smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(O)C[C@H](O)c1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@@H]1OC=C[C@@]41O ZINC000106715903 291331026 /nfs/dbraw/zinc/33/10/26/291331026.db2.gz DTAYYQSEJFBYEB-LJFLUMBXSA-N 0 0 428.393 2.002 10 5 IEBERN CC(C)(O)C[C@H](O)c1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@H]1OC=C[C@@]41O ZINC000035458932 519364620 /nfs/dbraw/zinc/36/46/20/519364620.db2.gz DTAYYQSEJFBYEB-KXCAIWMCSA-N 0 0 428.393 2.002 10 5 IEBERN CCn1cc[n+](-c2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000012523930 523489244 /nfs/dbraw/zinc/48/92/44/523489244.db2.gz JQAIQHNZQATDOV-UHFFFAOYSA-N 0 0 425.450 2.437 10 5 IEBERN CC(C)(O)C[C@H](O)c1ccc(O)c2c(=O)c3c(O)c4c(cc3oc12)O[C@H]1OC=C[C@]41O ZINC000031164808 291331015 /nfs/dbraw/zinc/33/10/15/291331015.db2.gz DTAYYQSEJFBYEB-AUJNIPSBSA-N 0 0 428.393 2.002 10 5 IEBERN COC(=O)[C@]1(C(F)(F)F)N=C(c2nc3ccc([N+](=O)[O-])cc3s2)OC(N(C)C)=N1 ZINC000020215494 569356026 /nfs/dbraw/zinc/35/60/26/569356026.db2.gz GASRWUANXWOUQZ-AWEZNQCLSA-N 0 0 431.352 2.331 10 5 IEBERN COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc(O)c4c(=O)c31)O[C@H]1OC=C[C@]21O ZINC000225460491 291334403 /nfs/dbraw/zinc/33/44/03/291334403.db2.gz VTTCGBFKWPZDFS-QUFLZPINSA-N 0 0 442.420 2.305 10 5 IEBERN Nc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1cc([N+](=O)[O-])c(Cl)c2[N+](=O)[O-] ZINC000033884189 527556827 /nfs/dbraw/zinc/55/68/27/527556827.db2.gz MAAPNJREWZCIGO-UHFFFAOYSA-N 0 0 447.795 2.237 10 5 IEBERN COCCCN(CC(=O)N(CCOC)Cc1cccn1C)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000035745512 568918224 /nfs/dbraw/zinc/91/82/24/568918224.db2.gz MXEOKLITSIJCSP-UHFFFAOYSA-N 0 0 446.504 2.087 10 5 IEBERN CC1(C)O[C@H]2[C@@H](O1)[C@@H](COC(=O)c1ccccc1)O[C@H](Oc1ccc([N+](=O)[O-])cc1)[C@@H]2O ZINC000077311779 569293565 /nfs/dbraw/zinc/29/35/65/569293565.db2.gz CSHZQZHFVYLOSN-YRIDSSQKSA-N 0 0 445.424 2.437 10 5 in-vitro IEBERN COC(=O)[C@@]1(C(F)(F)F)N=C(c2nc3ccc([N+](=O)[O-])cc3s2)OC(N(C)C)=N1 ZINC000020215496 523826652 /nfs/dbraw/zinc/82/66/52/523826652.db2.gz GASRWUANXWOUQZ-CQSZACIVSA-N 0 0 431.352 2.331 10 5 IEBERN O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12)N1CCN(c2ccccc2F)CC1 ZINC000035870798 526515254 /nfs/dbraw/zinc/51/52/54/526515254.db2.gz FMLCBMBYVCEYJX-XMSQKQJNSA-N 0 0 440.475 2.460 10 5 IEBERN O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCOC[C@H]12)N1CCN(c2ccccc2F)CC1 ZINC000035870800 526569662 /nfs/dbraw/zinc/56/96/62/526569662.db2.gz FMLCBMBYVCEYJX-PGRDOPGGSA-N 0 0 440.475 2.460 10 5 IEBERN COc1cc(-c2nc3s/c(=C/c4cccc([N+](=O)[O-])c4)c(=O)n3n2)cc(OC)c1OC ZINC000033335067 557114047 /nfs/dbraw/zinc/11/40/47/557114047.db2.gz HUPNLUHOBRXRBK-LZYBPNLTSA-N 0 0 440.437 2.300 10 5 IEBERN COc1cc(-c2nc3s/c(=C/c4ccc([N+](=O)[O-])cc4)c(=O)n3n2)cc(OC)c1OC ZINC000033334986 521905847 /nfs/dbraw/zinc/90/58/47/521905847.db2.gz JVPZFOAMCPPYJZ-LZYBPNLTSA-N 0 0 440.437 2.300 10 5 IEBERN COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc(O)c4c(=O)c31)O[C@H]1OC=C[C@@]21O ZINC000225460522 291334470 /nfs/dbraw/zinc/33/44/70/291334470.db2.gz VTTCGBFKWPZDFS-WLFWSYEOSA-N 0 0 442.420 2.305 10 5 IEBERN COc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c2nc2c3c(=O)[nH]c(=O)n2C)cc1 ZINC000001516606 568836285 /nfs/dbraw/zinc/83/62/85/568836285.db2.gz HVTSKKYMAQPZIW-UHFFFAOYSA-N 0 0 432.396 2.249 10 5 IEBERN CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1 ZINC000048546892 569258224 /nfs/dbraw/zinc/25/82/24/569258224.db2.gz GSLXCMZGSLLSLE-AALSBFMBSA-N 0 0 425.394 2.311 10 5 IEBERN COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc(O)c4c(=O)c31)O[C@@H]1OC=C[C@@]21O ZINC000225460595 291334430 /nfs/dbraw/zinc/33/44/30/291334430.db2.gz VTTCGBFKWPZDFS-XEPVPBEXSA-N 0 0 442.420 2.305 10 5 IEBERN COCCN(CC(=O)Nc1ncc(C)s1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000035758499 523658013 /nfs/dbraw/zinc/65/80/13/523658013.db2.gz TZYJHHZOYVIFGK-UHFFFAOYSA-N 0 0 448.910 2.289 10 5 IEBERN COc1c2c(cc3oc4c([C@H](O)CC(C)(C)O)ccc(O)c4c(=O)c31)O[C@@H]1OC=C[C@]21O ZINC000225460561 291334452 /nfs/dbraw/zinc/33/44/52/291334452.db2.gz VTTCGBFKWPZDFS-XENMCESMSA-N 0 0 442.420 2.305 10 5 IEBERN COc1cc(-c2nc3s/c(=C/c4ccccc4[N+](=O)[O-])c(=O)n3n2)cc(OC)c1OC ZINC000033335070 521907491 /nfs/dbraw/zinc/90/74/91/521907491.db2.gz YFNWKADXYXAXKY-MHWRWJLKSA-N 0 0 440.437 2.300 10 5 IEBERN O=C(NCc1ccco1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12 ZINC000035870442 526777692 /nfs/dbraw/zinc/77/76/92/526777692.db2.gz JGMAOEUZMHIUFG-UYAOXDASSA-N 0 0 434.456 2.162 10 5 IEBERN CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])O1 ZINC000048546890 569258236 /nfs/dbraw/zinc/25/82/36/569258236.db2.gz GSLXCMZGSLLSLE-YIDVYQOGSA-N 0 0 425.394 2.311 10 5 IEBERN O=C(NCc1ccco1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cnccn3)C[C@H]12 ZINC000035870443 526779279 /nfs/dbraw/zinc/77/92/79/526779279.db2.gz JGMAOEUZMHIUFG-AZUAARDMSA-N 0 0 434.456 2.162 10 5 IEBERN O=c1/c(=C\c2cccc([N+](=O)[O-])c2)sc2nc(=O)c(Cc3ccccc3Cl)nn12 ZINC000033334966 527432772 /nfs/dbraw/zinc/43/27/72/527432772.db2.gz LEAUVYKXOVFXBK-CXUHLZMHSA-N 0 0 426.841 2.211 10 5 IEBERN