smiles large_stringlengths 5 271 | zinc_id int64 213 2.38B | SELFIES stringlengths 13 1.1k |
|---|---|---|
CCN(CCOC)C1CCN(C(=O)[C@H]2CCOc3ccccc32)CC1 | 1,401,988,515 | [C][C][N][Branch1][Branch1][C][C][O][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C@H1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C] |
CCOC(=O)CCN(C)C[C@@H](O)COc1ccccc1C#N | 599,279,514 | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] |
CCCc1n[nH]cc1C(=O)NC1CC(N(C)C(=O)CC(C)=C(C)C)C1 | 1,339,265,624 | [C][C][C][C][=N][NH1][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][C][C][C][C][Ring1][=C] |
O=C(OC[C@@H]1CCCN(C(=O)Cc2cccs2)C1)c1ccncc1 | 1,860,062,592 | [O][=C][Branch2][Ring1][=Branch2][O][C][C@@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring1][=C][C][=C][C][=N][C][=C][Ring1][=Branch1] |
CCC(C)(C)C(=O)N[C@@H](C)[C@@H](C)NCC(=O)Nc1cccc(F)c1 | 1,505,682,675 | [C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
OCC1CCC(CNC[C@H]2OCC[C@@H]2F)CC1 | 2,026,793,521 | [O][C][C][C][C][C][Branch1][N][C][N][C][C@H1][O][C][C][C@@H1][Ring1][Branch1][F][C][C][Ring1][#C] |
CC1(C)CCO[C@H]1CCNC(=O)c1ncccc1Br | 1,964,825,265 | [C][C][Branch1][C][C][C][C][O][C@H1][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Br] |
CCNCCN(C)C(=O)C[C@@H]1CCCC1(F)F | 713,987,714 | [C][C][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][Ring1][Branch1][Branch1][C][F][F] |
CNC1(CC(=O)N[C@@H](C)c2ccncc2)CC1 | 1,925,317,300 | [C][N][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][#C] |
Cc1cc(CC(=O)C(C)(F)F)n(C)n1 | 306,179,664 | [C][C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][F][F][N][Branch1][C][C][N][=Ring1][=N] |
CCCn1cnc([C@H](O)C2(CN)CC(C)C2)c1 | 1,950,490,061 | [C][C][C][N][C][=N][C][Branch2][Ring1][C][C@H1][Branch1][C][O][C][Branch1][Ring1][C][N][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][=C] |
COCCOc1cc(C)ccc1CN1C(=O)N[C@H](CC=C(C)C)C1=O | 924,731,733 | [C][O][C][C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring1][O][=O] |
Cc1ccc(-c2nnc(N3CC[C@@H](C(N)=O)C3)n2CCNC(=O)Cc2cccc(F)c2)o1 | 1,542,320,898 | [C][C][=C][C][=C][Branch2][Ring2][O][C][=N][N][=C][Branch1][#C][N][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][N][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][#C] |
C[C@@H](N)C(=O)c1ccc(OC2CSC2)cc1 | 75,174,412 | [C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][S][C][Ring1][Ring2][C][=C][Ring1][O] |
CCCC(C)(C)C(=O)N1CC[C@@H]2CN(C(=O)CCCOC)C[C@@H]2C1 | 1,736,218,121 | [C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][O][C][C][C@@H1][Ring1][N][C][Ring1][S] |
Cc1n[nH]c(=NC[C@@H]2C[C@@H]3C=C[C@H]2C3)s1 | 1,962,242,846 | [C][C][=N][NH1][C][=Branch1][=C][=N][C][C@@H1][C][C@@H1][C][=C][C@H1][Ring1][=Branch1][C][Ring1][Branch1][S][Ring1][=C] |
Cn1cncc1[C@H](N)CC1[C@@H]2CCC[C@@H]12 | 1,930,515,788 | [C][N][C][=N][C][=C][Ring1][Branch1][C@H1][Branch1][C][N][C][C][C@@H1][C][C][C][C@@H1][Ring1][=Branch1][Ring1][Branch1] |
CCCOc1ccc(C(=O)N[C@@H](C)C(=O)NCc2cccs2)cc1 | 1,861,364,961 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] |
O[C@@H](C[C@H]1CC=CCC1)[C@@H]1C[C@@H](F)CN1 | 1,931,673,881 | [O][C@@H1][Branch1][#Branch2][C][C@H1][C][C][=C][C][C][Ring1][=Branch1][C@@H1][C][C@@H1][Branch1][C][F][C][N][Ring1][=Branch1] |
CNS(=O)(=O)c1ccc2c(c1)N(C(=O)c1cnn(C)c1I)CC2 | 815,693,999 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][S][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][I][C][C][Ring1][#C] |
COc1ccc2cc(C(=O)N3CCO[C@@H](c4ccc(Cl)c(Cl)c4)C3)c(C)nc2c1 | 589,539,668 | [C][O][C][=C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][C][Branch1][C][C][=N][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] |
CN(Cc1cscn1)C(=O)C(C)(C)CCN | 304,410,299 | [C][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][N] |
C[C@@H](NC(=O)OC(C)(C)C)c1cccc(NC(=O)c2ccc(O)c(O)c2)c1 | 2,174,795,432 | [C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Ring1][P] |
C=C(C)CCN1C[C@H]2[C@H](CNC(=O)c3nc4ncccn4n3)[C@H]2C1 | 978,873,825 | [C][=C][Branch1][C][C][C][C][N][C][C@H1][C@H1][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][N][Ring1][=Branch1][N][=Ring1][=Branch2][C@H1][Ring1][S][C][Ring2][Ring1][Ring1] |
CCOCCCC(=O)NC[C@@]1(C)CCCN(C(=O)[C@@H](C)CC)C1 | 1,299,685,578 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][C][C@@][Branch1][C][C][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][C][C][Ring1][=N] |
CC[C@](C)(O)Cn1c([C@H]2CCOC2)nnc1N1CCN(CC(=O)N2CCCC[C@H]2C)CC1 | 1,613,086,943 | [C][C][C@][Branch1][C][C][Branch1][C][O][C][N][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][C][C][Ring1][S] |
CCOC(=O)N1CCO[C@H](c2cnc[nH]2)CC1 | 616,686,923 | [C][C][O][C][=Branch1][C][=O][N][C][C][O][C@H1][Branch1][Branch2][C][=C][N][=C][NH1][Ring1][Branch1][C][C][Ring1][N] |
CCN(CC#N)[C@H](C)CNC(=O)c1ccc(F)c(NC(C)=O)c1 | 1,157,213,423 | [C][C][N][Branch1][Ring2][C][C][#N][C@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][Ring1][O] |
NN[C@H](C[C@@H]1[C@H]2[C@H]3C[C@@H]1C[C@H]32)c1cc[nH]n1 | 1,989,169,533 | [N][N][C@H1][Branch1][#C][C][C@@H1][C@H1][C@H1][C][C@@H1][Ring1][Branch1][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][C][=C][NH1][N][=Ring1][Branch1] |
O=C(/C=C/C1CCCC1)Nc1ccc(C2(NC(=O)c3ccc4c[nH]nc4c3)CCC2)cc1 | 1,790,514,951 | [O][=C][Branch1][#Branch2][/C][=C][/C][C][C][C][C][Ring1][Branch1][N][C][=C][C][=C][Branch2][Ring1][N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] |
C[C@@H](O)c1cccc(NC(=O)[C@]23C[C@H]2CN(C(=O)OC(C)(C)C)C3)c1 | 2,078,033,543 | [C][C@@H1][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@][C][C@H1][Ring1][Ring1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] |
CC[C@@H](C1CNC1)N(C)CC1CCN(C)CC1 | 716,133,053 | [C][C][C@@H1][Branch1][#Branch1][C][C][N][C][Ring1][Ring2][N][Branch1][C][C][C][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] |
Cc1c(C(=O)N2C[C@H](CNc3cncc(C#N)n3)C[C@@H]2C)nnn1C | 1,068,306,491 | [C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C@H1][Branch1][#C][C][N][C][=C][N][=C][C][Branch1][Ring1][C][#N][=N][Ring1][Branch2][C][C@@H1][Ring1][#C][C][N][=N][N][Ring2][Ring1][#Branch1][C] |
CCN(CC)CC(=O)N1CCN(C(=O)C(=O)N[C@H](C)CSc2ccc(C)cc2)CC1 | 566,697,970 | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][=Branch1] |
C[C@H](CN)[C@@H](O)c1cc2c(ncn2C)s1 | 1,962,492,220 | [C][C@H1][Branch1][Ring1][C][N][C@@H1][Branch1][C][O][C][=C][C][=C][Branch1][#Branch1][N][=C][N][Ring1][Branch1][C][S][Ring1][=Branch2] |
N#CCNC(=O)CN1C[C@@H]2C(NC(=O)C3CCC(F)(F)CC3)[C@H]2C1 | 1,114,882,846 | [N][#C][C][N][C][=Branch1][C][=O][C][N][C][C@@H1][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C@H1][Ring1][=C][C][Ring1][P] |
COc1ccc(C)c([C@]2(O)C[C@@H]3C[C@H]2C[C@H]3N)c1 | 2,308,979,614 | [C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][S][C@][Branch1][C][O][C][C@@H1][C][C@H1][Ring1][=Branch1][C][C@H1][Ring1][Branch1][N][=C][Ring1][S] |
CC(=O)C[C@@H]1CCCCN1Cc1nc(C)no1 | 93,484,844 | [C][C][=Branch1][C][=O][C][C@@H1][C][C][C][C][N][Ring1][=Branch1][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1] |
CN[C@H](C[C@@H]1C[C@@H]1F)[C@@H]1C[C@@H]1COC | 1,888,131,443 | [C][N][C@H1][Branch1][Branch2][C][C@@H1][C][C@@H1][Ring1][Ring1][F][C@@H1][C][C@@H1][Ring1][Ring1][C][O][C] |
CC[C@@H](Nc1cccc2nncn12)[C@@H](C)N | 1,924,567,759 | [C][C][C@@H1][Branch1][#C][N][C][=C][C][=C][C][=N][N][=C][N][Ring1][=Branch2][Ring1][Branch1][C@@H1][Branch1][C][C][N] |
C[C@@H]1C[C@@H](O)CCN1CCC(=O)c1ccc(Br)cc1 | 705,622,647 | [C][C@@H1][C][C@@H1][Branch1][C][O][C][C][N][Ring1][#Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] |
N#Cc1nc(=N[C@H](CNC(=O)C[C@H]2COC(=O)C2)C2CC2)cc[nH]1 | 1,096,631,002 | [N][#C][C][=N][C][=Branch2][Ring1][N][=N][C@H1][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C@H1][C][O][C][=Branch1][C][=O][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][NH1][Ring2][Ring1][=Branch1] |
O=C1C[C@H](c2c[nH]c3cc(F)ccc23)CN1 | 309,232,715 | [O][=C][C][C@H1][Branch1][P][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][N][Ring1][#C] |
CC1CC(OC(=O)[C@@H](C)c2ccnn2C)C1 | 817,739,818 | [C][C][C][C][Branch2][Ring1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][C][=C][C][=N][N][Ring1][Branch1][C][C][Ring1][#C] |
O=C(CCCN1CCCC1)N[C@H](CO)CNC(=O)c1ncc[nH]1 | 1,382,418,338 | [O][=C][Branch1][O][C][C][C][N][C][C][C][C][Ring1][Branch1][N][C@H1][Branch1][Ring1][C][O][C][N][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1] |
Cn1cnc2cc([C@H](O)[C@@H]3[C@H]4CC[C@H]43)cnc21 | 2,213,015,497 | [C][N][C][=N][C][=C][C][Branch1][=C][C@H1][Branch1][C][O][C@@H1][C@H1][C][C][C@H1][Ring1][Ring2][Ring1][Branch1][=C][N][=C][Ring1][=N][Ring1][S] |
CCCc1cccc(C(C)C)c1NC(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)no1 | 471,894,984 | [C][C][C][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] |
CC(C)c1ccc(C(=O)Nc2sccc2C(=O)Nc2cccc3c2OCC[C@@H]3O)cc1 | 768,475,443 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][N][C][S][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C@@H1][Ring1][=Branch1][O][C][=C][Ring2][Ring1][N] |
O=CN(C1CCC1)[C@]1(C(=O)O)C[C@@H]2C[C@@H]2C1 | 1,938,638,618 | [O][=C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch2] |
O=C1CCNCCCN1CCc1ccccc1 | 259,453,864 | [O][=C][C][C][N][C][C][C][N][Ring1][Branch2][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] |
CC1(C)CC[C@@](CN)(OC[C@@H]2[C@H]3COC[C@H]32)C1 | 2,023,284,472 | [C][C][Branch1][C][C][C][C][C@@][Branch1][Ring1][C][N][Branch1][=N][O][C][C@@H1][C@H1][C][O][C][C@H1][Ring1][Branch1][Ring1][=Branch1][C][Ring1][S] |
CN(C[C@@H]1CCCCO1)C[C@H](N)C(C)(C)C | 42,464,002 | [C][N][Branch1][#Branch2][C][C@@H1][C][C][C][C][O][Ring1][=Branch1][C][C@H1][Branch1][C][N][C][Branch1][C][C][Branch1][C][C][C] |
CCN(CCCBr)C(=O)[C@@H]1Cc2ccccc2CO1 | 700,676,110 | [C][C][N][Branch1][Branch1][C][C][C][Br][C][=Branch1][C][=O][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][#Branch2] |
N[C@@H](Cc1ncc[nH]1)c1cscc1F | 1,884,746,078 | [N][C@@H1][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][S][C][=C][Ring1][Branch1][F] |
C[C@@H]1C[C@@H]1N(CCO)C(=O)C1(C(C)(F)F)CC1 | 2,002,044,319 | [C][C@@H1][C][C@@H1][Ring1][Ring1][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch1] |
C[C@@]12CC[C@@H]1CN(S(=O)(=O)CCF)C2 | 1,907,743,020 | [C][C@@][C][C][C@@H1][Ring1][Ring2][C][N][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][F][C][Ring1][=N] |
CN(C)C[C@@H](N)C(=O)CC1CC2(C1)CC21CC1 | 2,017,349,455 | [C][N][Branch1][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring2][C][Ring1][Ring2][C][C][Ring1][Ring2][C][C][Ring1][Ring1] |
Cc1c(NC(=O)C(=O)N2CCO[C@@H]([C@@H]3CCCO3)C2)nnn1CCOc1ccc(F)cc1 | 645,361,048 | [C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][O][C@@H1][Branch1][Branch2][C@@H1][C][C][C][O][Ring1][Branch1][C][Ring1][O][N][=N][N][Ring2][Ring1][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] |
CCOC(=O)c1cnc(NC(=O)N2CC[C@@H](C3CCCC3)C2)n1C | 421,111,387 | [C][C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C@@H1][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][N][Ring2][Ring1][C][C] |
COC[C@@H](NC(=O)OC(C)(C)C)[C@@H](N)c1cccc(OCF)c1 | 2,246,164,372 | [C][O][C][C@@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][=C][C][=C][C][Branch1][Ring2][O][C][F][=C][Ring1][=Branch2] |
C[C@@H](CN1CC[C@H](N)C1=O)c1ccccc1 | 127,085,635 | [C][C@@H1][Branch1][=N][C][N][C][C][C@H1][Branch1][C][N][C][Ring1][=Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] |
C[C@@H]1N=C(C2C[C@@H](C)O[C@H](C)C2)NC1=O | 724,240,123 | [C][C@@H1][N][=C][Branch1][#C][C][C][C@@H1][Branch1][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2][N][C][Ring1][=N][=O] |
CC[C@@H](C)NC(=O)[C@@H](C)N1CCCC(=O)CC1 | 1,997,801,698 | [C][C][C@@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][C][C][N][C][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2] |
CC[C@@H](CSC)N(C)C[C@@H](CCN)OC | 401,255,313 | [C][C][C@@H1][Branch1][Ring2][C][S][C][N][Branch1][C][C][C][C@@H1][Branch1][Ring2][C][C][N][O][C] |
C[C@H]1OCC[C@H]1N1C[C@@H]2CC[C@]2(CC(=O)O)C1 | 2,297,889,137 | [C][C@H1][O][C][C][C@H1][Ring1][Branch1][N][C][C@@H1][C][C][C@][Ring1][Ring2][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][Ring1][O] |
C=C=CCC[C@]1(C(=O)O)CN(C(=O)OC(C)(C)C)CC[C@H]1OC | 1,986,258,336 | [C][=C][=C][C][C][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][C@H1][Ring1][S][O][C] |
CCO[C@@H]1CCC[C@H](O[C@H]2COC[C@@H]2I)C1 | 721,626,771 | [C][C][O][C@@H1][C][C][C][C@H1][Branch1][#Branch2][O][C@H1][C][O][C][C@@H1][Ring1][Branch1][I][C][Ring1][=N] |
CCO[C@@H]1C[C@@H]2CN(c3ccncc3N)C[C@@H]21 | 2,213,696,945 | [C][C][O][C@@H1][C][C@@H1][C][N][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C@@H1][Ring1][N][Ring1][=C] |
O[C@H](C[C@@H]1[C@H]2C[C@@H]3[C@H]1[C@@H]3C2)C12CC(CN1)C2 | 1,989,039,497 | [O][C@H1][Branch1][#C][C][C@@H1][C@H1][C][C@@H1][C@H1][Ring1][Branch1][C@@H1][Ring1][Ring1][C][Ring1][=Branch1][C][C][C][Branch1][Branch1][C][N][Ring1][Branch1][C][Ring1][=Branch1] |
COc1cc(NC(=O)N[C@@H](C)c2ccc(N3CCCCC3=O)cc2)cc(OC)c1C(C)C | 810,202,778 | [C][O][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O][C][Branch1][C][C][C] |
C[C@H]1CN(Cc2sccc2Br)C[C@@H](CC(=O)O)O1 | 1,876,024,364 | [C][C@H1][C][N][Branch1][#Branch2][C][C][S][C][=C][C][=Ring1][Branch1][Br][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][O][Ring1][P] |
CC(C)CC(C)(C)C(=O)N[C@@H](C)CNCc1ccc2c(c1)nnn2C | 1,498,158,193 | [C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=N][N][Ring1][=Branch1][C] |
O=C(NC[C@H](CO)NCc1nc(O)n[nH]1)c1ccc(Cl)o1 | 1,403,653,532 | [O][=C][Branch2][Ring1][Ring2][N][C][C@H1][Branch1][Ring1][C][O][N][C][C][=N][C][Branch1][C][O][=N][NH1][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][O][Ring1][=Branch1] |
Cn1ccnc1[C@H](NC(=O)N(Cc1ccccc1)[C@H]1CCCC1(C)C)c1cccc(F)c1 | 429,206,857 | [C][N][C][=C][N][=C][Ring1][Branch1][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][C][C][Ring1][Branch1][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] |
COc1ccc(-c2csc3ncnc(N4C[C@H](C(F)(F)F)[C@@H](C(F)(F)F)C4)c23)cc1 | 674,409,049 | [C][O][C][=C][C][=C][Branch2][Ring2][=C][C][=C][S][C][=N][C][=N][C][Branch2][Ring1][N][N][C][C@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C@@H1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][N] |
O=C1N[C@@]2(CNCc3cccs3)CC[C@H]1C2 | 1,936,557,907 | [O][=C][N][C@@][Branch1][O][C][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C@H1][Ring1][=C][C][Ring1][=N] |
CC[C@@H]1SC[C@@H](C(=O)O)N1C(=O)c1ccc(Cl)nc1Cl | 233,921,981 | [C][C][C@@H1][S][C][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][Cl] |
C=C(C)Cn1c([C@H](CC)CO)nnc1N1CCCO[C@H](C)C1 | 1,524,279,208 | [C][=C][Branch1][C][C][C][N][C][Branch1][Branch2][C@H1][Branch1][Ring1][C][C][C][O][=N][N][=C][Ring1][#Branch2][N][C][C][C][O][C@H1][Branch1][C][C][C][Ring1][Branch2] |
CC[C@@H](CC(=N)N)N1CC[C@@H](CCN(C)C)C1 | 700,837,231 | [C][C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][N][N][C][C][C@@H1][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][#Branch2] |
CC#CCNC[C@H]1CCN(C(=O)c2[nH]c(O)nc2C)C[C@@H]1C | 1,184,629,966 | [C][C][#C][C][N][C][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][NH1][C][Branch1][C][O][=N][C][=Ring1][=Branch1][C][C][C@@H1][Ring1][#C][C] |
CN(C)[C@@H]1C[C@H]2C[C@@H]1CN2[C@@H]1C[C@H](N)C12CCC2 | 2,318,655,636 | [C][N][Branch1][C][C][C@@H1][C][C@H1][C][C@@H1][Ring1][Branch1][C][N][Ring1][Branch1][C@@H1][C][C@H1][Branch1][C][N][C][Ring1][Branch1][C][C][C][Ring1][Ring2] |
C[C@@H](CC(=O)NC1CC(N(C)C(=O)CCC2CC2)C1)n1cccc1 | 1,426,109,930 | [C][C@@H1][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Ring1][C][Ring1][=N][N][C][=C][C][=C][Ring1][Branch1] |
C[S@](=O)C1(CNC(=O)C(=O)Nc2cccc(N3CCN(CC4CC4)CC3)c2)CCC1 | 437,134,316 | [C][S@][=Branch1][C][=O][C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#Branch2][=C][Ring1][S][C][C][C][Ring2][Ring1][O] |
CCN(CC)CCNC[C@@H]1C[C@H]2CC[C@H]1O2 | 304,282,645 | [C][C][N][Branch1][Ring1][C][C][C][C][N][C][C@@H1][C][C@H1][C][C][C@H1][Ring1][=Branch1][O][Ring1][Branch1] |
Cc1nnc(S[C@H]([C@@H](C)N)C(F)(F)F)o1 | 51,038,063 | [C][C][=N][N][=C][Branch2][Ring1][C][S][C@H1][Branch1][=Branch1][C@@H1][Branch1][C][C][N][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][=C] |
CCN[C@@H](C)[C@H](NCC)c1ccc(=N)[nH]c1 | 1,980,500,682 | [C][C][N][C@@H1][Branch1][C][C][C@H1][Branch1][Ring2][N][C][C][C][C][=C][C][=Branch1][C][=N][NH1][C][=Ring1][#Branch1] |
COCC1(CNC(=O)C(=O)N2CCC[C@@H](CC(N)=O)C2)CC1 | 656,080,467 | [C][O][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] |
CC[C@H](C)[C@@H](NC)C(=O)c1ccn(C)n1 | 1,962,437,653 | [C][C][C@H1][Branch1][C][C][C@@H1][Branch1][Ring1][N][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1] |
c1cc(CN[C@@H](C2CCC2)[C@@H]2CCOC2)on1 | 1,945,560,232 | [C][C][=C][Branch2][Ring1][Ring1][C][N][C@@H1][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][C@@H1][C][C][O][C][Ring1][Branch1][O][N][=Ring1][P] |
COC(=O)N1C[C@H]2CC[C@H]1[C@@H](CNC(=O)N(C1CC1)[C@@H](C)C1CC1)C2 | 496,981,711 | [C][O][C][=Branch1][C][=O][N][C][C@H1][C][C][C@H1][Ring1][=Branch1][C@@H1][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C@@H1][Branch1][C][C][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1] |
CC1CCC(N[C@H]2CO[C@H](C)C2)(C(=O)O)CC1 | 2,304,672,847 | [C][C][C][C][C][Branch1][N][N][C@H1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][Ring1][S] |
CN[C@H](CC[C@@H](C)COC)C(C)(C)O | 1,887,116,526 | [C][N][C@H1][Branch1][#Branch2][C][C][C@@H1][Branch1][C][C][C][O][C][C][Branch1][C][C][Branch1][C][C][O] |
COc1ccnc(-c2c(C)cnn2C)c1N | 2,211,093,258 | [C][O][C][=C][C][=N][C][Branch1][N][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][=C][Ring1][=N][N] |
NC[C@]1(F)C[C@@H](C(=O)c2ncc(C3CC3)cn2)C1 | 2,082,001,731 | [N][C][C@][Branch1][C][F][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=N][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=N][Ring1][=Branch2][C][Ring1][S] |
C[C@@H](Sc1ccnc2cc(Cl)ccc12)C(=O)Nc1ccc(=O)n(Cc2ccccc2)c1 | 749,917,892 | [C][C@@H1][Branch2][Ring1][Ring1][S][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=C] |
C[C@H]1[C@H](C)CN1[C@]1(C(=O)O)CCN(C)C1(C)C | 2,306,622,321 | [C][C@H1][C@H1][Branch1][C][C][C][N][Ring1][Branch1][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][Ring1][=Branch2][Branch1][C][C][C] |
C[C@H]1C[C@@H](C)O[C@@H]1C(=O)N(C)CC1CC1 | 337,410,823 | [C][C@H1][C][C@@H1][Branch1][C][C][O][C@@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Ring1][Ring1] |
Cc1sncc1[C@]1(O)[C@@H](C)CNC[C@H]1C | 1,958,628,610 | [C][C][S][N][=C][C][=Ring1][Branch1][C@][Branch1][C][O][C@@H1][Branch1][C][C][C][N][C][C@H1][Ring1][Branch2][C] |
Cc1ccncc1[C@H](C)NCCN1C[C@H]2C[C@@H]2C1 | 1,967,515,302 | [C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][C][N][C][C@H1][C][C@@H1][Ring1][Ring1][C][Ring1][=Branch1] |
C[C@H](N)[C@@H](c1cccc(F)c1)N1CC2(CN(C(=O)OC(C)(C)C)C2)C1 | 2,044,615,019 | [C][C@H1][Branch1][C][N][C@@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C][Branch2][Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][O][C][Ring1][=C] |