smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCc1noc(C)c1C(=O)N[C@H]1CNC[C@@H]1S(C)(=O)=O | 2,192,654,245 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][N][C][C@@H1][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] |
C[C@H]1OCC[C@H]1c1nc2c(c(=N)[nH]1)CSC2 | 1,988,454,146 | [C][C@H1][O][C][C][C@H1][Ring1][Branch1][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=N][NH1][Ring1][#Branch1][C][S][C][Ring1][Branch2] |
CN(C)C(=O)C1(CNS(=O)(=O)CC(C)(C)C#N)CCCC1 | 790,019,892 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][#N][C][C][C][C][Ring1][S] |
CC(C)COc1cccc(Cn2c(Cc3cccnc3)nnc2N2CC[C@](C)(C(N)=O)C2)c1 | 1,509,452,450 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][N][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][N][C][C][C@][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=C][Ring2][Ring1][N] |
CCC1CCN(c2nnc(CN3CCCC3=O)n2Cc2ccccc2OCCOC)CC1 | 1,546,701,535 | [C][C][C][C][C][N][Branch2][Ring1][P][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][C][C][Ring2][Ring1][=C] |
COCCN[C@@H]1CCN(C(=O)Cc2coc3ccccc23)[C@H](C)C1 | 1,324,089,166 | [C][O][C][C][N][C@@H1][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring2][Ring1][Ring1] |
CC(C)c1ncsc1C(=O)N(C)[C@@H](C)CNC(=O)[C@@H]1[C@H]2CCC[C@H]21 | 1,486,836,073 | [C][C][Branch1][C][C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C@H1][C][C][C][C@H1][Ring1][Branch1][Ring1][=Branch1] |
CCCN1CC[C@@H](CNC(=O)NCCCS(N)(=O)=O)C1 | 1,683,485,951 | [C][C][C][N][C][C][C@@H1][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][C][Ring1][P] |
COc1cc2c(cc1S(=O)(=O)NCc1ncnn1-c1ccccc1)C(=O)NCCC2 | 1,463,645,620 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=N][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring2][Ring1][#Branch2] |
C[C@@H](CN(C)c1ccc2c(n1)CCC2)C(=N)N | 134,284,242 | [C][C@@H1][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Branch1][C][=N][N] |
O[C@@H](Cc1ccc(Cl)cc1Br)c1ccc(Cl)o1 | 1,941,197,629 | [O][C@@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Br][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1] |
C[C@@H]1C[C@@H]1CCCN[C@@H]1COC(C)(C)[C@H]1O | 1,897,201,958 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][N][C@@H1][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][Ring1][#Branch1][O] |
CCC[C@@H](C)[C@@H]1CCCN1C[C@H](O)COC | 177,935,978 | [C][C][C][C@@H1][Branch1][C][C][C@@H1][C][C][C][N][Ring1][Branch1][C][C@H1][Branch1][C][O][C][O][C] |
C[C@H]1CCN(c2ncnc(Cl)n2)C[C@@H]1F | 1,932,064,354 | [C][C@H1][C][C][N][Branch1][N][C][=N][C][=N][C][Branch1][C][Cl][=N][Ring1][#Branch1][C][C@@H1][Ring1][=N][F] |
CCCN[C@H](C[C@@H]1CCCO1)[C@H]1CCOC1 | 250,390,221 | [C][C][C][N][C@H1][Branch1][=Branch2][C][C@@H1][C][C][C][O][Ring1][Branch1][C@H1][C][C][O][C][Ring1][Branch1] |
CN[C@H](C)C(=O)N1C[C@@H]2CCCC[C@@]21C | 638,757,912 | [C][N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][C@@][Ring1][=Branch1][Ring1][Branch2][C] |
CCc1[nH]nc(C(=O)N2CCO[C@@]3(CCN(C(=O)[C@H]4Cc5ccccc5O4)C3)C2)c1F | 1,778,243,478 | [C][C][C][NH1][N][=C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C][C][O][C@@][Branch2][Ring1][O][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][S][C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][N][F] |
CC(C)[C@@H](N[C@@H]1CNC[C@@H]1C)C(F)F | 1,889,116,206 | [C][C][Branch1][C][C][C@@H1][Branch1][#Branch2][N][C@@H1][C][N][C][C@@H1][Ring1][Branch1][C][C][Branch1][C][F][F] |
CCOC[C@H]1CCCN1C1=NCCCN1C | 696,574,476 | [C][C][O][C][C@H1][C][C][C][N][Ring1][Branch1][C][=N][C][C][C][N][Ring1][=Branch1][C] |
Cc1ccc(NC(=O)[C@H](C)NC[C@@H](C)NC(=O)CC2(C)CC2)cc1 | 1,406,391,524 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][#Branch1] |
Cc1cc(OC[C@@H](N)CO)c2ccccc2n1 | 310,197,380 | [C][C][=C][C][Branch1][=Branch2][O][C][C@@H1][Branch1][C][N][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][S] |
CN1CCCC12CCN(C(=O)[C@H]1CN(Cc3nc(O)c4ccccc4n3)CCO1)CC2 | 546,976,932 | [C][N][C][C][C][C][Ring1][Branch1][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][C][C][O][Ring2][Ring1][C][C][C][Ring2][Ring1][#Branch2] |
CCCN(CC(=O)OCC)CN1C(=O)C[C@@H]1c1ccc(Cl)cc1 | 756,909,329 | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][N][C][=Branch1][C][=O][C][C@@H1][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] |
CCN(CC)C(=O)C1CCN(C(=O)Nc2cc(C(=O)NCC(F)(F)F)ccc2C)CC1 | 58,625,110 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][=C][C][C][C][Ring2][Ring1][Branch2] |
CCC[C@@H](OC)C(=O)NC[C@H](CC)NC(=O)c1ccc2c(c1)CCC2 | 1,399,050,340 | [C][C][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][N][C][C@H1][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] |
Cn1nc(CNS(=O)(=O)c2cncc(C#N)c2)cc1C1CC1 | 1,364,114,774 | [C][N][N][=C][Branch2][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] |
CCCc1ccc(C(=O)N[C@H](C)CNC(=O)C2(C(F)F)CC2)cc1 | 1,397,440,991 | [C][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][F][F][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] |
CCc1cccc(C(=O)NCC2(NC(=O)C[C@@H](C)C(C)C)CC2)n1 | 1,506,112,503 | [C][C][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][Branch1][S][N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][N][=N][Ring2][Ring1][=Branch1] |
C[C@@H]1C[C@H]1C(=O)N1CC[C@H]1CNC(=O)CN(C)S(C)(=O)=O | 1,534,852,840 | [C][C@@H1][C][C@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] |
Cc1ccc(Br)cc1S(=O)(=O)NCC1(C)CN(C(=O)OC(C)(C)C)C1 | 2,054,369,780 | [C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][N] |
CC(C)(C)C(=O)NC[C@@H]1CCCC2(CNC2)O1 | 1,940,394,185 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][Branch1][=Branch1][C][N][C][Ring1][Ring2][O][Ring1][=Branch2] |
CN(CC1CC2(CSC2)C1)[C@@H]1CC[C@H]1CN | 718,310,903 | [C][N][Branch1][#C][C][C][C][C][Branch1][=Branch1][C][S][C][Ring1][Ring2][C][Ring1][#Branch1][C@@H1][C][C][C@H1][Ring1][Ring2][C][N] |
CC1(C(=O)NCC2(NC(=O)C3CC(c4cccc(F)c4)C3)CC2)CC1 | 1,417,147,807 | [C][C][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][O][C][C][Ring1][P][C][C][Ring2][Ring1][Branch2] |
CN(C(=O)CON)C1CCC(C2CC2)CC1 | 2,210,600,573 | [C][N][Branch1][Branch2][C][=Branch1][C][=O][C][O][N][C][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][=Branch2] |
C[C@H](CNC(=O)[C@H]1CCCC12CC2)NC(=O)c1occ2c1CCC2 | 1,410,260,696 | [C][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][C][C][Ring1][Branch1] |
CN(C)[C@@H]1CC[C@@H]2CN(C(=O)c3nnn(-c4cccc(F)c4)c3C(F)(F)F)C[C@@H]2C1 | 1,617,308,968 | [C][N][Branch1][C][C][C@@H1][C][C][C@@H1][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][N][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=Ring1][N][C][Branch1][C][F][Branch1][C][F][F][C][C@@H1][Ring2][Ring1][#Branch1][C][Ring2][Ring1][O] |
CC(C)[C@H](C)NC(=O)[C@]1(N)CCC[C@H]1C | 1,930,069,788 | [C][C][Branch1][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@][Branch1][C][N][C][C][C][C@H1][Ring1][=Branch1][C] |
COC(=O)[C@@H](O)[C@@H]1CCOc2ccccc21 | 85,446,009 | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C@@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] |
Cc1cc(C(=O)[C@H](O)c2cnco2)sn1 | 1,974,979,854 | [C][C][C][=C][Branch1][S][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][=C][N][=C][O][Ring1][Branch1][S][N][=Ring1][=C] |
COc1ccc(C(=O)NCCN(C)Cc2oc(C(C)C)nc2C)o1 | 1,366,572,473 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=Ring1][Branch2][C][O][Ring2][Ring1][=Branch1] |
CN(CC1=CCCOC1)[C@@H]1CCNCC12CC2 | 2,020,712,634 | [C][N][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C@@H1][C][C][N][C][C][Ring1][=Branch1][C][C][Ring1][Ring1] |
N#Cc1ccc(S(=O)(=O)NCC(=O)OCCOCC(F)F)cc1 | 787,561,336 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][O][C][C][Branch1][C][F][F][C][=C][Ring2][Ring1][Branch1] |
C[C@H](NC(N)=O)C(=O)NC[C@@H](O)CN(C)C(=O)CC1(C)CC1 | 1,405,615,385 | [C][C@H1][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Ring1][Ring2] |
CO[C@H]1CCCN(C(=O)C(=O)Nc2cnc(C#N)c(Cl)c2)C1 | 453,636,595 | [C][O][C@H1][C][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][Ring1][C][#N][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Ring2][Ring1][Ring2] |
CCn1cc(Br)c(CN2CCC[C@@H]([B-](F)(F)F)C2)n1 | 2,070,254,318 | [C][C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][C][N][C][C][C][C@@H1][Branch1][=Branch2][B-1][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=N][Ring1][P] |
COc1ccccc1[C@H](N)[C@H](O)c1cnn(C)c1 | 2,031,130,491 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][N][C@H1][Branch1][C][O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] |
Cc1ccc(-c2ccc(C(=O)Nc3cccc(OCC(=O)N4CCCC4)c3)c(F)c2)cc1 | 519,307,002 | [C][C][=C][C][=C][Branch2][Ring2][N][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][#C][C][Branch1][C][F][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] |
COC(=O)C1(CNC(=O)c2cccc(CC#N)c2)CCOCC1 | 182,049,166 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring2][C][C][#N][=C][Ring1][=Branch2][C][C][O][C][C][Ring2][Ring1][Ring1] |
CN(Cc1ccnnc1)[C@H]1CCCCC[C@@H]1O | 2,026,209,846 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][N][=C][Ring1][=Branch1][C@H1][C][C][C][C][C][C@@H1][Ring1][#Branch1][O] |
Cc1cc(=O)oc2cc(OCCN3Cc4c[nH]nc4[C@H](C)C3)ccc12 | 931,460,293 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][Ring2][O][C][C][N][C][C][=C][NH1][N][=C][Ring1][Branch1][C@H1][Branch1][C][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring1] |
Cc1ncsc1C(=O)NC[C@@H](CC(C)C)NC(=O)C1CC(C)C1 | 1,391,403,160 | [C][C][N][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][Ring1][Branch1] |
F[C@@H](c1cnc(C2CC2)nc1)[C@H]1CCNC1 | 2,211,945,769 | [F][C@@H1][Branch1][S][C][=C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][=C][Ring1][=Branch2][C@H1][C][C][N][C][Ring1][Branch1] |
C[C@]1(C(=O)N2C[C@H]3CC[C@@H]3C2)C=CCCN1 | 2,212,440,534 | [C][C@][Branch1][S][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][Ring1][Ring2][C][Ring1][#Branch1][C][=C][C][C][N][Ring1][#C] |
COC[C@H](NC(=O)C(=O)N1C[C@H]2[C@@H](NC(=O)OC(C)(C)C)CCC[C@H]2C1)[C@@H]1CCCO1 | 809,451,721 | [C][O][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C@H1][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C@H1][Ring1][=C][C][Ring1][P][C@@H1][C][C][C][O][Ring1][Branch1] |
CC[C@H](Cn1c([C@H]2CCCCO2)nnc1N(C)C[C@@H]1CCOC1)NC(=O)OC(C)(C)C | 1,513,471,373 | [C][C][C@H1][Branch2][Ring1][#C][C][N][C][Branch1][=Branch2][C@H1][C][C][C][C][O][Ring1][=Branch1][=N][N][=C][Ring1][O][N][Branch1][C][C][C][C@@H1][C][C][O][C][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
O=C1NCC[C@]12CCCN([C@H]1C[C@@H]3C[C@@H]3C1)C2 | 1,167,926,506 | [O][=C][N][C][C][C@][Ring1][Branch1][C][C][C][N][Branch1][O][C@H1][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][Ring1][N] |
CCCOC(=O)CC[C@@H](O)c1cc(Br)c2c(c1)OCO2 | 43,372,454 | [C][C][C][O][C][=Branch1][C][=O][C][C][C@@H1][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][O][Ring1][=Branch1] |
C/C=C(/C)C(=O)NCC1(CCNC(=O)Cc2ccc(F)cc2)CC1 | 1,288,784,816 | [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][S] |
COC1(OC)CCCC[C@@H]1NS(=O)(=O)c1cc(C)c(C)s1 | 918,056,877 | [C][O][C][Branch1][Ring1][O][C][C][C][C][C][C@@H1][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1] |
COc1ccc2ncc(C(=O)NCC3=CCN(CC#N)CC3)n2n1 | 1,000,853,686 | [C][O][C][C][=C][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][N][Branch1][Ring2][C][C][#N][C][C][Ring1][=Branch2][N][Ring2][Ring1][C][N][=Ring2][Ring1][=Branch1] |
CC[C@@H](CCC(=O)O)NC(=O)NCCCCOCc1ccccc1 | 391,554,976 | [C][C][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC(C)[C@H]1C[C@@H]1C(=O)NCC1CCC(N)CC1 | 2,022,386,096 | [C][C][Branch1][C][C][C@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][N][C][C][Ring1][#Branch1] |
CC(C)=C(C)CC(=O)NCC[C@@H](C)NCc1cn(C(C)(C)C)nn1 | 1,267,141,123 | [C][C][Branch1][C][C][=C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][C][C][N][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=N][Ring1][=Branch2] |
Cc1cc(NC(=O)Nc2ccc(F)c(C(F)(F)F)c2)ccc1Oc1ccnc(NC(=O)C2CC2)c1 | 1,772,645,676 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][=C][C][=C][Ring2][Ring1][Branch1][O][C][=C][C][=N][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][Ring1][N] |
CO[C@H](C(=O)N(C)C1CN(C(=O)C[C@@H]2CC=CCC2)C1)C1CCCC1 | 1,506,316,386 | [C][O][C@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C@@H1][C][C][=C][C][C][Ring1][=Branch1][C][Ring1][=N][C][C][C][C][C][Ring1][Branch1] |
Cc1cc(C)cc(C(=O)N2CCC(CCNCc3cnon3)CC2)c1 | 1,666,258,716 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N][C][C][N][C][C][C][=N][O][N][=Ring1][Branch1][C][C][Ring1][#C][=C][Ring2][Ring1][Branch2] |
COC(=O)c1cccc2c1CN(C(=O)N[C@H]1CCN(c3ccc(Cl)c(F)c3)C1=O)CC2 | 1,671,362,939 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C@H1][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][C][Ring1][=N][=O][C][C][Ring2][Ring1][#Branch1] |
O[C@]1(CN[C@@H]2CC[C@@H]2C2CCC2)CCCNC1 | 1,909,631,519 | [O][C@][Branch1][#C][C][N][C@@H1][C][C][C@@H1][Ring1][Ring2][C][C][C][C][Ring1][Ring2][C][C][C][N][C][Ring1][S] |
CCN1CCC[C@H](NCc2ccoc2)C1 | 62,103,730 | [C][C][N][C][C][C][C@H1][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][=N] |
CCCCNC(=O)NNC(=O)c1ccn(CC(F)F)n1 | 789,909,962 | [C][C][C][C][N][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][N][=Ring1][=Branch2] |
CCOc1ccc([C@@H](C)NC(=O)N(C)[C@H](C)c2ccc(Cl)cc2Cl)cc1OC | 505,205,108 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1][O][C] |
COCn1ccc(C(=O)N2CCC[C@]2(C)Cc2ccc(I)cc2)n1 | 1,598,424,780 | [C][O][C][N][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] |
C[C@H](CCCNC(=O)/C=C\C(C)(C)C)NC(=O)c1ccncc1F | 1,701,451,426 | [C][C@H1][Branch2][Ring1][Ring1][C][C][C][N][C][=Branch1][C][=O][/C][=C][\C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][F] |
Cc1ccc2c(c1)O[C@]1(CCNC1)C[C@@H]2O | 36,141,604 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C@][Branch1][#Branch1][C][C][N][C][Ring1][Branch1][C][C@@H1][Ring1][O][O] |
COC1CC(Nc2nccc(C)c2N)C1 | 234,783,803 | [C][O][C][C][C][Branch1][=C][N][C][=N][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][Ring1][=N] |
CCCN(CC)CCN=c1[nH]c(CO)c(C)o1 | 2,001,633,637 | [C][C][C][N][Branch1][Ring1][C][C][C][C][N][=C][NH1][C][Branch1][Ring1][C][O][=C][Branch1][C][C][O][Ring1][Branch2] |
Cc1ccc(N2N=C(Br)C[C@@H]2C(=O)N2C[C@@H](C(F)(F)F)OC[C@H]2C)cc1 | 1,297,671,708 | [C][C][=C][C][=C][Branch2][Ring2][C][N][N][=C][Branch1][C][Br][C][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][O][C][C@H1][Ring1][#Branch2][C][C][=C][Ring2][Ring1][=Branch2] |
C[C@@]1(C(=O)NC[C@@H]2CCCC2=O)C=CCC1 | 1,567,751,052 | [C][C@@][Branch1][#C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][C][Ring1][Branch1][=O][C][=C][C][C][Ring1][#C] |
C#CCO[C@H](C)C(=O)NC[C@H]1COCCN1C(=O)c1c(C)ccn1C | 1,061,585,108 | [C][#C][C][O][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][N][Ring1][=Branch1][C] |
O=C(CCc1ccc(F)nc1)N1CCO[C@]2(CCN(C(=O)c3cc(O)ccc3O)C2)C1 | 1,782,044,067 | [O][=C][Branch1][=C][C][C][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][N][C][C][O][C@][Branch2][Ring1][=Branch2][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][Ring1][#C][C][Ring2][Ring1][Ring2] |
CCN(C[C@H](O)COc1ccccc1C#N)C[C@@H]1CCOC1 | 599,263,348 | [C][C][N][Branch2][Ring1][C][C][C@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][C@@H1][C][C][O][C][Ring1][Branch1] |
Cc1ocnc1C(=O)N1C[C@@H](NCCCc2ccsc2)C[C@H]1C | 1,717,820,533 | [C][C][O][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][N][N][C][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C@H1][Ring1][=C][C] |
CO[C@H](C)[C@](C)(NC12CCC(CC1)C2)C(=O)O | 2,305,802,480 | [C][O][C@H1][Branch1][C][C][C@][Branch1][C][C][Branch1][#C][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CCOCC(=O)N1CCC[C@@H]1CNC(=O)C1(C(=O)NC)CC1 | 1,356,359,049 | [C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][#Branch1] |
CC[C@H](C)NC[C@@](C)(Cc1sccc1Br)C1CC1 | 2,223,581,007 | [C][C][C@H1][Branch1][C][C][N][C][C@@][Branch1][C][C][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][Br][C][C][C][Ring1][Ring1] |
C[C@@H]1CCC[C@@H](CCC(=O)CN(C(=O)OC(C)(C)C)C2CCC2)C1 | 2,250,662,973 | [C][C@@H1][C][C][C][C@@H1][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][#Branch1] |
COC(=O)[C@H]1C[C@@H]2C[C@H](NC(=O)/C=C(\C)c3cccc(OC)c3)[C@@H]2C1 | 888,464,390 | [C][O][C][=Branch1][C][=O][C@H1][C][C@@H1][C][C@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][/C][=C][Branch1][C][\C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C@@H1][Ring2][Ring1][C][C][Ring2][Ring1][Branch1] |
C[C@@H]1C(=O)CCN([C@H](C)c2nncs2)[C@H]1C | 1,992,034,796 | [C][C@@H1][C][=Branch1][C][=O][C][C][N][Branch1][N][C@H1][Branch1][C][C][C][=N][N][=C][S][Ring1][Branch1][C@H1][Ring1][=C][C] |
COC(C)(C)CN1CCC(C(=O)O)=C(F)C1 | 1,979,953,878 | [C][O][C][Branch1][C][C][Branch1][C][C][C][N][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][C][F][C][Ring1][#Branch2] |
O=C(Nc1ccc(Br)cc1Cl)Oc1ccccc1 | 65,004,808 | [O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CN(c1cc(C(N)=O)c(N)cc1Br)[C@@H]1CCCN(C(=O)OC(C)(C)C)CC1 | 2,165,150,463 | [C][N][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][N][C][=C][Ring1][#Branch2][Br][C@@H1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=C] |
CC(C)CC(=O)N1CCCN(C(=O)c2cccc(NS(=O)(=O)c3ccccc3)c2)CC1 | 1,174,841,001 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S][C][C][Ring2][Ring1][=Branch2] |
CCN(C[C@H]1CCCOCC1)C(C)(C)CN | 1,995,157,182 | [C][C][N][Branch1][O][C][C@H1][C][C][C][O][C][C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][N] |
Cc1oc(OC[C@H](N)CC2CC2)nc1C(=O)O | 2,012,607,237 | [C][C][O][C][Branch1][=N][O][C][C@H1][Branch1][C][N][C][C][C][C][Ring1][Ring1][=N][C][=Ring1][=N][C][=Branch1][C][=O][O] |
CN[C@H](CCN1CC[C@H]([C@@H](C)O)C1)c1ccc(Br)cc1 | 228,183,072 | [C][N][C@H1][Branch1][P][C][C][N][C][C][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][O][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
OCC[C@@H](N1CC2(CCC2)C1)C(F)(F)F | 1,918,511,657 | [O][C][C][C@@H1][Branch1][=C][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] |
C[C@@H]1CCC[C@](N)(C(=O)N2C[C@H]3C[C@@H](C2)N(Cc2ccccc2)C3)C1 | 2,067,533,424 | [C][C@@H1][C][C][C][C@][Branch1][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C@H1][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][C][Ring2][Ring1][Branch2] |
Cc1c(Br)ccc2nc(-c3sc4cc(Br)ccc4c3N)[nH]c12 | 587,030,098 | [C][C][=C][Branch1][C][Br][C][=C][C][N][=C][Branch2][Ring1][C][C][S][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][NH1][C][Ring2][Ring1][Branch1][=Ring1][S] |
CCN[C@H](c1cncs1)[C@H](OC)C1CN(C(=O)OC(C)(C)C)C1 | 1,981,325,618 | [C][C][N][C@H1][Branch1][Branch2][C][=C][N][=C][S][Ring1][Branch1][C@H1][Branch1][Ring1][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O] |
CCc1cc(O)nc(-c2ccc(N3C[C@@H](OC)CC[C@@H]3C)nc2)n1 | 866,072,202 | [C][C][C][=C][C][Branch1][C][O][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][C@@H1][Branch1][Ring1][O][C][C][C][C@@H1][Ring1][Branch2][C][N][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1] |