smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(=N\c1c(I)c(=O)n(C)c(=O)n1C)N(C)C ZINC000100256785 488494231 /nfs/dbraw/zinc/49/42/31/488494231.db2.gz HAYVCCYELZNLFV-WUXMJOGZSA-N 0 3 350.160 0.300 40 30 FCEBHN N#Cc1ccccc1OC[C@@H](O)CNCCNC(=O)Cc1ccc(O)cc1 ZINC000001532361 204012806 /nfs/dbraw/zinc/01/28/06/204012806.db2.gz YARKMNAWFIMDKV-SFHVURJKSA-N 0 3 369.421 0.952 40 30 in-man FCEBHN C#CCNC(=O)[C@H]1O[C@H](CCN2CCN(c3ccccc3)CC2)CC[C@@H]1O ZINC000030879187 533175029 /nfs/dbraw/zinc/17/50/29/533175029.db2.gz OYHYGUZYQQJZGG-UFYCRDLUSA-N 0 3 371.481 0.857 40 30 biogenic,in-vitro FCEBHN CCOC(=O)C(C#N)[C@H](c1ccc2c(c1)OCO2)N(CCO)CCO ZINC000001561586 204011591 /nfs/dbraw/zinc/01/15/91/204011591.db2.gz YANPPBDLIQOQBK-BBRMVZONSA-N 0 3 350.371 0.446 40 30 FCEBHN N/N=C1\C2CN3CC1(c1ccc(N4C(=O)CCC4=O)cc1)CN(C2)CC3 ZINC000103684245 488503300 /nfs/dbraw/zinc/50/33/00/488503300.db2.gz YKFRMZVGHODWSH-DYTRJAOYSA-N 0 3 353.426 0.154 40 30 FCEBHN O=C([C@H](O)CO)[C@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000005047798 534380532 /nfs/dbraw/zinc/38/05/32/534380532.db2.gz BZVNQJMWJJOFFB-JSMHZFJCSA-N 0 3 358.398 0.627 40 30 FCEBHN CN(NC=C(NNc1ccccc1)C(O)C(=O)[C@H](O)CO)c1ccccc1 ZINC000006178431 229146660 /nfs/dbraw/zinc/14/66/60/229146660.db2.gz UVWWDYHTEVCQAT-AXMVCVBNSA-N 0 3 372.425 0.652 40 30 FCEBHN O=C([C@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000102454382 527585892 /nfs/dbraw/zinc/58/58/92/527585892.db2.gz BZVNQJMWJJOFFB-HLKNDZICSA-N 0 3 358.398 0.627 40 30 FCEBHN CN(NC=C(NNc1ccccc1)C(O)C(=O)[C@H](O)CO)c1ccccc1 ZINC000006178434 229146950 /nfs/dbraw/zinc/14/69/50/229146950.db2.gz UVWWDYHTEVCQAT-RLDHZVPRSA-N 0 3 372.425 0.652 40 30 FCEBHN CCN(CC)C[C@@H]1OC[C@@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O ZINC000514288971 490768427 /nfs/dbraw/zinc/76/84/27/490768427.db2.gz LRMAUZQXOIJJAW-OWCLPIDISA-N 0 3 353.444 0.307 40 30 biogenic,in-vitro FCEBHN C=CCN1C[C@@H]2CN(C(=O)c3ncn(C)n3)CCC[C@]2(C(=O)OCC)C1 ZINC000585108065 491719575 /nfs/dbraw/zinc/71/95/75/491719575.db2.gz KNEIKSRIOIIZNZ-KDOFPFPSSA-N 0 3 361.446 0.718 40 30 FCEBHN O=C([C@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000018180699 534379810 /nfs/dbraw/zinc/37/98/10/534379810.db2.gz BZVNQJMWJJOFFB-SWZWJJTLSA-N 0 3 358.398 0.627 40 30 FCEBHN CCOC(=O)C(C#N)[C@H](c1ccc2c(c1)OCO2)N(CCO)CCO ZINC000001561587 487470031 /nfs/dbraw/zinc/47/00/31/487470031.db2.gz YANPPBDLIQOQBK-CJNGLKHVSA-N 0 3 350.371 0.446 40 30 FCEBHN O=C(CNC(=O)N1CCN(CC2CCOCC2)CC1)N1CCCCC1 ZINC000329692472 546561073 /nfs/dbraw/zinc/56/10/73/546561073.db2.gz WLTYUMMQKHGVCL-UHFFFAOYSA-N 0 3 352.479 0.957 40 30 FCEBHN O=C([C@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000018180705 534380272 /nfs/dbraw/zinc/38/02/72/534380272.db2.gz BZVNQJMWJJOFFB-VSPQDLKZSA-N 0 3 358.398 0.627 40 30 FCEBHN N=C(NC1=[NH+][C@@H](CC(=O)NCc2ccccc2)C([O-])=N1)Nc1ccccc1 ZINC000020635278 526804504 /nfs/dbraw/zinc/80/45/04/526804504.db2.gz DJHWRGTVYIGACC-HNNXBMFYSA-N 0 3 364.409 0.974 40 30 FCEBHN N#Cc1ccccc1OC[C@H](O)CNCCNC(=O)Cc1ccc(O)cc1 ZINC000001532360 210358440 /nfs/dbraw/zinc/35/84/40/210358440.db2.gz YARKMNAWFIMDKV-GOSISDBHSA-N 0 3 369.421 0.952 40 30 in-man FCEBHN N=C(NC1=[NH+][C@H](CC(=O)NCc2ccccc2)C([O-])=N1)Nc1ccccc1 ZINC000020635281 526805342 /nfs/dbraw/zinc/80/53/42/526805342.db2.gz DJHWRGTVYIGACC-OAHLLOKOSA-N 0 3 364.409 0.974 40 30 FCEBHN CCOC(=O)C(C#N)[C@@H](c1ccc2c(c1)OCO2)N(CCO)CCO ZINC000001561584 210359486 /nfs/dbraw/zinc/35/94/86/210359486.db2.gz YANPPBDLIQOQBK-XJKSGUPXSA-N 0 3 350.371 0.446 40 30 FCEBHN COC[C@H]1CCCN1C[C@@H]1OC[C@H](NC(=O)c2ccc(C#N)cc2)[C@H]1O ZINC000514288785 490768648 /nfs/dbraw/zinc/76/86/48/490768648.db2.gz CYSJHWWLODXVLB-VSZNYVQBSA-N 0 3 359.426 0.527 40 30 biogenic,in-vitro FCEBHN COCc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NCc2cccc(C#N)c2)nn1 ZINC000067899017 221302922 /nfs/dbraw/zinc/30/29/22/221302922.db2.gz LPCCNECHLXRSST-WNRNVDISSA-N 0 3 355.398 0.793 40 30 biogenic,in-vitro FCEBHN O=C([C@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000102454379 527584740 /nfs/dbraw/zinc/58/47/40/527584740.db2.gz BZVNQJMWJJOFFB-NWWKSOOCSA-N 0 3 358.398 0.627 40 30 FCEBHN CN(NC=C(NNc1ccccc1)C(O)C(=O)[C@H](O)CO)c1ccccc1 ZINC000006178437 229147412 /nfs/dbraw/zinc/14/74/12/229147412.db2.gz UVWWDYHTEVCQAT-LFYPNSJVSA-N 0 3 372.425 0.652 40 30 FCEBHN CCOC(=O)C(C#N)[C@@H](c1ccc2c(c1)OCO2)N(CCO)CCO ZINC000001561585 487470166 /nfs/dbraw/zinc/47/01/66/487470166.db2.gz YANPPBDLIQOQBK-CZUORRHYSA-N 0 3 350.371 0.446 40 30 FCEBHN CCN(CC)C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O ZINC000514288970 263774569 /nfs/dbraw/zinc/77/45/69/263774569.db2.gz LRMAUZQXOIJJAW-HRCADAONSA-N 0 3 353.444 0.307 40 30 biogenic,in-vitro FCEBHN O=C([C@H](O)CO)[C@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000005047796 534379880 /nfs/dbraw/zinc/37/98/80/534379880.db2.gz BZVNQJMWJJOFFB-MDHKXMTISA-N 0 3 358.398 0.627 40 30 FCEBHN CN(NC=C(NNc1ccccc1)C(O)C(=O)[C@H](O)CO)c1ccccc1 ZINC000006178440 229146928 /nfs/dbraw/zinc/14/69/28/229146928.db2.gz UVWWDYHTEVCQAT-TXUZXXMVSA-N 0 3 372.425 0.652 40 30 FCEBHN CN(NC=C(NNc1ccccc1)C(O)C(=O)[C@@H](O)CO)c1ccccc1 ZINC000016188784 229148801 /nfs/dbraw/zinc/14/88/01/229148801.db2.gz UVWWDYHTEVCQAT-NHXQAUBXSA-N 0 3 372.425 0.652 40 30 FCEBHN CN(NC=C(NNc1ccccc1)C(O)C(=O)[C@@H](O)CO)c1ccccc1 ZINC000016188780 229149352 /nfs/dbraw/zinc/14/93/52/229149352.db2.gz UVWWDYHTEVCQAT-NIWVTAJBSA-N 0 3 372.425 0.652 40 30 FCEBHN C[C@]1(N(CCN)S(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1 ZINC000575423048 491553294 /nfs/dbraw/zinc/55/32/94/491553294.db2.gz NONFRRPUMHMUKQ-AWEZNQCLSA-N 0 3 357.457 0.085 40 30 FCEBHN O=C([C@H](O)CO)[C@@H](O)C(=CNNc1ccccc1)NNc1ccccc1 ZINC000015922352 527585751 /nfs/dbraw/zinc/58/57/51/527585751.db2.gz BZVNQJMWJJOFFB-TYACIDQOSA-N 0 3 358.398 0.627 40 30 FCEBHN C[C@@]1(N(CCN)S(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1 ZINC000575423050 491553540 /nfs/dbraw/zinc/55/35/40/491553540.db2.gz NONFRRPUMHMUKQ-CQSZACIVSA-N 0 3 357.457 0.085 40 30 FCEBHN CCCCN(C)C[C@@H]1OC[C@H](NS(=O)(=O)c2cccc(C#N)c2)[C@H]1O ZINC000514289425 490768781 /nfs/dbraw/zinc/76/87/81/490768781.db2.gz SZGWFARKJLDGEJ-YESZJQIVSA-N 0 3 367.471 0.697 40 30 biogenic,in-vitro FCEBHN