][C][=Branch1][=C][=N][C][C@H1][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][#Branch1][NH1][N][=Ring1][#C] |
C[C@@H](CNC(=O)c1cccc2nc[nH]c12)NCc1ccc(Cl)nc1 | 1,714,284,679 | [C][C@@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1] |
CSCc1ccccc1[C@H](O)c1cc(C)cc(Br)c1 | 327,485,815 | [C][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2] |
Cn1nc(Br)c(CNC(=O)N[C@H]2C[C@@H]2C(=O)O)n1 | 2,219,791,414 | [C][N][N][=C][Branch1][C][Br][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][=N][Ring1][P] |
CC(C)[C@@H](C)C(=O)NC[C@@H](CO)NC(=O)CCn1cncn1 | 1,370,799,076 | [C][C][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] |
C[C@H]1CN(C[C@H]2NCCC[C@H]2C)[C@H](C)CN1C | 2,216,192,611 | [C][C@H1][C][N][Branch1][O][C][C@H1][N][C][C][C][C@H1][Ring1][=Branch1][C][C@H1][Branch1][C][C][C][N][Ring1][#C][C] |
CC(C)(C)OC(=O)NC1CC2(CC[C@]2(O)c2cn(C(F)F)cn2)C1 | 2,248,804,841 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][C][C][C@][Ring1][Ring2][Branch1][C][O][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][C][=N][Ring1][Branch2][C][Ring1][S] |
Cc1cccc(O[C@H](C)C(=O)NNC(=O)c2cnc3ccc(F)cc3c2)c1C | 758,076,323 | [C][C][=C][C][=C][C][Branch2][Ring1][P][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][=C][N][=C][C][=C][C][Branch1][C][F][=C][C][Ring1][#Branch1][=C][Ring1][O][=C][Ring2][Ring1][#Branch2][C] |
CCN(CCNC(=O)c1ncoc1C1CC1)C(=O)[C@@H]1C[C@H]1C1CCC1 | 1,388,434,417 | [C][C][N][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][N][=C][O][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C@H1][Ring1][Ring1][C][C][C][C][Ring1][Ring2] |
CCN(C(=O)[C@@H](C)OCC(C)C)[C@H]1CCN(C(=O)CC(C)(C)C)C1 | 1,416,145,838 | [C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][C][Branch1][C][C][C][C@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
CCc1nnc(N2CCN(C(=O)OC(C)(C)C)CC2)n1C[C@H](C)Oc1ccccc1OC | 1,513,908,481 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][N][Ring2][Ring1][C][C][C@H1][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] |
CNC(=O)c1cccnc1NCC[C@H](C)N(C)Cc1ccccc1 | 80,671,534 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C@H1][Branch1][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(C(=O)NC2CCN(C3CCN(C(=O)c4cnc(C(C)(C)C)cn4)CC3)CC2)COC1 | 1,833,140,024 | [C][C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring2][Ring1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=N][Ring1][#Branch2][C][C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2][C][O][C][Ring2][Ring1][#C] |
Cc1ccc(F)c([C@@H](NN)c2cc(F)ccc2Br)n1 | 2,229,644,132 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][C][C@@H1][Branch1][Ring1][N][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Br][=N][Ring2][Ring1][C] |
COC[C@]1(C)C[C@@H]1CO[C@@H](C)CCN | 2,241,616,592 | [C][O][C][C@][Branch1][C][C][C][C@@H1][Ring1][Ring2][C][O][C@@H1][Branch1][C][C][C][C][N] |
COC(=O)c1cccc(NNC(=O)c2ccc(N(C)c3ccccc3)nc2)c1 | 780,796,992 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=N][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][=C][=C][Ring2][Ring1][Branch2] |
O=C(NNS(=O)(=O)c1cc(Br)sc1Cl)[C@@H]1COCCO1 | 771,150,264 | [O][=C][Branch2][Ring1][Branch1][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Br][S][C][=Ring1][=Branch1][Cl][C@@H1][C][O][C][C][O][Ring1][=Branch1] |