smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(/C=C/c2cc(Cl)c(O)cc2Cl)nc1 ZINC000436772361 338286829 /nfs/dbraw/zinc/28/68/29/338286829.db2.gz LBEOCDGXAUHAOM-OWOJBTEDSA-N 0 2 311.124 4.173 20 5 DIBDLN Cc1ccc2nc(/C=C\c3ccc([N+](=O)[O-])c(O)c3)ccc2c1 ZINC000498306443 339330326 /nfs/dbraw/zinc/33/03/26/339330326.db2.gz PTEGVJDCCQGHCV-UTCJRWHESA-N 0 2 306.321 4.327 20 5 DIBDLN O=[N+]([O-])c1cc(/C=C(/Cl)c2nc3ccccc3o2)ccc1O ZINC000213717682 1044210361 /nfs/dbraw/zinc/21/03/61/1044210361.db2.gz RNBKOMZVGDIYQH-JXMROGBWSA-N 0 2 316.700 4.179 20 5 DIBDLN CCC[C@@H](Oc1cccc(O)c1[N+](=O)[O-])c1ccc(OC)cc1 ZINC001225626837 1052809653 /nfs/dbraw/zinc/80/96/53/1052809653.db2.gz WODMFUKBVHCNMR-OAHLLOKOSA-N 0 2 317.341 4.229 20 5 DIBDLN CC[C@@H](Oc1cccc(O)c1[N+](=O)[O-])c1cccc(F)c1C ZINC001225620796 1052809740 /nfs/dbraw/zinc/80/97/40/1052809740.db2.gz VSUVDADWFKVSGI-CQSZACIVSA-N 0 2 305.305 4.278 20 5 DIBDLN C[C@@H]1C[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2O)CC(C)(C)C1 ZINC001447270567 1054559426 /nfs/dbraw/zinc/55/94/26/1054559426.db2.gz SFCYZJIORNYHRM-VXGBXAGGSA-N 0 2 320.389 4.091 20 5 DIBDLN C/C(=C\C1CCC(C)CC1)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001447270885 1054559476 /nfs/dbraw/zinc/55/94/76/1054559476.db2.gz WJNRGJDSSIRNDO-FMIVXFBMSA-N 0 2 318.373 4.012 20 5 DIBDLN O=[N+]([O-])c1ccc(-c2nc3cccc(Cl)c3s2)cc1O ZINC000498547462 339790033 /nfs/dbraw/zinc/79/00/33/339790033.db2.gz SORFMXUIBXVQAW-UHFFFAOYSA-N 0 2 306.730 4.231 20 5 DIBDLN O=[N+]([O-])c1ccc(/C=C/c2nc3cc(Cl)ccc3o2)cc1O ZINC000303017910 340295583 /nfs/dbraw/zinc/29/55/83/340295583.db2.gz LAQAFYALJJPMOL-QHHAFSJGSA-N 0 2 316.700 4.265 20 5 DIBDLN COc1ccc([C@@H](Oc2cccc(O)c2[N+](=O)[O-])C(C)C)cc1 ZINC001225619536 1052808878 /nfs/dbraw/zinc/80/88/78/1052808878.db2.gz CDDFPLSZCYZSBK-KRWDZBQOSA-N 0 2 317.341 4.085 20 5 DIBDLN C[C@H]1C[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2O)CC(C)(C)C1 ZINC001447270564 1054559315 /nfs/dbraw/zinc/55/93/15/1054559315.db2.gz SFCYZJIORNYHRM-RYUDHWBXSA-N 0 2 320.389 4.091 20 5 DIBDLN CC1(C)CC(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CC(C)(C)C1 ZINC001556080331 1058538495 /nfs/dbraw/zinc/53/84/95/1058538495.db2.gz ADKXOMMXBCWOJM-UHFFFAOYSA-N 0 2 320.389 4.091 20 5 DIBDLN O=[N+]([O-])c1ccc(O)cc1-c1nc2c(cc(Cl)cc2Cl)[nH]1 ZINC001250854101 1061093571 /nfs/dbraw/zinc/09/35/71/1061093571.db2.gz OGFQKWFLCDGPLZ-UHFFFAOYSA-N 0 2 324.123 4.151 20 5 DIBDLN CC(C)(C)n1c2ccccc2nc1-c1cc(O)ccc1[N+](=O)[O-] ZINC001250854765 1061095938 /nfs/dbraw/zinc/09/59/38/1061095938.db2.gz YATNLNLBUWWJLK-UHFFFAOYSA-N 0 2 311.341 4.072 20 5 DIBDLN CCCC[C@H](C)N(CCCC)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC001298342150 1065003439 /nfs/dbraw/zinc/00/34/39/1065003439.db2.gz WDKOZSKQUASFJS-ZDUSSCGKSA-N 0 2 322.405 4.121 20 5 DIBDLN CCc1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000005477419 181248095 /nfs/dbraw/zinc/24/80/95/181248095.db2.gz PBEWMMNTLPBWAW-UHFFFAOYSA-N 0 2 304.733 4.063 20 5 DIBDLN CC(C)(CC(=O)Nc1cc([N+](=O)[O-])ccc1O)C1CCCCC1 ZINC001153456340 1047624828 /nfs/dbraw/zinc/62/48/28/1047624828.db2.gz XAYUEBZOBOGYTP-UHFFFAOYSA-N 0 2 320.389 4.236 20 5 DIBDLN O=S(=O)(Nc1c2ccccc2cc2ccccc21)c1ccoc1 ZINC001188616603 1048527767 /nfs/dbraw/zinc/52/77/67/1048527767.db2.gz DGXXVZQDRMSDOQ-UHFFFAOYSA-N 0 2 323.373 4.387 20 5 DIBDLN O=[N+]([O-])c1ccccc1Nc1cc(-c2ccc(F)c(F)c2)no1 ZINC001206140111 1049665793 /nfs/dbraw/zinc/66/57/93/1049665793.db2.gz KJNMGFYFGDLABK-UHFFFAOYSA-N 0 2 317.251 4.272 20 5 DIBDLN O=[N+]([O-])c1c(O)cccc1OC1c2ccccc2-c2ccccc21 ZINC001225619638 1052809012 /nfs/dbraw/zinc/80/90/12/1052809012.db2.gz GDOBKDPHZAAXHS-UHFFFAOYSA-N 0 2 319.316 4.449 20 5 DIBDLN O=[N+]([O-])c1c(O)cccc1OC(c1ccccc1)c1ccccc1 ZINC001225622340 1052810021 /nfs/dbraw/zinc/81/00/21/1052810021.db2.gz HENWVOLLMIVNBC-UHFFFAOYSA-N 0 2 321.332 4.469 20 5 DIBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc(C2=CCCC2)cc1 ZINC001567230201 1055796641 /nfs/dbraw/zinc/79/66/41/1055796641.db2.gz VVBWSPPKFABZIC-UHFFFAOYSA-N 0 2 324.336 4.120 20 5 DIBDLN O=[N+]([O-])c1ccc(O)cc1-c1nc2c(ccc(Cl)c2Cl)[nH]1 ZINC001250854853 1061098021 /nfs/dbraw/zinc/09/80/21/1061098021.db2.gz ZIFWUVQBYVCFPH-UHFFFAOYSA-N 0 2 324.123 4.151 20 5 DIBDLN CCCCCC[C@@H](C)CC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001466628790 1061976716 /nfs/dbraw/zinc/97/67/16/1061976716.db2.gz GXOQXEVOLXOGRU-GFCCVEGCSA-N 0 2 308.378 4.236 20 5 DIBDLN O=[N+]([O-])c1cc(-c2nc3cc(Cl)c(Cl)cc3[nH]2)ccc1O ZINC000169963629 332631344 /nfs/dbraw/zinc/63/13/44/332631344.db2.gz NOKJBWZTQSZTST-UHFFFAOYSA-N 0 2 324.123 4.151 20 5 DIBDLN Cc1ccc2sc(/C=C\c3ccc([N+](=O)[O-])c(O)c3)nc2c1 ZINC000498272236 339263357 /nfs/dbraw/zinc/26/33/57/339263357.db2.gz NPKMCGRORTVZDV-DAXSKMNVSA-N 0 2 312.350 4.389 20 5 DIBDLN O=[N+]([O-])c1cc(F)ccc1Nc1cc(-c2cccs2)no1 ZINC001210952652 1050429557 /nfs/dbraw/zinc/42/95/57/1050429557.db2.gz OBFDOHPXHRRRAE-UHFFFAOYSA-N 0 2 305.290 4.194 20 5 DIBDLN CCC[C@H](Oc1cccc(O)c1[N+](=O)[O-])c1ccc(OC)cc1 ZINC001225626835 1052810201 /nfs/dbraw/zinc/81/02/01/1052810201.db2.gz WODMFUKBVHCNMR-HNNXBMFYSA-N 0 2 317.341 4.229 20 5 DIBDLN CCCC[C@H](Oc1cc(O)cc(O)c1[N+](=O)[O-])c1ccccc1 ZINC001228971213 1053216636 /nfs/dbraw/zinc/21/66/36/1053216636.db2.gz MBWFHGZSCLSTCC-HNNXBMFYSA-N 0 2 317.341 4.316 20 5 DIBDLN CC[C@@H](C)c1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)cc1 ZINC001556080786 1058539253 /nfs/dbraw/zinc/53/92/53/1058539253.db2.gz UQPKNYSFLFRBHG-LLVKDONJSA-N 0 2 314.341 4.066 20 5 DIBDLN CC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)C1CCC(C)CC1 ZINC001466628950 1061977950 /nfs/dbraw/zinc/97/79/50/1061977950.db2.gz LXSHWWQTHXOUOQ-YIZWMMSDSA-N 0 2 320.389 4.091 20 5 DIBDLN O=[N+]([O-])c1ccc(O)c(-c2nc3c(ccc(Cl)c3Cl)[nH]2)c1 ZINC001251046121 1061200104 /nfs/dbraw/zinc/20/01/04/1061200104.db2.gz ROTUWFHBQUXSEM-UHFFFAOYSA-N 0 2 324.123 4.151 20 5 DIBDLN CC[C@H](C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC001148024628 1050914813 /nfs/dbraw/zinc/91/48/13/1050914813.db2.gz YRKQCXKQZXLVFT-NSHDSACASA-N 0 2 314.341 4.066 20 5 DIBDLN C[C@H]1C[C@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2O)CC(C)(C)C1 ZINC001447270560 1054558525 /nfs/dbraw/zinc/55/85/25/1054558525.db2.gz SFCYZJIORNYHRM-NWDGAFQWSA-N 0 2 320.389 4.091 20 5 DIBDLN CCCCC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1O)C(C)(C)C ZINC001586011555 1056655936 /nfs/dbraw/zinc/65/59/36/1056655936.db2.gz ANJHBFXPTKNMPP-OAHLLOKOSA-N 0 2 322.405 4.025 20 5 DIBDLN CCCCCC[C@H](CC)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001556080616 1058537460 /nfs/dbraw/zinc/53/74/60/1058537460.db2.gz LPEUIVHRPSZVSQ-LBPRGKRZSA-N 0 2 308.378 4.236 20 5 DIBDLN Cc1ccc2nc(-c3cc(O)ccc3[N+](=O)[O-])n(C(C)C)c2c1 ZINC001250852697 1061094905 /nfs/dbraw/zinc/09/49/05/1061094905.db2.gz GGVBWGPLECDIIZ-UHFFFAOYSA-N 0 2 311.341 4.206 20 5 DIBDLN CC(C)n1c2ccc(F)cc2nc1-c1cc(O)ccc1[N+](=O)[O-] ZINC001250854319 1061098121 /nfs/dbraw/zinc/09/81/21/1061098121.db2.gz QFJKRJLYGZGNCJ-UHFFFAOYSA-N 0 2 315.304 4.037 20 5 DIBDLN CCCCCC[C@H](C)CC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001466628792 1061976949 /nfs/dbraw/zinc/97/69/49/1061976949.db2.gz GXOQXEVOLXOGRU-LBPRGKRZSA-N 0 2 308.378 4.236 20 5 DIBDLN O=[N+]([O-])c1ccc(/C=C\c2nc3cc(Cl)ccc3o2)cc1O ZINC000498299052 339313661 /nfs/dbraw/zinc/31/36/61/339313661.db2.gz LAQAFYALJJPMOL-KXFIGUGUSA-N 0 2 316.700 4.265 20 5 DIBDLN O=[N+]([O-])c1cc(Nc2c(Cl)ccc(O)c2Cl)ccc1O ZINC001210397945 1036679335 /nfs/dbraw/zinc/67/93/35/1036679335.db2.gz JOSDHBJHDYXNOU-UHFFFAOYSA-N 0 2 315.112 4.056 20 5 DIBDLN CCCCC[C@@](C)(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001138013099 1046057112 /nfs/dbraw/zinc/05/71/12/1046057112.db2.gz FWNYZSURVRMLHC-MRXNPFEDSA-N 0 2 308.378 4.236 20 5 DIBDLN O=C([O-])c1ccc(Nc2ccc3[nH+]c4ccccc4cc3c2)cn1 ZINC001210178113 1050150221 /nfs/dbraw/zinc/15/02/21/1050150221.db2.gz XKLOBVTXEFDQNM-UHFFFAOYSA-N 0 2 315.332 4.225 20 5 DIBDLN O=[N+]([O-])c1cc(F)ccc1Nc1cc(-c2cccc(F)c2)no1 ZINC001210953278 1050431162 /nfs/dbraw/zinc/43/11/62/1050431162.db2.gz ZQMHTBKZMNYNLR-UHFFFAOYSA-N 0 2 317.251 4.272 20 5 DIBDLN CC[C@@H](C)c1cccc(NC(=O)c2ccc([N+](=O)[O-])cc2O)c1 ZINC001148024625 1050914302 /nfs/dbraw/zinc/91/43/02/1050914302.db2.gz YRKQCXKQZXLVFT-LLVKDONJSA-N 0 2 314.341 4.066 20 5 DIBDLN O=[N+]([O-])c1c(O)cccc1OC1CC(c2ccccc2Cl)C1 ZINC001225619958 1052809335 /nfs/dbraw/zinc/80/93/35/1052809335.db2.gz LKBBMRBLRHJZFS-UHFFFAOYSA-N 0 2 319.744 4.279 20 5 DIBDLN CC(C)n1c2cc(F)ccc2nc1-c1cc(O)ccc1[N+](=O)[O-] ZINC001250854880 1061096010 /nfs/dbraw/zinc/09/60/10/1061096010.db2.gz ZMVICZYCKGZEOZ-UHFFFAOYSA-N 0 2 315.304 4.037 20 5 DIBDLN O=[N+]([O-])c1cc(Cl)cnc1Nc1ccn(C2CCCCC2)n1 ZINC000302829049 336371022 /nfs/dbraw/zinc/37/10/22/336371022.db2.gz OVHVWRFCUILOMN-UHFFFAOYSA-N 0 2 321.768 4.089 20 5 DIBDLN O=C([O-])c1cncc(Nc2ccc3[nH+]c4ccccc4cc3c2)c1 ZINC001175842895 1048463062 /nfs/dbraw/zinc/46/30/62/1048463062.db2.gz SZLOFBNNRCSKOK-UHFFFAOYSA-N 0 2 315.332 4.225 20 5 DIBDLN COc1ccc(-c2cc(Nc3ccccc3[N+](=O)[O-])on2)cc1 ZINC001206140418 1049665810 /nfs/dbraw/zinc/66/58/10/1049665810.db2.gz SWKOHADTSOPHTO-UHFFFAOYSA-N 0 2 311.297 4.002 20 5 DIBDLN O=[N+]([O-])c1cc(Nc2cc(Cl)cc(Cl)c2O)ccc1O ZINC001210401737 1050232888 /nfs/dbraw/zinc/23/28/88/1050232888.db2.gz YOAZESQADUGFMT-UHFFFAOYSA-N 0 2 315.112 4.056 20 5 DIBDLN O=[N+]([O-])c1ccc(O)cc1/C=C(\Cl)c1nc2ccccc2o1 ZINC000772798749 1051148017 /nfs/dbraw/zinc/14/80/17/1051148017.db2.gz XVISAFOJIHLEQO-FLIBITNWSA-N 0 2 316.700 4.179 20 5 DIBDLN C/C(=C/c1ccc([N+](=O)[O-])c(O)c1)c1ccc2ccccc2n1 ZINC001321218034 1053401249 /nfs/dbraw/zinc/40/12/49/1053401249.db2.gz QBXKPURCLYZJGZ-BENRWUELSA-N 0 2 306.321 4.409 20 5 DIBDLN CCCCCN(CCCCC)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC001441604635 1054395090 /nfs/dbraw/zinc/39/50/90/1054395090.db2.gz LISXMCSFTXHSNE-UHFFFAOYSA-N 0 2 322.405 4.123 20 5 DIBDLN Oc1c(F)cc(F)cc1-c1ncnc2cc3ccccc3cc21 ZINC001243502422 1057697217 /nfs/dbraw/zinc/69/72/17/1057697217.db2.gz WCNGQVYGXCVLJW-UHFFFAOYSA-N 0 2 308.287 4.434 20 5 DIBDLN CCCCC[C@](C)(CC)C(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC001138013098 1046056217 /nfs/dbraw/zinc/05/62/17/1046056217.db2.gz FWNYZSURVRMLHC-INIZCTEOSA-N 0 2 308.378 4.236 20 5 DIBDLN O=S(=O)(Nc1ccc2cc3ccccc3cc2c1)c1ccoc1 ZINC001188615231 1048528003 /nfs/dbraw/zinc/52/80/03/1048528003.db2.gz KZGKOGUSGPWRKD-UHFFFAOYSA-N 0 2 323.373 4.387 20 5 DIBDLN COc1ccc([C@H](Oc2cccc(O)c2[N+](=O)[O-])C(C)C)cc1 ZINC001225619537 1052808960 /nfs/dbraw/zinc/80/89/60/1052808960.db2.gz CDDFPLSZCYZSBK-QGZVFWFLSA-N 0 2 317.341 4.085 20 5 DIBDLN O=[N+]([O-])c1c(O)cccc1O[C@H]1CCc2ccc(Cl)cc21 ZINC001225619940 1052809227 /nfs/dbraw/zinc/80/92/27/1052809227.db2.gz KUCXUANIDOJYMV-ZDUSSCGKSA-N 0 2 305.717 4.020 20 5 DIBDLN O=[N+]([O-])c1c(O)cccc1O[C@H]1Cc2cccc3cccc1c23 ZINC001225623805 1052809806 /nfs/dbraw/zinc/80/98/06/1052809806.db2.gz SVZLMBHCECODLU-INIZCTEOSA-N 0 2 307.305 4.130 20 5 DIBDLN CC[C@@H](C)CON=c1ccc([N+](=O)[O-])c(-c2ccc(F)cc2)[nH]1 ZINC001612432784 1056287218 /nfs/dbraw/zinc/28/72/18/1056287218.db2.gz RQUCDURIZQLSET-LLVKDONJSA-N 0 2 319.336 4.186 20 5 DIBDLN Cc1ccc(Cl)cc1[C@H](C)Oc1cccc(O)c1[N+](=O)[O-] ZINC001225619948 1052809325 /nfs/dbraw/zinc/80/93/25/1052809325.db2.gz KYZXTEMURSCVAK-JTQLQIEISA-N 0 2 307.733 4.402 20 5 DIBDLN CC[C@H](Oc1cccc(O)c1[N+](=O)[O-])c1cccc(F)c1C ZINC001225620795 1052809715 /nfs/dbraw/zinc/80/97/15/1052809715.db2.gz VSUVDADWFKVSGI-AWEZNQCLSA-N 0 2 305.305 4.278 20 5 DIBDLN O=[N+]([O-])c1ccc(O)c(-c2nc3cc(Cl)c(Cl)cc3[nH]2)c1 ZINC001251045560 1061199859 /nfs/dbraw/zinc/19/98/59/1061199859.db2.gz LKWPAKPQJBVCCY-UHFFFAOYSA-N 0 2 324.123 4.151 20 5 DIBDLN CCCC[C@@H](C)N(CCCC)C(=O)c1ccc([N+](=O)[O-])cc1O ZINC001298342148 1065004802 /nfs/dbraw/zinc/00/48/02/1065004802.db2.gz WDKOZSKQUASFJS-CYBMUJFWSA-N 0 2 322.405 4.121 20 5 DIBDLN CCc1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000005477300 181248143 /nfs/dbraw/zinc/24/81/43/181248143.db2.gz LPLNCMWQBYXMSO-UHFFFAOYSA-N 0 2 304.733 4.063 20 5 DIBDLN CC(C)n1c2cc(F)ccc2nc1-c1ccc(O)c([N+](=O)[O-])c1 ZINC000436735784 338284777 /nfs/dbraw/zinc/28/47/77/338284777.db2.gz 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ZINC000303040733 340297609 /nfs/dbraw/zinc/29/76/09/340297609.db2.gz PTEGVJDCCQGHCV-ZZXKWVIFSA-N 0 2 306.321 4.327 20 5 DIBDLN Cc1ccc(Cl)cc1[C@@H](C)Oc1cccc(O)c1[N+](=O)[O-] ZINC001225619949 1052808618 /nfs/dbraw/zinc/80/86/18/1052808618.db2.gz KYZXTEMURSCVAK-SNVBAGLBSA-N 0 2 307.733 4.402 20 5 DIBDLN CCCCC[C@H](C(=O)Nc1cc([N+](=O)[O-])ccc1O)C(C)C ZINC001567230248 1055796448 /nfs/dbraw/zinc/79/64/48/1055796448.db2.gz XZEOEDUTWWOHLR-ZDUSSCGKSA-N 0 2 308.378 4.091 20 5 DIBDLN O=[N+]([O-])c1ccc(/C=C(/Cl)c2nc3ccccc3o2)cc1O ZINC000255053152 1036182765 /nfs/dbraw/zinc/18/27/65/1036182765.db2.gz KCBVGKYFIVSYFT-JXMROGBWSA-N 0 2 316.700 4.179 20 5 DIBDLN O=[N+]([O-])c1ccccc1Nc1cc(CCc2ccccc2)no1 ZINC001206140094 1049665118 /nfs/dbraw/zinc/66/51/18/1049665118.db2.gz JKQKXVSJBVVFOO-UHFFFAOYSA-N 0 2 309.325 4.112 20 5 DIBDLN C[C@@H]1C[C@@H](CC(=O)Nc2cc([N+](=O)[O-])ccc2O)CC(C)(C)C1 ZINC001447270555 1054557893 /nfs/dbraw/zinc/55/78/93/1054557893.db2.gz SFCYZJIORNYHRM-NEPJUHHUSA-N 0 2 320.389 4.091 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