smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)NC4=O)O[C@H]1CO ZINC000003873882 561684255 /nfs/dbraw/zinc/68/42/55/561684255.db2.gz QEHOIJJIZXRMAN-RRBJNQGOSA-N 0 0 570.385 3.246 10 5 KGBERN Cc1ccc(C(=O)N2CCC3(CC2)C(=O)N(CC(=O)N2CCC(C)CC2)CN3c2ccccc2)cc1[N+](=O)[O-] ZINC000016647436 553570847 /nfs/dbraw/zinc/57/08/47/553570847.db2.gz VYOIEXIEWNPVPN-UHFFFAOYSA-N 0 0 533.629 3.443 10 5 KGBERN CCOC(=O)c1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccc(OC)cc1OC ZINC000017434208 561755339 /nfs/dbraw/zinc/75/53/39/561755339.db2.gz FHQKBBWORTYUBR-QCWLDUFUSA-N 0 0 528.521 3.226 10 5 KGBERN COc1cc(/C=c2/sc3nc4ccccc4n3c2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000020228727 553616753 /nfs/dbraw/zinc/61/67/53/553616753.db2.gz GEQDFASRZXPMDZ-DEDYPNTBSA-N 0 0 509.521 3.141 10 5 KGBERN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N1CCC2(CC1)C(=O)N(CC(=O)N1CCCCC1)CN2c1ccccc1 ZINC000034847545 554021030 /nfs/dbraw/zinc/02/10/30/554021030.db2.gz LGQXHZSVRMOYDE-SDNWHVSQSA-N 0 0 531.613 3.288 10 5 KGBERN C[C@@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000049952345 562695757 /nfs/dbraw/zinc/69/57/57/562695757.db2.gz UMCMPZBLKLEWAF-IVDGPIMFSA-O 0 0 615.898 3.225 10 5 KGBERN CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1 ZINC000064622628 554513409 /nfs/dbraw/zinc/51/34/09/554513409.db2.gz UKFQQYJAYUAYES-DTMHFWPESA-O 0 0 548.656 3.403 10 5 world KGBERN CO[C@@]1(C)O[C@@H]2[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)CO[C@@H](OCc3ccccc3)[C@H]2O[C@]1(C)OC ZINC000065734629 554527335 /nfs/dbraw/zinc/52/73/35/554527335.db2.gz UWCRVYUXUGBXOU-ZBCFHKMVSA-N 0 0 503.504 3.203 10 5 in-vitro KGBERN COC(=O)c1cc(C(=O)NCCN2C(=O)C=CC2=O)ccc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc21 ZINC000065748671 554527486 /nfs/dbraw/zinc/52/74/86/554527486.db2.gz IXKUZNQNLTXLHZ-UHFFFAOYSA-O 0 0 511.514 3.140 10 5 in-vitro KGBERN COC(=O)c1ccc(C(=O)NCCN2C(=O)C=CC2=O)cc1-c1c2ccc(N)cc2[o+]c2cc(N)ccc21 ZINC000065748672 554527470 /nfs/dbraw/zinc/52/74/70/554527470.db2.gz FRJYMDDPQDLPRG-UHFFFAOYSA-O 0 0 511.514 3.140 10 5 in-vitro KGBERN CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1 ZINC000077301006 553660624 /nfs/dbraw/zinc/66/06/24/553660624.db2.gz IAUNDDKJZIEYFB-DTMHFWPESA-O 0 0 564.655 3.109 10 5 in-vitro KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000085590779 553684795 /nfs/dbraw/zinc/68/47/95/553684795.db2.gz UMCMPZBLKLEWAF-QSAZUQHXSA-O 0 0 615.898 3.225 10 5 in-vitro KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000098052535 554176010 /nfs/dbraw/zinc/17/60/10/554176010.db2.gz UMCMPZBLKLEWAF-CUNIOKQCSA-O 0 0 615.898 3.225 10 5 in-vitro KGBERN O=[N+]([O-])c1ccccc1-c1nnc2c3ccccc3nc(N3CCN(S(=O)(=O)c4ccccc4)CC3)n21 ZINC000103124700 555292494 /nfs/dbraw/zinc/29/24/94/555292494.db2.gz QPOIDAGSLIDZFS-UHFFFAOYSA-N 0 0 515.555 3.364 10 5 KGBERN Cc1c(C(=O)NCc2cccnc2)nn(-c2cccc(F)c2)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000103246389 555343595 /nfs/dbraw/zinc/34/35/95/555343595.db2.gz DTSLGKDPIHEEGK-UHFFFAOYSA-N 0 0 596.597 3.366 10 5 KGBERN CO[C@H]1[C@H](O)[C@H](O)[C@@H](n2c3c4[nH]c5c(cccc5Cl)c4c4c(c3c3cccc(Cl)c32)C(=O)NC4=O)O[C@H]1CO ZINC000105414685 562825235 /nfs/dbraw/zinc/82/52/35/562825235.db2.gz QEHOIJJIZXRMAN-OMIPMBFTSA-N 0 0 570.385 3.246 10 5 KGBERN CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O[C@@H]2[C@H]3OC(C)(C)O[C@H]3[C@@H](COC(=O)c3ccccc3)O[C@@H]2Oc2ccc([N+](=O)[O-])cc2)O[C@H]1C ZINC000150352073 571462314 /nfs/dbraw/zinc/46/23/14/571462314.db2.gz JGJSBSOTXIBFBI-VQJYNTHVSA-N 0 0 717.677 3.001 10 5 KGBERN CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1 ZINC000248199606 717164757 /nfs/dbraw/zinc/16/47/57/717164757.db2.gz UKFQQYJAYUAYES-DGDDCJCISA-O 0 0 548.656 3.403 10 5 KGBERN CC/C(=C(\c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)cc1)c1ccccc1 ZINC000248199611 717164803 /nfs/dbraw/zinc/16/48/03/717164803.db2.gz UKFQQYJAYUAYES-QGQGWULQSA-O 0 0 548.656 3.403 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@@H]3C[C@H](O)[C@]12C ZINC000253528245 717165840 /nfs/dbraw/zinc/16/58/40/717165840.db2.gz UMCMPZBLKLEWAF-AXTYMLBHSA-O 0 0 615.898 3.225 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C ZINC000256112354 717176018 /nfs/dbraw/zinc/17/60/18/717176018.db2.gz UMCMPZBLKLEWAF-LIRWHBMUSA-O 0 0 615.898 3.225 10 5 KGBERN C[C@@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@]21C ZINC000256112355 717176177 /nfs/dbraw/zinc/17/61/77/717176177.db2.gz UMCMPZBLKLEWAF-WBLXRQMISA-O 0 0 615.898 3.225 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000256112357 717175959 /nfs/dbraw/zinc/17/59/59/717175959.db2.gz UMCMPZBLKLEWAF-WDQCMGCZSA-O 0 0 615.898 3.225 10 5 KGBERN C[C@@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@@H]3C[C@@H](O)[C@@]21C ZINC000256112358 717176087 /nfs/dbraw/zinc/17/60/87/717176087.db2.gz UMCMPZBLKLEWAF-ZEBLUODISA-O 0 0 615.898 3.225 10 5 KGBERN CC/C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)cc1)c1ccccc1 ZINC000306147148 717181992 /nfs/dbraw/zinc/18/19/92/717181992.db2.gz UKFQQYJAYUAYES-SXAKUJTMSA-O 0 0 548.656 3.403 10 5 KGBERN CC/C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)cc1)c1ccccc1 ZINC000306147149 717181815 /nfs/dbraw/zinc/18/18/15/717181815.db2.gz UKFQQYJAYUAYES-VHDMCFTKSA-O 0 0 548.656 3.403 10 5 KGBERN CC/C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)cc1)c1ccccc1 ZINC000504397668 717183342 /nfs/dbraw/zinc/18/33/42/717183342.db2.gz UKFQQYJAYUAYES-MQFZQWTISA-O 0 0 548.656 3.403 10 5 KGBERN CC/C(=C(/c1ccccc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1 ZINC000504397669 717183506 /nfs/dbraw/zinc/18/35/06/717183506.db2.gz UKFQQYJAYUAYES-UMAQODQLSA-O 0 0 548.656 3.403 10 5 KGBERN COc1cc2c(cc1OC)[C@H](Cc1cc(OC)c(OC)c(OC)c1)[N@@+](C)(CCCOS(=O)(=O)[O-])CC2 ZINC000504696516 717183263 /nfs/dbraw/zinc/18/32/63/717183263.db2.gz JNJPMULHLYLHIJ-FNZWTVRRSA-O 0 0 526.628 3.226 10 5 KGBERN CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]2O)cc1)c1ccccc1 ZINC000575417690 717184326 /nfs/dbraw/zinc/18/43/26/717184326.db2.gz IAUNDDKJZIEYFB-ALILTKLHSA-O 0 0 564.655 3.109 10 5 KGBERN CC/C(=C(\c1ccc(O)cc1)c1ccc(OCC[N+](C)(C)[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@@H]2O)cc1)c1ccccc1 ZINC000575417691 717184393 /nfs/dbraw/zinc/18/43/93/717184393.db2.gz IAUNDDKJZIEYFB-QRCHGAPGSA-O 0 0 564.655 3.109 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]21C ZINC000575627391 717184223 /nfs/dbraw/zinc/18/42/23/717184223.db2.gz UMCMPZBLKLEWAF-FOLLHXQOSA-O 0 0 615.898 3.225 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]21C ZINC000575627396 717184160 /nfs/dbraw/zinc/18/41/60/717184160.db2.gz UMCMPZBLKLEWAF-GHZDXPOYSA-O 0 0 615.898 3.225 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@@]21C ZINC000575627399 717184430 /nfs/dbraw/zinc/18/44/30/717184430.db2.gz UMCMPZBLKLEWAF-LFCQNMMESA-O 0 0 615.898 3.225 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@@]21C ZINC000575627400 717184295 /nfs/dbraw/zinc/18/42/95/717184295.db2.gz UMCMPZBLKLEWAF-QKFOTAJJSA-O 0 0 615.898 3.225 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@H]3[C@@H](C[C@H](O)[C@]12C)[C@@]1(C)CC[C@@H](O)C[C@H]1C[C@@H]3O ZINC000605697889 717186200 /nfs/dbraw/zinc/18/62/00/717186200.db2.gz UMCMPZBLKLEWAF-JZPBUSKLSA-O 0 0 615.898 3.225 10 5 KGBERN C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C ZINC000605697890 717186261 /nfs/dbraw/zinc/18/62/61/717186261.db2.gz UMCMPZBLKLEWAF-WONQEWJPSA-O 0 0 615.898 3.225 10 5 KGBERN