smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CC#CCN[C@@H]1CCN(C(=O)c2c[nH]cc2-c2cnn(C)c2)C1 | 1,182,529,637 | [C][C][#C][C][N][C@@H1][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][Ring1][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring2][Ring1][C] |
CCCc1nc(N2C[C@H](C)O[C@H](C)C2)cc(N2[C@H](C)COC[C@H]2C)n1 | 1,869,229,141 | [C][C][C][C][=N][C][Branch1][#C][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][=C][C][Branch1][=N][N][C@H1][Branch1][C][C][C][O][C][C@H1][Ring1][#Branch1][C][=N][Ring2][Ring1][=Branch1] |
CCC[C@H](CNc1cn[nH]c(=NC)c1)OC | 1,987,554,003 | [C][C][C][C@H1][Branch1][#C][C][N][C][C][=N][NH1][C][=Branch1][Ring1][=N][C][C][=Ring1][Branch2][O][C] |
C1CC[C@H](CCOC[C@@H]2[C@H]3CCOC[C@H]32)NC1 | 1,945,021,637 | [C][C][C][C@H1][Branch1][S][C][C][O][C][C@@H1][C@H1][C][C][O][C][C@H1][Ring1][=Branch1][Ring1][#Branch1][N][C][Ring1][P] |
Fc1cccc(CN2CCC[C@@H]3NCC[C@H]32)n1 | 1,944,876,763 | [F][C][=C][C][=C][C][Branch1][#C][C][N][C][C][C][C@@H1][N][C][C][C@H1][Ring1][Branch1][Ring1][=Branch2][=N][Ring1][S] |
CN[C@H](C)COc1ccc(C)cc1C(=O)O | 1,986,539,462 | [C][N][C@H1][Branch1][C][C][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
CC(C)(C)OC(=O)N(C[C@@H](O)CC12CCC(CC1)CC2)C(C)(C)C | 2,012,810,371 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C] |
CO[C@](C)(CNC(=O)c1ccc2c(=O)n3c(nc2c1)CCCCC3)COCc1ccccc1 | 1,278,805,193 | [C][O][C@][Branch1][C][C][Branch2][Ring1][P][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][C][=O][N][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][C][Ring1][#Branch2][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COC[C@H](C)C(=O)NCCN(C)C(=O)[C@@H]1CCNC(=O)CC1 | 1,387,670,503 | [C][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@H1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2] |
O=C(O)[C@@H](F)CCNC(=O)N1CCCC12CC2 | 1,996,539,439 | [O][=C][Branch1][C][O][C@@H1][Branch1][C][F][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][Ring1] |
Cc1nc(N2C[C@@H](Br)[C@H](N(C)C)C2)n(C(C)C)c1C | 2,141,074,124 | [C][C][N][=C][Branch2][Ring1][C][N][C][C@@H1][Branch1][C][Br][C@H1][Branch1][=Branch1][N][Branch1][C][C][C][C][Ring1][=Branch2][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][P][C] |
CCC[C@]1(c2ccccc2)c2c(ccc(F)c2F)N(Cc2cc[n+]([O-])cc2)C(=O)N1CC(F)(F)F | 58,580,957 | [C][C][C][C@][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][O][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][Branch1][=N][C][C][=C][C][=N+1][Branch1][C][O-1][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring2][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][F] |
O=C(O)CO[C@@H](c1ccc(Br)s1)C12CC(CCN1)C2 | 2,341,409,956 | [O][=C][Branch1][C][O][C][O][C@@H1][Branch1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][C][Branch1][=Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch1] |
CO/C=C(\C)C(=O)N[C@@H]1[C@H]2COC[C@@H]1CN(C(=O)[C@@H](C)NC(=O)OCc1ccccc1)C2 | 1,797,621,817 | [C][O][/C][=C][Branch1][C][\C][C][=Branch1][C][=O][N][C@@H1][C@H1][C][O][C][C@@H1][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1] |
C=C[C@H](COC)NC(=O)N1CCC[C@H](CC(=O)OC(C)C)C1 | 1,255,014,412 | [C][=C][C@H1][Branch1][Ring2][C][O][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Ring1][=N] |
CN[C@H](c1cc(OC)ns1)[C@@H]1CCCN1C | 700,222,444 | [C][N][C@H1][Branch1][N][C][=C][C][Branch1][Ring1][O][C][=N][S][Ring1][#Branch1][C@@H1][C][C][C][N][Ring1][Branch1][C] |
CNc1ccnc(CN2CC[C@@H](F)C2)c1F | 1,939,314,243 | [C][N][C][=C][C][=N][C][Branch1][N][C][N][C][C][C@@H1][Branch1][C][F][C][Ring1][=Branch1][=C][Ring1][=N][F] |
C[C@@H]1COCCN1c1nnc(-c2cc(Br)cn2C)n1C[C@@H]1CCCSC1 | 1,512,537,947 | [C][C@@H1][C][O][C][C][N][Ring1][=Branch1][C][=N][N][=C][Branch1][N][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][N][Ring1][N][C][C@@H1][C][C][C][S][C][Ring1][=Branch1] |
C1C[C@H]2CC(NCCN3CCNCC3)C[C@@H]2C1 | 1,950,250,826 | [C][C][C@H1][C][C][Branch1][N][N][C][C][N][C][C][N][C][C][Ring1][=Branch1][C][C@@H1][Ring1][=C][C][Ring1][P] |
C[C@](N[C@H](CCO)COCc1ccccc1)(C(=O)O)C1CCCC1 | 2,306,223,451 | [C][C@][Branch2][Ring1][Ring1][N][C@H1][Branch1][Ring2][C][C][O][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][Branch1] |
COc1ccc(CN2CCNCCC23CC3)cc1Br | 2,107,507,465 | [C][O][C][=C][C][=C][Branch1][#C][C][N][C][C][N][C][C][C][Ring1][#Branch1][C][C][Ring1][Ring1][C][=C][Ring1][S][Br] |
CNC(C)(C)CN(C)Cc1c(C)nn(C)c1C | 2,014,378,737 | [C][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C] |
Cn1ncc(Br)c1C(=O)N1CC[C@@H](CO)[C@H](N)C1 | 2,058,541,439 | [C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][N][C][Ring1][=Branch2] |
CCC[C@@H](NC(C)=O)C(=O)N[C@@H]1CCc2nc(NC(=O)C3(C(=O)OC)CC3)sc2C1 | 1,825,284,224 | [C][C][C][C@@H1][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C@@H1][C][C][C][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][#Branch1][S][C][=Ring1][#C][C][Ring2][Ring1][Ring1] |
CN(CCCN(C)C(=O)[C@H]1CC=CCC1)C[C@@H](O)c1ccccc1F | 1,673,417,495 | [C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][C][=C][C][C][Ring1][=Branch1][C][C@@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] |
C[C@H]1CN(Cc2ccccc2)CCCN1Cc1csc(C(=O)O)n1 | 382,576,483 | [C][C@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Ring1][=C][C][C][=C][S][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][Ring1][Branch2] |
CC[C@@](O)(CCNC(=O)OC(C)(C)C)[C@H](NC)c1csnc1C | 1,989,705,919 | [C][C][C@@][Branch1][C][O][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][Ring1][N][C][C][=C][S][N][=C][Ring1][Branch1][C] |
NC(=O)CCCNC1CC(C(F)(F)F)C1 | 1,932,720,652 | [N][C][=Branch1][C][=O][C][C][C][N][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][Branch2] |
C[C@@H]1C[C@@H]1COC[C@H](CN)C(F)(F)F | 1,955,694,775 | [C][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C][C@H1][Branch1][Ring1][C][N][C][Branch1][C][F][Branch1][C][F][F] |
CNC(=O)NC[C@@H]1CN(C(=O)N[C@@H](C)C[C@H](C)N)CCO1 | 529,338,154 | [C][N][C][=Branch1][C][=O][N][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][C@H1][Branch1][C][C][N][C][C][O][Ring1][#C] |
C=CCO[C@@H](C)C(=O)N1C[C@@H](C)[C@H](CNCc2ccn(C)n2)C1 | 1,107,062,299 | [C][=C][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C@H1][Branch1][=C][C][N][C][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][C][Ring1][#C] |
N#Cc1cccnc1NC[C@@H]1CCC[C@@H]1NC(=O)CCn1cnnn1 | 1,105,672,113 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][N][=N][Ring1][Branch1] |
CN[C@@H](C)[C@@H](NC(=O)c1ccc(Br)cc1OC)C1CC1 | 2,176,004,948 | [C][N][C@@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O][C][C][C][C][Ring1][Ring1] |
CCCN[C@H]([C@@H](C)CCOC)[C@H](COCC)NC(=O)OC(C)(C)C | 1,996,024,213 | [C][C][C][N][C@H1][Branch1][=Branch2][C@@H1][Branch1][C][C][C][C][O][C][C@H1][Branch1][Branch1][C][O][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] |
CCC(=O)N(CCOC)C1CCN(C(=O)c2cc(C)cc(C)c2)CC1 | 1,432,352,299 | [C][C][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][S] |
CC(C)(C)OC(=O)NCC1(F)CC([C@H](O)c2ccnn2C2CC2)C1 | 1,998,073,421 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][F][C][C][Branch1][P][C@H1][Branch1][C][O][C][=C][C][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][C][Ring1][#C] |
CC(C)(C)C[C@H](O)CN[C@@H]1CCC[C@@]1(C)O | 304,462,274 | [C][C][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][C][N][C@@H1][C][C][C][C@@][Ring1][Branch1][Branch1][C][C][O] |
CCN[C@@H](c1cc(Cl)cc(Br)c1)C(C)(C)OC(C)C | 2,136,671,148 | [C][C][N][C@@H1][Branch1][#C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Br][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][C] |
COCCCNC(=S)NNC(=O)[C@@H](C)Oc1ccc(C(C)(C)C)cc1 | 2,851,853 | [C][O][C][C][C][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] |
O[C@H]1CN(c2cncc(I)n2)C[C@H]1O | 1,957,299,177 | [O][C@H1][C][N][Branch1][N][C][=C][N][=C][C][Branch1][C][I][=N][Ring1][#Branch1][C][C@H1][Ring1][N][O] |
Cc1ccc(-n2nccc2NS(=O)(=O)c2ccccc2S(=O)(=O)NC2CC2)nn1 | 444,051,449 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][N][N][=C][C][=C][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][=N][Ring2][Ring1][N] |
O=C(CCCc1nc(-c2cccs2)no1)N[C@@H](c1ccc(Cl)cc1)c1ccsc1 | 512,229,724 | [O][=C][Branch2][Ring1][Ring2][C][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][O][Ring1][#Branch2][N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1] |
CCN(C(=O)C1CCCCCC1)[C@@H]1CCN(C(=O)CCCOC)C1 | 1,704,615,359 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][#Branch1][C@@H1][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][N] |
COc1ccc(CCC(=O)N2CCC[C@H](CN(C)CC(C)C)C2)cn1 | 1,376,285,276 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][N][C][N][Branch1][C][C][C][C][Branch1][C][C][C][C][Ring1][=N][C][=N][Ring2][Ring1][#Branch1] |
O=C(c1noc2c1CCC2)N1C[C@H](Br)CCC12CC2 | 2,227,494,225 | [O][=C][Branch1][=N][C][=N][O][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][N][C][C@H1][Branch1][C][Br][C][C][C][Ring1][#Branch1][C][C][Ring1][Ring1] |
Cc1ccc(C)c(S(=O)(=O)N2CCN(C(=O)CCC(=O)NCCc3ccon3)CC2)c1 | 537,668,958 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][O][N][=Ring1][Branch1][C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][=C] |
CO[C@H](C(=O)NC1CC(CNCCc2ccccc2)C1)C1CCCC1 | 1,282,074,959 | [C][O][C@H1][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C][C][C][C][C][C][Ring1][Branch1] |
CO[C@H]1C[C@@H](CNc2c[nH]c(C)cc2=N)C1 | 1,917,618,318 | [C][O][C@H1][C][C@@H1][Branch1][#C][C][N][C][=C][NH1][C][Branch1][C][C][=C][C][Ring1][#Branch1][=N][C][Ring1][=C] |
CCOC1CC(NCCCC2CNC2)C1 | 709,540,825 | [C][C][O][C][C][C][Branch1][O][N][C][C][C][C][C][N][C][Ring1][Ring2][C][Ring1][N] |
CCN(C(=O)OC(C)(C)C)[C@@H](C)CN[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)[C@@H]1C | 2,305,153,087 | [C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][N][C@@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Ring1][S][C] |
Cc1ccc([C@H](NC(=O)N[C@H](C)CC[S@](C)=O)C(F)(F)F)o1 | 594,163,961 | [C][C][=C][C][=C][Branch2][Ring1][=C][C@H1][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][S@][Branch1][C][C][=O][C][Branch1][C][F][Branch1][C][F][F][O][Ring2][Ring1][Branch1] |
COc1ccccc1N(C)S(=O)(=O)c1ccc(C)c(C(=O)NC[C@@H](OC)C(=O)O)c1 | 427,793,926 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][O][=C][Ring1][P] |
N[C@H]1CCN(C[C@@H]2CCNC2=O)c2ccccc21 | 2,065,482,567 | [N][C@H1][C][C][N][Branch1][#Branch2][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] |
COCc1ccc([C@@H](N)[C@]2(NC(=O)OC(C)(C)C)CCOC2)s1 | 1,900,146,339 | [C][O][C][C][=C][C][=C][Branch2][Ring1][N][C@@H1][Branch1][C][N][C@][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][O][C][Ring1][=N][S][Ring2][Ring1][Ring2] |
CN(CCc1nccs1)c1nnc(CN2CCCC2=O)n1C[C@@]1(N(C)C)CCSC1 | 1,768,863,048 | [C][N][Branch1][#Branch2][C][C][C][=N][C][=C][S][Ring1][Branch1][C][=N][N][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][N][Ring1][N][C][C@@][Branch1][=Branch1][N][Branch1][C][C][C][C][C][S][C][Ring1][Branch2] |
CC(C)(C)OC(=O)N[C@](C)(C(=O)c1csc(C(F)F)c1)C1CC1 | 1,978,579,910 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C@][Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][Ring1][Branch2][C][C][C][Ring1][Ring1] |
C[C@H]1CO[C@@H](CN=c2[nH]c(Cl)ncc2F)C1 | 1,979,302,358 | [C][C@H1][C][O][C@@H1][Branch1][#C][C][N][=C][NH1][C][Branch1][C][Cl][=N][C][=C][Ring1][#Branch1][F][C][Ring1][#C] |
C[C@@]1(C(=O)NNC(=O)COc2ccccc2O)CCOC1 | 754,401,276 | [C][C@@][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][O][C][Ring2][Ring1][Ring2] |
CC[C@@H]1C[C@@H]1C(=O)N[C@H](C)[C@H]1CCNC1 | 1,933,968,905 | [C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C@H1][C][C][N][C][Ring1][Branch1] |
COC[C@]1(C)C=CCN1[C@@H](C)CNCC(C)C | 2,248,609,172 | [C][O][C][C@][Branch1][C][C][C][=C][C][N][Ring1][=Branch1][C@@H1][Branch1][C][C][C][N][C][C][Branch1][C][C][C] |
CN(C(=O)Cc1ccccc1O)C1CC(CO)C1 | 2,073,295,669 | [C][N][Branch1][#C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][Ring1][C][O][C][Ring1][=Branch1] |
O=C(CNC(=O)c1cccnc1)NN=Cc1cnc2ncccn12 | 755,773,772 | [O][=C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][N][=C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] |
N#CCN(C1CC1)S(=O)(=O)c1ccc2nc(O)ccc2c1 | 268,219,845 | [N][#C][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][O][C][=C][C][Ring1][#Branch1][=C][Ring1][O] |
CN(C[C@@H]1CCN1C(=O)C#CC1CC1)C(=O)[C@@H]1CCCN1C(N)=O | 977,931,409 | [C][N][Branch2][Ring1][Ring1][C][C@@H1][C][C][N][Ring1][Ring2][C][=Branch1][C][=O][C][#C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][Branch1][C][N][=O] |
CN=c1cc(CN2CCCC[C@@H]2[C@@H](C)NC(=O)OC(C)(C)C)cc[nH]1 | 2,046,491,780 | [C][N][=C][C][=C][Branch2][Ring1][N][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][NH1][Ring2][Ring1][#Branch1] |
CC(C)c1c(-c2ccc3nncn3c2)[nH][nH]c1=N | 2,041,839,743 | [C][C][Branch1][C][C][C][=C][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][C][=Ring1][=Branch2][NH1][NH1][C][Ring1][=C][=N] |
CC[C@](N)(CN1C2CCC1(C)CC2)C(=O)O | 1,995,437,016 | [C][C][C@][Branch1][C][N][Branch1][S][C][N][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O] |
Cc1cnc(CO[C@@H](CN)C(C)C)cn1 | 1,958,087,160 | [C][C][=C][N][=C][Branch1][=N][C][O][C@@H1][Branch1][Ring1][C][N][C][Branch1][C][C][C][C][=N][Ring1][=C] |
Cc1cc(N2CCC3(CCC(O)CC3)C2)cnn1 | 2,066,737,638 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][O][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][Ring1][O][=C][N][=N][Ring1][P] |
CN[C@H](C)c1ccnc(N2CCC[C@](C)(O)C2)c1 | 253,070,364 | [C][N][C@H1][Branch1][C][C][C][=C][C][=N][C][Branch1][#C][N][C][C][C][C@][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][=C][Ring1][=C] |
CCOC(=O)CCSC[C@H](N)[C@H]1CCOC1 | 2,243,293,789 | [C][C][O][C][=Branch1][C][=O][C][C][S][C][C@H1][Branch1][C][N][C@H1][C][C][O][C][Ring1][Branch1] |
CC(=O)NCC(C)(C)C(=O)NC[C@@H]1OC[C@@H]2CCN(C(=O)c3ccc(F)cc3F)C[C@@H]21 | 1,784,644,352 | [C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C@@H1][Ring1][S][Ring2][Ring1][Ring1] |
CCNC(=O)CN1CC(C)(C)OC2(CCC2)C1 | 2,247,354,193 | [C][C][N][C][=Branch1][C][=O][C][N][C][C][Branch1][C][C][Branch1][C][C][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][O] |
O=C(NCC[C@@H]1CCCS1)NCC(F)(F)C1(O)CCCCC1 | 1,371,902,712 | [O][=C][Branch1][O][N][C][C][C@@H1][C][C][C][S][Ring1][Branch1][N][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][O][C][C][C][C][C][Ring1][#Branch1] |
CCCN(CCC)N[C@@H]1CC[C@@H]2CN(C)C[C@H]21 | 2,302,404,196 | [C][C][C][N][Branch1][Ring2][C][C][C][N][C@@H1][C][C][C@@H1][C][N][Branch1][C][C][C][C@H1][Ring1][=Branch1][Ring1][=Branch2] |
COc1cc(Cl)ccc1CNS(=O)(=O)N(C)CCC#N | 107,707,349 | [C][O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N] |
O=C(CCc1nc[nH]n1)NCc1nc(O)cc(CNCCF)n1 | 1,316,717,031 | [O][=C][Branch1][#Branch2][C][C][C][N][=C][NH1][N][=Ring1][Branch1][N][C][C][=N][C][Branch1][C][O][=C][C][Branch1][=Branch1][C][N][C][C][F][=N][Ring1][N] |
Cc1ccc(-n2ccnn2)c(C(=O)NC[C@@H]2OC[C@@H]3CCN(C(=O)[C@H]4CCOC4)C[C@@H]32)c1 | 1,790,315,807 | [C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][C@@H1][O][C][C@@H1][C][C][N][Branch1][N][C][=Branch1][C][=O][C@H1][C][C][O][C][Ring1][Branch1][C][C@@H1][Ring1][=N][Ring1][S][=C][Ring2][Ring1][#C] |
CC1(C)Cc2ccccc2N(C[C@H](O)CCN)C1 | 2,055,494,007 | [C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C@H1][Branch1][C][O][C][C][N][C][Ring1][P] |
CC[C@@H](N)[C@H](C)Oc1nnnn1-c1ccccc1 | 2,056,263,104 | [C][C][C@@H1][Branch1][C][N][C@H1][Branch1][C][C][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] |
COc1cc(Cn2ccc(CN)c2C)sn1 | 400,717,211 | [C][O][C][C][=C][Branch1][=C][C][N][C][=C][C][Branch1][Ring1][C][N][=C][Ring1][#Branch1][C][S][N][=Ring1][=C] |
CN[C@H](C)c1ccc(N(Cc2ccccc2)OC)cc1C(F)(F)F | 1,942,643,234 | [C][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][#C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][Ring1][S][C][Branch1][C][F][Branch1][C][F][F] |
C[C@H](NCCOC(F)(F)F)[C@H]1CCCNC1 | 569,918,726 | [C][C@H1][Branch1][=N][N][C][C][O][C][Branch1][C][F][Branch1][C][F][F][C@H1][C][C][C][N][C][Ring1][=Branch1] |
CCc1c(C(=O)N2CCC[C@@H](c3ccncc3)CC2)nnn1CC | 2,062,081,820 | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][=N][N][=N][N][Ring2][Ring1][Ring2][C][C] |
CCn1c(O)nnc1C1CCN(Cc2ccc(COC)cc2)CC1 | 645,099,871 | [C][C][N][C][Branch1][C][O][=N][N][=C][Ring1][=Branch1][C][C][C][N][Branch1][#C][C][C][=C][C][=C][Branch1][Ring2][C][O][C][C][=C][Ring1][=Branch2][C][C][Ring1][S] |
COc1ccc(C(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c2ccnc(OC)c2F)cc1 | 1,795,910,446 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C@H1][Branch1][Ring2][C][Ring1][Branch2][C@@H1][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][=C][Ring2][Ring1][=N] |
C[C@H](Br)C1(NC(=O)[C@]23CO[C@](C(F)(F)F)(C2)C3)CC1 | 2,338,470,453 | [C][C@H1][Branch1][C][Br][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C@][C][O][C@][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][Ring1][S] |
CC/C(C)=C\C(=O)N1CC[C@@H]1CNC(=O)c1cccc(C(C)C)n1 | 1,759,852,290 | [C][C][/C][Branch1][C][C][=C][\C][=Branch1][C][=O][N][C][C][C@@H1][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][=Branch2] |
CC(C)CCCN1C[C@H]2C[C@@H](NC(=O)c3cccc(O)n3)C[C@H]1C2 | 1,484,315,969 | [C][C][Branch1][C][C][C][C][C][N][C][C@H1][C][C@@H1][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][O][=N][Ring1][#Branch1][C][C@H1][Ring1][P][C][Ring1][S] |
Cc1c(COC[C@@H]2CNC[C@@H](C)C2)cnn1C | 2,000,790,038 | [C][C][=C][Branch1][#C][C][O][C][C@@H1][C][N][C][C@@H1][Branch1][C][C][C][Ring1][#Branch1][C][=N][N][Ring1][#C][C] |
CN1CCC(N2CCC(NC(=O)C3=NN(Cc4ccc(F)cc4)C(=O)CC3)CC2)CC1 | 747,773,784 | [C][N][C][C][C][Branch2][Ring2][O][N][C][C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][=N][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][=C] |
C[C@H](C(=O)NCCC[C@H]1CCCN1C(=O)c1cnco1)C1CCC1 | 1,284,477,158 | [C][C@H1][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][O][Ring1][Branch1][C][C][C][C][Ring1][Ring2] |
COC(=O)c1cc(C(=O)N2CC[C@H](C(C)C)C2)n(-c2ccccc2)n1 | 1,772,840,023 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring2][Ring1][Branch1] |
Cc1cccc(N2C[C@H](C)O[C@H](CCO)C2)n1 | 1,972,572,925 | [C][C][=C][C][=C][C][Branch1][P][N][C][C@H1][Branch1][C][C][O][C@H1][Branch1][Ring2][C][C][O][C][Ring1][#Branch2][=N][Ring1][S] |
CO[C@@H](CCNC(=O)NCC1(c2ccccc2)CC1)C(F)(F)F | 344,582,905 | [C][O][C@@H1][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Branch1][C][F][Branch1][C][F][F] |
CC[C@](C)(CN)C(=O)N[C@H]1CCCC[C@H]1CO | 300,739,398 | [C][C][C@][Branch1][C][C][Branch1][Ring1][C][N][C][=Branch1][C][=O][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][O] |
Cc1cn2nc(Cl)cc(-c3c(Cl)ccc(Cl)c3F)c2n1 | 2,204,411,723 | [C][C][=C][N][N][=C][Branch1][C][Cl][C][=C][Branch1][S][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][F][C][Ring1][S][=N][Ring2][Ring1][Ring1] |
CN(c1nc(NN)ns1)[C@H]1CCC[C@@H]1F | 1,962,631,109 | [C][N][Branch1][N][C][=N][C][Branch1][Ring1][N][N][=N][S][Ring1][#Branch1][C@H1][C][C][C][C@@H1][Ring1][Branch1][F] |
CN=c1[nH]cc(C)c(=NC[C@@H]2C[C@@H]2CC(C)C)[nH]1 | 388,087,225 | [C][N][=C][NH1][C][=C][Branch1][C][C][C][=Branch1][=C][=N][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][Branch1][C][C][C][NH1][Ring1][S] |
C=C(C)[C@@H](CC(=O)O[C@H](C)c1cn(CC(=O)O)nn1)OCC | 1,573,320,954 | [C][=C][Branch1][C][C][C@@H1][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][O][C@H1][Branch1][C][C][C][=C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][=N][Ring1][=Branch2][O][C][C] |