smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC[C@@H](F)CNC[C@H]1CCCN(C(=O)c2ccc(COC)o2)C1 | 1,370,828,941 | [C][C][C@@H1][Branch1][C][F][C][N][C][C@H1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][C][O][C][O][Ring1][Branch2][C][Ring1][S] |
CCC[C@H](C)C(=O)NC1CN(C(=O)c2ccc(F)c(Cl)c2F)C1 | 1,530,385,912 | [C][C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][Ring1][#C] |
CO[C@@H](CN1C[C@H](F)[C@H](F)C1)C1CCOCC1 | 1,995,819,797 | [C][O][C@@H1][Branch1][#C][C][N][C][C@H1][Branch1][C][F][C@H1][Branch1][C][F][C][Ring1][#Branch1][C][C][C][O][C][C][Ring1][=Branch1] |
COc1ccc(CBr)c(N(C)CC23COCC(C2)C3)n1 | 2,239,882,876 | [C][O][C][=C][C][=C][Branch1][Ring1][C][Br][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C][C][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][#Branch1][=N][Ring2][Ring1][C] |
CCC(=O)NNS(=O)(=O)c1cccc(F)c1C | 743,249,695 | [C][C][C][=Branch1][C][=O][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C] |
CN[C@H](Cc1ccc(F)cc1F)[C@@H](COC)NC(=O)OC(C)(C)C | 406,198,395 | [C][N][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C@@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CN(C[C@@H]1CCO1)[C@H]1[C@@H](CN)CCC12CCC2 | 2,302,376,147 | [C][N][Branch1][Branch2][C][C@@H1][C][C][O][Ring1][Ring2][C@H1][C@@H1][Branch1][Ring1][C][N][C][C][C][Ring1][#Branch1][C][C][C][Ring1][Ring2] |
Cc1cc(C)c(C(=O)N[C@@H](C)[C@@H](C)NC(=O)CC(F)(F)F)c(C)n1 | 1,369,664,541 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=N][Ring2][Ring1][#Branch1] |
CCCCC(=O)N(C)CC1(CN)CCC1 | 259,085,633 | [C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][Ring1][C][N][C][C][C][Ring1][=Branch1] |
CC1=C(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@H](C)C(C)(C)C)CCCO1 | 937,511,972 | [C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][C@@H1][C][C@H1][Ring1][Branch1][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][O][Ring2][Ring1][#Branch1] |
C=CC[C@@H](CC)NC(=O)C(=O)N1CCN(S(=O)(=O)C2CC2)CC1 | 1,119,127,307 | [C][=C][C][C@@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][N] |
CC(C)[C@@H]1C[C@@H](N)CN1CC[C@@H]1CO[C@H](C)C1 | 1,997,096,234 | [C][C][Branch1][C][C][C@@H1][C][C@@H1][Branch1][C][N][C][N][Ring1][=Branch1][C][C][C@@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1] |
Cc1c[nH]c(=N)cc1N[C@@H]1CC[C@H]2CNC[C@@H]21 | 2,023,431,712 | [C][C][=C][NH1][C][=Branch1][C][=N][C][=C][Ring1][#Branch1][N][C@@H1][C][C][C@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][Branch2] |
O=C([C@H]1N[C@H]2CC[C@H]1C2)[C@@H]1C[C@H]2[C@@H](C1)C2(F)F | 2,000,109,973 | [O][=C][Branch1][N][C@H1][N][C@H1][C][C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][C@@H1][C][C@H1][C@@H1][Branch1][Ring2][C][Ring1][Branch1][C][Ring1][Ring2][Branch1][C][F][F] |
C[C@@H](NCC12CCC(CC1)N2)[C@H]1CC1(F)F | 1,936,996,208 | [C][C@@H1][Branch1][S][N][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][N][Ring1][#Branch1][C@H1][C][C][Ring1][Ring1][Branch1][C][F][F] |
CNC(=O)[C@H](CN[C@H]1CCC[C@H](C)C1)Cc1ccc(OC)c(F)c1 | 581,309,985 | [C][N][C][=Branch1][C][=O][C@H1][Branch1][=C][C][N][C@H1][C][C][C][C@H1][Branch1][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] |
Cc1cncn1C1CCN(C(=O)c2ccc(-n3cccc3)nc2)CC1 | 793,848,647 | [C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][N][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] |
CCc1nc(C#N)cc(N2CCC[C@@H]2CNC(=O)C2=COCCO2)n1 | 1,061,297,436 | [C][C][C][=N][C][Branch1][Ring1][C][#N][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=C][O][C][C][O][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] |
CCCN=c1ccnc(NCC2[C@H]3COC[C@H]23)[nH]1 | 2,061,466,360 | [C][C][C][N][=C][C][=C][N][=C][Branch1][=N][N][C][C][C@H1][C][O][C][C@H1][Ring1][=Branch1][Ring1][Branch1][NH1][Ring1][=C] |
CNC[C@@H](C)Cc1cn(C[C@H]2[C@@H](C)[C@H]2C)nn1 | 2,020,040,333 | [C][N][C][C@@H1][Branch1][C][C][C][C][=C][N][Branch1][O][C][C@H1][C@@H1][Branch1][C][C][C@H1][Ring1][Ring2][C][N][=N][Ring1][O] |
CC(C)Oc1cnc([C@@H]2CCC[C@@H]2O)nc1 | 1,979,084,015 | [C][C][Branch1][C][C][O][C][=C][N][=C][Branch1][=Branch2][C@@H1][C][C][C][C@@H1][Ring1][Branch1][O][N][=C][Ring1][N] |
C[C@@H]1OC(=O)N[C@H]1C(=O)NNc1ncc(F)cc1F | 496,067,672 | [C][C@@H1][O][C][=Branch1][C][=O][N][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] |
C[C@@H]1CCC[C@H](O)[C@@H]1C[C@H]1CC[C@@H](CO)CO1 | 2,024,509,454 | [C][C@@H1][C][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch1][C][C@H1][C][C][C@@H1][Branch1][Ring1][C][O][C][O][Ring1][Branch2] |
CC(C)[C@@H]1CC(=O)CN1C(=O)[C@]1(C)C[C@H]1C | 1,936,321,928 | [C][C][Branch1][C][C][C@@H1][C][C][=Branch1][C][=O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C@][Branch1][C][C][C][C@H1][Ring1][Ring2][C] |
N#Cc1nc(=NCCCNC(=O)C[C@H]2CCCC2(F)F)cc[nH]1 | 1,094,727,795 | [N][#C][C][=N][C][=Branch2][Ring1][=Branch1][=N][C][C][C][N][C][=Branch1][C][=O][C][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F][C][=C][NH1][Ring2][Ring1][Branch1] |
Cc1nscc1C(=O)N[C@@H](C)CN(C)C(=O)[C@H]1CCCC2(CC2)C1 | 1,510,571,708 | [C][C][=N][S][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][C][C][Branch1][Branch1][C][C][Ring1][Ring1][C][Ring1][Branch2] |
C=C(C)CNC[C@@H]1CCCCN1C(=O)c1cnn2cccnc12 | 1,733,923,884 | [C][=C][Branch1][C][C][C][N][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=N][N][C][=C][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1] |
CN[C@@H]1CCc2cc(O[C@@H](C)CC(N)=O)ccc21 | 2,033,802,395 | [C][N][C@@H1][C][C][C][=C][C][Branch1][N][O][C@@H1][Branch1][C][C][C][C][Branch1][C][N][=O][=C][C][=C][Ring1][=N][Ring1][S] |
O=C(CO[C@H]1CCOC1)NC[C@H]1CCN1C(=O)Cc1ncc[nH]1 | 1,410,562,159 | [O][=C][Branch1][#Branch2][C][O][C@H1][C][C][O][C][Ring1][Branch1][N][C][C@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][C][=N][C][=C][NH1][Ring1][Branch1] |
COCCOCCCCn1c(-c2ccc(C)o2)nnc1N1C[C@H](C)O[C@]2(CCO[C@H]2C)C1 | 1,555,714,036 | [C][O][C][C][O][C][C][C][C][N][C][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][C][C@H1][Branch1][C][C][O][C@][Branch1][Branch2][C][C][O][C@H1][Ring1][Branch1][C][C][Ring1][N] |
Cc1cc(C)c(C(=O)[C@@]2(C)CN(C(=O)OC(C)(C)C)C[C@H]2C)c(C)c1 | 2,221,937,570 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][C@@][Branch1][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][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] |
Cn1nccc1C(=O)NC[C@H](O)CNC(=O)[C@]1(C)C=CCC1 | 1,721,750,242 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1] |
Cc1cnoc1C(=O)N1CCC2(CC1)C[C@H]2NC(=O)[C@H](C)C(C)(C)C | 1,447,078,978 | [C][C][C][=N][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] |
CCCOCC(=O)N1CC[C@@](C)(CNC(=O)[C@H](C)C2CCCC2)C1 | 1,536,967,766 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C@@][Branch1][C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][Ring1][P] |
CCC(CO)(CO)N[C@@H]1CCCC12CCCC2 | 328,053,004 | [C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C@@H1][C][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][Branch1] |
CC1(C)COC[C@@]1(CN)N1C2CCC1CC2 | 399,318,510 | [C][C][Branch1][C][C][C][O][C][C@@][Ring1][=Branch1][Branch1][Ring1][C][N][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1] |
CC(C)(C)OC(=O)NC1(C(=O)NC[C@@H](CO)Cc2ccc(F)c(F)c2)CCCCC1 | 791,485,219 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][C][C][C][C][Ring2][Ring1][=Branch1] |
COc1cc(COCC(=O)NCc2c(F)c(F)c(Br)c(F)c2F)ccn1 | 1,461,077,279 | [C][O][C][=C][C][Branch2][Ring1][#C][C][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][#Branch2][F][=C][C][=N][Ring2][Ring1][Branch2] |
C[C@@H]1CC[C@H](OCC[C@](C)(N)CO)C1 | 721,510,559 | [C][C@@H1][C][C][C@H1][Branch1][=N][O][C][C][C@][Branch1][C][C][Branch1][C][N][C][O][C][Ring1][=N] |
O=C(NC[C@H](O)CNCc1cc2ccccc2o1)[C@]12CCCC[C@@H]1C2 | 1,482,765,455 | [O][=C][Branch2][Ring1][#Branch1][N][C][C@H1][Branch1][C][O][C][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C@][C][C][C][C][C@@H1][Ring1][=Branch1][C][Ring1][#Branch1] |
CNC(=O)c1ccc(NCc2cncn2Cc2ccc(-c3ccccc3)cc2N)cc1-c1ccccc1 | 40,952,775 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][C][=C][Ring2][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(CC12CCCN1CCC2)NC[C@@H]1OC[C@@H]2CCN(C(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)C[C@@H]21 | 1,789,823,112 | [O][=C][Branch1][=C][C][C][C][C][C][N][Ring1][Branch1][C][C][C][Ring1][Branch2][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C@@H1][C][C@H1][C][C][C@@H1][Ring1][=Branch1][O][Ring1][Branch1][C][C@@H1][Ring1][#C][Ring2][Ring1][C] |
C#CC[C@H](CCOC)NC(=O)Nc1cccc(C(N)=O)c1OC | 860,908,317 | [C][#C][C][C@H1][Branch1][Branch1][C][C][O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][O][C] |
CN=c1cc(Cn2ccnc2C2CCC2)nc[nH]1 | 2,073,470,128 | [C][N][=C][C][=C][Branch1][#C][C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][C][Ring1][Ring2][N][=C][NH1][Ring1][S] |
CCCN[C@H](C)c1ccc(Br)cc1O[C@H]1COC[C@@H]1O | 312,769,279 | [C][C][C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C@H1][C][O][C][C@@H1][Ring1][Branch1][O] |
Cc1ccnc(C(=O)N2CC[C@@H](CNC(=O)CC(N)=O)C2)n1 | 1,758,804,912 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][=N][C][N][C][=Branch1][C][=O][C][C][Branch1][C][N][=O][C][Ring1][=N][=N][Ring2][Ring1][Branch1] |
Cc1nc(OC[C@@H]2CCCOC2)ncc1CN | 2,004,940,115 | [C][C][=N][C][Branch1][O][O][C][C@@H1][C][C][C][O][C][Ring1][=Branch1][=N][C][=C][Ring1][=C][C][N] |
CC(=O)NCc1ccc(NC(=O)C(=O)N2CCO[C@@H](CNC(=O)OC(C)(C)C)C2)cc1 | 773,859,388 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch2] |
O=C(CCN1CC[C@H](F)C1)N[C@H](c1ccccc1)C1(CO)CC=CC1 | 1,583,349,542 | [O][=C][Branch1][=N][C][C][N][C][C][C@H1][Branch1][C][F][C][Ring1][=Branch1][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][O][C][C][=C][C][Ring1][#Branch1] |
C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N1CCCC12CN(C(=O)[C@@H](O)Cc1ccccc1)C2 | 1,841,356,231 | [C][C@@H1][Branch1][S][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] |
Cc1sccc1[C@@H](O)[C@@H](N)c1nc(Br)nn1C(C)C | 2,353,811,978 | [C][C][S][C][=C][C][=Ring1][Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][=N][C][Branch1][C][Br][=N][N][Ring1][=Branch1][C][Branch1][C][C][C] |
CN(CCOCCO)C(=O)[C@@H]1CCCN(C(=O)c2ccc(Br)c(F)c2)C1 | 506,096,075 | [C][N][Branch1][#Branch1][C][C][O][C][C][O][C][=Branch1][C][=O][C@@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][S] |
C[C@@H](N)[C@@H](C)C(=O)NCCCOC1CCC1 | 717,344,139 | [C][C@@H1][Branch1][C][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][C][C][Ring1][Ring2] |
CN(Cc1snc(Cl)c1Cl)C[C@@H]1C[C@H]1c1ccccc1 | 2,200,233,317 | [C][N][Branch1][=N][C][C][S][N][=C][Branch1][C][Cl][C][=Ring1][=Branch1][Cl][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
O=C(c1cnn(C2CC2)c1)[C@@H]1CC[C@H](C2CC2)N1 | 2,033,040,838 | [O][=C][Branch1][#C][C][C][=N][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C@@H1][C][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2] |
O=S(=O)(CCOC1CCCCCC1)Cc1csc(-c2ccc(C(F)(F)F)cc2)n1 | 741,053,663 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][O][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][S][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring1][#C] |
CNC[C@H]1COc2ccc(OC)cc2N1C | 213,795,608 | [C][N][C][C@H1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][N][C] |
Cc1c(NC(=O)CSCC(=O)NCc2cn(C)cn2)c(=O)n(-c2ccccc2)n1C | 1,440,051,033 | [C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][N][C] |
COC[C@H]1C[C@H]1NC1(C(=O)O)CC(C(F)F)C1 | 2,305,904,927 | [C][O][C][C@H1][C][C@H1][Ring1][Ring1][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Branch1][=Branch1][C][Branch1][C][F][F][C][Ring1][#Branch2] |
C#CCCNC[C@H]1[C@@H](C)CCCN1C(=O)c1cnn(C)c1C | 1,753,804,278 | [C][#C][C][C][N][C][C@H1][C@@H1][Branch1][C][C][C][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C] |
CC[C@@H](CNC(=O)c1c(C)cc(C)cc1C)NC(=O)CCSC | 1,451,130,057 | [C][C][C@@H1][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][S][C] |
CCS(=O)(=O)NCCc1ccc(S(=O)(=O)N[C@@H](CCOC)C(C)(C)C)s1 | 510,566,307 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C@@H1][Branch1][Branch1][C][C][O][C][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][C] |
O=C([C@H]1CSCCN1)N1CCN(C(=O)[C@H]2CCCO2)CC1 | 214,477,039 | [O][=C][Branch1][=Branch2][C@H1][C][S][C][C][N][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] |
C[C@@H]1COC(C)(C)CN1[C@@H]1C[C@@H]2NCC[C@H]21 | 2,243,712,263 | [C][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][Branch2][C@@H1][C][C@@H1][N][C][C][C@H1][Ring1][Branch1][Ring1][#Branch1] |
CCCC[C@@H](C)C(=O)N1[C@H]2CC[C@@H]1C[C@@H]2NC(=O)c1n[nH]c(C)c1C | 1,406,988,182 | [C][C][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][C][C][C@@H1][Ring1][Branch1][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][C] |
CN1CCC[C@@H]1C(=O)NC1(CNCCc2ccccc2)CCCCC1 | 1,700,514,809 | [C][N][C][C][C][C@@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][S] |
CCCn1cc(CN2CCC(NC(=O)c3ccccc3)CC2)cn1 | 123,064,886 | [C][C][C][N][C][=C][Branch2][Ring1][=Branch2][C][N][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][=N][Ring2][Ring1][Branch1] |
CNc1ccnc(COC[C@@H]2CCCN(C)C2)c1 | 2,220,466,480 | [C][N][C][=C][C][=N][C][Branch1][#C][C][O][C][C@@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][S] |
CCc1cccc(CC(=O)N[C@@H]2CCC[C@@H]2CNC(=O)CC2CC2)c1 | 1,416,699,940 | [C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] |
C[C@H]1Cc2ccccc2N1C1CCN(C(=O)Nc2cccc(-c3noc(C4CC4)n3)c2)CC1 | 674,855,765 | [C][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][=C][Ring1][=C][C][C][Ring2][Ring1][#Branch1] |
c1c(CN[C@]23CCC[C@@H]2C3)nc2n1CCOC2 | 2,001,490,645 | [C][=C][Branch1][=N][C][N][C@][C][C][C][C@@H1][Ring1][Branch1][C][Ring1][=Branch1][N][=C][N][Ring1][=N][C][C][O][C][Ring1][=Branch1] |
Cc1nonc1CNCc1cn(C)nc1-c1ccc(C#N)cc1 | 809,744,167 | [C][C][=N][O][N][=C][Ring1][Branch1][C][N][C][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] |
C=CCCCN1CCO[C@](C)(CNC(=O)[C@H]2CC[C@@H](C(N)=O)O2)C1 | 1,108,210,966 | [C][=C][C][C][C][N][C][C][O][C@][Branch1][C][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][Branch2][C][Ring2][Ring1][Ring1] |
C[C@H]1C[C@@H](N)CCN1C(=O)C=Cc1ccccn1 | 2,054,064,621 | [C][C@H1][C][C@@H1][Branch1][C][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=N][Ring1][=Branch1] |
O[C@@H](c1ccnn1C(F)(F)F)[C@]12CNC[C@H]1C2 | 2,022,207,864 | [O][C@@H1][Branch1][S][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C@][C][N][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CCC(=O)NCC1CN(Cc2ccc(Br)c(F)c2)C1 | 1,373,487,381 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N] |
CCN1CC[C@H](N[C@H]2C[C@H](CNC(=O)C(C)(C)C(N)=O)C2)C1=O | 1,488,834,741 | [C][C][N][C][C][C@H1][Branch2][Ring1][=N][N][C@H1][C][C@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][Ring1][=C][C][Ring2][Ring1][Ring2][=O] |
O=C(c1cccc(S(=O)(=O)NC[C@@H]2CCCO2)c1)N1CCC(N2CCCCC2=O)CC1 | 478,881,590 | [O][=C][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C@@H1][C][C][C][O][Ring1][Branch1][=C][Ring1][S][N][C][C][C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][C][Ring1][=N] |
C[C@@H]1C[C@@H]2OC(=O)[C@@H]3CCC[C@H]([C@H]23)[C@]12C[C@@H](c1ccoc1)OC2=O | 2,356,700,102 | [C][C@@H1][C][C@@H1][O][C][=Branch1][C][=O][C@@H1][C][C][C][C@H1][Branch1][=Branch1][C@H1][Ring1][#Branch2][Ring1][=Branch1][C@][Ring1][=N][C][C@@H1][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][C][Ring1][#Branch2][=O] |
COC[C@H](O)CN1CC[C@H](NC(=O)[C@H]2CCn3cncc3C2)C1 | 1,378,064,038 | [C][O][C][C@H1][Branch1][C][O][C][N][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@H1][C][C][N][C][=N][C][=C][Ring1][Branch1][C][Ring1][=Branch2][C][Ring1][P] |
CO[C@@H]1C[C@@]2([C@@H](N)Cc3nccs3)C[C@@H]12 | 1,935,498,757 | [C][O][C@@H1][C][C@@][Branch1][=N][C@@H1][Branch1][C][N][C][C][=N][C][=C][S][Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][O] |
O=C(c1nn(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2c1CCC2)N1CC(CO)C1 | 478,205,767 | [O][=C][Branch2][Ring2][=N][C][=N][N][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][C][=C][Ring2][Ring1][Ring1][C][C][C][Ring1][Branch1][N][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1] |
CCC(CC)n1nc(C(=O)N(Cc2nnc(-c3ccc(Cl)cc3)o2)C2CC2)cc1C | 539,550,928 | [C][C][C][Branch1][Ring1][C][C][N][N][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch2][C] |
CC[C@H](CNC(=O)[C@]1(C)C=CCC1)NC(=O)c1ccc(F)c(OC)c1 | 1,704,673,861 | [C][C][C@H1][Branch1][P][C][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][=C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2] |
CC(C)n1cnc(C(=O)N(C)C2CN(CC(=O)NC(N)=O)C2)c1 | 1,499,709,374 | [C][C][Branch1][C][C][N][C][=N][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][N][=O][C][Ring1][O][=C][Ring2][Ring1][Ring2] |
Cc1nc2[nH]n(C)c(=O)c2c(C)c1CCC(=O)N1CCOC[C@H]1CC(=O)c1ccco1 | 755,986,011 | [C][C][=N][C][NH1][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][O][C][C@H1][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] |
C[C@@](CNC(=O)[C@@H]1CNC(=O)N1)(NC(=O)c1cocn1)C1CC1 | 1,375,353,603 | [C][C@@][Branch1][P][C][N][C][=Branch1][C][=O][C@@H1][C][N][C][=Branch1][C][=O][N][Ring1][=Branch1][Branch1][=N][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][C][Ring1][Ring1] |
O=C(N[C@@H]1CC[C@H](CO)C1)[C@H]1CCSC1 | 1,928,428,355 | [O][=C][Branch1][=N][N][C@@H1][C][C][C@H1][Branch1][Ring1][C][O][C][Ring1][#Branch1][C@H1][C][C][S][C][Ring1][Branch1] |
CN(CCC1CC(N)C1)C[C@@]12COC[C@H]1C2 | 718,135,695 | [C][N][Branch1][N][C][C][C][C][C][Branch1][C][N][C][Ring1][Branch1][C][C@@][C][O][C][C@H1][Ring1][Branch1][C][Ring1][=Branch1] |
CC1=NO[C@@H](CNC(=O)NNc2ccc(Cl)cc2Cl)C1 | 875,978,780 | [C][C][=N][O][C@@H1][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][Ring2][Ring1][Ring1] |
O=C(NCC(Cl)Cl)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 | 808,128,626 | [O][=C][Branch1][Branch2][N][C][C][Branch1][C][Cl][Cl][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][#C] |
COC[C@@H](N)C[C@H](O)C[C@H](C)C1CCC1 | 1,929,883,966 | [C][O][C][C@@H1][Branch1][C][N][C][C@H1][Branch1][C][O][C][C@H1][Branch1][C][C][C][C][C][C][Ring1][Ring2] |
CCCn1nc(C)c(C(=O)NCCNC(=O)C=C2CCCCC2)c1C | 1,282,934,025 | [C][C][C][N][N][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C] |
FC(F)(F)CCNC[C@H]1CC=CCN1 | 1,956,803,752 | [F][C][Branch1][C][F][Branch1][C][F][C][C][N][C][C@H1][C][C][=C][C][N][Ring1][=Branch1] |
C[C@@H](O)CN(Cc1ccccc1)[C@@H]1CCN[C@@H]1C | 2,208,957,719 | [C][C@@H1][Branch1][C][O][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][C][N][C@@H1][Ring1][Branch1][C] |
CNC[C@@H]1CCN([C@H]2CC23CCCC3)C1 | 387,285,333 | [C][N][C][C@@H1][C][C][N][Branch1][N][C@H1][C][C][Ring1][Ring1][C][C][C][C][Ring1][Branch1][C][Ring1][N] |
CC[C@H](NC(=O)N[C@@H](C)C(=O)OC)C(C)C | 1,939,877,700 | [C][C][C@H1][Branch1][P][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C] |
CN1CCc2cc([C@H](O)CNC(=O)c3ccccc3Cl)ccc21 | 96,362,228 | [C][N][C][C][C][=C][C][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] |
CCc1cnc(CNC[C@@H]2[C@H]3CCO[C@@H]23)[nH]1 | 1,983,240,664 | [C][C][C][=C][N][=C][Branch1][=C][C][N][C][C@@H1][C@H1][C][C][O][C@@H1][Ring1][=Branch1][Ring1][Branch1][NH1][Ring1][=C] |
O=C(NC[C@@H]1CCN1C(=O)C1(C2CCC2)CCC1)C1(C2CC2)CC1 | 1,417,036,417 | [O][=C][Branch2][Ring1][O][N][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C][C][C][Ring1][Branch2][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch1] |