smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCNC[C@@H](C)C(=O)NCCC1CC=CC1 | 724,171,310 | [C][C][N][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][Ring1][Branch1] |
Cc1ccnc(NC(=O)N[C@@H]2C[C@H]3CC[C@H]2O3)c1 | 248,429,604 | [C][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1][=C][Ring1][P] |
CN(C)[C@@H]1CC[C@@H]1N[C@@H]1CCC[C@@H]2CN(C(=O)OC(C)(C)C)C[C@@H]21 | 1,996,062,271 | [C][N][Branch1][C][C][C@@H1][C][C][C@@H1][Ring1][Ring2][N][C@@H1][C][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][Ring1][S] |
C/C(=C/C(=O)NNC(=O)COc1ccc(C)c(C)c1)C(C)(C)C | 742,471,507 | [C][/C][=Branch2][Ring1][N][=C][/C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C] |
O=C(C[C@@H]1CC[C@@H]2C[C@H]1CO2)[C@H]1[C@H]2OCC[C@@H]21 | 2,298,295,695 | [O][=C][Branch1][=C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][O][Ring1][Branch1][C@H1][C@H1][O][C][C][C@@H1][Ring1][Branch1][Ring1][=Branch1] |
CS(=O)(=O)c1c(Cl)cccc1NC(=O)c1ccc(-c2ccc(Cl)cc2)cc1F | 741,972,116 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][F] |
C#CCNC(=O)CC(=O)N1C[C@@H](NCc2ccc(OC)nc2)[C@H](C)C1 | 1,214,472,678 | [C][#C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][N][C][C][=C][C][=C][Branch1][Ring1][O][C][N][=C][Ring1][Branch2][C@H1][Branch1][C][C][C][Ring1][S] |
CC(=O)[C@]1(C)CCN1C(=O)c1cncc(C)c1 | 1,974,011,740 | [C][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][C][=C][Ring1][#Branch1] |
CCOC(=O)[C@@H]1C[C@@H]1CN1CCCCCO1 | 1,937,126,853 | [C][C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Ring1][Ring1][C][N][C][C][C][C][C][O][Ring1][#Branch1] |
CN(CC(=O)O)C(=O)C[C@H]1CCC12CCC2 | 1,969,149,977 | [C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][C][C@H1][C][C][C][Ring1][Ring2][C][C][C][Ring1][Ring2] |
Cc1[nH]c2c(C(=O)N3CC(N(C)C(=O)CCCF)C3)cccc2c1C | 1,286,032,422 | [C][C][NH1][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][F][C][Ring1][N][C][=C][C][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][#Branch1][C] |
COC(=O)C1=CC[C@H](Nc2nccnc2F)C1 | 858,692,013 | [C][O][C][=Branch1][C][=O][C][=C][C][C@H1][Branch1][O][N][C][=N][C][=C][N][=C][Ring1][=Branch1][F][C][Ring1][=N] |
O=C(N[C@@H]1CCCN(Cc2ccc(F)cc2F)C1=O)N1CC[C@@H](O)[C@H](C2CCCC2)C1 | 1,680,275,957 | [O][=C][Branch2][Ring1][#Branch2][N][C@@H1][C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][#C][=O][N][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][N] |
CCn1c(N2CCCN(C(C)(C)C)CC2)nnc1[C@@]1(C)CCCO1 | 651,526,735 | [C][C][N][C][Branch2][Ring1][Ring2][N][C][C][C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][O][=N][N][=C][Ring1][S][C@@][Branch1][C][C][C][C][C][O][Ring1][=Branch1] |
CCc1ccc(CNC(=O)[C@@H]2C[C@H]3CC[C@@H]2N3)o1 | 2,312,452,280 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][N][Ring1][Branch1][O][Ring1][S] |
C[C@H](CN)CCN(C)[C@@H]1CC[C@]12CCCO2 | 1,976,841,830 | [C][C@H1][Branch1][Ring1][C][N][C][C][N][Branch1][C][C][C@@H1][C][C][C@][Ring1][Ring2][C][C][C][O][Ring1][Branch1] |
O=C(O)CCCN(Cc1ccccc1)C(=O)N1CC[C@@H]1C(F)F | 1,981,129,909 | [O][=C][Branch1][C][O][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][Branch1][C][F][F] |
O=C(NCC[C@@H]1CC[C@@H]2C[C@H]12)C(=O)N(Cc1ccc(F)cc1)C1CC1 | 1,334,414,698 | [O][=C][Branch1][=C][N][C][C][C@@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
C=C/C(C)=C/CC(=O)N1CCC(C)(NCCO[C@@H]2CC2(F)F)CC1 | 1,649,459,244 | [C][=C][/C][Branch1][C][C][=C][/C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][=C][N][C][C][O][C@@H1][C][C][Ring1][Ring1][Branch1][C][F][F][C][C][Ring1][S] |
C[C@H]1C[C@@H]1CN(C)C(=O)c1ccc(F)cn1 | 1,925,775,486 | [C][C@H1][C][C@@H1][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1] |
CCN(CCCNC(=O)c1ccc(Cl)o1)Cc1conc1C | 1,566,540,831 | [C][C][N][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1][C][C][=C][O][N][=C][Ring1][Branch1][C] |
O=C(c1cncc2ncnn12)[C@H]1CC[C@@H](F)C1 | 1,945,231,017 | [O][=C][Branch1][=C][C][=C][N][=C][C][=N][C][=N][N][Ring1][=Branch2][Ring1][Branch1][C@H1][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1] |
C[C@H]([C@@H]1CC[C@@H](N)C1)N1CC[C@@H](O)C1(C)C | 1,993,729,836 | [C][C@H1][Branch1][O][C@@H1][C][C][C@@H1][Branch1][C][N][C][Ring1][=Branch1][N][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][Branch1][C][C][C] |
COc1ccc(NC(=O)CN2CCC[C@H]2c2nc(C)co2)c(OC)c1 | 1,850,424,288 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][C][C][C@H1][Ring1][Branch1][C][=N][C][Branch1][C][C][=C][O][Ring1][=Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] |
CCN(C(=O)C(=O)NCC(C)(C)c1ccc(OC)c(OC)c1)[C@H](C)CS(C)(=O)=O | 557,800,788 | [C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
CC[C@@H]1N[C@H](CC)N(CC2[C@@H](C)[C@@H]2C)C1=O | 1,895,728,420 | [C][C][C@@H1][N][C@H1][Branch1][Ring1][C][C][N][Branch1][O][C][C][C@@H1][Branch1][C][C][C@@H1][Ring1][Ring2][C][C][Ring1][=N][=O] |
CC#CCCCC(=O)NCC1CCN(Cc2nc(O)n[nH]2)CC1 | 1,224,157,349 | [C][C][#C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][C][Ring1][=N] |
C[C@H]1C[C@H](CO)CN(C(=O)NC[C@@H]2CC=CC[C@H]2C(F)(F)F)C1 | 876,152,774 | [C][C@H1][C][C@H1][Branch1][Ring1][C][O][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][C][=C][C][C@H1][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch1] |
CC(C)CNC(=O)C(=O)NC[C@@H]1CCN(C(=O)c2[nH]nc3ncccc23)[C@@H]1c1cccnc1 | 1,808,440,627 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@@H1][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][NH1][N][=C][N][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1][C@@H1][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] |
Cn1nnc(Br)c1CN[C@@](C)(C(=O)O)[C@H]1CCN1 | 2,326,483,324 | [C][N][N][=N][C][Branch1][C][Br][=C][Ring1][=Branch1][C][N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][C][C][N][Ring1][Ring2] |
CCN(CCC(F)(F)F)C(=O)N[C@H](C)Cc1c(C)nn(C)c1C | 608,457,969 | [C][C][N][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
c1cn(C2CC2)c(CNC2=NCCCC2)n1 | 1,937,489,302 | [C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][O][C][N][C][=N][C][C][C][C][Ring1][=Branch1][=N][Ring1][S] |
Cc1ccc(NC(=O)CCNc2cc(N3CCCCC3)ncn2)nc1 | 112,078,379 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][=N][Ring1][N][N][=C][Ring2][Ring1][Branch2] |
CCN1C(=O)[C@H](C)N[C@]1(C)c1csc(C)n1 | 381,342,464 | [C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C@][Ring1][#Branch1][Branch1][C][C][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1] |
CCCN[C@H](c1nncn1C)[C@@H](C)CCCNC(=O)OC(C)(C)C | 407,557,993 | [C][C][C][N][C@H1][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C@@H1][Branch1][C][C][C][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
C/C(=C/C(=O)NCCN(C)C(=O)C[C@@H]1NC(=O)NC1=O)C1CC1 | 1,721,064,737 | [C][/C][=Branch2][Ring1][=N][=C][/C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][N][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][C][C][Ring1][Ring1] |
O=S(=O)(CC1CCNCC1)N1CC2(CC[C@@H](CO)O2)C1 | 2,361,866,820 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][C][C][N][C][C][Ring1][=Branch1][N][C][C][Branch1][O][C][C][C@@H1][Branch1][Ring1][C][O][O][Ring1][#Branch1][C][Ring1][#Branch2] |
CCCS(=O)(=O)N1CCCc2cc(NS(=O)(=O)c3c(F)cccc3F)ccc21 | 38,700,403 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][C][=C][Ring2][Ring1][C][Ring2][Ring1][=Branch1] |
O=S(=O)(NCc1nnc2ccc(C(F)(F)F)cn12)c1[nH]cnc1Br | 1,666,223,456 | [O][=S][=Branch1][C][=O][Branch2][Ring1][#Branch2][N][C][C][=N][N][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][N][Ring1][=N][Ring1][#Branch2][C][NH1][C][=N][C][=Ring1][Branch1][Br] |
Cc1nnc(Sc2nc3ccc(F)cc3s2)n1C1CCCCC1 | 1,184,702,583 | [C][C][=N][N][=C][Branch2][Ring1][C][S][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][Ring1][S][C][C][C][C][C][C][Ring1][=Branch1] |
O=C(NC[C@@H]1C=CCCC1)[C@H]1CCN[C@H]1C1CC1 | 2,253,750,188 | [O][=C][Branch1][O][N][C][C@@H1][C][=C][C][C][C][Ring1][=Branch1][C@H1][C][C][N][C@H1][Ring1][Branch1][C][C][C][Ring1][Ring1] |
C[C@@]1([C@@H](O)CC2CC(F)(F)C2)CCCN1 | 1,929,701,289 | [C][C@@][Branch2][Ring1][C][C@@H1][Branch1][C][O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][C][C][C][N][Ring1][=C] |
CC(C)N(CCN(C)C(=O)c1cccs1)C(=O)[C@H]1C[C@@H]1C(F)F | 1,405,690,626 | [C][C][Branch1][C][C][N][Branch2][Ring1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][Branch1][C][F][F] |
CO[C@H](C(C)C)[C@H](O)[C@@H](C(=O)O)C1CC1 | 1,957,751,693 | [C][O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1] |
COc1ccnc(C(=O)[C@H](C)C(C)C)n1 | 1,958,008,003 | [C][O][C][=C][C][=N][C][Branch1][=C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][C][=N][Ring1][=N] |
C#CCCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CC=C(COC)CC1 | 1,689,893,511 | [C][#C][C][C][C][C][N][C][Branch2][Ring1][Ring1][C@H1][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][N][C][C][=C][Branch1][Ring2][C][O][C][C][C][Ring1][=Branch2] |
CCC[C@@H](CC1(S(C)(=O)=O)CCC1)C(=O)O | 1,979,975,900 | [C][C][C][C@@H1][Branch2][Ring1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][C][Ring1][Branch2][C][=Branch1][C][=O][O] |
CN[C@@H](c1ccc(C)o1)[C@](C)(O)c1cncn1C | 2,048,224,596 | [C][N][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C@][Branch1][C][C][Branch1][C][O][C][=C][N][=C][N][Ring1][Branch1][C] |
C[C@H](N)C(C)(C)CC(=O)N1CC[C@H]2C=C[C@H]1C2 | 2,022,045,577 | [C][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][=C][C@H1][Ring1][#Branch1][C][Ring1][Branch1] |
Cc1cccc2oc(C(=O)NNC(=O)CCOc3ccccc3)cc12 | 1,464,584,562 | [C][C][=C][C][=C][C][O][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] |
CCCSC[C@@H](NN)c1ccn(CCC)n1 | 2,243,947,754 | [C][C][C][S][C][C@@H1][Branch1][Ring1][N][N][C][C][=C][N][Branch1][Ring2][C][C][C][N][=Ring1][Branch2] |
CC(C)NS(=O)(=O)c1c[nH]c(C(=O)OCc2cn3cc(Cl)cc(Cl)c3n2)c1 | 763,503,160 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=C][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Ring1][Branch2][=N][Ring1][O][=C][Ring2][Ring1][Ring2] |
CCc1noc([C@@H](C)N2CCN(c3nnc(C)n3CCOc3cc(C)cc(C)c3)CC2)n1 | 1,546,562,507 | [C][C][C][=N][O][C][Branch2][Ring2][N][C@@H1][Branch1][C][C][N][C][C][N][Branch2][Ring1][N][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch1][=N][Ring2][Ring1][=C] |
C#CCCCC(=O)N1C[C@H](CNC(=O)CCN2CCOCC2)[C@@H](C)C1 | 1,052,476,983 | [C][#C][C][C][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][Ring2][Ring1][C] |
CC(C)OC1(CN2CCC[C@H]2CN)CC1 | 1,931,477,429 | [C][C][Branch1][C][C][O][C][Branch1][O][C][N][C][C][C][C@H1][Ring1][Branch1][C][N][C][C][Ring1][O] |
O=C(c1c(F)ccc(O)c1F)N1CCN(S(=O)(=O)c2cccc3nsnc23)CC1 | 538,834,736 | [O][=C][Branch1][S][C][=C][Branch1][C][F][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][F][N][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=N][S][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring2][Ring1][C] |
NC[C@@]1(N2Cc3cccnc3C2)CC[C@@H]2C[C@@H]21 | 2,300,095,193 | [N][C][C@@][Branch1][=C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=Branch2][C][C][C@@H1][C][C@@H1][Ring1][Ring1][Ring1][#C] |
COC(=O)c1cc(NNC(=O)c2ccc3c(n2)CCCC3)ccc1F | 837,037,546 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring2][F] |
C[C@@H]1CCN(C(=O)OC(C)(C)C)C[C@@]1(C)N | 1,953,150,279 | [C][C@@H1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C@@][Ring1][=N][Branch1][C][C][N] |
FC1(F)CC2(CC[C@H]2N[C@H]2CNCC23CC3)C1 | 2,216,755,184 | [F][C][Branch1][C][F][C][C][Branch2][Ring1][C][C][C][C@H1][Ring1][Ring2][N][C@H1][C][N][C][C][Ring1][Branch1][C][C][Ring1][Ring1][C][Ring1][S] |
Cc1noc(CN(C)[C@@H]2CC=CCC2)n1 | 1,962,455,364 | [C][C][=N][O][C][Branch1][=C][C][N][Branch1][C][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][=N][Ring1][=C] |
C[C@]12CNC[C@H]1CN(C(=O)C[C@H]1CC[C@@H]3C[C@H]13)C2 | 2,308,137,056 | [C][C@][C][N][C][C@H1][Ring1][Branch1][C][N][Branch1][S][C][=Branch1][C][=O][C][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][Ring1][Ring1][C][Ring1][P] |
CO[C@H]1CC[C@@H](N2CC[C@@H](N)[C@@H](C)C2)CC1 | 1,976,852,691 | [C][O][C@H1][C][C][C@@H1][Branch1][#C][N][C][C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][C][Ring1][Branch2][C][C][Ring1][=C] |
CCCC[C@H](CC)NC[C@@H]1C[C@H]2CCC[C@@H]2N1C(=O)OC(C)(C)C | 2,298,838,902 | [C][C][C][C][C@H1][Branch1][Ring1][C][C][N][C][C@@H1][C][C@H1][C][C][C][C@@H1][Ring1][Branch1][N][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@@H]1CC[C@H]1CC[C@H](N)c1n[nH]cc1C | 1,988,888,518 | [C][O][C@@H1][C][C][C@H1][Ring1][Ring2][C][C][C@H1][Branch1][C][N][C][=N][NH1][C][=C][Ring1][Branch1][C] |
CCN(CCNC(=O)[C@H]1CCCC1(C)C)C(=O)c1c(C)ccn1C | 1,529,016,704 | [C][C][N][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][Ring1][=Branch1][C] |
COc1cccc2c1NC(=O)/C2=N\NC(=O)c1ccc(Br)cc1 | 59,472,661 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][Ring1][=Branch1][=N][\N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
CC[C@@H]1C[C@H]1COc1ccc(CN)nc1 | 723,090,441 | [C][C][C@@H1][C][C@H1][Ring1][Ring1][C][O][C][=C][C][=C][Branch1][Ring1][C][N][N][=C][Ring1][Branch2] |
CC[C@H]1C[C@@H]1CN(C)C(=O)c1cnn(C)c1N | 2,022,374,211 | [C][C][C@H1][C][C@@H1][Ring1][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N] |
CCSCCCN[C@@H]1CCCC[C@@H]1C(N)=O | 134,983,440 | [C][C][S][C][C][C][N][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][Branch1][C][N][=O] |
CCNC[C@@H]1CC[C@@H]1CN1CC[C@@]12CCOC2 | 2,215,732,144 | [C][C][N][C][C@@H1][C][C][C@@H1][Ring1][Ring2][C][N][C][C][C@@][Ring1][Ring2][C][C][O][C][Ring1][Branch1] |
C[C@H](CCNC(=O)[C@@H]1C[C@H](N)[C@H]2C[C@@H]21)C1CC1 | 1,906,552,160 | [C][C@H1][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@H1][Branch1][C][N][C@H1][C][C@@H1][Ring1][Ring1][Ring1][#Branch1][C][C][C][Ring1][Ring1] |
Cc1ncc(CNCC2(NC(=O)c3conc3C)CCCCC2)s1 | 1,485,454,526 | [C][C][=N][C][=C][Branch2][Ring1][O][C][N][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][O][N][=C][Ring1][Branch1][C][C][C][C][C][C][Ring1][#C][S][Ring2][Ring1][#Branch1] |
COC[C@H](Br)CCNC(=O)C1(C)CC(C(F)(F)F)C1 | 2,264,522,848 | [C][O][C][C@H1][Branch1][C][Br][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=Branch2] |
Cc1ccc2c(c1)CN(C(=O)N[C@@H]1CCCc3nn(C)cc31)CCO2 | 286,934,465 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][O][Ring2][Ring1][Branch1] |
CC[C@@H]1C[C@@H]1C(=O)NC[C@@H](CN)C(F)(F)F | 1,977,198,909 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F] |
Cc1ccc(=O)n(C(C)(C)C(=O)N2CC[C@H]3CO[C@@H](CNC(=O)c4ccc(C)o4)[C@H]3C2)n1 | 1,784,694,457 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring2][N][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@H1][C][O][C@@H1][Branch1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C@H1][Ring1][#C][C][Ring2][Ring1][Ring1][N][=Ring2][Ring1][#C] |
C[C@@H]1CN(C(=O)c2ccc3nn[nH]c3n2)C[C@@]2(CCN(CC#N)C2)O1 | 1,071,174,344 | [C][C@@H1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][N][=N][NH1][C][Ring1][Branch1][=N][Ring1][=Branch2][C][C@@][Branch1][N][C][C][N][Branch1][Ring2][C][C][#N][C][Ring1][Branch2][O][Ring2][Ring1][Branch2] |
O[C@H](C[C@H]1COCCO1)[C@@H]1CCc2cccnc21 | 1,916,604,153 | [O][C@H1][Branch1][#Branch2][C][C@H1][C][O][C][C][O][Ring1][=Branch1][C@@H1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=Branch2] |
CCN1CCCN(c2ccc(C)nc2C=O)CC1 | 2,258,928,923 | [C][C][N][C][C][C][N][Branch1][=C][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=O][C][C][Ring1][S] |
CCOC(=O)CC(=O)c1cccc(C)c1N | 261,264,437 | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N] |
C[C@@H](CN)CCOCc1cnc(N(C)C)s1 | 1,980,272,198 | [C][C@@H1][Branch1][Ring1][C][N][C][C][O][C][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][S][Ring1][Branch2] |
C[C@]12CN(Cc3ccccc3)C[C@]1(C)CN([C@H]1C[C@@H]3C[C@H]1C[C@@H]3O)C2 | 2,309,259,787 | [C][C@][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@][Ring1][N][Branch1][C][C][C][N][Branch1][=N][C@H1][C][C@@H1][C][C@H1][Ring1][Branch1][C][C@@H1][Ring1][Branch1][O][C][Ring2][Ring1][Branch2] |
CN[C@@H](CN(CC1CC1)C(=O)OC(C)(C)C)c1cnc2ncccn12 | 2,037,394,347 | [C][N][C@@H1][Branch2][Ring1][Branch2][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
CN(C)c1ncc([C@@]2(F)CC[C@H](N)C2)cn1 | 1,993,937,740 | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][=C][C@@][Branch1][C][F][C][C][C@H1][Branch1][C][N][C][Ring1][#Branch1][C][=N][Ring1][=N] |
CCOc1ccc(CCNC(=O)N[C@H](C)c2cn[nH]c2)cc1OCC | 270,203,657 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][O][C][C] |
CCN(CCC#N)C(=O)CN[C@@H](CNC(=O)C(C)(C)C)C(C)C | 1,444,918,461 | [C][C][N][Branch1][Branch1][C][C][C][#N][C][=Branch1][C][=O][C][N][C@@H1][Branch1][#C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][C] |
CC1(C)C(C(=O)NCCNC(=O)[C@H]2CCCC(F)(F)C2)C1(C)C | 1,282,962,869 | [C][C][Branch1][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][Branch2][C][Ring2][Ring1][Ring2][Branch1][C][C][C] |
CCC[C@H](OC)C(=O)NC[C@H]1CCCN(C(=O)C2(CC)CCC2)C1 | 1,372,668,381 | [C][C][C][C@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][C][C][C][Ring1][=Branch1][C][Ring1][=C] |
CO[C@H]1C[C@@H](N(C)c2noc(C)c2CO)C1 | 1,978,144,531 | [C][O][C@H1][C][C@@H1][Branch1][P][N][Branch1][C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][Ring1][=C] |
COCCCOC1CN(C(=O)c2[nH]c(C)c(C(C)=O)c2C(C)C)C1 | 132,949,759 | [C][O][C][C][C][O][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][Branch1][C][C][C][C][Ring2][Ring1][C] |
COCC1(C(=O)N[C@H](C)C2CN(C(=O)[C@H]3CCC=CCCC3)C2)CC1 | 1,718,281,799 | [C][O][C][C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C][C][=C][C][C][C][Ring1][Branch2][C][Ring1][=C][C][C][Ring2][Ring1][=Branch1] |
CC1=C(C)C[C@@](C)(C(=O)NC[C@@H](C)NC(=O)c2cc(F)c[nH]2)CC1 | 1,358,269,609 | [C][C][=C][Branch1][C][C][C][C@@][Branch1][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][NH1][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] |
COCC[C@H](C)C(=O)N1C[C@@H](NC(=O)CC2CCCCC2)[C@H](C)C1 | 1,371,484,221 | [C][O][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][S] |
N[C@]1(C(=O)NCCCNS(=O)(=O)C2CC2)CC[C@H]2C[C@H]21 | 2,165,602,939 | [N][C@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][C@H1][C][C@H1][Ring1][Ring1][Ring2][Ring1][Ring1] |
CC(C)[C@]12CC[C@H](N(C)C[C@@H](O)C(=O)O)[C@H]1C2 | 2,009,170,966 | [C][C][Branch1][C][C][C@][C][C][C@H1][Branch1][#C][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O][C@H1][Ring1][=N][C][Ring1][=C] |
C=C/C(C)=C\CC(=O)N[C@H]1[C@@H]2CN(C(=O)c3cc(C(C)C)on3)C[C@@H]21 | 1,688,106,847 | [C][=C][/C][Branch1][C][C][=C][\C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2][C][C@@H1][Ring1][#C][Ring1][S] |
CCNC(=O)CC(=O)N[C@H]1[C@@H]2CN(C(=O)Cc3cc[nH]n3)C[C@@H]21 | 1,354,077,037 | [C][C][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C@H1][C@@H1][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][=C][NH1][N][=Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][=C] |
Cc1ncc2n1C[C@H](C(=O)N1CCN(C(=O)[C@@H](C)C#N)CC1)CC2 | 1,012,265,812 | [C][C][=N][C][=C][N][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][#N][C][C][Ring1][N][C][C][Ring2][Ring1][Ring2] |
CCC(=O)N[C@H]1CCCN(c2nnc(CCOc3ccccc3)n2CC(=O)N(C)CC)C1 | 1,613,052,808 | [C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][N][Branch2][Ring1][S][C][=N][N][=C][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring2][Ring1][O] |