smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
C/C=C(/C)C(=O)N[C@H](CNC(=O)c1cc(C)cc(OC)c1C)C1CC1 | 1,524,470,735 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][C][C][C][Ring1][Ring1] |
Cc1ccc(Br)cc1NC(=O)[C@@H]1CCCN(c2ncccc2C(F)(F)F)C1 | 71,933,092 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][S] |
C=C(Cl)CNCC1CCN(C(=O)Cc2ccnn2C)CC1 | 1,205,114,068 | [C][=C][Branch1][C][Cl][C][N][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][#C] |
COC(=O)C1(NC(=O)c2cnn(-c3ccc(F)cc3F)c2C)CCS(=O)(=O)CC1 | 548,844,274 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Ring1][=N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring2][Ring1][=Branch2] |
CNC[C@H](COC)OC[C@@H]1CC[C@H]2C[C@H]2C1 | 1,916,395,759 | [C][N][C][C@H1][Branch1][Ring2][C][O][C][O][C][C@@H1][C][C][C@H1][C][C@H1][Ring1][Ring1][C][Ring1][#Branch1] |
C#C[C@@H](NC(=O)C(=O)NCc1cn2ccsc2n1)[C@H]1CCCO1 | 785,585,489 | [C][#C][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C@H1][C][C][C][O][Ring1][Branch1] |
COc1ccc2c(c1)C[C@@H]1CNC(C)(C)CN1C2 | 527,422,881 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C@@H1][C][N][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C][Ring1][=N] |
O[C@@H]1CC[C@H](F)C[C@@H]1OCCCN1CCCC1 | 2,250,153,986 | [O][C@@H1][C][C][C@H1][Branch1][C][F][C][C@@H1][Ring1][#Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1] |
CO[C@@H](C)c1noc(COCCCCCN)n1 | 2,003,660,674 | [C][O][C@@H1][Branch1][C][C][C][=N][O][C][Branch1][=Branch2][C][O][C][C][C][C][C][N][=N][Ring1][=N] |
CC(=O)N1CCCN(c2ccc(F)cc2NC(=O)NC[C@H]2N(C)CCCC2(C)C)CC1 | 448,074,288 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring2][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C@H1][N][Branch1][C][C][C][C][C][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring2][Ring1][N] |
C[C@H](N)[C@]1(C)CCN1CC[C@H]1OCC[C@H]1C | 1,978,174,927 | [C][C@H1][Branch1][C][N][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][C@H1][O][C][C][C@H1][Ring1][Branch1][C] |
C#CCOc1cccc(NC(=O)C(=O)NCc2cnnn2CC)c1 | 861,923,232 | [C][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][=C][N][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][Ring2] |
CC(C)c1cnc(CN2CCn3nncc3C2)o1 | 2,066,533,282 | [C][C][Branch1][C][C][C][=C][N][=C][Branch1][#C][C][N][C][C][N][N][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][O][Ring1][#C] |
CNC(C)(C)C(=O)NCc1ccnc(C)c1 | 391,272,165 | [C][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1] |
CC(C)Cc1nnc(N2CCN3C(=O)CC[C@@H]3C2)n1CCCc1ccnc(C(C)(C)C)n1 | 1,741,481,711 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][P][N][C][C][N][C][=Branch1][C][=O][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch2][N][Ring1][#C][C][C][C][C][=C][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][#Branch2] |
CC[C@H](F)C(=O)NC[C@H](C)CNCc1cc(=O)oc2cc(C)ccc12 | 1,267,998,823 | [C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][C][C][N][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][N][Ring1][#Branch1] |
CCSCC[C@@H](C)N/C=C\C(=O)OC | 388,735,974 | [C][C][S][C][C][C@@H1][Branch1][C][C][N][/C][=C][\C][=Branch1][C][=O][O][C] |
O=C(NNc1cccc(C(=O)O)c1)N[C@@H]1C[C@H]2CC[C@@H]1N2 | 1,608,482,777 | [O][=C][Branch2][Ring1][C][N][N][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][N][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1] |
CO[C@@H]1CN(c2nnc(CNC(=O)c3cccs3)n2CC[C@@H]2CCCCO2)CC[C@@H]1C | 1,619,532,224 | [C][O][C@@H1][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][=C][C][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C@@H1][Ring2][Ring1][N][C] |
Cc1ccc(F)c(C(=O)N2CCOC[C@@]3(CN(C(=O)c4cc5n(n4)CCC5)CCO3)C2)c1 | 1,837,095,638 | [C][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring2][=C][C][=Branch1][C][=O][N][C][C][O][C][C@@][Branch2][Ring1][=N][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][Ring1][=Branch1][C][C][O][Ring1][S][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#C] |
CC(C)[C@@H](Oc1ccc(N)cc1I)[C@@H](C)N | 1,992,486,974 | [C][C][Branch1][C][C][C@@H1][Branch1][=C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][I][C@@H1][Branch1][C][C][N] |
FC(F)c1n[nH]c(=N[C@@H]2C[C@@H]3OCC[C@H]32)s1 | 1,938,645,754 | [F][C][Branch1][C][F][C][=N][NH1][C][=Branch1][=N][=N][C@@H1][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1][S][Ring1][=N] |
COc1ccc(/C=C/C(=O)N2CCC[C@@H]2C(=O)Nc2ccc(NC(C)=O)cc2)cc1OC | 1,859,093,921 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][/C][=C][/C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][N][O][C] |
O=C(O)[C@]12C[C@H]1CN(c1nccnc1C1CC1)C2 | 700,251,038 | [O][=C][Branch1][C][O][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][=C][C][=N][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][#C] |
C[C@](CN)(Oc1ncc(F)cc1F)C(F)F | 1,983,162,126 | [C][C@][Branch1][Ring1][C][N][Branch1][=C][O][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][F] |
CN(Cc1nn[nH]n1)C(=O)C1CC2(CCCC2)C1 | 1,912,617,690 | [C][N][Branch1][=Branch2][C][C][N][=N][NH1][N][=Ring1][Branch1][C][=Branch1][C][=O][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][Branch2] |
Cc1cc(/C=C/C(=O)NC[C@@]23CCCO[C@@H]2CCN(C(=O)Cc2nnc(C)s2)C3)no1 | 1,779,435,012 | [C][C][=C][C][Branch2][Ring2][=Branch2][/C][=C][/C][=Branch1][C][=O][N][C][C@@][C][C][C][O][C@@H1][Ring1][=Branch1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=N][O][Ring2][Ring1][=C] |
C[C@@H](CCCCNC(=O)CC1=CCCCC1)NC(=O)c1cnccn1 | 1,739,316,167 | [C][C@@H1][Branch2][Ring1][Ring1][C][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] |
C1C[C@@H](CNC[C@H]2CCN2C2CC2)CS1 | 691,828,309 | [C][C][C@@H1][Branch1][#C][C][N][C][C@H1][C][C][N][Ring1][Ring2][C][C][C][Ring1][Ring1][C][S][Ring1][#C] |
COC[C@H](C)C(=O)NC[C@@H]1CCCCCN1C(=O)c1ccccc1C | 1,487,127,266 | [C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] |
C[C@H](NC(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)Nc2ccc(-c3cccc(F)c3)c(F)c2)C1 | 753,051,972 | [C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Branch1][C][F][=C][Ring1][=C][C][Ring2][Ring1][=Branch1] |
COCCNC(=S)Nc1cc(C)ccc1N | 242,830,425 | [C][O][C][C][N][C][=Branch1][C][=S][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N] |
Brc1nnc([C@@H]2CCCNC2)s1 | 214,485,795 | [Br][C][=N][N][=C][Branch1][=Branch2][C@@H1][C][C][C][N][C][Ring1][=Branch1][S][Ring1][O] |
COc1ccc(CN2CC(N(C)C(=O)CC[C@H]3CCCO3)C2)cc1C | 1,407,043,588 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][#C][C][=C][Ring2][Ring1][=Branch1][C] |
C[C@]1(C(=O)NCC2(NCc3csnn3)CC2)CCNC1=O | 1,323,542,515 | [C][C@][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][N][C][C][=C][S][N][=N][Ring1][Branch1][C][C][Ring1][#Branch2][C][C][N][C][Ring2][Ring1][Ring1][=O] |
C[C@H](N(C)C(=O)[C@@]1(C)C=CCN1)C(F)(F)F | 2,211,745,778 | [C][C@H1][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][C][C][C][=C][C][N][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] |
CCCc1[nH]ccc1C(=O)N[C@@H]1CCC[C@H]1CNC(=O)C1(CF)CC1 | 1,376,433,244 | [C][C][C][C][NH1][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][F][C][C][Ring1][Branch1] |
CCn1ccc(C(=O)N2CC(CCOC)C2)n1 | 648,929,014 | [C][C][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][C][C][O][C][C][Ring1][Branch2][=N][Ring1][#C] |
CO[C@@]1(COCC=CCl)CCCNC1 | 1,884,344,237 | [C][O][C@@][Branch1][#Branch1][C][O][C][C][=C][Cl][C][C][C][N][C][Ring1][N] |
Cc1ncnc(CNCC[C@@H]2OCC[C@H]2C)c1C | 2,085,674,109 | [C][C][=N][C][=N][C][Branch1][=N][C][N][C][C][C@@H1][O][C][C][C@H1][Ring1][Branch1][C][=C][Ring1][S][C] |
CCOCCN1CC2(C[C@@H](NC(=O)Cc3nnc(C)o3)CO2)C1 | 1,733,794,745 | [C][C][O][C][C][N][C][C][Branch2][Ring1][=Branch2][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1][C][O][Ring1][#C][C][Ring2][Ring1][C] |
CN[C@H](CCN1C[C@H](CO)C[C@H]1C)c1ccccc1Br | 2,156,549,300 | [C][N][C@H1][Branch1][#C][C][C][N][C][C@H1][Branch1][Ring1][C][O][C][C@H1][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] |
C[C@@H](CC(C)(C)O)Nc1ccc2nncn2c1 | 1,997,400,348 | [C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][N][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2] |
C[C@@H]1[C@H](C(F)(F)F)CCCN1CCCN | 414,757,574 | [C][C@@H1][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][C][N][Ring1][#Branch2][C][C][C][N] |
CCN1C[C@@H]2CC[C@H](NC(=O)C3(C(F)(F)F)CCOCC3)C[C@H]2C1 | 1,425,371,047 | [C][C][N][C][C@@H1][C][C][C@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][C][O][C][C][Ring1][#Branch2][C][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1] |
CC(C)(C)/C=C\C(=O)N1C[C@H](NC(=O)c2cccnc2)C(C)(C)C1 | 1,286,224,910 | [C][C][Branch1][C][C][Branch1][C][C][/C][=C][\C][=Branch1][C][=O][N][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][S] |
O=C(O)[C@@H]1CN([C@H]2C[C@@H]3C[C@H]2[C@H]2C[C@@H]32)CC12CC2 | 2,309,565,780 | [O][=C][Branch1][C][O][C@@H1][C][N][Branch1][#C][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C@H1][C][C@@H1][Ring1][=Branch1][Ring1][Ring1][C][C][Ring1][=N][C][C][Ring1][Ring1] |
Cn1cc(C(=O)Nc2cccc(OC(=O)c3cnc4c(c3)c(C(F)(F)F)nn4C)c2)cn1 | 1,358,226,439 | [C][N][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][S][O][C][=Branch1][C][=O][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1][C][=N][Ring2][Ring1][#C] |
N[C@@]1(c2cnc3cccnn23)C[C@H]2C=C[C@H]1C2 | 2,004,716,308 | [N][C@@][Branch1][=C][C][=C][N][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][=Branch1][C][C@H1][C][=C][C@H1][Ring1][#C][C][Ring1][Branch1] |
CN(C)S(=O)(=O)CCCOc1ccccc1SC(F)(F)F | 133,786,092 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H]1CC[C@H](NC(=O)c2cn(C)c(O)n2)CN1c1ccnc(C#N)n1 | 1,039,804,066 | [C][C@@H1][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][Branch1][C][O][=N][Ring1][#Branch1][C][N][Ring1][S][C][=C][C][=N][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2] |
COCCC(=O)N[C@]1(CO)CCCN(CCc2cnn(C)c2)C1 | 1,446,996,047 | [C][O][C][C][C][=Branch1][C][=O][N][C@][Branch1][Ring1][C][O][C][C][C][N][Branch1][=N][C][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][S] |
CS(=O)(=O)CCSC[C@](N)(C(=O)O)C1CCOCC1 | 2,143,041,078 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][S][C][C@][Branch1][C][N][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][O][C][C][Ring1][=Branch1] |
C[C@@H](CO)O[C@H](C)CC1C[C@@H]2CC[C@H](C1)N2 | 1,902,022,165 | [C][C@@H1][Branch1][Ring1][C][O][O][C@H1][Branch1][C][C][C][C][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][N][Ring1][=Branch1] |
COc1ccc(=N)[nH]c1NCC(F)(F)C1CC1 | 2,007,301,969 | [C][O][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1][N][C][C][Branch1][C][F][Branch1][C][F][C][C][C][Ring1][Ring1] |
O=C(Oc1ccc(F)c(Br)c1)c1cccc2ncnn12 | 753,504,071 | [O][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Br][=C][Ring1][Branch2][C][=C][C][=C][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1] |
CN[C@H]([C@H](C)C(C)C)C(C)(C)[C@@H]1CCCCN1C(=O)OC(C)(C)C | 2,300,674,027 | [C][N][C@H1][Branch1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C[C@@H]1C[C@H]1CCN[C@]1(C(=O)O)C[C@H]2COC[C@@H]21 | 2,304,924,795 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][C][N][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][C][O][C][C@@H1][Ring1][Branch1][Ring1][#Branch2] |
COC(=O)[C@H]1CCN[C@H](c2cnc(C)nc2C)C1 | 259,760,709 | [C][O][C][=Branch1][C][=O][C@H1][C][C][N][C@H1][Branch1][=N][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][Ring1][=C] |
CCC(=CCN1C[C@H]2COC[C@H]1C2)C(=O)OC | 2,249,911,107 | [C][C][C][=Branch1][#C][=C][C][N][C][C@H1][C][O][C][C@H1][Ring1][#Branch1][C][Ring1][=Branch1][C][=Branch1][C][=O][O][C] |
C[C@@H](C1CC1)N(C(=O)CS[C@H](C)c1nc(-c2cccc(C(F)(F)F)c2)no1)C1CC1 | 476,190,058 | [C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][S][C@H1][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][O][Ring1][#C][C][C][C][Ring1][Ring1] |
Cc1cc(C)cc(CNCCN(C)C(=O)[C@H]2CCN(C)[C@@H](C)C2)c1 | 1,731,943,102 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][N][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][#Branch1] |
O=C(c1ccc2c(c1)OCCCO2)N1[C@H](CO)C[C@@H]2CCCC[C@@H]21 | 2,063,782,815 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2][N][C@H1][Branch1][Ring1][C][O][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][Ring1][O] |
COc1cc(Cl)cc(C(=O)NCCCN(C)C(=O)CC2CC2)c1 | 1,283,631,017 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] |
CCCC1CCC(O)([C@H](C[C@H](C)COCc2ccccc2)NC)CC1 | 2,030,750,402 | [C][C][C][C][C][C][C][Branch1][C][O][Branch2][Ring1][=Branch1][C@H1][Branch1][P][C][C@H1][Branch1][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][Ring2][Ring1][=Branch1] |
COC(=O)c1ccc(CC(=O)N2CC[C@H](CNC(=O)[C@H](C)O)[C@H]2c2cccnc2)cc1 | 1,812,861,536 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][N][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C@H1][Ring1][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][O] |
CCn1cc(C(=O)Cc2ccccc2CN)nn1 | 707,758,146 | [C][C][N][C][=C][Branch1][S][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=N][Ring1][S] |
Cc1ccc(C)c(CN[C@H](CNC(=O)[C@H]2CCCCO2)C2CC2)c1 | 1,389,614,873 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch2][C][N][C@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][O][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
CNC(=O)CCCO[C@@H]1CC(C)(C)CC[C@H]1O | 1,998,803,853 | [C][N][C][=Branch1][C][=O][C][C][C][O][C@@H1][C][C][Branch1][C][C][Branch1][C][C][C][C][C@H1][Ring1][Branch2][O] |
CCCCCCn1cc(S(=O)(=O)N2CCC(C3(C)OCCO3)CC2)c(O)nc1=O | 769,666,959 | [C][C][C][C][C][C][N][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][O][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][O][=N][C][Ring2][Ring1][=Branch1][=O] |
COC(=O)c1nc(N)c2cccc(Cl)c2n1 | 260,414,731 | [C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][N][=C][C][=C][C][=C][Branch1][C][Cl][C][Ring1][#Branch1][=N][Ring1][N] |
CCCCCC(=O)N1CC2(CCCN(C(=O)c3nccs3)C2)C1 | 1,286,342,911 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=N][C][Ring1][S] |
CC[C@@H](N)[C@@](C)(O)C1CCC(OC)CC1 | 1,927,902,820 | [C][C][C@@H1][Branch1][C][N][C@@][Branch1][C][C][Branch1][C][O][C][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2] |
COC[C@H](N)c1c(F)ccc(C)c1F | 116,924,438 | [C][O][C][C@H1][Branch1][C][N][C][=C][Branch1][C][F][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][F] |
CC(=O)N[C@@H](CS(=O)(=O)Cc1c(Cl)ncn1C)C(=O)O | 2,168,232,153 | [C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][N][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][O] |
Cc1nc(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)c(C)s1 | 269,766,140 | [C][C][=N][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][C][C][Ring1][=C][=C][Branch1][C][C][S][Ring2][Ring1][=Branch1] |
Cc1ccoc1CNC(=O)[C@H]1CCN[C@H]1C1CC1 | 2,253,694,499 | [C][C][C][=C][O][C][=Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][N][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
CC(C)Cc1nnc(N2CC=CCC2)n1CC1([S@@](C)=O)CCC1 | 1,649,546,017 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][=Branch2][N][C][C][=C][C][C][Ring1][=Branch1][N][Ring1][O][C][C][Branch1][=Branch1][S@@][Branch1][C][C][=O][C][C][C][Ring1][#Branch1] |
COCCO[C@@H](C)c1nnc(N(C)Cc2scnc2C)n1C[C@@H]1CSCCS1 | 1,504,942,402 | [C][O][C][C][O][C@@H1][Branch1][C][C][C][=N][N][=C][Branch1][=C][N][Branch1][C][C][C][C][S][C][=N][C][=Ring1][Branch1][C][N][Ring1][=C][C][C@@H1][C][S][C][C][S][Ring1][=Branch1] |
Cc1ccc(C(=O)NC[C@@H](C)CNCCN2CCNC2=O)nn1 | 1,319,186,676 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][C][C][N][C][C][N][C][Ring1][Branch1][=O][N][=N][Ring2][Ring1][=Branch1] |
C[C@H](COc1cc(C=O)ccn1)N(C)C | 1,974,620,868 | [C][C@H1][Branch1][#C][C][O][C][=C][C][Branch1][Ring1][C][=O][=C][C][=N][Ring1][Branch2][N][Branch1][C][C][C] |
CCN(CCCNC(=O)[C@@H]1CCC(C)=C(C)C1)C(=O)c1c[nH]nc1C | 1,720,606,137 | [C][C][N][Branch2][Ring1][#Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][C] |
CCC[C@@H](O)[C@@H](N)c1ccc(O)c(OC)c1 | 95,816,542 | [C][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
C[C@H](NC(=O)NCCN1CCN(C)C(C)(C)C1)c1cccc(S(=O)(=O)N(C)C)c1 | 441,881,179 | [C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][N][C][C][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N] |
CCCCN(C[C@@H](NC)C1CCCCCC1)C(=O)OC(C)(C)C | 1,938,502,656 | [C][C][C][C][N][Branch1][S][C][C@@H1][Branch1][Ring1][N][C][C][C][C][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
NCC1CC(CNC(=O)C2C[C@H]3C[C@@H]3C2)C1 | 1,980,315,518 | [N][C][C][C][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][=C] |
CC(C)N(C[C@@H](C)O)C[C@]12CO[C@](CF)(C1)C2 | 2,023,874,911 | [C][C][Branch1][C][C][N][Branch1][#Branch1][C][C@@H1][Branch1][C][C][O][C][C@][C][O][C@][Branch1][Ring1][C][F][Branch1][Ring2][C][Ring1][#Branch1][C][Ring1][Branch2] |
C[C@@H]1[C@H](N2C[C@@H]3CCS(=O)(=O)[C@@H]3C2)CCC[C@@]1(N)CO | 2,175,802,784 | [C][C@@H1][C@H1][Branch2][Ring1][Ring1][N][C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][Ring1][#Branch2][C][C][C][C@@][Ring1][S][Branch1][C][N][C][O] |
C[C@H](N)CN(C(=O)NC1(C)CCC1)C1CC1 | 1,988,452,627 | [C][C@H1][Branch1][C][N][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1] |
O=C(NCC1[C@@H]2CC[C@@H]12)[C@H]1C[C@H]2CNC[C@H](C2)C1 | 2,258,596,514 | [O][=C][Branch1][N][N][C][C][C@@H1][C][C][C@@H1][Ring1][Branch1][Ring1][Ring2][C@H1][C][C@H1][C][N][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2] |
C=CC(C)(C)CC(=O)N[C@@H](C)C[C@@H](C)NCc1cn(C)nn1 | 1,134,456,645 | [C][=C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][N][C][C][=C][N][Branch1][C][C][N][=N][Ring1][=Branch1] |
C[C@@H](CNCC(=O)NC(C)(C)C)N(C)C(=O)Cn1cnnn1 | 1,367,349,225 | [C][C@@H1][Branch1][P][C][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1] |
Cc1ccc([C@@H](C(C)C)n2nc(C3CC3)c(CN)c2Cl)cc1C | 2,079,126,226 | [C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][Ring1][C][N][=C][Ring1][#Branch2][Cl][C][=C][Ring2][Ring1][Branch1][C] |
C1CN(C[C@H]2CCNC23CC3)[C@@]2(C1)CCOC2 | 1,998,277,629 | [C][C][N][Branch1][=N][C][C@H1][C][C][N][C][Ring1][Branch1][C][C][Ring1][Ring1][C@@][Branch1][Ring2][C][Ring1][=N][C][C][O][C][Ring1][=Branch1] |
COC[C@]1(C)C[C@@]1(N)Cc1cc(C)nc(C)n1 | 2,248,653,528 | [C][O][C][C@][Branch1][C][C][C][C@@][Ring1][Ring2][Branch1][C][N][C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][C][=N][Ring1][Branch2] |
Cc1nnc(CC(=O)N2CCO[C@@]3(COCCN(C(=O)c4cccc5ccoc45)C3)C2)o1 | 1,836,026,948 | [C][C][=N][N][=C][Branch2][Ring2][#C][C][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][=C][C][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][C][=C][O][C][Ring1][=Branch2][=Ring1][Branch1][C][Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][O][Ring2][Ring1][#C] |
CCN(CCNC[C@H](OC)C1CCCC1)C(=O)[C@H]1Cc2ccccc21 | 1,715,755,962 | [C][C][N][Branch1][P][C][C][N][C][C@H1][Branch1][Ring1][O][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][Branch2] |
Oc1nc2ccc(NCCn3ccnc3)cc2[nH]1 | 2,222,233,161 | [O][C][=N][C][=C][C][=C][Branch1][O][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][=C][NH1][Ring1][P] |
c1cnc2[nH]cc(CNCCc3ccno3)c2c1 | 2,066,405,676 | [C][=C][N][=C][NH1][C][=C][Branch1][N][C][N][C][C][C][=C][C][=N][O][Ring1][Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] |
C[C@H]1C([C@]2(OCC(=O)O)[C@H]3C[C@@H]2CN(C(=O)OC(C)(C)C)C3)[C@@H]1C | 2,251,957,267 | [C][C@H1][C][Branch2][Ring2][Ring2][C@][Branch1][Branch2][O][C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Ring1][=Branch2][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][C@@H1][Ring2][Ring1][=Branch1][C] |