smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1nccc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000361982277 300149919 /nfs/dbraw/zinc/14/99/19/300149919.db2.gz DUTYIQPVBUHCRF-UHFFFAOYSA-N -2 0 326.290 0.827 20 5 ECBDRL Cn1cnc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C(=O)[O-])c1 ZINC000316113656 437184913 /nfs/dbraw/zinc/18/49/13/437184913.db2.gz MNCTYVCCLANUQF-UHFFFAOYSA-N -2 0 326.290 0.827 20 5 ECBDRL CCc1ccc(S(=O)(=O)N(CC(=O)[O-])CC(=O)[O-])cc1[N+](=O)[O-] ZINC000566312404 439039772 /nfs/dbraw/zinc/03/97/72/439039772.db2.gz NKOLCSJEYMUHHW-UHFFFAOYSA-N -2 0 346.317 0.317 20 5 ECBDRL COc1ccc(S(=O)(=O)[N-]C(=O)CCNC(=O)[O-])c([N+](=O)[O-])c1 ZINC000738062143 579601095 /nfs/dbraw/zinc/60/10/95/579601095.db2.gz NPWNSRBTGYUNHT-UHFFFAOYSA-N -2 0 347.305 0.066 20 5 ECBDRL O=C([O-])N1CC[C@H](S(=O)(=O)[N-]C(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000831747923 588447071 /nfs/dbraw/zinc/44/70/71/588447071.db2.gz OSGFRTXFNXNIBN-QMMMGPOBSA-N -2 0 343.317 0.407 20 5 ECBDRL CCn1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccn2)c([N+](=O)[O-])n1 ZINC000833683049 588558403 /nfs/dbraw/zinc/55/84/03/588558403.db2.gz HVZNFRSERHYBLJ-UHFFFAOYSA-N -2 0 341.305 0.705 20 5 ECBDRL O=C(c1cc([O-])cc([N+](=O)[O-])c1)N1CCC[C@@H](c2nc(=O)[n-][nH]2)C1 ZINC000298929787 265302811 /nfs/dbraw/zinc/30/28/11/265302811.db2.gz MTGTTXJVOBRUAG-MRVPVSSYSA-N -2 0 333.304 0.732 20 5 ECBDRL Cn1ncc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1C(=O)[O-] ZINC000537639773 302154167 /nfs/dbraw/zinc/15/41/67/302154167.db2.gz IFPAFEFYGPJRHG-UHFFFAOYSA-N -2 0 326.290 0.827 20 5 ECBDRL C[C@@](CNS(=O)(=O)c1cccc([N+](=O)[O-])c1)(CC(=O)[O-])C(=O)[O-] ZINC000547936370 302277713 /nfs/dbraw/zinc/27/77/13/302277713.db2.gz ZLEIKVPSYLHELP-LBPRGKRZSA-N -2 0 346.317 0.439 20 5 ECBDRL Cc1cc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc([N+](=O)[O-])c1C ZINC000322860106 437219318 /nfs/dbraw/zinc/21/93/18/437219318.db2.gz USXZQTWFIDTMMG-VIFPVBQESA-N -2 0 346.317 0.418 20 5 ECBDRL C[C@H](CCC[C@@H](C)C(=O)[O-])[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000600656162 439683489 /nfs/dbraw/zinc/68/34/89/439683489.db2.gz WBVLHUMHGXLGJM-RKDXNWHRSA-N -2 0 348.381 0.886 20 5 ECBDRL O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCSC[C@H]1c1nnn[n-]1 ZINC000787902847 578819873 /nfs/dbraw/zinc/81/98/73/578819873.db2.gz RLQHLVSVKZJLAE-VIFPVBQESA-N -2 0 336.333 0.744 20 5 ECBDRL O=C(Cn1[n-]cc2c(=O)ncnc1-2)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000770856711 579179586 /nfs/dbraw/zinc/17/95/86/579179586.db2.gz MDYALTJKOINUMS-UHFFFAOYSA-N -2 0 330.260 0.324 20 5 ECBDRL O=C([O-])CC[C@@H](NS(=O)(=O)c1csc([N+](=O)[O-])c1)C(=O)[O-] ZINC000776437368 579281503 /nfs/dbraw/zinc/28/15/03/579281503.db2.gz HZYOHWUHWKMBCA-ZCFIWIBFSA-N -2 0 338.319 0.253 20 5 ECBDRL CCN(CC(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F)C(=O)[O-] ZINC000827009073 588095357 /nfs/dbraw/zinc/09/53/57/588095357.db2.gz CIIDXEVTOKCMML-UHFFFAOYSA-N -2 0 349.296 0.539 20 5 ECBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C1CC1 ZINC000863952720 590047778 /nfs/dbraw/zinc/04/77/78/590047778.db2.gz DNYVREBNSUXVQF-NSHDSACASA-N -2 0 342.329 0.819 20 5 ECBDRL CC1(C)C[C@@]1(C(=O)[O-])C(=O)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000863964115 590051313 /nfs/dbraw/zinc/05/13/13/590051313.db2.gz FENDTJDEZFQGPQ-LBPRGKRZSA-N -2 0 343.317 0.296 20 5 ECBDRL CC(C)(C)[C@H](C(=O)[O-])C(=O)[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-] ZINC000863965248 590051487 /nfs/dbraw/zinc/05/14/87/590051487.db2.gz VTPAZZJCVAYAEM-QMMMGPOBSA-N -2 0 345.333 0.542 20 5 ECBDRL Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1C ZINC000266997383 201222046 /nfs/dbraw/zinc/22/20/46/201222046.db2.gz FNAJHBCFZOMVSB-VIFPVBQESA-N -2 0 346.317 0.418 20 5 ECBDRL CS(=O)(=O)[N-]c1nnc([N-]C(=O)c2ccc([N+](=O)[O-])s2)s1 ZINC000344189310 437743227 /nfs/dbraw/zinc/74/32/27/437743227.db2.gz PKYDIYHIMWQLFJ-UHFFFAOYSA-N -2 0 349.375 1.132 20 5 ECBDRL COc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c([O-])cc2C)nn1C ZINC000548477822 438729447 /nfs/dbraw/zinc/72/94/47/438729447.db2.gz WZUYAZJPULMIQE-UHFFFAOYSA-N -2 0 342.333 1.152 20 5 ECBDRL CC(C)[C@H](C(=O)[O-])[C@@H](C)[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000600659642 439685254 /nfs/dbraw/zinc/68/52/54/439685254.db2.gz QMYWXSPABBMLST-APPZFPTMSA-N -2 0 334.354 0.352 20 5 ECBDRL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC[C@H](CC(=O)[O-])C(=O)[O-] ZINC000548215549 322151140 /nfs/dbraw/zinc/15/11/40/322151140.db2.gz PTFUCFSKFRQXTE-QMMMGPOBSA-N -2 0 346.317 0.357 20 5 ECBDRL Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c([N+](=O)[O-])c1 ZINC000548249264 322152425 /nfs/dbraw/zinc/15/24/25/322152425.db2.gz PXJUTQMDIMGCHN-QMMMGPOBSA-N -2 0 346.317 0.500 20 5 ECBDRL Cc1cc(S(=O)(=O)[N-]C(=O)[C@@H]2C[C@H]2C(=O)[O-])cc([N+](=O)[O-])c1C ZINC000738478958 579633279 /nfs/dbraw/zinc/63/32/79/579633279.db2.gz FYNVOKGQZDHXHN-NXEZZACHSA-N -2 0 342.329 0.737 20 5 ECBDRL Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1ccn(CC(=O)[O-])n1 ZINC000738746307 579647316 /nfs/dbraw/zinc/64/73/16/579647316.db2.gz HTODPWRKZFRDIT-UHFFFAOYSA-N -2 0 340.317 0.985 20 5 ECBDRL O=C([O-])CCCS(=O)(=O)[N-]C(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000739690879 579703974 /nfs/dbraw/zinc/70/39/74/579703974.db2.gz CIBSSWGAWKFEGM-UHFFFAOYSA-N -2 0 330.318 0.448 20 5 ECBDRL O=C([O-])CSCC(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])cs1 ZINC000740486904 579749625 /nfs/dbraw/zinc/74/96/25/579749625.db2.gz QWGWFZLPJGQRKR-UHFFFAOYSA-N -2 0 340.360 0.279 20 5 ECBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)[C@H](C)CC(=O)[O-] ZINC000832905737 588510230 /nfs/dbraw/zinc/51/02/30/588510230.db2.gz RVSBFERLFUTFEO-MRVPVSSYSA-N -2 0 330.318 0.819 20 5 ECBDRL O=C([O-])[C@@H]1C[C@H]1C(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000833178539 588526090 /nfs/dbraw/zinc/52/60/90/588526090.db2.gz HAMCPPDPCZGPDN-RNFRBKRXSA-N -2 0 332.265 0.260 20 5 ECBDRL O=C([O-])c1cc(C(=O)NCCCc2n[nH]c(=O)[n-]2)cc([N+](=O)[O-])c1 ZINC000833298417 588534034 /nfs/dbraw/zinc/53/40/34/588534034.db2.gz UMLGJECBUYLAQX-UHFFFAOYSA-N -2 0 335.276 0.479 20 5 ECBDRL O=C([O-])N1CC(C(=O)[N-]S(=O)(=O)c2cc(F)cc([N+](=O)[O-])c2)C1 ZINC000834050717 588590962 /nfs/dbraw/zinc/59/09/62/588590962.db2.gz AYRTYOMFTBEOLG-UHFFFAOYSA-N -2 0 347.280 0.149 20 5 ECBDRL CC(C)[C@H](C(=O)[O-])C(=O)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000863958163 590049006 /nfs/dbraw/zinc/04/90/06/590049006.db2.gz NNGHUEFSNXVWNG-VIFPVBQESA-N -2 0 348.308 0.896 20 5 ECBDRL O=C([O-])C1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CCC1 ZINC000863957527 590049205 /nfs/dbraw/zinc/04/92/05/590049205.db2.gz BGCSNSWZBZXESD-UHFFFAOYSA-N -2 0 346.292 0.794 20 5 ECBDRL Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N[C@H](CC(=O)[O-])C(=O)[O-] ZINC000275200334 263565192 /nfs/dbraw/zinc/56/51/92/263565192.db2.gz GRHUOJDUWCCIGM-SSDOTTSWSA-N -2 0 332.290 0.109 20 5 ECBDRL Cc1cccc([N+](=O)[O-])c1S(=O)(=O)NC[C@H](CC(=O)[O-])C(=O)[O-] ZINC000275038312 436914126 /nfs/dbraw/zinc/91/41/26/436914126.db2.gz VBMJBYAIZZKSDY-QMMMGPOBSA-N -2 0 346.317 0.357 20 5 ECBDRL Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-][C@@H]2CCCC[C@@H]2C(=O)[O-])n1 ZINC000600657442 439684392 /nfs/dbraw/zinc/68/43/92/439684392.db2.gz KFSYCRJRJMKLKJ-JGVFFNPUSA-N -2 0 332.338 0.250 20 5 ECBDRL CC(C)[C@@H](C(=O)[O-])[C@@H](C)[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000600659665 439685477 /nfs/dbraw/zinc/68/54/77/439685477.db2.gz QMYWXSPABBMLST-VXNVDRBHSA-N -2 0 334.354 0.352 20 5 ECBDRL O=C([O-])NCCC(=O)[N-]S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000739937928 579723209 /nfs/dbraw/zinc/72/32/09/579723209.db2.gz ISESXLQCBQTGGQ-UHFFFAOYSA-N -2 0 331.306 0.199 20 5 ECBDRL Cc1cc(S(=O)(=O)[N-]C(=O)[C@@H](C)NC(=O)[O-])ccc1[N+](=O)[O-] ZINC000740091136 579729453 /nfs/dbraw/zinc/72/94/53/579729453.db2.gz KWZZSXWWYQOHCM-SSDOTTSWSA-N -2 0 331.306 0.364 20 5 ECBDRL O=C([O-])Cn1cnc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)n1 ZINC000833276619 588533363 /nfs/dbraw/zinc/53/33/63/588533363.db2.gz KNSOTXKWXFAEHV-UHFFFAOYSA-N -2 0 333.307 0.133 20 5 ECBDRL C[C@@H](NC(=O)[O-])C(=O)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000833894756 588577015 /nfs/dbraw/zinc/57/70/15/588577015.db2.gz GVCBKPCSIBWWKW-RXMQYKEDSA-N -2 0 335.269 0.195 20 5 ECBDRL O=C([O-])N1CC(C(=O)[N-]S(=O)(=O)c2cc([N+](=O)[O-])cs2)C1 ZINC000834050988 588591270 /nfs/dbraw/zinc/59/12/70/588591270.db2.gz NVRMMYWSXYICHW-UHFFFAOYSA-N -2 0 335.319 0.071 20 5 ECBDRL Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]C(=O)C1(C(=O)[O-])CCC1 ZINC000863959708 590049675 /nfs/dbraw/zinc/04/96/75/590049675.db2.gz OLDWUOBHPDZXOP-UHFFFAOYSA-N -2 0 342.329 0.963 20 5 ECBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000274885411 201272400 /nfs/dbraw/zinc/27/24/00/201272400.db2.gz DTYROBIVRYQSJT-QMMMGPOBSA-N -2 0 332.290 0.109 20 5 ECBDRL Cn1ncc([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1C(=O)[O-] ZINC000539193164 302167705 /nfs/dbraw/zinc/16/77/05/302167705.db2.gz HVRGOPYFEKVTDH-UHFFFAOYSA-N -2 0 326.290 0.827 20 5 ECBDRL Cn1cc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@H]2CCC[C@H]2C(=O)[O-])n1 ZINC000600654942 439683163 /nfs/dbraw/zinc/68/31/63/439683163.db2.gz FNVDAKVCLAJIEZ-HTQZYQBOSA-N -2 0 332.338 0.108 20 5 ECBDRL C[C@@H](CCC[C@H](C)C(=O)[O-])[N-]S(=O)(=O)c1nn(C)cc1[N+](=O)[O-] ZINC000600656160 439683416 /nfs/dbraw/zinc/68/34/16/439683416.db2.gz WBVLHUMHGXLGJM-IUCAKERBSA-N -2 0 348.381 0.886 20 5 ECBDRL Cc1cc(C(=O)[N-]S(=O)(=O)CCCC(=O)[O-])cc([N+](=O)[O-])c1 ZINC000738332888 579621357 /nfs/dbraw/zinc/62/13/57/579621357.db2.gz PPKFBAXESFRMCM-UHFFFAOYSA-N -2 0 330.318 0.828 20 5 ECBDRL O=C([O-])NC1(C(=O)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])CC1 ZINC000834155033 588885808 /nfs/dbraw/zinc/88/58/08/588885808.db2.gz YBPLQYDAEBXIIW-UHFFFAOYSA-N -2 0 347.280 0.339 20 5 ECBDRL Cn1nc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1C(=O)[O-] ZINC000821089014 587572805 /nfs/dbraw/zinc/57/28/05/587572805.db2.gz AQDJHMMSAWYUFS-UHFFFAOYSA-N -2 0 326.290 0.827 20 5 ECBDRL C[C@@H](CN(C)C(=O)[O-])C(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000824867606 587899996 /nfs/dbraw/zinc/89/99/96/587899996.db2.gz FEQFMXGHUCMHEP-QMMMGPOBSA-N -2 0 345.333 0.646 20 5 ECBDRL Cc1cc(S(=O)(=O)[N-]C(=O)[C@H](C)CC(=O)[O-])ccc1[N+](=O)[O-] ZINC000832902929 588509946 /nfs/dbraw/zinc/50/99/46/588509946.db2.gz JURYGNYGSSUYTD-MRVPVSSYSA-N -2 0 330.318 0.819 20 5 ECBDRL CC(C)[C@@H](C(=O)[O-])C(=O)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000863958162 590049057 /nfs/dbraw/zinc/04/90/57/590049057.db2.gz NNGHUEFSNXVWNG-SECBINFHSA-N -2 0 348.308 0.896 20 5 ECBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC000738478787 579633360 /nfs/dbraw/zinc/63/33/60/579633360.db2.gz MOJAIMTUKIMWHE-BDAKNGLRSA-N -2 0 328.302 0.429 20 5 ECBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)CCNC(=O)[O-] ZINC000738479455 579633496 /nfs/dbraw/zinc/63/34/96/579633496.db2.gz QIRIEUUSRGDNKX-UHFFFAOYSA-N -2 0 331.306 0.366 20 5 ECBDRL O=C([O-])[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)c1cc(F)cc([N+](=O)[O-])c1 ZINC000739546092 579693437 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FHZKVVHBXAFQFG-SNVBAGLBSA-N -2 0 330.318 0.757 20 5 ECBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)[C@H](C(=O)[O-])C1CC1 ZINC000863952719 590047863 /nfs/dbraw/zinc/04/78/63/590047863.db2.gz DNYVREBNSUXVQF-LLVKDONJSA-N -2 0 342.329 0.819 20 5 ECBDRL CC(C)(C)[C@@H](C(=O)[O-])C(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cn1 ZINC000863965375 590051569 /nfs/dbraw/zinc/05/15/69/590051569.db2.gz IAIAIRFSUJNLFO-SECBINFHSA-N -2 0 345.333 0.542 20 5 ECBDRL CC(=O)NCCN(C(=O)c1ccc([O-])c([N+](=O)[O-])c1)[C@@H](C)C(=O)[O-] ZINC000436845012 278108319 /nfs/dbraw/zinc/10/83/19/278108319.db2.gz QXHKLIWCEQOQEQ-QMMMGPOBSA-N -2 0 339.304 0.352 20 5 ECBDRL Cn1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc([N+](=O)[O-])c2)nn1 ZINC000359561671 299864722 /nfs/dbraw/zinc/86/47/22/299864722.db2.gz OKLUYWXRGNOSRP-UHFFFAOYSA-N -2 0 327.278 0.222 20 5 ECBDRL CC(=O)NCCN(Cc1cc([O-])ccc1[N+](=O)[O-])[C@H](C)C(=O)[O-] ZINC000593287733 439362911 /nfs/dbraw/zinc/36/29/11/439362911.db2.gz CEBMYROIPSSBPN-SECBINFHSA-N -2 0 325.321 0.712 20 5 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