smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000409047903 560669755 /nfs/dbraw/zinc/66/97/55/560669755.db2.gz PYKDEDIECDQTER-VZUCSPMQSA-N -2 0 422.180 3.274 40 10 HGCBRL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C2=O)c1 ZINC000409191374 560689398 /nfs/dbraw/zinc/68/93/98/560689398.db2.gz WTHSQMXNZLVXLL-CRRKTRLDSA-N -2 0 417.421 3.262 40 10 HGCBRL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000059135729 568700953 /nfs/dbraw/zinc/70/09/53/568700953.db2.gz GAKQUBGNFIDAJJ-UXBLZVDNSA-N -2 0 417.374 3.120 40 10 HGCBRL O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000409044820 560669307 /nfs/dbraw/zinc/66/93/07/560669307.db2.gz DLKJCZRJQAHVOA-LFYBBSHMSA-N -2 0 422.180 3.274 40 10 HGCBRL COCCN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])cc(C(=O)[O-])c3)o2)C1=O ZINC000409210554 560694814 /nfs/dbraw/zinc/69/48/14/560694814.db2.gz JLXHRHMEJNYFGM-OQLLNIDSSA-N -2 0 417.395 3.026 40 10 HGCBRL Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)o1 ZINC000409229515 560698537 /nfs/dbraw/zinc/69/85/37/560698537.db2.gz QGFKYUOOCDPRBN-LICLKQGHSA-N -2 0 417.377 3.015 40 10 HGCBRL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S ZINC000035516914 569043368 /nfs/dbraw/zinc/04/33/68/569043368.db2.gz ZFNZIBBJDNDGNU-UGMNDJHYSA-N -2 0 403.437 3.076 40 10 HGCBRL O=C([O-])c1cccc(COc2cccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2)c1 ZINC000107667038 569360914 /nfs/dbraw/zinc/36/09/14/569360914.db2.gz VAIZMQGJRKPJMM-STZFKDTASA-N -2 0 414.417 3.425 40 10 HGCBRL Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1C(=O)C(=NNc1ccccc1)C=C2 ZINC000003954008 557503736 /nfs/dbraw/zinc/50/37/36/557503736.db2.gz QLIPBTNLIPOBMV-VHEBQXMUSA-N -2 0 423.428 3.036 40 10 in-vitro HGCBRL COc1ccccc1/C=C1\SC(=S)N(c2cc(C(=O)[O-])cc(C(=O)[O-])c2)C1=O ZINC000012273937 558363385 /nfs/dbraw/zinc/36/33/85/558363385.db2.gz FSBHRGZNHSLZHB-DHDCSXOGSA-N -2 0 415.448 3.497 40 10 HGCBRL Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1N=Nc1ccccc1C(=O)[O-] ZINC000004280971 557535624 /nfs/dbraw/zinc/53/56/24/557535624.db2.gz AZJMZBLBJDWGDJ-VHEBQXMUSA-N -3 0 402.388 3.247 40 10 HGCBRL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)cc(S(=O)(=O)[O-])c1O ZINC000100119364 559130038 /nfs/dbraw/zinc/13/00/38/559130038.db2.gz LSFNRVBPDLEXDS-HLAUDOPJSA-N -2 0 408.823 3.167 40 10 HGCBRL O=C1c2c(cccc2S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C1=NNc1ccccc1 ZINC000104366719 559160618 /nfs/dbraw/zinc/16/06/18/559160618.db2.gz MKKRIGTWQVXWEI-ZCXUNETKSA-N -2 0 408.413 3.454 40 10 HGCBRL COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(Cl)ccc3C)C2=O)cc1C(=O)[O-] ZINC000409056899 560670377 /nfs/dbraw/zinc/67/03/77/560670377.db2.gz NIVFMEWEEPGVAC-ZSOIEALJSA-N -2 0 414.801 3.022 40 10 HGCBRL O=C([O-])c1ccc(COc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2)cc1 ZINC000101348568 560728592 /nfs/dbraw/zinc/72/85/92/560728592.db2.gz SJOIPGHKUZDCPC-STZFKDTASA-N -2 0 414.417 3.425 40 10 HGCBRL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3)o2)SC1=S ZINC000035516910 569043319 /nfs/dbraw/zinc/04/33/19/569043319.db2.gz ZFNZIBBJDNDGNU-QENILXLESA-N -2 0 403.437 3.076 40 10 HGCBRL Cc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)cc1 ZINC000040564254 525742189 /nfs/dbraw/zinc/74/21/89/525742189.db2.gz PJDSEUULTVDVCW-ATDKOCKZSA-N -2 0 417.464 3.384 40 10 HGCBRL O=C([O-])c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)cc1 ZINC000408535674 557333504 /nfs/dbraw/zinc/33/35/04/557333504.db2.gz ZNZJQDBOKIRTNL-SFQUDFHCSA-N -2 0 401.378 3.117 40 10 HGCBRL O=Cc1ccc(/C=C2\SC(=S)N(c3cc(C(=O)[O-])cc(C(=O)[O-])c3)C2=O)cc1 ZINC000008828325 557811175 /nfs/dbraw/zinc/81/11/75/557811175.db2.gz PCKCTUWXNBUKLE-WCSRMQSCSA-N -2 0 413.432 3.301 40 10 HGCBRL Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1NN=C1C=C([N+](=O)[O-])C=CC1=O ZINC000104221616 559159220 /nfs/dbraw/zinc/15/92/20/559159220.db2.gz GMFGVGSPYZRDNG-ZCXUNETKSA-N -2 0 419.375 3.162 40 10 HGCBRL O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccc(S(=O)(=O)[O-])cc1 ZINC000255222470 568761911 /nfs/dbraw/zinc/76/19/11/568761911.db2.gz KEYWXKLGZZGHMT-UHFFFAOYSA-N -2 0 408.413 3.454 40 10 HGCBRL O=C([O-])Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000009259878 132337807 /nfs/dbraw/zinc/33/78/07/132337807.db2.gz VSUDELOVVTULKQ-SXGWCWSVSA-N -2 0 423.812 3.046 40 10 HGCBRL Nc1cc2c(cc1S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O ZINC000104366323 559160637 /nfs/dbraw/zinc/16/06/37/559160637.db2.gz XLNIWISYCYGIFJ-HNENSFHCSA-N -2 0 423.428 3.036 40 10 HGCBRL CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(CC)cc2)C1=O ZINC000408821123 560645491 /nfs/dbraw/zinc/64/54/91/560645491.db2.gz CSSHVSDPJQBMFE-SFQUDFHCSA-N -2 0 408.410 3.012 40 10 HGCBRL CC[C@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409195135 560690103 /nfs/dbraw/zinc/69/01/03/560690103.db2.gz RLUQNCXCEUENJJ-HTMJNSLASA-N -2 0 424.478 3.393 40 10 HGCBRL CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1C(=O)[O-] ZINC000006595877 132312047 /nfs/dbraw/zinc/31/20/47/132312047.db2.gz ZLSTVZWEGXCAPJ-XNTDXEJSSA-N -2 0 414.801 3.103 40 10 HGCBRL Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-] ZINC000068601159 558863685 /nfs/dbraw/zinc/86/36/85/558863685.db2.gz WZGMWHQPLBARPK-UHFFFAOYSA-N -2 0 409.419 3.466 40 10 HGCBRL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)o1 ZINC000409388983 560720301 /nfs/dbraw/zinc/72/03/01/560720301.db2.gz ABHWZMSBEUKWGX-GZTJUZNOSA-N -2 0 417.377 3.015 40 10 HGCBRL C[C@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(F)c4)C3=O)ccc21 ZINC000409192171 560689509 /nfs/dbraw/zinc/68/95/09/560689509.db2.gz BBGOXBUEPLFOTK-YXHQGMJNSA-N -2 0 421.384 3.092 40 10 HGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C2=O)cc1 ZINC000409192889 560689689 /nfs/dbraw/zinc/68/96/89/560689689.db2.gz FQAGCNKZHAVPNG-QCUKBLKESA-N -2 0 417.421 3.262 40 10 HGCBRL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)o1 ZINC000409228129 560698320 /nfs/dbraw/zinc/69/83/20/560698320.db2.gz UKZNWXXERRDIFI-LICLKQGHSA-N -2 0 417.377 3.015 40 10 HGCBRL CC[C@@H](C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409195138 560690101 /nfs/dbraw/zinc/69/01/01/560690101.db2.gz RLUQNCXCEUENJJ-RNEAKCBISA-N -2 0 424.478 3.393 40 10 HGCBRL O=C([O-])c1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1 ZINC000409244035 560702969 /nfs/dbraw/zinc/70/29/69/560702969.db2.gz WOZSAXSPIHHHRF-QGOAFFKASA-N -2 0 417.446 3.007 40 10 HGCBRL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S ZINC000027530406 569366140 /nfs/dbraw/zinc/36/61/40/569366140.db2.gz DAXASHYCRHBKQQ-YNYSXPKMSA-N -2 0 406.268 3.123 40 10 HGCBRL Nc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3ccccc3c2S(=O)(=O)[O-])cc1 ZINC000003953856 557503742 /nfs/dbraw/zinc/50/37/42/557503742.db2.gz XPTYWVPRQGSINY-VHEBQXMUSA-N -2 0 407.429 3.331 40 10 in-vitro HGCBRL CSc1nc(N)c(N=Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(=O)[n-]1 ZINC000017021133 558812044 /nfs/dbraw/zinc/81/20/44/558812044.db2.gz LEARIZDNZMQESK-FMQUCBEESA-N -2 0 423.505 3.159 40 10 HGCBRL CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000408836663 560645851 /nfs/dbraw/zinc/64/58/51/560645851.db2.gz UCYKLDDGBDTRFW-XNTDXEJSSA-N -2 0 414.801 3.103 40 10 HGCBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c([O-])c(Cl)c3)C2=O)cc1 ZINC000409044263 560669349 /nfs/dbraw/zinc/66/93/49/560669349.db2.gz VAZLBOCGSXFZTQ-WUXMJOGZSA-N -2 0 407.209 3.374 40 10 HGCBRL CC[C@H](C)Oc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000409192904 560689725 /nfs/dbraw/zinc/68/97/25/560689725.db2.gz GVMSDNLCXBUUOQ-VLURKWGBSA-N -2 0 424.478 3.393 40 10 HGCBRL Cc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)cc1 ZINC000040564251 525743876 /nfs/dbraw/zinc/74/38/76/525743876.db2.gz PJDSEUULTVDVCW-PBTLCFMXSA-N -2 0 417.464 3.384 40 10 HGCBRL O=C([O-])c1cccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c1 ZINC000409113101 560678252 /nfs/dbraw/zinc/67/82/52/560678252.db2.gz GLWWLVJFFRQBPA-QGOAFFKASA-N -2 0 417.446 3.007 40 10 HGCBRL Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(ccn3[C@@H](C)C(=O)[O-])c2)C1=O ZINC000409191345 560689370 /nfs/dbraw/zinc/68/93/70/560689370.db2.gz WGMIYCKMDWVHPJ-IQGJIOQQSA-N -2 0 417.421 3.262 40 10 HGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(ccn4[C@H](C)C(=O)[O-])c3)C2=O)cc1 ZINC000409192888 560689692 /nfs/dbraw/zinc/68/96/92/560689692.db2.gz FQAGCNKZHAVPNG-CRRKTRLDSA-N -2 0 417.421 3.262 40 10 HGCBRL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c(C)n1C(C)C ZINC000409195955 560690362 /nfs/dbraw/zinc/69/03/62/560690362.db2.gz XFQLFNORLHIQRC-LICLKQGHSA-N -2 0 411.483 3.215 40 10 HGCBRL CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000408829949 560645699 /nfs/dbraw/zinc/64/56/99/560645699.db2.gz XTWAJMAALGEKTL-OQLLNIDSSA-N -2 0 414.801 3.103 40 10 HGCBRL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2c(Cl)cccc2Cl)SC1=S ZINC000027530408 569366099 /nfs/dbraw/zinc/36/60/99/569366099.db2.gz DAXASHYCRHBKQQ-BZFUBLJMSA-N -2 0 406.268 3.123 40 10 HGCBRL CSc1nc(N)c(N=Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(=O)[n-]1 ZINC000104090681 559157898 /nfs/dbraw/zinc/15/78/98/559157898.db2.gz LEARIZDNZMQESK-VXPUYCOJSA-N -2 0 423.505 3.159 40 10 HGCBRL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3cccc(C(=O)[O-])c3)C2=O)c1 ZINC000409105030 560678353 /nfs/dbraw/zinc/67/83/53/560678353.db2.gz HWIBIOVCQAGRHQ-CPNJWEJPSA-N -2 0 415.405 3.150 40 10 HGCBRL O=C([O-])CN1C(=O)S/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3Cl)o2)C1=O ZINC000409138567 560682841 /nfs/dbraw/zinc/68/28/41/560682841.db2.gz DUJDOBRSPXKCCI-AWNIVKPZSA-N -2 0 407.787 3.419 40 10 HGCBRL C[C@H](Oc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1Cl)C(=O)[O-] ZINC000108234845 569361199 /nfs/dbraw/zinc/36/11/99/569361199.db2.gz GDHAUBSEAWKPAY-BNDQCTAISA-N -2 0 421.236 3.307 40 10 HGCBRL CSc1nc(N)c(N=Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c(=O)[n-]1 ZINC000017021148 558812003 /nfs/dbraw/zinc/81/20/03/558812003.db2.gz UXQFJFOXPXQOSD-QURGRASLSA-N -2 0 417.476 3.098 40 10 HGCBRL C[C@@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)ccc21 ZINC000409194135 560689983 /nfs/dbraw/zinc/68/99/83/560689983.db2.gz OFMHWWFHMIXTFL-YGRGUWMTSA-N -2 0 421.384 3.092 40 10 HGCBRL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000033546732 568697271 /nfs/dbraw/zinc/69/72/71/568697271.db2.gz DYDHOFPNGFGPBD-OQLLNIDSSA-N -2 0 400.774 3.310 40 10 HGCBRL Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2 ZINC000101101585 559143357 /nfs/dbraw/zinc/14/33/57/559143357.db2.gz UDCKXEFJOHLCKM-HNENSFHCSA-N -2 0 423.428 3.036 40 10 HGCBRL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)cc(S(=O)(=O)[O-])c1O ZINC000104212873 559159154 /nfs/dbraw/zinc/15/91/54/559159154.db2.gz LSFNRVBPDLEXDS-JGWKNBOWSA-N -2 0 408.823 3.167 40 10 HGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000409096394 560675820 /nfs/dbraw/zinc/67/58/20/560675820.db2.gz KGGMPCSAXZQIDP-CPNJWEJPSA-N -2 0 415.405 3.150 40 10 HGCBRL O=C([O-])c1ccc(N2C(=O)/C(=C/c3cccn3-c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000409195494 560690226 /nfs/dbraw/zinc/69/02/26/560690226.db2.gz VSCYEHAHIAMDMG-QGOAFFKASA-N -2 0 417.446 3.007 40 10 HGCBRL O=C([O-])c1cccc(COc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2)c1 ZINC000107824015 569361121 /nfs/dbraw/zinc/36/11/21/569361121.db2.gz MOIYSMIZJRNSMT-STZFKDTASA-N -2 0 414.417 3.425 40 10 HGCBRL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)cc(S(=O)(=O)[O-])c1O ZINC000100119359 559130049 /nfs/dbraw/zinc/13/00/49/559130049.db2.gz LSFNRVBPDLEXDS-IWHJNQCMSA-N -2 0 408.823 3.167 40 10 HGCBRL O=C([O-])c1ccccc1NC(=O)c1cc(S(=O)(=O)[N-]c2ccc(O)cc2)cs1 ZINC000013996912 559132615 /nfs/dbraw/zinc/13/26/15/559132615.db2.gz YQTNHBGEUPDMCI-UHFFFAOYSA-N -2 0 418.452 3.205 40 10 HGCBRL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc4c(ccn4[C@@H](C)C(=O)[O-])c3)C2=O)c1 ZINC000409191376 560689368 /nfs/dbraw/zinc/68/93/68/560689368.db2.gz WTHSQMXNZLVXLL-QCUKBLKESA-N -2 0 417.421 3.262 40 10 HGCBRL O=C1[N-]C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408904912 560651779 /nfs/dbraw/zinc/65/17/79/560651779.db2.gz QHNHQASCTIVCRZ-BJMVGYQFSA-N -2 0 422.180 3.274 40 10 HGCBRL CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1Cl ZINC000408942312 560656665 /nfs/dbraw/zinc/65/66/65/560656665.db2.gz QIKJZOJNWLNYME-NTEUORMPSA-N -2 0 414.801 3.103 40 10 HGCBRL C[C@@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(F)c4)C3=O)ccc21 ZINC000409192168 560689501 /nfs/dbraw/zinc/68/95/01/560689501.db2.gz BBGOXBUEPLFOTK-VAKHEIKFSA-N -2 0 421.384 3.092 40 10 HGCBRL Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000409206480 560691124 /nfs/dbraw/zinc/69/11/24/560691124.db2.gz OUCHPCOVJWQNCR-UNOMPAQXSA-N -2 0 421.453 3.197 40 10 HGCBRL CCOC(=O)c1sc(-n2[n-]c(C)c(N=Nc3ccccc3C(=O)[O-])c2=O)nc1C ZINC000100552299 560725251 /nfs/dbraw/zinc/72/52/51/560725251.db2.gz DHISGQHHFXNNDK-LBVBEYCISA-N -2 0 415.431 3.201 40 10 HGCBRL Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000059678673 568709861 /nfs/dbraw/zinc/70/98/61/568709861.db2.gz USYAIJAFARGRCJ-OVCLIPMQSA-N -2 0 400.412 3.157 40 10 HGCBRL CCOc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCC(=O)[O-] ZINC000006600552 568936862 /nfs/dbraw/zinc/93/68/62/568936862.db2.gz HETXYKNTMJJVES-LICLKQGHSA-N -2 0 424.409 3.053 40 10 HGCBRL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S ZINC000040144918 571194990 /nfs/dbraw/zinc/19/49/90/571194990.db2.gz AAIWBUMKBFIDIL-AISSWFOISA-N -2 0 421.427 3.215 40 10 HGCBRL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)c1 ZINC000009265222 132337979 /nfs/dbraw/zinc/33/79/79/132337979.db2.gz ADMYQOWLGFWXAK-UYRXBGFRSA-N -2 0 415.405 3.150 40 10 HGCBRL Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)o1 ZINC000409392370 560719053 /nfs/dbraw/zinc/71/90/53/560719053.db2.gz LSPPROYQISBYNS-GZTJUZNOSA-N -2 0 417.377 3.015 40 10 HGCBRL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccccc3F)o2)SC1=S ZINC000040144916 571195033 /nfs/dbraw/zinc/19/50/33/571195033.db2.gz AAIWBUMKBFIDIL-OBTCNRAFSA-N -2 0 421.427 3.215 40 10 HGCBRL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)o1 ZINC000009323976 557837219 /nfs/dbraw/zinc/83/72/19/557837219.db2.gz HVLMQQSNZPCMEK-YVLHZVERSA-N -2 0 420.377 3.208 40 10 HGCBRL Cc1[n-]n(-c2ccc(S(=O)(=O)[O-])cc2)c(=O)c1NN=C1C=C([N+](=O)[O-])C=CC1=O ZINC000025693468 558647977 /nfs/dbraw/zinc/64/79/77/558647977.db2.gz GMFGVGSPYZRDNG-ISLYRVAYSA-N -2 0 419.375 3.162 40 10 HGCBRL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccccc1 ZINC000017303078 558826700 /nfs/dbraw/zinc/82/67/00/558826700.db2.gz UWCKWDYDKZIRGN-ZCXUNETKSA-N -2 0 408.413 3.454 40 10 HGCBRL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)o1 ZINC000409328257 560709804 /nfs/dbraw/zinc/70/98/04/560709804.db2.gz QTBOTTNKNXYIGR-VGOFMYFVSA-N -2 0 403.437 3.239 40 10 HGCBRL Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1)C(S(=O)(=O)[O-])=C2 ZINC000257347781 568817610 /nfs/dbraw/zinc/81/76/10/568817610.db2.gz UDCKXEFJOHLCKM-UHFFFAOYSA-N -2 0 423.428 3.036 40 10 HGCBRL Nc1ccc(/N=N\c2c(S(=O)(=O)[O-])cc3ccccc3c2S(=O)(=O)[O-])cc1 ZINC000013086457 558512654 /nfs/dbraw/zinc/51/26/54/558512654.db2.gz XPTYWVPRQGSINY-HNENSFHCSA-N -2 0 407.429 3.331 40 10 in-vitro HGCBRL O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)c2ccc(S(=O)(=O)[O-])cc21 ZINC000095851239 559088686 /nfs/dbraw/zinc/08/86/86/559088686.db2.gz REFKIHUNXIHIKW-ISLYRVAYSA-N -2 0 408.413 3.454 40 10 HGCBRL O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000408956836 560657837 /nfs/dbraw/zinc/65/78/37/560657837.db2.gz YRDWVHJOBVEVHL-NYYWCZLTSA-N -2 0 421.192 3.094 40 10 HGCBRL CCN(CC)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409191228 560689389 /nfs/dbraw/zinc/68/93/89/560689389.db2.gz DTTGEOOYGMZPRE-AQTBWJFISA-N -2 0 423.494 3.062 40 10 HGCBRL CC[C@@H](C)Oc1ccccc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000409192902 560689709 /nfs/dbraw/zinc/68/97/09/560689709.db2.gz GVMSDNLCXBUUOQ-LVLBFHFTSA-N -2 0 424.478 3.393 40 10 HGCBRL O=C([O-])c1ccc(COc2ccccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000107893745 569361100 /nfs/dbraw/zinc/36/11/00/569361100.db2.gz CEXDFGTUDFXXIA-ZHZULCJRSA-N -2 0 414.417 3.425 40 10 HGCBRL Nc1c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2c1C(=O)C(=NNc1ccccc1)C=C2 ZINC000013086462 558512622 /nfs/dbraw/zinc/51/26/22/558512622.db2.gz QLIPBTNLIPOBMV-HNENSFHCSA-N -2 0 423.428 3.036 40 10 in-vitro HGCBRL COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c1[O-] ZINC000016194941 559078452 /nfs/dbraw/zinc/07/84/52/559078452.db2.gz ICNIIGORNVGNFP-XFFZJAGNSA-N -2 0 417.374 3.120 40 10 HGCBRL CC(C)Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000409191334 560689380 /nfs/dbraw/zinc/68/93/80/560689380.db2.gz VWQZBLOGHHVSGT-GZTJUZNOSA-N -2 0 410.451 3.003 40 10 HGCBRL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C2=O)cc1 ZINC000033321537 568696479 /nfs/dbraw/zinc/69/64/79/568696479.db2.gz WCXFWMCSNSQMFZ-YBEGLDIGSA-N -2 0 424.409 3.228 40 10 HGCBRL CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1C(=O)[O-] ZINC000006892550 132319721 /nfs/dbraw/zinc/31/97/21/132319721.db2.gz BHMIPBVIXWOHHF-OQLLNIDSSA-N -2 0 414.801 3.103 40 10 HGCBRL CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc1C(=O)[O-] ZINC000010038295 132344878 /nfs/dbraw/zinc/34/48/78/132344878.db2.gz NMDGZDKBQCFBGX-JLHYYAGUSA-N -2 0 414.801 3.103 40 10 HGCBRL O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1ccccc1 ZINC000011592914 558264314 /nfs/dbraw/zinc/26/43/14/558264314.db2.gz IJDLCOIGFNUHAQ-ZCXUNETKSA-N -2 0 424.412 3.160 40 10 HGCBRL O=C1C=CC(=NNc2ccc(S(=O)(=O)[O-])cc2)c2ccc(S(=O)(=O)[O-])cc21 ZINC000025693665 558648083 /nfs/dbraw/zinc/64/80/83/558648083.db2.gz REFKIHUNXIHIKW-ZCXUNETKSA-N -2 0 408.413 3.454 40 10 HGCBRL O=C([O-])CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)c(C(=O)[O-])c3)o2)C1=O ZINC000409147168 560683629 /nfs/dbraw/zinc/68/36/29/560683629.db2.gz VCNBMGIPSSUZBM-MLPAPPSSSA-N -2 0 407.787 3.419 40 10 HGCBRL O=C([O-])c1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4)o3)C(=O)[N-]C2=S)cc1 ZINC000409190046 560689069 /nfs/dbraw/zinc/68/90/69/560689069.db2.gz VGIPUUQDIBLCIP-SFQUDFHCSA-N -2 0 418.430 3.476 40 10 HGCBRL C[C@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)ccc21 ZINC000409195297 560690210 /nfs/dbraw/zinc/69/02/10/560690210.db2.gz UAOJMAZROOQNKV-LVLBFHFTSA-N -2 0 419.462 3.118 40 10 HGCBRL Cc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000409332511 560710556 /nfs/dbraw/zinc/71/05/56/560710556.db2.gz PTCNHMBPOICJBB-NVNXTCNLSA-N -2 0 416.480 3.078 40 10 HGCBRL O=C([O-])c1cccc(COc2ccccc2/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000108241638 569361221 /nfs/dbraw/zinc/36/12/21/569361221.db2.gz OXKPBBBPFJDZCY-ZHZULCJRSA-N -2 0 414.417 3.425 40 10 HGCBRL O=C1C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])ccc2C1=NNc1ccccc1 ZINC000004268073 557533858 /nfs/dbraw/zinc/53/38/58/557533858.db2.gz UWCKWDYDKZIRGN-ISLYRVAYSA-N -2 0 408.413 3.454 40 10 HGCBRL Nc1cc2c(cc1S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C(=NNc1ccccc1)C2=O ZINC000004523124 557563489 /nfs/dbraw/zinc/56/34/89/557563489.db2.gz XLNIWISYCYGIFJ-VHEBQXMUSA-N -2 0 423.428 3.036 40 10 HGCBRL COc1ccc2ccccc2c1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000408940712 560656255 /nfs/dbraw/zinc/65/62/55/560656255.db2.gz OPWPROLKZSMMCN-LDADJPATSA-N -2 0 416.389 3.213 40 10 HGCBRL CCOc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000408946564 560656827 /nfs/dbraw/zinc/65/68/27/560656827.db2.gz YXDGSNZVAJPJHH-XNTDXEJSSA-N -2 0 414.801 3.103 40 10 HGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000408960444 560657933 /nfs/dbraw/zinc/65/79/33/560657933.db2.gz FTSWFTIBIAZANW-CPNJWEJPSA-N -2 0 415.405 3.150 40 10 HGCBRL O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000409038642 560668650 /nfs/dbraw/zinc/66/86/50/560668650.db2.gz AJXXJHFJGJJYBQ-NYYWCZLTSA-N -2 0 422.180 3.274 40 10 HGCBRL C[C@@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)ccc21 ZINC000409195300 560690191 /nfs/dbraw/zinc/69/01/91/560690191.db2.gz UAOJMAZROOQNKV-VLURKWGBSA-N -2 0 419.462 3.118 40 10 HGCBRL CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc(C)c2C)C1=O ZINC000408830319 560645714 /nfs/dbraw/zinc/64/57/14/560645714.db2.gz NZHUZLMJXGMYQS-LFIBNONCSA-N -2 0 408.410 3.067 40 10 HGCBRL O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc(Cl)c([O-])c(Cl)c1 ZINC000408855571 560647762 /nfs/dbraw/zinc/64/77/62/560647762.db2.gz OEXOVHZJEGIXDN-XCVCLJGOSA-N -2 0 421.192 3.094 40 10 HGCBRL O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4cccc(F)c4)C3=O)o2)cc1 ZINC000408914528 560653951 /nfs/dbraw/zinc/65/39/51/560653951.db2.gz QGRIICACKDPWJN-GZTJUZNOSA-N -2 0 420.352 3.450 40 10 HGCBRL Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc3c(ccn3[C@H](C)C(=O)[O-])c2)C1=O ZINC000409191346 560689396 /nfs/dbraw/zinc/68/93/96/560689396.db2.gz WGMIYCKMDWVHPJ-RFRKOGIWSA-N -2 0 417.421 3.262 40 10 HGCBRL Cc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000409210683 560694879 /nfs/dbraw/zinc/69/48/79/560694879.db2.gz GFKQHPSFJKFKSW-OVCLIPMQSA-N -2 0 416.480 3.078 40 10 HGCBRL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)o1 ZINC000409393839 560719487 /nfs/dbraw/zinc/71/94/87/560719487.db2.gz SQNMVIDFVHMOSC-GZTJUZNOSA-N -2 0 417.377 3.015 40 10 HGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])C2=O)cc1 ZINC000083318098 558833571 /nfs/dbraw/zinc/83/35/71/558833571.db2.gz XTBTXEWOOVMMOM-NTUHNPAUSA-N -2 0 412.314 3.024 40 10 HGCBRL O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc([O-])c([N+](=O)[O-])c1 ZINC000408961767 560658349 /nfs/dbraw/zinc/65/83/49/560658349.db2.gz DVRLWGCXFYFLJN-RMKNXTFCSA-N -2 0 422.180 3.274 40 10 HGCBRL O=C([O-])c1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1Cl ZINC000005756971 132307850 /nfs/dbraw/zinc/30/78/50/132307850.db2.gz NQJGKEVFUFMWIY-MLPAPPSSSA-N -2 0 405.193 3.358 40 10 HGCBRL CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1C(=O)[O-] ZINC000010038279 132344897 /nfs/dbraw/zinc/34/48/97/132344897.db2.gz LAJVLDHTTXZCBI-GZTJUZNOSA-N -2 0 408.410 3.067 40 10 HGCBRL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000016195090 558777792 /nfs/dbraw/zinc/77/77/92/558777792.db2.gz GAKQUBGNFIDAJJ-POHAHGRESA-N -2 0 417.374 3.120 40 10 HGCBRL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc(Cl)c3[O-])C2=O)cc1 ZINC000409047150 560669611 /nfs/dbraw/zinc/66/96/11/560669611.db2.gz NAVUYLJJQVLKHL-NTUHNPAUSA-N -2 0 407.209 3.374 40 10 HGCBRL C[C@H](C(=O)[O-])n1ccc2cc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)ccc21 ZINC000409194133 560689887 /nfs/dbraw/zinc/68/98/87/560689887.db2.gz OFMHWWFHMIXTFL-PKVLTRFUSA-N -2 0 421.384 3.092 40 10 HGCBRL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(F)cc2)C1=O ZINC000059134992 568701107 /nfs/dbraw/zinc/70/11/07/568701107.db2.gz DPSNMXHESXXLHI-KTZOAPACSA-N -2 0 406.373 3.214 40 10 HGCBRL C[C@@H](Oc1c(Cl)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1Cl)C(=O)[O-] ZINC000108234852 569361289 /nfs/dbraw/zinc/36/12/89/569361289.db2.gz GDHAUBSEAWKPAY-QVASGMJFSA-N -2 0 421.236 3.307 40 10 HGCBRL Cc1[n-]n(-c2ccccc2)c(=O)c1N=Nc1cc(Cl)cc(S(=O)(=O)[O-])c1O ZINC000104212868 559159149 /nfs/dbraw/zinc/15/91/49/559159149.db2.gz LSFNRVBPDLEXDS-ORIGZDJFSA-N -2 0 408.823 3.167 40 10 HGCBRL CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C)cc2C)C1=O ZINC000408823146 560645227 /nfs/dbraw/zinc/64/52/27/560645227.db2.gz CXYOUDWMIAXOEZ-LFIBNONCSA-N -2 0 408.410 3.067 40 10 HGCBRL O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)/C1=C/c1cc(Cl)cc(Cl)c1[O-] ZINC000409049080 560669848 /nfs/dbraw/zinc/66/98/48/560669848.db2.gz VZUFZDJVGBKKLR-WUXMJOGZSA-N -2 0 422.180 3.274 40 10 HGCBRL CCn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C(=O)[O-])cc3)C2=O)c2ccccc21 ZINC000409195550 560690269 /nfs/dbraw/zinc/69/02/69/560690269.db2.gz WIFDSMRLLLZIRQ-GZTJUZNOSA-N -2 0 419.462 3.191 40 10 HGCBRL CCOC(=O)c1sc(-n2[n-]c(C)c(N=Nc3ccccc3C(=O)[O-])c2=O)nc1C ZINC000100552297 560725249 /nfs/dbraw/zinc/72/52/49/560725249.db2.gz DHISGQHHFXNNDK-NOFRPNMFSA-N -2 0 415.431 3.201 40 10 HGCBRL Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cccn2-c2cccc(C(=O)[O-])c2)C1=O ZINC000014133206 560838729 /nfs/dbraw/zinc/83/87/29/560838729.db2.gz XJHUNSIOOLSQDU-QGOAFFKASA-N -2 0 415.405 3.150 40 10 HGCBRL Cc1cccc([N-]S(=O)(=O)c2ccc(NN=C3C=CC(=O)C(C(=O)[O-])=C3)cc2)n1 ZINC000077303383 571308871 /nfs/dbraw/zinc/30/88/71/571308871.db2.gz BOUXQAITXDAJSF-QURGRASLSA-N -2 0 412.427 4.010 40 10 in-vitro HGCBRL O=C1C=Cc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2C1=NNc1ccccc1 ZINC000100078858 559129683 /nfs/dbraw/zinc/12/96/83/559129683.db2.gz MPVDXIMFBOLMNW-ZCXUNETKSA-N -2 0 408.413 3.454 40 10 HGCBRL Cc1coc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[nH]c3=O)cc2)c1C ZINC000104090436 559157845 /nfs/dbraw/zinc/15/78/45/559157845.db2.gz GAXNERFBFCPISV-MRCUWXFGSA-N -2 0 420.476 3.479 40 10 HGCBRL CCOc1ccc(C(=O)[O-])cc1/C=C1\C(=O)[N-]C(=O)N(c2cc(C)ccc2C)C1=O ZINC000408831975 560645706 /nfs/dbraw/zinc/64/57/06/560645706.db2.gz QKCIATACGSXFPO-LFIBNONCSA-N -2 0 408.410 3.067 40 10 HGCBRL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccnc3)C2=O)o1 ZINC000409238096 560699357 /nfs/dbraw/zinc/69/93/57/560699357.db2.gz BZHPEHFPLDAFAW-LICLKQGHSA-N -2 0 417.377 3.015 40 10 HGCBRL O=C([O-])c1ccc(COc2cccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2)cc1 ZINC000033700536 569360298 /nfs/dbraw/zinc/36/02/98/569360298.db2.gz UPQZMHKZIHWHOY-STZFKDTASA-N -2 0 414.417 3.425 40 10 HGCBRL O=C1c2c(cccc2S(=O)(=O)[O-])C=C(S(=O)(=O)[O-])C1=NNc1ccccc1 ZINC000004804137 557599197 /nfs/dbraw/zinc/59/91/97/557599197.db2.gz MKKRIGTWQVXWEI-ISLYRVAYSA-N -2 0 408.413 3.454 40 10 HGCBRL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)cc([N+](=O)[O-])c3[O-])C2=O)cc1C ZINC000408857642 560647439 /nfs/dbraw/zinc/64/74/39/560647439.db2.gz VMPQAISLEGDOFN-VGOFMYFVSA-N -2 0 415.789 3.237 40 10 HGCBRL CSc1nc(N)c(N=Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c(=O)[n-]1 ZINC000104090714 559157957 /nfs/dbraw/zinc/15/79/57/559157957.db2.gz UXQFJFOXPXQOSD-DQRAZIAOSA-N -2 0 417.476 3.098 40 10 HGCBRL