smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(/N=C/c2cc(Br)cc(C)c2[O-])cc1C ZINC000005546586 181255183 /nfs/dbraw/zinc/25/51/83/181255183.db2.gz BGJPIKBSORTCDW-GIJQJNRQSA-N -1 3 318.214 4.831 40 30 DJEBHM CCCCCCCC/C(=N\O)c1ccc2cccnc2c1[O-] ZINC000100935875 256566915 /nfs/dbraw/zinc/56/69/15/256566915.db2.gz OWTXQJHJSASXHJ-CAPFRKAQSA-N -1 3 300.402 4.869 40 30 DJEBHM COc1ccc(/C=N/c2c(C)ccc(C(C)C)c2[O-])cc1OC ZINC000100398796 563550536 /nfs/dbraw/zinc/55/05/36/563550536.db2.gz PVQAEGLMRWCGEB-RGVLZGJSSA-N -1 3 313.397 4.592 40 30 DJEBHM Cc1cc(/C=N/c2ccccc2[O-])c(C)n1-c1cccc(C)c1 ZINC000016349898 182041855 /nfs/dbraw/zinc/04/18/55/182041855.db2.gz HGFRCWTUKCQVDI-FYJGNVAPSA-N -1 3 304.393 4.859 40 30 DJEBHM [O-]c1ccc(/N=C/c2ccc(/C=N\c3ccc(O)cc3)cc2)cc1 ZINC000018066656 182092184 /nfs/dbraw/zinc/09/21/84/182092184.db2.gz WPKCAAZPBXYJCW-VOKWCDJLSA-N -1 3 316.360 4.599 40 30 DJEBHM CC[C@H](C)Oc1ccc(/C=N/c2ccc([O-])cc2)cc1Cl ZINC000409009969 257224907 /nfs/dbraw/zinc/22/49/07/257224907.db2.gz ARULAKLKIBCFLP-MKFNJMOCSA-N -1 3 303.789 4.974 40 30 DJEBHM O=C(/C=C/c1ccccc1[O-])C(c1ccccc1)c1ccccc1 ZINC000001624903 527635462 /nfs/dbraw/zinc/63/54/62/527635462.db2.gz OUNXYUNDPLNWDU-FOCLMDBBSA-N -1 3 314.384 4.807 40 30 DJEBHM [O-]c1ccc(Cl)cc1/C=N/c1ccccc1N1CCCCC1 ZINC000000569699 563267317 /nfs/dbraw/zinc/26/73/17/563267317.db2.gz DKPNQXUNTLKJKZ-DEDYPNTBSA-N -1 3 314.816 4.787 40 30 DJEBHM Cc1ccc(C(C)C)c(O)c1NN=Cc1cc(Cl)ccc1[O-] ZINC000104043849 563561956 /nfs/dbraw/zinc/56/19/56/563561956.db2.gz RFXPCGMBXGNDRY-OCKHKDLRSA-N -1 3 318.804 4.629 40 30 DJEBHM CCCn1c2ccc(/C(C)=N/[O-])cc2c2cc(/C(C)=N/O)ccc21 ZINC000100536023 563631786 /nfs/dbraw/zinc/63/17/86/563631786.db2.gz JNXLXWXDFRJHTM-ZIOPAAQOSA-N -1 3 323.396 4.601 40 30 DJEBHM COc1cccc(/C=N/c2cc(-c3ccccc3)ccc2[O-])c1O ZINC000003033561 563941777 /nfs/dbraw/zinc/94/17/77/563941777.db2.gz ZQSPBIOOSYKBQT-FYJGNVAPSA-N -1 3 319.360 4.524 40 30 DJEBHM O=C(/C=C\c1ccccc1[O-])C(c1ccccc1)c1ccccc1 ZINC000005722873 181277369 /nfs/dbraw/zinc/27/73/69/181277369.db2.gz OUNXYUNDPLNWDU-NXVVXOECSA-N -1 3 314.384 4.807 40 30 DJEBHM O=C(/C(=C/c1ccc([O-])cc1)c1ccccc1)c1ccccc1 ZINC000005810696 181285471 /nfs/dbraw/zinc/28/54/71/181285471.db2.gz RZBABEFHJKXEBA-HMMYKYKNSA-N -1 3 300.357 4.816 40 30 DJEBHM Cc1cc(Cl)cc(/C=N/C23CC4CC(CC(C4)C2)C3)c1[O-] ZINC000006500868 181346493 /nfs/dbraw/zinc/34/64/93/181346493.db2.gz FMHHATDPPMPIBU-KEBDBYFISA-N -1 3 303.833 4.742 40 30 DJEBHM CCCCC(=N/[O-])/C(=N\O)c1ccc(C2CCCCC2)cc1 ZINC000006777932 519903961 /nfs/dbraw/zinc/90/39/61/519903961.db2.gz MPAOAFZZIVKHSE-CLFAGFIQSA-N -1 3 302.418 4.933 40 30 DJEBHM Cc1cc(/C=N\c2ccccc2[O-])c(C)n1-c1cccc(C)c1 ZINC000100949575 563554717 /nfs/dbraw/zinc/55/47/17/563554717.db2.gz HGFRCWTUKCQVDI-BKUYFWCQSA-N -1 3 304.393 4.859 40 30 DJEBHM C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3[O-])cc21 ZINC000223526497 563734455 /nfs/dbraw/zinc/73/44/55/563734455.db2.gz KNFNAAQBRIWWDO-SFDYMUJDSA-N -1 3 308.425 4.865 40 30 DJEBHM COc1ccc(NC(=Nc2ccccc2)c2ccc([O-])cc2)cc1 ZINC000006274996 181324951 /nfs/dbraw/zinc/32/49/51/181324951.db2.gz NVGFOOAPCMBLCV-UHFFFAOYSA-N -1 3 318.376 4.591 40 30 DJEBHM Cc1ccc([O-])cc1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000006438842 181341152 /nfs/dbraw/zinc/34/11/52/181341152.db2.gz MXGUGNIUZJMPHI-YBFXNURJSA-N -1 3 322.320 4.619 40 30 DJEBHM CCOc1ccc(/N=C\c2c(Cl)cccc2Cl)c([O-])c1 ZINC000016928754 182065048 /nfs/dbraw/zinc/06/50/48/182065048.db2.gz KJRJCLGGJCCECD-NVMNQCDNSA-N -1 3 310.180 4.848 40 30 DJEBHM [O-]c1ccccc1/N=C/c1ccc(/C=N/c2ccccc2O)cc1 ZINC000018051669 182091573 /nfs/dbraw/zinc/09/15/73/182091573.db2.gz VVMRPNQOQNNHGI-JFMUQQRKSA-N -1 3 316.360 4.599 40 30 DJEBHM O=C1c2ccccc2S/C1=C/c1c([O-])ccc2ccccc21 ZINC000000536304 563265590 /nfs/dbraw/zinc/26/55/90/563265590.db2.gz RLZSTASUMRSQME-WOJGMQOQSA-N -1 3 304.370 4.875 40 30 DJEBHM C=CCn1c(-c2ccccc2)c(C)s/c1=N\c1cccc([O-])c1 ZINC000002677243 563702934 /nfs/dbraw/zinc/70/29/34/563702934.db2.gz VIBBXKBXPKHQQI-VXPUYCOJSA-N -1 3 322.433 4.649 40 30 DJEBHM C=CCn1c(-c2ccc(C)cc2)cs/c1=N/c1cccc([O-])c1 ZINC000103926593 563875602 /nfs/dbraw/zinc/87/56/02/563875602.db2.gz CGMUTRPRDFHAOC-FMQUCBEESA-N -1 3 322.433 4.649 40 30 DJEBHM CN(CCC#N)Cc1cc(C(C)(C)C)cc(-c2ccccc2)c1[O-] ZINC000090568826 185304230 /nfs/dbraw/zinc/30/42/30/185304230.db2.gz RMJBSQWMQBQVGK-UHFFFAOYSA-N -1 3 322.452 4.702 40 30 DJEBHM Cc1cc(O)c(C(C)C)cc1/N=C/c1cc(Cl)ccc1[O-] ZINC000017287789 182081129 /nfs/dbraw/zinc/08/11/29/182081129.db2.gz RHUHMHOEBSLWDL-DJKKODMXSA-N -1 3 303.789 4.934 40 30 DJEBHM C=CCc1cc(/C=N/c2ccc(CC)cc2)cc(OCC)c1[O-] ZINC000408856166 257225852 /nfs/dbraw/zinc/22/58/52/257225852.db2.gz PMUAKCGJVRGARB-KGENOOAVSA-N -1 3 309.409 4.832 40 30 DJEBHM C=CCc1cc(/C=N/c2cccc(Cl)c2)cc(OCC)c1[O-] ZINC000408848813 257225954 /nfs/dbraw/zinc/22/59/54/257225954.db2.gz VWIUSRQEAJXGKS-UDWIEESQSA-N -1 3 315.800 4.923 40 30 DJEBHM Cc1cc(/C=N/c2ccc([O-])cc2)c(C)n1-c1cccc(C)c1 ZINC000408760366 257226662 /nfs/dbraw/zinc/22/66/62/257226662.db2.gz XKTHTJHHIYAWGD-FYJGNVAPSA-N -1 3 304.393 4.859 40 30 DJEBHM [O-]c1ccccc1/C=N/c1ccc(N2CCCCC2)c(Cl)c1 ZINC000005571883 563330239 /nfs/dbraw/zinc/33/02/39/563330239.db2.gz WAHJYICUMDSMDA-DEDYPNTBSA-N -1 3 314.816 4.787 40 30 DJEBHM Cc1n[nH]c(C)c1Sc1ccccc1/N=C\c1ccccc1[O-] ZINC000100505560 563632342 /nfs/dbraw/zinc/63/23/42/563632342.db2.gz ZEIKCGRXNLRLPI-ODLFYWEKSA-N -1 3 323.421 4.634 40 30 DJEBHM Cc1cc(C)c(O)c(/N=C/c2c(C)c(Cl)c(C)cc2[O-])c1 ZINC000003032498 563941648 /nfs/dbraw/zinc/94/16/48/563941648.db2.gz ZBFHEHLKSLVHBN-UFWORHAWSA-N -1 3 303.789 4.735 40 30 DJEBHM Cc1ccc(C(C)C)c(O)c1NN=Cc1cc(Cl)ccc1[O-] ZINC000004775348 181150544 /nfs/dbraw/zinc/15/05/44/181150544.db2.gz RFXPCGMBXGNDRY-DJKKODMXSA-N -1 3 318.804 4.629 40 30 DJEBHM Cc1cc(/C=N/c2ccccc2[O-])c(C)n1-c1ccc(F)cc1 ZINC000408737946 257227192 /nfs/dbraw/zinc/22/71/92/257227192.db2.gz LAODFZYTQNXMKL-CIAFOILYSA-N -1 3 308.356 4.689 40 30 DJEBHM Cc1ccccc1COc1c(Cl)cc(/C=N/[O-])cc1Cl ZINC000216848862 257230782 /nfs/dbraw/zinc/23/07/82/257230782.db2.gz LOOVRUDCIVNICR-QGMBQPNBSA-N -1 3 310.180 4.689 40 30 DJEBHM O=C(c1ccc(F)cc1)c1cccc(/N=C/c2ccc([O-])cc2)c1 ZINC000001435673 563283409 /nfs/dbraw/zinc/28/34/09/563283409.db2.gz CNILOHBKECTIDC-LPYMAVHISA-N -1 3 319.335 4.513 40 30 DJEBHM CCC/C(=N\N=C(/CCC)c1ccccc1O)c1ccccc1[O-] ZINC000017014939 563413584 /nfs/dbraw/zinc/41/35/84/563413584.db2.gz KVJBNUUWBZJIMS-KSTNYAOJSA-N -1 3 324.424 4.891 40 30 DJEBHM [O-]c1ccc(/N=C\c2ccc(OCc3ccccc3)cc2)cc1 ZINC000100489488 563550979 /nfs/dbraw/zinc/55/09/79/563550979.db2.gz XVNUURWWXPJMFN-STZFKDTASA-N -1 3 303.361 4.722 40 30 DJEBHM C[C@H]1CC(C)(C)N(C)c2ccc(/C=N/c3ccc([O-])cc3)cc21 ZINC000198075813 563680930 /nfs/dbraw/zinc/68/09/30/563680930.db2.gz VURWRHAFXTVNEA-HADWXUJASA-N -1 3 308.425 4.865 40 30 DJEBHM [O-]/N=C\c1ccc(OCc2cccc3ccccc32)c(Cl)c1 ZINC000100250160 563821817 /nfs/dbraw/zinc/82/18/17/563821817.db2.gz RGZYPGTXUPCOGG-JAIQZWGSSA-N -1 3 311.768 4.880 40 30 DJEBHM C=CCn1c(-c2ccc(C)cc2)csc1=Nc1cccc([O-])c1 ZINC000001455134 563841397 /nfs/dbraw/zinc/84/13/97/563841397.db2.gz CGMUTRPRDFHAOC-UHFFFAOYSA-O -1 3 323.441 4.646 40 30 DJEBHM [O-]c1ccccc1C=Nc1ccccc1N=Cc1ccccc1[O-] ZINC000254414450 563912639 /nfs/dbraw/zinc/91/26/39/563912639.db2.gz HXFYGSOGECBSOY-UHFFFAOYSA-N -1 3 316.360 4.599 40 30 in-vivo DJEBHM [O-]c1ccccc1C=Nc1ccccc1N=Cc1ccccc1O ZINC000254414450 563912640 /nfs/dbraw/zinc/91/26/40/563912640.db2.gz HXFYGSOGECBSOY-UHFFFAOYSA-N -1 3 316.360 4.599 40 30 in-vivo DJEBHM Cc1cc(/C=N/c2cccc([O-])c2)c(C)n1-c1ccc(C)cc1 ZINC000197833322 563924743 /nfs/dbraw/zinc/92/47/43/563924743.db2.gz PSDQXAMOHSWLSZ-FYJGNVAPSA-N -1 3 304.393 4.859 40 30 DJEBHM O=C(C1=C([O-])C(=Cc2ccccc2Cl)CCC1)C(F)(F)F ZINC000409343673 257220327 /nfs/dbraw/zinc/22/03/27/257220327.db2.gz INXSFQYTDZXDLZ-LTBWBYIDSA-N -1 3 316.706 4.851 40 30 DJEBHM Cc1cc(/C=N/c2ccccc2[O-])c(C)n1-c1ccc(C)cc1 ZINC000408737358 257227255 /nfs/dbraw/zinc/22/72/55/257227255.db2.gz CKVQTUIDRYKRPZ-FYJGNVAPSA-N -1 3 304.393 4.859 40 30 DJEBHM [O-]/N=C/c1cc(Cl)c(OCc2ccc(F)cc2)c(Cl)c1 ZINC000216848998 257230774 /nfs/dbraw/zinc/23/07/74/257230774.db2.gz MCZCYOCNDURMCQ-CNHKJKLMSA-N -1 3 314.143 4.520 40 30 DJEBHM Cc1cc(Br)cc(/C=N/c2ccc(Cl)cc2)c1[O-] ZINC000005540141 257231466 /nfs/dbraw/zinc/23/14/66/257231466.db2.gz FEEQZJGUMGBEOB-CAOOACKPSA-N -1 3 324.605 4.867 40 30 DJEBHM C/C(=N\[O-])c1ccc2cc(Br)c3ccccc3c2c1 ZINC000012671515 563372220 /nfs/dbraw/zinc/37/22/20/563372220.db2.gz MNNDVSWQIULTHP-VCHYOVAHSA-N -1 3 314.182 4.954 40 30 in-vitro DJEBHM [O-]c1cccc(/C=N/c2ccc(N3Cc4ccccc4C3)cc2)c1 ZINC000100461282 563630879 /nfs/dbraw/zinc/63/08/79/563630879.db2.gz SWNDFWFLMJGKRX-LPYMAVHISA-N -1 3 314.388 4.663 40 30 DJEBHM CCCC(=O)Nc1ccc(/N=C/c2cc(Cl)ccc2[O-])cc1 ZINC000005501736 181250635 /nfs/dbraw/zinc/25/06/35/181250635.db2.gz NSELRXNWPRWNHR-YBFXNURJSA-N -1 3 316.788 4.535 40 30 DJEBHM CCOc1ccc(/N=C/c2cc(Cl)cc(Cl)c2)c([O-])c1 ZINC000018088059 182092860 /nfs/dbraw/zinc/09/28/60/182092860.db2.gz DSBSFIMYPHGYDF-GIJQJNRQSA-N -1 3 310.180 4.848 40 30 DJEBHM Cc1cc(/C=N/c2cccc([O-])c2)c(C)n1-c1ccc(F)cc1 ZINC000000566599 563267336 /nfs/dbraw/zinc/26/73/36/563267336.db2.gz QDCVYASERPAYPH-CIAFOILYSA-N -1 3 308.356 4.689 40 30 DJEBHM [O-]c1ccccc1/C=N/c1ccc(-c2nc3ccccc3o2)cc1 ZINC000001659387 563289364 /nfs/dbraw/zinc/28/93/64/563289364.db2.gz BLRDLZYIAXSNNZ-FYJGNVAPSA-N -1 3 314.344 4.951 40 30 DJEBHM CCn1c2ccccc2nc1/N=C(\C)c1cc(Cl)ccc1[O-] ZINC000101029687 563460771 /nfs/dbraw/zinc/46/07/71/563460771.db2.gz GRMRHSYCHBRRNJ-YBFXNURJSA-N -1 3 313.788 4.556 40 30 DJEBHM Cc1cc(Br)cc(/C=N/c2ccccc2C)c1[O-] ZINC000005548989 181256109 /nfs/dbraw/zinc/25/61/09/181256109.db2.gz NZYMHXULAYRUAN-RQZCQDPDSA-N -1 3 304.187 4.522 40 30 DJEBHM O=C1c2ccccc2S/C1=C/c1cc2ccccc2cc1[O-] ZINC000005777811 181282994 /nfs/dbraw/zinc/28/29/94/181282994.db2.gz MUFLNTKXVOVGNE-WOJGMQOQSA-N -1 3 304.370 4.875 40 30 DJEBHM Cc1cc(Br)cc(/C=N/c2c(C)cccc2C)c1[O-] ZINC000006207453 181318833 /nfs/dbraw/zinc/31/88/33/181318833.db2.gz UGAUTXSHENQLNM-GIJQJNRQSA-N -1 3 318.214 4.831 40 30 DJEBHM CCOc1ccc(/N=C/c2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000018205351 182098692 /nfs/dbraw/zinc/09/86/92/182098692.db2.gz AUISBXAVZZRMPC-GIJQJNRQSA-N -1 3 310.180 4.848 40 30 DJEBHM CC[C@@H](C)Oc1ccc(/C=N/c2ccc([O-])cc2)cc1Cl ZINC000409009972 257225003 /nfs/dbraw/zinc/22/50/03/257225003.db2.gz ARULAKLKIBCFLP-ZGXHQARYSA-N -1 3 303.789 4.974 40 30 DJEBHM C=CCc1cc(/C=N/c2ccc(F)c(C)c2)cc(OCC)c1[O-] ZINC000408853837 257225873 /nfs/dbraw/zinc/22/58/73/257225873.db2.gz YCFFHDBZZJWZAI-CIAFOILYSA-N -1 3 313.372 4.718 40 30 DJEBHM C=CCc1cc(/C=N/c2ccccc2CC)cc(OCC)c1[O-] ZINC000408851047 257226156 /nfs/dbraw/zinc/22/61/56/257226156.db2.gz VBWFFJJQOHKTEI-KGENOOAVSA-N -1 3 309.409 4.832 40 30 DJEBHM C=CCc1cc(/C=N/c2ccc(F)cc2F)cc(OCC)c1[O-] ZINC000059248394 563771123 /nfs/dbraw/zinc/77/11/23/563771123.db2.gz HGZOCPABOMVGSP-SRZZPIQSSA-N -1 3 317.335 4.548 40 30 DJEBHM CCCCCCCc1c(O)cc(CC=C(C)C)c([O-])c1C=O ZINC000072108660 191037668 /nfs/dbraw/zinc/03/76/68/191037668.db2.gz RGRXZGKXEJHPQQ-UHFFFAOYSA-N -1 3 304.430 4.932 40 30 biogenic,in-vitro DJEBHM [O-]/N=C/c1cc(Cl)c(OCc2cccc(F)c2)c(Cl)c1 ZINC000216848950 257230745 /nfs/dbraw/zinc/23/07/45/257230745.db2.gz NRGKASXTIWDVAT-CNHKJKLMSA-N -1 3 314.143 4.520 40 30 DJEBHM C[C@@H]1CC(C)(C)N(C)c2ccc(/C=N/c3ccc([O-])cc3)cc21 ZINC000198075808 563681211 /nfs/dbraw/zinc/68/12/11/563681211.db2.gz VURWRHAFXTVNEA-CNRHGSOZSA-N -1 3 308.425 4.865 40 30 DJEBHM CCOc1cccc(/C=N/c2cc(C(C)(C)C)ccc2[O-])c1O ZINC000000296775 180750972 /nfs/dbraw/zinc/75/09/72/180750972.db2.gz VYWBOBNWCKNAPW-UDWIEESQSA-N -1 3 313.397 4.545 40 30 DJEBHM CCC/C(=N/N=C(/CCC)c1ccccc1O)c1ccccc1[O-] ZINC000005498218 181249799 /nfs/dbraw/zinc/24/97/99/181249799.db2.gz KVJBNUUWBZJIMS-SVJWQLCWSA-N -1 3 324.424 4.891 40 30 DJEBHM COc1ccc(/C=N\c2c(C)ccc(C(C)C)c2[O-])cc1OC ZINC000017312097 182082932 /nfs/dbraw/zinc/08/29/32/182082932.db2.gz PVQAEGLMRWCGEB-JAIQZWGSSA-N -1 3 313.397 4.592 40 30 DJEBHM Cc1ccc(/N=C/c2ccc(-c3ccccc3[N+](=O)[O-])o2)c([O-])c1 ZINC000100933840 256566924 /nfs/dbraw/zinc/56/69/24/256566924.db2.gz ZYQYTZAULAVREW-YBFXNURJSA-N -1 3 322.320 4.619 40 30 DJEBHM CCCCCCCCOc1c(Cl)cc(/C=N\[O-])cc1OC ZINC000408541289 257230147 /nfs/dbraw/zinc/23/01/47/257230147.db2.gz YWEIONOUGKBOMM-PDGQHHTCSA-N -1 3 313.825 4.896 40 30 DJEBHM Cc1ccc(COc2c(Cl)cc(/C=N/[O-])cc2Cl)cc1 ZINC000216848819 257230777 /nfs/dbraw/zinc/23/07/77/257230777.db2.gz PKCIHRBHBXVXTO-QGMBQPNBSA-N -1 3 310.180 4.689 40 30 DJEBHM CCOc1cc(/C=N\[O-])ccc1OCc1cccc2ccccc21 ZINC000100250364 257230933 /nfs/dbraw/zinc/23/09/33/257230933.db2.gz IQAIVSSNQSYUFF-BKUYFWCQSA-N -1 3 321.376 4.626 40 30 DJEBHM CCOc1ccc(/N=C\c2cc(Cl)cc(Cl)c2)c([O-])c1 ZINC000100344897 563549762 /nfs/dbraw/zinc/54/97/62/563549762.db2.gz DSBSFIMYPHGYDF-NVMNQCDNSA-N -1 3 310.180 4.848 40 30 DJEBHM COc1cccc(/C=N/c2cc(C(C)C)c([O-])cc2C)c1OC ZINC000100397236 563550583 /nfs/dbraw/zinc/55/05/83/563550583.db2.gz WAZLHALAWYHYJS-RGVLZGJSSA-N -1 3 313.397 4.592 40 30 DJEBHM Cc1cc(O)c(C(C)C)cc1/N=C\c1cc(Cl)ccc1[O-] ZINC000104343189 563564468 /nfs/dbraw/zinc/56/44/68/563564468.db2.gz RHUHMHOEBSLWDL-OCKHKDLRSA-N -1 3 303.789 4.934 40 30 DJEBHM [O-]c1ccccc1/N=C\c1ccc(/C=N\c2ccccc2O)cc1 ZINC000100443974 563877801 /nfs/dbraw/zinc/87/78/01/563877801.db2.gz VVMRPNQOQNNHGI-JZTLMNBPSA-N -1 3 316.360 4.599 40 30 DJEBHM [O-]c1ccc(/N=C/c2ccc(/C=N/c3ccc(O)cc3)cc2)cc1 ZINC000100308710 563914145 /nfs/dbraw/zinc/91/41/45/563914145.db2.gz WPKCAAZPBXYJCW-JFMUQQRKSA-N -1 3 316.360 4.599 40 30 DJEBHM O=C(/C(=C\c1ccc([O-])cc1)c1ccccc1)c1ccccc1 ZINC000017212257 182079970 /nfs/dbraw/zinc/07/99/70/182079970.db2.gz RZBABEFHJKXEBA-HKWRFOASSA-N -1 3 300.357 4.816 40 30 DJEBHM COc1ccc(Cl)cc1/N=C/c1ccc2ccccc2c1[O-] ZINC000409061125 257223609 /nfs/dbraw/zinc/22/36/09/257223609.db2.gz VTMIYZRMSFAINI-RGVLZGJSSA-N -1 3 311.768 4.958 40 30 DJEBHM C=CCn1c(-c2ccccc2)c(C)sc1=Nc1cccc([O-])c1 ZINC000026570165 519120484 /nfs/dbraw/zinc/12/04/84/519120484.db2.gz VIBBXKBXPKHQQI-UHFFFAOYSA-O -1 3 323.441 4.646 40 30 DJEBHM [O-]c1ccccc1C=Nc1ccc2[nH]c(-c3ccccc3)nc2c1 ZINC000013233960 563380381 /nfs/dbraw/zinc/38/03/81/563380381.db2.gz ASLCKWRMGMPQIX-FYJGNVAPSA-N -1 3 313.360 4.686 40 30 DJEBHM [O-]c1ccccc1/C=N\c1ccccc1/N=C\c1ccccc1O ZINC000100015840 563528275 /nfs/dbraw/zinc/52/82/75/563528275.db2.gz HXFYGSOGECBSOY-JZTLMNBPSA-N -1 3 316.360 4.599 40 30 DJEBHM CCOc1ccc(/N=C\c2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000100344904 563549816 /nfs/dbraw/zinc/54/98/16/563549816.db2.gz AUISBXAVZZRMPC-NVMNQCDNSA-N -1 3 310.180 4.848 40 30 DJEBHM CC(N=Nc1nc2ccccc2s1)N=Nc1ccc([O-])cc1 ZINC000100719637 563632561 /nfs/dbraw/zinc/63/25/61/563632561.db2.gz HZBIAHWTYAPGNG-ZRXXEUKSSA-N -1 3 311.370 4.531 40 30 DJEBHM CCCOc1ccc(C(F)(F)F)cc1/N=C/c1ccccc1[O-] ZINC000059475448 563771619 /nfs/dbraw/zinc/77/16/19/563771619.db2.gz WWISQQHEKZEEAD-SRZZPIQSSA-N -1 3 323.314 4.950 40 30 DJEBHM [O-]c1ccc(/N=C\c2ccc(/C=N\c3ccc(O)cc3)cc2)cc1 ZINC000100443984 563877753 /nfs/dbraw/zinc/87/77/53/563877753.db2.gz WPKCAAZPBXYJCW-JZTLMNBPSA-N -1 3 316.360 4.599 40 30 DJEBHM [O-]c1ccc2ccccc2c1C=NNc1ccc2ccccc2n1 ZINC000005010916 563960026 /nfs/dbraw/zinc/96/00/26/563960026.db2.gz TWWDFHURQFXRJN-BKUYFWCQSA-N -1 3 313.360 4.540 40 30 DJEBHM C/C(=N\[O-])c1ccc2c(c1)c1cc(/C(C)=N/O)ccc1n2C(C)C ZINC000004815312 181156010 /nfs/dbraw/zinc/15/60/10/181156010.db2.gz ZWDYDBRHTBUPFL-ZIOPAAQOSA-N -1 3 323.396 4.772 40 30 DJEBHM Cc1ccc(/N=C\c2cc(Br)ccc2[O-])cc1Cl ZINC000017023249 182068167 /nfs/dbraw/zinc/06/81/67/182068167.db2.gz CRQMYWJWTAPQRY-IUXPMGMMSA-N -1 3 324.605 4.867 40 30 DJEBHM CC(=O)Nc1ccc(/C=N/c2cc(C(C)C)c([O-])cc2C)cc1 ZINC000017288807 182081105 /nfs/dbraw/zinc/08/11/05/182081105.db2.gz IJCIRMZRBXJGSI-RGVLZGJSSA-N -1 3 310.397 4.533 40 30 DJEBHM CCCn1c2ccc(/C(C)=N\[O-])cc2c2cc(/C(C)=N\O)ccc21 ZINC000100536016 256564054 /nfs/dbraw/zinc/56/40/54/256564054.db2.gz JNXLXWXDFRJHTM-FDYZEBBJSA-N -1 3 323.396 4.601 40 30 DJEBHM O=[N+]([O-])c1cccc(S/N=C/c2c([O-])ccc3ccccc32)c1 ZINC000104156567 332244215 /nfs/dbraw/zinc/24/42/15/332244215.db2.gz CZKNPCSWNBMVTO-WOJGMQOQSA-N -1 3 324.361 4.580 40 30 DJEBHM [O-]c1cc2ccccc2cc1C=NN=c1[nH]c2ccccc2s1 ZINC000020534092 526338571 /nfs/dbraw/zinc/33/85/71/526338571.db2.gz PTOCIYZWAIGVKU-YBFXNURJSA-N -1 3 319.389 4.601 40 30 DJEBHM CCOc1ccc(/N=C/c2c(Cl)cccc2Cl)c([O-])c1 ZINC000100344895 563549856 /nfs/dbraw/zinc/54/98/56/563549856.db2.gz KJRJCLGGJCCECD-GIJQJNRQSA-N -1 3 310.180 4.848 40 30 DJEBHM [O-]c1ccccc1/C=N/c1cccc(-c2nc3ccccc3[nH]2)c1 ZINC000100456857 563550832 /nfs/dbraw/zinc/55/08/32/563550832.db2.gz UVEIHYNTLWNRIH-FYJGNVAPSA-N -1 3 313.360 4.686 40 30 DJEBHM C=CCc1cc(/C=N/c2ccc(C)c(C)c2)cc(OCC)c1[O-] ZINC000059678550 563772349 /nfs/dbraw/zinc/77/23/49/563772349.db2.gz ZWHBEHYEZVRQGR-FYJGNVAPSA-N -1 3 309.409 4.887 40 30 DJEBHM CC(C)(C)C1=CC(=Nc2ccc([O-])cc2)C=C(C(C)(C)C)C1=O ZINC000005187126 181214791 /nfs/dbraw/zinc/21/47/91/181214791.db2.gz ZLIGSQHYXHZYQL-UHFFFAOYSA-N -1 3 311.425 4.992 40 30 DJEBHM CCn1c2ccccc2nc1/N=C/c1ccc2ccccc2c1[O-] ZINC000005728174 181277649 /nfs/dbraw/zinc/27/76/49/181277649.db2.gz AHSUPPQKRWAIKE-FYJGNVAPSA-N -1 3 315.376 4.666 40 30 DJEBHM O=[N+]([O-])c1cccc(S/N=C\c2c([O-])ccc3ccccc32)c1 ZINC000017021634 182068246 /nfs/dbraw/zinc/06/82/46/182068246.db2.gz CZKNPCSWNBMVTO-WQRHYEAKSA-N -1 3 324.361 4.580 40 30 DJEBHM [O-]/N=C/c1cc(Cl)c(OCc2ccccc2F)c(Cl)c1 ZINC000216848905 257230725 /nfs/dbraw/zinc/23/07/25/257230725.db2.gz LBWYZVGDOFQTOK-CNHKJKLMSA-N -1 3 314.143 4.520 40 30 DJEBHM [O-]/N=C\c1ccc(OCc2ccc(F)cc2Cl)c(Cl)c1 ZINC000216811536 257230861 /nfs/dbraw/zinc/23/08/61/257230861.db2.gz JCNJSKKKULPOAP-WSVATBPTSA-N -1 3 314.143 4.520 40 30 DJEBHM Cc1cc(Cl)cc(/C=N/c2ccccc2N2CCCC2)c1[O-] ZINC000000569752 563267342 /nfs/dbraw/zinc/26/73/42/563267342.db2.gz QJEURMOFRYXPTH-UDWIEESQSA-N -1 3 314.816 4.705 40 30 DJEBHM C/C(=N/[O-])c1ccc2cc(Br)c3ccccc3c2c1 ZINC000100134260 563546608 /nfs/dbraw/zinc/54/66/08/563546608.db2.gz MNNDVSWQIULTHP-ZDLGFXPLSA-N -1 3 314.182 4.954 40 30 in-vitro DJEBHM CCN(CC)c1ccc(/C=N/c2cccc3cccnc32)c([O-])c1 ZINC000005228461 181218914 /nfs/dbraw/zinc/21/89/14/181218914.db2.gz JOWSVZIIGZEMPO-HYARGMPZSA-N -1 3 319.408 4.537 40 30 DJEBHM [O-]c1ccc(/C=N/c2ccc(N3Cc4ccccc4C3)cc2)cc1 ZINC000101631377 563634438 /nfs/dbraw/zinc/63/44/38/563634438.db2.gz ZGNZPMVMLPRHHM-LPYMAVHISA-N -1 3 314.388 4.663 40 30 DJEBHM CCOc1cc(/C=N/[O-])ccc1OCc1ccc2ccccc2c1 ZINC000006351082 563924403 /nfs/dbraw/zinc/92/44/03/563924403.db2.gz XBNVSJNVZCIFEZ-FYJGNVAPSA-N -1 3 321.376 4.626 40 30 DJEBHM CC(=NOC(=O)Nc1ccccc1)c1ccc2ccccc2c1[O-] ZINC000016137262 563411448 /nfs/dbraw/zinc/41/14/48/563411448.db2.gz QVYFGKBKLRAUAN-FYJGNVAPSA-N -1 3 320.348 4.518 40 30 DJEBHM CCOc1cc(/C=N/c2cc(C(C)C)c([O-])cc2C)ccc1O ZINC000104345129 563564416 /nfs/dbraw/zinc/56/44/16/563564416.db2.gz VQJGIOJWWHAHJV-RGVLZGJSSA-N -1 3 313.397 4.679 40 30 DJEBHM C/C(=N/[O-])c1ccc2c(c1)c1cc(/C(C)=N\O)ccc1n2C(C)C ZINC000100723986 563632595 /nfs/dbraw/zinc/63/25/95/563632595.db2.gz ZWDYDBRHTBUPFL-FDYZEBBJSA-N -1 3 323.396 4.772 40 30 DJEBHM CC1=CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3[O-])cc21 ZINC000223471850 563734179 /nfs/dbraw/zinc/73/41/79/563734179.db2.gz RVIQLCICEBJPPL-BKUYFWCQSA-N -1 3 306.409 4.775 40 30 DJEBHM C[C@H]1CC(C)(C)N(C)c2ccc(/C=N\c3ccccc3[O-])cc21 ZINC000223526562 563734673 /nfs/dbraw/zinc/73/46/73/563734673.db2.gz KNFNAAQBRIWWDO-DTHVTWRFSA-N -1 3 308.425 4.865 40 30 DJEBHM Cc1ccc(C(=O)c2ccccc2)c(/N=C/c2ccccc2[O-])c1 ZINC000225782091 563938774 /nfs/dbraw/zinc/93/87/74/563938774.db2.gz LVRZIKBFBUZLGV-HYARGMPZSA-N -1 3 315.372 4.682 40 30 DJEBHM