smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(/C=C\c1ccc(/C=C\C(=O)c2ccccc2O)cc1)c1ccccc1O ZINC000004945959 527654102 /nfs/dbraw/zinc/65/41/02/527654102.db2.gz GSFRPUAGDBMSNQ-VMNXYWKNSA-N 0 2 370.404 4.890 40 30 FJEBLN N=C1SC(=Cc2cccc(Cl)c2Cl)C(O)=C1c1nccs1 ZINC000135860544 570628405 /nfs/dbraw/zinc/62/84/05/570628405.db2.gz JWNWPPAIXVDRBY-LBIGTAQFSA-N 0 2 355.271 4.868 40 30 FJEBLN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(-c3ccc(Cl)cc3)cs2)c1 ZINC000059387418 571090431 /nfs/dbraw/zinc/09/04/31/571090431.db2.gz HQPAZDRSHYLCTN-QGMBQPNBSA-N 0 2 374.809 4.523 40 30 FJEBLN N=C1SC(=Cc2ccc(Cl)cc2Cl)C(O)=C1c1nccs1 ZINC000033708853 571310582 /nfs/dbraw/zinc/31/05/82/571310582.db2.gz NESHSZKCFWCNAH-FDMSUBTMSA-N 0 2 355.271 4.868 40 30 FJEBLN COc1ccc2c(c1)Cc1sc(/N=C\c3ccc(C)c([N+](=O)[O-])c3)nc1-2 ZINC000409057671 570717244 /nfs/dbraw/zinc/71/72/44/570717244.db2.gz QGJGOGWNVSALDQ-JMIUGGIZSA-N 0 2 365.414 4.690 40 30 FJEBLN O=[N+]([O-])c1ccc(O)c(-c2ccc(C=NNc3cccc(Cl)c3)o2)c1 ZINC000035188682 571075992 /nfs/dbraw/zinc/07/59/92/571075992.db2.gz SGCJRGJKXNLHNI-VXLYETTFSA-N 0 2 357.753 4.660 40 30 FJEBLN CC(=O)c1ccc(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)cc1 ZINC000006022695 204235021 /nfs/dbraw/zinc/23/50/21/204235021.db2.gz TUHSMVNSJPITOD-OEAKJJBVSA-N 0 2 374.396 4.844 40 30 FJEBLN O=C([O-])c1ccc(N[NH+]=Cc2sc(Nc3ccccc3)nc2Cl)cc1 ZINC000007890753 206211193 /nfs/dbraw/zinc/21/11/93/206211193.db2.gz LFOKJFDLXKTEDN-VXLYETTFSA-N 0 2 372.837 4.684 40 30 FJEBLN Cc1cc(/C=N\c2ccc([N+](=O)[O-])cc2O)c(C)n1-c1ccc(F)cc1 ZINC000004859427 570671850 /nfs/dbraw/zinc/67/18/50/570671850.db2.gz VLWCATJYLYOPOH-NHDPSOOVSA-N 0 2 353.353 4.598 40 30 FJEBLN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(Cl)cc1/C=N/O ZINC000409076824 570718978 /nfs/dbraw/zinc/71/89/78/570718978.db2.gz CJCFXRKZFPFPAD-FBCYGCLPSA-N 0 2 360.675 4.867 40 30 FJEBLN COc1ccccc1Oc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 ZINC000409071166 570719480 /nfs/dbraw/zinc/71/94/80/570719480.db2.gz IHHHAUYYZUPQNT-FYJGNVAPSA-N 0 2 364.357 4.852 40 30 FJEBLN COc1cccc(Oc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)c1 ZINC000409104498 570722656 /nfs/dbraw/zinc/72/26/56/570722656.db2.gz JDHZJODHMUOQAM-FYJGNVAPSA-N 0 2 364.357 4.852 40 30 FJEBLN Oc1c(Cl)cc(C=NNc2ccc(C(F)(F)F)cn2)cc1Cl ZINC000409097014 570723147 /nfs/dbraw/zinc/72/31/47/570723147.db2.gz LUEHBHVCZVYMJQ-DENHBWNVSA-N 0 2 350.127 4.559 40 30 FJEBLN Cc1ccccc1/N=C/c1cc(Br)c(O)c(Br)c1 ZINC000005548985 571295016 /nfs/dbraw/zinc/29/50/16/571295016.db2.gz FULJYUQPNYQHJV-CAOOACKPSA-N 0 2 369.056 4.976 40 30 FJEBLN N=C1SC(=Cc2ccc(Cl)cc2Cl)C(O)=C1c1nccs1 ZINC000138100334 571311054 /nfs/dbraw/zinc/31/10/54/571311054.db2.gz NESHSZKCFWCNAH-DDTOVUNLSA-N 0 2 355.271 4.868 40 30 FJEBLN Cc1nc(NN=Cc2cc(Cl)cc(Cl)c2O)cc(-c2ccccc2)n1 ZINC000004595545 206179613 /nfs/dbraw/zinc/17/96/13/206179613.db2.gz OCSBOJKTKSWURY-UFFVCSGVSA-N 0 2 373.243 4.910 40 30 FJEBLN Cc1nc(N=NCc2cc(Cl)cc(Cl)c2O)cc(-c2ccccc2)n1 ZINC000004595545 206179616 /nfs/dbraw/zinc/17/96/16/206179616.db2.gz OCSBOJKTKSWURY-UFFVCSGVSA-N 0 2 373.243 4.910 40 30 FJEBLN COc1cc(/C=[NH+]\C2CCCCC2)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408965550 570704695 /nfs/dbraw/zinc/70/46/95/570704695.db2.gz IRDOIILKIUIKGR-UCQKPKSFSA-N 0 2 367.445 4.724 40 30 FJEBLN N=C1SC(=Cc2cccc(Cl)c2Cl)C(O)=C1c1nccs1 ZINC000107759701 571310831 /nfs/dbraw/zinc/31/08/31/571310831.db2.gz JWNWPPAIXVDRBY-UTMUVHJLSA-N 0 2 355.271 4.868 40 30 FJEBLN O=[N+]([O-])c1cccc(/C=N/c2ccc3oc(-c4ccccc4)nc3c2)c1O ZINC000005005923 570675148 /nfs/dbraw/zinc/67/51/48/570675148.db2.gz FCLGVDAIDMUYKC-CIAFOILYSA-N 0 2 359.341 4.859 40 30 FJEBLN COc1ccc(Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)cc1 ZINC000409074400 570719751 /nfs/dbraw/zinc/71/97/51/570719751.db2.gz QVIGMFQEZANQRG-FYJGNVAPSA-N 0 2 364.357 4.852 40 30 FJEBLN Cc1ccc(-c2nc3ccccc3[nH]2)cc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000005490768 570960997 /nfs/dbraw/zinc/96/09/97/570960997.db2.gz PJDFBYNLGROMOJ-WSDLNYQXSA-N 0 2 372.384 4.903 40 30 FJEBLN COC(=O)c1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)cc1 ZINC000000864833 219332860 /nfs/dbraw/zinc/33/28/60/219332860.db2.gz NVTCZXFMYOABSY-YDZHTSKRSA-N 0 2 372.380 4.738 40 30 FJEBLN N#CC1c2ccccc2C=NN1C(=O)N(c1ccccc1)c1ccccc1 ZINC000001615061 204013388 /nfs/dbraw/zinc/01/33/88/204013388.db2.gz YFDGFNISEBMGNI-NRFANRHFSA-N 0 2 352.397 4.859 40 30 FJEBLN N#C[C@H]1c2ccccc2C=NN1C(=O)N(c1ccccc1)c1ccccc1 ZINC000001615061 204013392 /nfs/dbraw/zinc/01/33/92/204013392.db2.gz YFDGFNISEBMGNI-NRFANRHFSA-N 0 2 352.397 4.859 40 30 FJEBLN C/C(=N\Nc1ccccc1)c1c(O)c2ccccc2n(-c2ccccc2)c1=O ZINC000100293685 222241035 /nfs/dbraw/zinc/24/10/35/222241035.db2.gz VHCGECWEDYDWFD-LFVJCYFKSA-N 0 2 369.424 4.532 40 30 FJEBLN COc1cccc(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1O ZINC000100502860 222245441 /nfs/dbraw/zinc/24/54/41/222245441.db2.gz QXKBGCOAKLEIOU-FSJBWODESA-N 0 2 374.396 4.974 40 30 FJEBLN COc1ccc2c(c1)Cc1sc(/N=C\c3cc([N+](=O)[O-])ccc3C)nc1-2 ZINC000409050319 570716372 /nfs/dbraw/zinc/71/63/72/570716372.db2.gz ULARWGGGGWSODB-JMIUGGIZSA-N 0 2 365.414 4.690 40 30 FJEBLN COc1cccc(Oc2ccc(/N=C/c3cccc([N+](=O)[O-])c3O)cc2)c1 ZINC000409104897 570722952 /nfs/dbraw/zinc/72/29/52/570722952.db2.gz KTSPRZYOCBZCNR-FYJGNVAPSA-N 0 2 364.357 4.852 40 30 FJEBLN COc1cc(/C=N/c2ccc(Oc3ccccc3)cc2)cc([N+](=O)[O-])c1O ZINC000008109759 571300423 /nfs/dbraw/zinc/30/04/23/571300423.db2.gz AMUGRUWCBBYRAH-FYJGNVAPSA-N 0 2 364.357 4.852 40 30 FJEBLN C[NH+](C)c1ccc(-n2cccc2/C=N/c2cc(C(=O)[O-])ccc2Cl)cc1 ZINC000197665410 571311242 /nfs/dbraw/zinc/31/12/42/571311242.db2.gz PNIFIXLPOZFYOD-LPYMAVHISA-N 0 2 367.836 4.646 40 30 FJEBLN Cc1cc(/C=N/c2cccc(C(=O)[O-])c2)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408742730 570688257 /nfs/dbraw/zinc/68/82/57/570688257.db2.gz XZRBEQWENXRCCB-OEAKJJBVSA-N 0 2 361.445 4.609 40 30 FJEBLN Oc1c(Cl)cc(Cl)cc1C=NNc1ccc(C(F)(F)F)cn1 ZINC000409104348 570722611 /nfs/dbraw/zinc/72/26/11/570722611.db2.gz DFXPHHIGVRTIDQ-DENHBWNVSA-N 0 2 350.127 4.559 40 30 FJEBLN Cc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1O ZINC000005548809 524155505 /nfs/dbraw/zinc/15/55/05/524155505.db2.gz UATGBOBOLCJAQT-LPYMAVHISA-N 0 2 362.385 4.656 40 30 FJEBLN Cc1cc(/C=N/c2cc([N+](=O)[O-])ccc2O)c(C)n1-c1ccc(F)cc1 ZINC000408737917 570684911 /nfs/dbraw/zinc/68/49/11/570684911.db2.gz KBLDGCHLCLTXKL-SRZZPIQSSA-N 0 2 353.353 4.598 40 30 FJEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(N3CCCCC3)c(Cl)c2)c1 ZINC000006815572 570654911 /nfs/dbraw/zinc/65/49/11/570654911.db2.gz KBQCDWHSBWBJAS-UDWIEESQSA-N 0 2 359.813 4.695 40 30 FJEBLN COc1cc(/C=[NH+]\C2CCCCC2)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000408849676 570692390 /nfs/dbraw/zinc/69/23/90/570692390.db2.gz XSGCZNOIYRUZBT-UCQKPKSFSA-N 0 2 367.445 4.724 40 30 FJEBLN Cc1cc(/C=N/c2ccc([N+](=O)[O-])cc2O)c(C)n1-c1ccc(F)cc1 ZINC000100116535 570759895 /nfs/dbraw/zinc/75/98/95/570759895.db2.gz VLWCATJYLYOPOH-SRZZPIQSSA-N 0 2 353.353 4.598 40 30 FJEBLN CCCCn1c2ccccc2nc1/N=C/c1cc(C)cc([N+](=O)[O-])c1O ZINC000019419157 570888732 /nfs/dbraw/zinc/88/87/32/570888732.db2.gz QQLLWDZFNKVKII-UDWIEESQSA-N 0 2 352.394 4.509 40 30 FJEBLN CCCOc1ccc(C(F)(F)F)cc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000059475454 263420040 /nfs/dbraw/zinc/42/00/40/263420040.db2.gz HYSPEVFZXVOVKL-UFFVCSGVSA-N 0 2 368.311 4.859 40 30 FJEBLN CC(=Nc1cc(C)nn1-c1ccccc1)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000016283364 570853743 /nfs/dbraw/zinc/85/37/43/570853743.db2.gz STPKEGVNVDGSPX-KQWNVCNZSA-N 0 2 371.444 4.521 40 30 FJEBLN CC(=Nc1cc(C)nn1-c1ccccc1)C1C(=O)N(c2ccccc2)N=C1C ZINC000016283364 570853747 /nfs/dbraw/zinc/85/37/47/570853747.db2.gz STPKEGVNVDGSPX-KQWNVCNZSA-N 0 2 371.444 4.521 40 30 FJEBLN N=C1SC(=Cc2ccc(-c3ccc(F)cc3)o2)C(O)=C1c1nccs1 ZINC000034690620 571310775 /nfs/dbraw/zinc/31/07/75/571310775.db2.gz VGWPULMGXGXLHI-MRLXPSEMSA-N 0 2 370.430 4.960 40 30 FJEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(-c3nc4ccccc4[nH]3)c2)c1 ZINC000005179576 207085565 /nfs/dbraw/zinc/08/55/65/207085565.db2.gz BZNQLIUYDFUTGA-CIAFOILYSA-N 0 2 358.357 4.594 40 30 FJEBLN N#CC1c2ccccc2C=NN1C(=O)N(c1ccccc1)c1ccccc1 ZINC000005160794 207084484 /nfs/dbraw/zinc/08/44/84/207084484.db2.gz YFDGFNISEBMGNI-OAQYLSRUSA-N 0 2 352.397 4.859 40 30 FJEBLN N#C[C@@H]1c2ccccc2C=NN1C(=O)N(c1ccccc1)c1ccccc1 ZINC000005160794 207084489 /nfs/dbraw/zinc/08/44/89/207084489.db2.gz YFDGFNISEBMGNI-OAQYLSRUSA-N 0 2 352.397 4.859 40 30 FJEBLN COC(=O)c1ccc(-n2c(C)cc(/C=N/c3ccccc3S)c2C)cc1 ZINC000408742859 570688101 /nfs/dbraw/zinc/68/81/01/570688101.db2.gz QEYGVYLJLXIMLO-LPYMAVHISA-N 0 2 364.470 4.920 40 30 FJEBLN COc1ccc(Oc2ccc(/N=C/c3ccc(O)c([N+](=O)[O-])c3)cc2)cc1 ZINC000408904911 570696632 /nfs/dbraw/zinc/69/66/32/570696632.db2.gz QHKZEHARRRBNQC-FYJGNVAPSA-N 0 2 364.357 4.852 40 30 FJEBLN C[NH+](C)c1ccc(-n2cccc2/C=N\c2ccc(Cl)c(C(=O)[O-])c2)cc1 ZINC000408949348 570701947 /nfs/dbraw/zinc/70/19/47/570701947.db2.gz BGWHIJULLZNXFC-XKZIYDEJSA-N 0 2 367.836 4.646 40 30 FJEBLN O=[N+]([O-])c1ccc(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)s1 ZINC000000910310 219339952 /nfs/dbraw/zinc/33/99/52/219339952.db2.gz HOCLCCHMQHASHR-VXLYETTFSA-N 0 2 365.370 4.921 40 30 FJEBLN Cc1ccc(/N=C/c2cc(Br)c(O)c(Br)c2)cc1 ZINC000005543282 570629944 /nfs/dbraw/zinc/62/99/44/570629944.db2.gz ZYFARGURVWONSI-CAOOACKPSA-N 0 2 369.056 4.976 40 30 FJEBLN CC(=O)c1cccc(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1 ZINC000006692851 570651997 /nfs/dbraw/zinc/65/19/97/570651997.db2.gz PKYNPMBTCPDUOS-OEAKJJBVSA-N 0 2 374.396 4.844 40 30 FJEBLN CCc1ccccc1-n1c(C)cc(/C=[NH+]/Cc2ccc(C(=O)[O-])cc2)c1C ZINC000408968141 570705122 /nfs/dbraw/zinc/70/51/22/570705122.db2.gz UKJZUWPFXOFJBY-BUVRLJJBSA-N 0 2 360.457 4.974 40 30 FJEBLN COc1ccc(Oc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2)cc1 ZINC000409094757 570721053 /nfs/dbraw/zinc/72/10/53/570721053.db2.gz FWFJOEBGGVRYSK-FYJGNVAPSA-N 0 2 364.357 4.852 40 30 FJEBLN COc1cccc(/C=[NH+]\C2CCCCC2)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409187539 570736558 /nfs/dbraw/zinc/73/65/58/570736558.db2.gz RQRXTQBQDSMPTD-UCQKPKSFSA-N 0 2 367.445 4.724 40 30 FJEBLN O=C1NC(=Nc2ccccc2)S/C1=C\c1cc(Cl)c(O)c(Cl)c1 ZINC000408528703 570508883 /nfs/dbraw/zinc/50/88/83/570508883.db2.gz FBJMKJKJHMIGPN-JYRVWZFOSA-N 0 2 365.241 4.591 40 30 FJEBLN Cc1c2c(c(C)n1/N=C/c1cc(Cl)cc(Cl)c1O)c(C)nnc2C ZINC000000842740 219329507 /nfs/dbraw/zinc/32/95/07/219329507.db2.gz WXZNCQVNCLIOIV-IFRROFPPSA-N 0 2 363.248 4.560 40 30 FJEBLN N=C1SC(=Cc2ccc(-c3ccc(F)cc3)o2)C(O)=C1c1nccs1 ZINC000136799944 570630070 /nfs/dbraw/zinc/63/00/70/570630070.db2.gz VGWPULMGXGXLHI-AOXLQZBSSA-N 0 2 370.430 4.960 40 30 FJEBLN CCc1ccc(-n2c(C)cc(/C=[NH+]/Cc3ccc(C(=O)[O-])cc3)c2C)cc1 ZINC000408762285 570632491 /nfs/dbraw/zinc/63/24/91/570632491.db2.gz DMYADUWWZUOQHL-BUVRLJJBSA-N 0 2 360.457 4.974 40 30 FJEBLN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccc(Cc2ccncc2)cc1 ZINC000006792380 570654499 /nfs/dbraw/zinc/65/44/99/570654499.db2.gz XXIMPLMDXXTIJI-PCLIKHOPSA-N 0 2 368.440 4.623 40 30 FJEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2cccc(-c3nc4ccccc4o3)c2)c1 ZINC000005003739 570675032 /nfs/dbraw/zinc/67/50/32/570675032.db2.gz GTCUNGLDOJLOAM-CIAFOILYSA-N 0 2 359.341 4.859 40 30 FJEBLN COc1ccc2c(c1)N(C)/C(=C\C=C\C=[NH+]\c1ccc(C(=O)[O-])cc1)S2 ZINC000005248280 570677793 /nfs/dbraw/zinc/67/77/93/570677793.db2.gz AGUULNLLHJXMQV-TVKAPLGMSA-N 0 2 366.442 4.735 40 30 FJEBLN C[NH+](C)c1ccc(-n2cccc2/C=N/c2ccc(C(=O)[O-])c(Cl)c2)cc1 ZINC000408952771 570702482 /nfs/dbraw/zinc/70/24/82/570702482.db2.gz MRQGWNQUPHCNPT-LPYMAVHISA-N 0 2 367.836 4.646 40 30 FJEBLN CCCc1sc(=NN=Cc2ccccn2)[nH]c1-c1cc(C)ccc1C ZINC000019894524 521611668 /nfs/dbraw/zinc/61/16/68/521611668.db2.gz YLNYUVLPIJNZIX-LPYMAVHISA-N 0 2 350.491 4.642 40 30 FJEBLN O=C(/C=C/c1ccc(/C=C\C(=O)c2ccccc2O)cc1)c1ccccc1O ZINC000017381072 527603935 /nfs/dbraw/zinc/60/39/35/527603935.db2.gz GSFRPUAGDBMSNQ-VCFJNTAESA-N 0 2 370.404 4.890 40 30 FJEBLN Oc1c(Br)cc(/C=N/c2ccccc2)cc1Br ZINC000005600747 570777642 /nfs/dbraw/zinc/77/76/42/570777642.db2.gz NVFJPUBLTPRTSL-LZYBPNLTSA-N 0 2 355.029 4.668 40 30 FJEBLN COc1ccccc1Oc1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000017701129 571303810 /nfs/dbraw/zinc/30/38/10/571303810.db2.gz OHCSIOGFRLWTDF-FYJGNVAPSA-N 0 2 364.357 4.852 40 30 FJEBLN