smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)N2CC[N@@H+](C)[C@@H](C)[C@@H]2C)c1 ZINC000906910674 592400311 /nfs/dbraw/zinc/40/03/11/592400311.db2.gz ABLLGYAAYMFJSC-QWRGUYRKSA-N -2 2 342.417 1.112 20 0 EDADLL Cc1sc(C(=O)[O-])cc1S(=O)(=O)Nc1csnc1C(=O)[O-] ZINC000833033609 594792861 /nfs/dbraw/zinc/79/28/61/594792861.db2.gz HAPDWWMAIXPYEF-UHFFFAOYSA-N -2 2 348.383 1.710 20 0 EDADLL O=C([O-])c1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2O)cs1 ZINC000343862588 444634298 /nfs/dbraw/zinc/63/42/98/444634298.db2.gz ODAMDPQTTXHVLL-UHFFFAOYSA-N -2 2 343.338 1.651 20 0 EDADLL O=C([O-])c1nscc1S(=O)(=O)Nc1ccc(F)cc1C(=O)[O-] ZINC000833299215 594822681 /nfs/dbraw/zinc/82/26/81/594822681.db2.gz OHTDQISSWHINPP-UHFFFAOYSA-N -2 2 346.317 1.479 20 0 EDADLL O=C([O-])Cc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])cs2)cc1 ZINC000013300384 441157258 /nfs/dbraw/zinc/15/72/58/441157258.db2.gz MTMCTAYIFKAASD-UHFFFAOYSA-N -2 2 341.366 1.874 20 0 EDADLL O=c1[nH]nc(C2CC[NH+](Cc3cc(=O)oc4cc(O)ccc34)CC2)[nH]1 ZINC000377491024 447160700 /nfs/dbraw/zinc/16/07/00/447160700.db2.gz GVAUVKVCLSHYPC-UHFFFAOYSA-N -2 2 342.355 1.702 20 0 EDADLL CCn1cc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cn1 ZINC000548524869 306130603 /nfs/dbraw/zinc/13/06/03/306130603.db2.gz GFRYZEMYPXSODC-UHFFFAOYSA-N -2 2 339.329 1.100 20 0 EDADLL Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(-c2nn[nH]n2)cn1 ZINC000822241260 594017083 /nfs/dbraw/zinc/01/70/83/594017083.db2.gz PTJSGVMFMUJBFG-UHFFFAOYSA-N -2 2 334.336 1.510 20 0 EDADLL CC(=O)c1ccc(NS(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)nc1 ZINC000824024610 593910875 /nfs/dbraw/zinc/91/08/75/593910875.db2.gz MFWCPTNLUKORRL-UHFFFAOYSA-N -2 2 344.356 1.265 20 0 EDADLL Cc1cccc(NS(=O)(=O)c2csnc2C(=O)[O-])c1C(=O)[O-] ZINC000832972481 594788158 /nfs/dbraw/zinc/78/81/58/594788158.db2.gz CBMKHUYDYKZHIV-UHFFFAOYSA-N -2 2 342.354 1.649 20 0 EDADLL O=S(=O)(Nc1ccc(-c2nn[nH]n2)cn1)c1ccc(Cl)nc1 ZINC000823583175 594219133 /nfs/dbraw/zinc/21/91/33/594219133.db2.gz KDNFJOZUAXFCCR-UHFFFAOYSA-N -2 2 337.752 1.111 20 0 EDADLL O=C([O-])c1csc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000355122590 150125855 /nfs/dbraw/zinc/12/58/55/150125855.db2.gz ZIKPFJJUDMFMIW-UHFFFAOYSA-N -2 2 327.339 1.945 20 0 EDADLL O=C([O-])c1ccc(NS(=O)(=O)c2cccs2)cc1C(=O)[O-] ZINC000548196715 449003937 /nfs/dbraw/zinc/00/39/37/449003937.db2.gz KNIBEADERCBLBA-UHFFFAOYSA-N -2 2 327.339 1.945 20 0 EDADLL Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2F)c(C(=O)[O-])[nH]1 ZINC000832898471 594783840 /nfs/dbraw/zinc/78/38/40/594783840.db2.gz LRPSKSHZNLMVQZ-UHFFFAOYSA-N -2 2 342.304 1.659 20 0 EDADLL O=C([O-])c1nscc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1O ZINC000833321541 594826819 /nfs/dbraw/zinc/82/68/19/594826819.db2.gz GCGWNPNUKWVFFK-UHFFFAOYSA-N -2 2 344.326 1.046 20 0 EDADLL O=C(c1cc2ccccc2cc1O)N1CCO[C@@H](c2nn[nH]n2)C1 ZINC000377600053 447234134 /nfs/dbraw/zinc/23/41/34/447234134.db2.gz LQDHWJNXPLHDKS-CQSZACIVSA-N -2 2 325.328 1.272 20 0 EDADLL O=C([O-])NC1C[C@H]2CCC[C@@H](C1)[N@@H+]2Cc1cc(=O)n2[nH]ccc2n1 ZINC000832239687 594737382 /nfs/dbraw/zinc/73/73/82/594737382.db2.gz OEWZQJWRKJENLS-VGPLMAKISA-N -2 2 331.376 1.176 20 0 EDADLL CC(C)(C)c1nc(NS(=O)(=O)c2ccc(-c3nn[nH]n3)cc2)no1 ZINC000824141502 593937326 /nfs/dbraw/zinc/93/73/26/593937326.db2.gz ITIWANBHFWZSFN-UHFFFAOYSA-N -2 2 349.376 1.348 20 0 EDADLL O=C([O-])c1ccc(O)c(S(=O)(=O)Nc2ccccc2C(=O)[O-])c1 ZINC000437003117 305171791 /nfs/dbraw/zinc/17/17/91/305171791.db2.gz ONOWLMVDOMGJRX-UHFFFAOYSA-N -2 2 337.309 1.589 20 0 EDADLL O=C(Cc1ccc(O)cc1Cl)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000329056014 444460189 /nfs/dbraw/zinc/46/01/89/444460189.db2.gz IELFUWZNNASMBP-SNVBAGLBSA-N -2 2 336.779 1.818 20 0 EDADLL O=C([O-])Cc1ccccc1NS(=O)(=O)c1cc(C(=O)[O-])cs1 ZINC000819626293 593761684 /nfs/dbraw/zinc/76/16/84/593761684.db2.gz PSTGINYFQHLAAJ-UHFFFAOYSA-N -2 2 341.366 1.874 20 0 EDADLL CC(C)Oc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1-c1nn[nH]n1 ZINC000820177792 593797181 /nfs/dbraw/zinc/79/71/81/593797181.db2.gz ARUVCQZXTAXCRF-UHFFFAOYSA-N -2 2 349.376 1.178 20 0 EDADLL O=C([O-])[C@@H](C[NH+]1CCCCC1)NS(=O)(=O)c1c(F)cccc1F ZINC000275046769 273098950 /nfs/dbraw/zinc/09/89/50/273098950.db2.gz WJBSROSEWOXERV-GFCCVEGCSA-N -2 2 348.371 1.182 20 0 EDADLL Cc1c(C(=O)[O-])csc1NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000833741790 594919792 /nfs/dbraw/zinc/91/97/92/594919792.db2.gz WXOCTFJOZMOGKO-UHFFFAOYSA-N -2 2 344.370 1.592 20 0 EDADLL CC[C@H]1C[N@@H+](C)CCCN1C(=O)c1cc(C)c2c(=O)[nH]c(=O)nc-2[nH]1 ZINC000614330490 449562002 /nfs/dbraw/zinc/56/20/02/449562002.db2.gz LMQZFLPOYCOWNI-NSHDSACASA-N -2 2 345.403 1.301 20 0 EDADLL COc1ccc2c(c1)[nH]cc(C(=O)N1CCC[C@@H]1CC(=O)[O-])c2=O ZINC000832486902 594753834 /nfs/dbraw/zinc/75/38/34/594753834.db2.gz CSNAPPJUHHUBSY-SNVBAGLBSA-N -2 2 330.340 1.616 20 0 EDADLL O=C([O-])c1cc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2O)cs1 ZINC000436993775 305171508 /nfs/dbraw/zinc/17/15/08/305171508.db2.gz HGLKQJRESUOVLJ-UHFFFAOYSA-N -2 2 343.338 1.651 20 0 EDADLL O=C([O-])c1cccc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)c1 ZINC000360525238 304264119 /nfs/dbraw/zinc/26/41/19/304264119.db2.gz NKOBQGUWIMWKIP-UHFFFAOYSA-N -2 2 337.309 1.589 20 0 EDADLL COc1cccnc1NS(=O)(=O)c1cc(-c2nn[nH]n2)ccc1C ZINC000737155973 579052644 /nfs/dbraw/zinc/05/26/44/579052644.db2.gz PWEPREISKCEZRY-UHFFFAOYSA-N -2 2 346.372 1.380 20 0 EDADLL COc1ccc2c(c1)[nH]cc(C(=O)N1C[C@H](C)[C@H](C(=O)[O-])C1)c2=O ZINC000832487016 594753743 /nfs/dbraw/zinc/75/37/43/594753743.db2.gz KIUQVFUYPRYNOH-TVQRCGJNSA-N -2 2 330.340 1.329 20 0 EDADLL O=C([O-])c1csc(NS(=O)(=O)c2cccc(C(=O)[O-])c2)c1 ZINC000833334443 594829237 /nfs/dbraw/zinc/82/92/37/594829237.db2.gz NZYGDEKWVIZPJN-UHFFFAOYSA-N -2 2 327.339 1.945 20 0 EDADLL O=C([O-])c1nscc1S(=O)(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000833321526 594826667 /nfs/dbraw/zinc/82/66/67/594826667.db2.gz FMXCWADYNCRVAH-UHFFFAOYSA-N -2 2 344.326 1.046 20 0 EDADLL O=C([O-])c1nscc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1 ZINC000833321743 594826801 /nfs/dbraw/zinc/82/68/01/594826801.db2.gz LLOHFFZPPXLNIG-UHFFFAOYSA-N -2 2 328.327 1.340 20 0 EDADLL Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccsc1C(=O)[O-] ZINC000738966394 601120320 /nfs/dbraw/zinc/12/03/20/601120320.db2.gz SSUVNHDUMIGWMC-UHFFFAOYSA-N -2 2 331.327 1.847 20 0 EDADLL O=C([O-])Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)s1 ZINC000833266700 594816356 /nfs/dbraw/zinc/81/63/56/594816356.db2.gz CHXHEBYQZGCWRB-UHFFFAOYSA-N -2 2 341.366 1.874 20 0 EDADLL Cc1cc(NS(=O)(=O)c2csnc2C(=O)[O-])ccc1C(=O)[O-] ZINC000832899685 594783825 /nfs/dbraw/zinc/78/38/25/594783825.db2.gz QSMCGBICSBPJMZ-UHFFFAOYSA-N -2 2 342.354 1.649 20 0 EDADLL Cc1cc(S(=O)(=O)Nc2csnc2C(=O)[O-])sc1C(=O)[O-] ZINC000832904293 594784243 /nfs/dbraw/zinc/78/42/43/594784243.db2.gz FFVSGHDTFHXEFK-UHFFFAOYSA-N -2 2 348.383 1.710 20 0 EDADLL O=C([O-])Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])cs2)cc1 ZINC000833267002 594816552 /nfs/dbraw/zinc/81/65/52/594816552.db2.gz JHRGMTNNEJMOQW-UHFFFAOYSA-N -2 2 341.366 1.874 20 0 EDADLL Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000547546141 306103749 /nfs/dbraw/zinc/10/37/49/306103749.db2.gz SPRFDNOYKORTAB-UHFFFAOYSA-N -2 2 340.313 1.489 20 0 EDADLL O=S(=O)(Nc1cccc(-c2nn[nH]n2)c1)c1cccc(F)c1F ZINC000152777700 442243337 /nfs/dbraw/zinc/24/33/37/442243337.db2.gz RLBZSZRVOSJFBV-UHFFFAOYSA-N -2 2 337.311 1.946 20 0 EDADLL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1csnc1C(=O)[O-] ZINC000832917871 594785168 /nfs/dbraw/zinc/78/51/68/594785168.db2.gz CFXFOIPUNRDFIR-UHFFFAOYSA-N -2 2 342.354 1.649 20 0 EDADLL CCOC(=O)c1ccc(NS(=O)(=O)C[C@H]2CCCO2)c(O)c1 ZINC000265559085 442823335 /nfs/dbraw/zinc/82/33/35/442823335.db2.gz XUMSUJXWXLSLFI-LLVKDONJSA-N -2 2 329.374 1.490 20 0 EDADLL Cn1cc(NS(=O)(=O)c2ccc(C(=O)[O-])cc2F)cc1C(=O)[O-] ZINC000833052583 594794385 /nfs/dbraw/zinc/79/43/85/594794385.db2.gz BNLMSFVSBFSBHR-UHFFFAOYSA-N -2 2 342.304 1.361 20 0 EDADLL Cc1oncc1NS(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000350304203 445809536 /nfs/dbraw/zinc/80/95/36/445809536.db2.gz YHKAKYMFQBMPKH-UHFFFAOYSA-N -2 2 326.286 1.180 20 0 EDADLL O=S(=O)(C=Cc1ccc(Br)cc1)Nc1nnc[nH]1 ZINC000105564512 595365418 /nfs/dbraw/zinc/36/54/18/595365418.db2.gz YURUVSDLKXFQJR-AATRIKPKSA-N -2 2 329.179 1.980 20 0 EDADLL Cc1cc(NS(=O)(=O)c2cc(C(=O)[O-])oc2C)c(C(=O)[O-])[nH]1 ZINC000832898933 594783884 /nfs/dbraw/zinc/78/38/84/594783884.db2.gz ZSOSQQRTEGVIDS-UHFFFAOYSA-N -2 2 328.302 1.422 20 0 EDADLL O=C([O-])c1nscc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1F ZINC000833324166 594827060 /nfs/dbraw/zinc/82/70/60/594827060.db2.gz JJUZBFWMNKQPKB-UHFFFAOYSA-N -2 2 346.317 1.479 20 0 EDADLL CC(C)n1nc(-c2ccco2)cc1NC(=O)c1nc(=O)[nH]c(O)c1N ZINC000447857955 305287440 /nfs/dbraw/zinc/28/74/40/305287440.db2.gz GNDQBTPLCVJRPO-UHFFFAOYSA-N -2 2 344.331 1.760 20 0 EDADLL CCc1cc(=O)[nH]c(C[N@H+](C)Cc2ccc(OCC(=O)[O-])cc2)n1 ZINC000564739206 321144756 /nfs/dbraw/zinc/14/47/56/321144756.db2.gz WQERGRKMECQTDS-UHFFFAOYSA-N -2 2 331.372 1.840 20 0 EDADLL CS(=O)(=O)c1ccccc1S(=O)(=O)Nc1cc(O)cc(F)c1 ZINC000448076255 305291726 /nfs/dbraw/zinc/29/17/26/305291726.db2.gz FGQBSOGBNOQYON-UHFFFAOYSA-N -2 2 345.373 1.736 20 0 EDADLL Cc1cc(C(=O)[O-])ccc1S(=O)(=O)Nc1csnc1C(=O)[O-] ZINC000832867942 594782139 /nfs/dbraw/zinc/78/21/39/594782139.db2.gz GWUCCCWEWSUMJE-UHFFFAOYSA-N -2 2 342.354 1.649 20 0 EDADLL Cn1ncc2c1nc(C[N@H+]1CCC3(C1)CCN(C(=O)[O-])CC3)[nH]c2=O ZINC000833960818 594975639 /nfs/dbraw/zinc/97/56/39/594975639.db2.gz FEQAZXBNXLIGJG-UHFFFAOYSA-N -2 2 346.391 1.035 20 0 EDADLL CC1(C)CN(Cc2ncccc2O)CC[N@H+]1Cc1ncccc1O ZINC000576954373 448180113 /nfs/dbraw/zinc/18/01/13/448180113.db2.gz OICABCVZYTWSSB-UHFFFAOYSA-N -2 2 328.416 1.984 20 0 EDADLL Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)N2CC[N@@H+](C)[C@H](C)[C@@H]2C)c1 ZINC000906910673 592400239 /nfs/dbraw/zinc/40/02/39/592400239.db2.gz ABLLGYAAYMFJSC-MNOVXSKESA-N -2 2 342.417 1.112 20 0 EDADLL Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1O ZINC000343852513 444629098 /nfs/dbraw/zinc/62/90/98/444629098.db2.gz GTLCXVSZADGACP-UHFFFAOYSA-N -2 2 341.297 1.491 20 0 EDADLL CCn1cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C(=O)[O-])c2)cn1 ZINC000340325185 142342320 /nfs/dbraw/zinc/34/23/20/142342320.db2.gz OMSHLMDNNOIWAN-UHFFFAOYSA-N -2 2 339.329 1.100 20 0 EDADLL Cc1ncc(S(=O)(=O)Nc2ccc(C(=O)[O-])c(C(=O)[O-])c2)s1 ZINC000548527195 306130531 /nfs/dbraw/zinc/13/05/31/306130531.db2.gz QYBTVVKGCPFCOD-UHFFFAOYSA-N -2 2 342.354 1.649 20 0 EDADLL Cc1[nH+]ccn1CCCC(=O)Nc1cc(-c2nn[nH]n2)ccc1O ZINC000822477334 594054420 /nfs/dbraw/zinc/05/44/20/594054420.db2.gz LAAOMPZWCDRQOC-UHFFFAOYSA-N -2 2 327.348 1.496 20 0 EDADLL O=C([O-])c1csc(S(=O)(=O)Nc2csnc2C(=O)[O-])c1 ZINC000833344650 594831118 /nfs/dbraw/zinc/83/11/18/594831118.db2.gz YDXPUOZDUGCBOG-UHFFFAOYSA-N -2 2 334.356 1.402 20 0 EDADLL Cc1nc2ccc(NS(=O)(=O)c3cc(C(=O)[O-])ccc3O)cn2n1 ZINC000439242884 305195538 /nfs/dbraw/zinc/19/55/38/305195538.db2.gz CUFINOLZOBLGSC-UHFFFAOYSA-N -3 2 348.340 1.242 20 0 EDADLL COC(=O)c1ccc(C)c(NS(=O)(=O)C[C@@H](OC)C(C)C)c1O ZINC000592352839 448801507 /nfs/dbraw/zinc/80/15/07/448801507.db2.gz DTEKVUFHSFGKLU-GFCCVEGCSA-N -2 2 345.417 1.900 20 0 EDADLL CC(=O)c1ccc(O)c(NC(=O)Cc2noc(C)c2-c2nn[nH]n2)c1 ZINC000824024588 593911056 /nfs/dbraw/zinc/91/10/56/593911056.db2.gz KUVFTYGYUDKGIR-UHFFFAOYSA-N -2 2 342.315 1.253 20 0 EDADLL COc1ccc2c(c1)[nH]cc(C(=O)N1C[C@H](C)[C@@H](C(=O)[O-])C1)c2=O ZINC000832487017 594753790 /nfs/dbraw/zinc/75/37/90/594753790.db2.gz KIUQVFUYPRYNOH-ZANVPECISA-N -2 2 330.340 1.329 20 0 EDADLL Cc1nc(C)c(S(=O)(=O)Nc2ccc(-c3nn[nH]n3)cc2)s1 ZINC000365878089 446384474 /nfs/dbraw/zinc/38/44/74/446384474.db2.gz FEYOJNAQEZIEAV-UHFFFAOYSA-N -2 2 336.402 1.741 20 0 EDADLL Cc1ccc(NS(=O)(=O)c2ccc(-c3nn[nH]n3)cc2F)c(C)n1 ZINC000822259102 594019320 /nfs/dbraw/zinc/01/93/20/594019320.db2.gz MMFWJMHDJPNRET-UHFFFAOYSA-N -2 2 348.363 1.818 20 0 EDADLL O=C1NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3O)ccc21 ZINC000360613610 152123110 /nfs/dbraw/zinc/12/31/10/152123110.db2.gz PBDCZABMNYJQHO-UHFFFAOYSA-N -2 2 336.300 1.216 20 0 EDADLL O=C(c1cc2ccccc2cc1O)N1CCO[C@H](c2nn[nH]n2)C1 ZINC000377600052 447233920 /nfs/dbraw/zinc/23/39/20/447233920.db2.gz LQDHWJNXPLHDKS-AWEZNQCLSA-N -2 2 325.328 1.272 20 0 EDADLL O=C([O-])c1nscc1NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000833306398 594824187 /nfs/dbraw/zinc/82/41/87/594824187.db2.gz QKAYKKFTFIEZRI-UHFFFAOYSA-N -2 2 346.317 1.479 20 0 EDADLL Cc1ccc(F)c(S(=O)(=O)Nc2cc(-c3nn[nH]n3)ccc2O)c1 ZINC000822241253 594017326 /nfs/dbraw/zinc/01/73/26/594017326.db2.gz PPIBGUCUQRKNAO-UHFFFAOYSA-N -2 2 349.347 1.821 20 0 EDADLL Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)N2C[C@@H](C)[N@H+](C)[C@@H](C)C2)c1 ZINC000906998605 592468813 /nfs/dbraw/zinc/46/88/13/592468813.db2.gz WNCMELPRTBLSQL-PHIMTYICSA-N -2 2 342.417 1.112 20 0 EDADLL O=C(c1ccc2ccccc2c1O)N1CCSC[C@@H]1c1nn[nH]n1 ZINC000907478563 592661440 /nfs/dbraw/zinc/66/14/40/592661440.db2.gz WBJXEJLXWFUDJZ-CYBMUJFWSA-N -2 2 341.396 1.989 20 0 EDADLL O=C([O-])c1csc(S(=O)(=O)Nc2cccc(C(=O)[O-])c2O)c1 ZINC000436823013 305168036 /nfs/dbraw/zinc/16/80/36/305168036.db2.gz RYJWEQTXJVKXFJ-UHFFFAOYSA-N -2 2 343.338 1.651 20 0 EDADLL CC(C)(C)c1nc(NS(=O)(=O)c2cccc(-c3nn[nH]n3)c2)no1 ZINC000824142846 593937722 /nfs/dbraw/zinc/93/77/22/593937722.db2.gz XWPKRUZPUXTZCC-UHFFFAOYSA-N -2 2 349.376 1.348 20 0 EDADLL O=S(=O)(Nc1ccc(-c2nn[nH]n2)cn1)c1ccccc1Cl ZINC000823583610 594219092 /nfs/dbraw/zinc/21/90/92/594219092.db2.gz VYBXXOMBZYKSFY-UHFFFAOYSA-N -2 2 336.764 1.716 20 0 EDADLL O=C([O-])Cc1cccc(NS(=O)(=O)c2ccc(C(=O)[O-])s2)c1 ZINC000833268217 594816564 /nfs/dbraw/zinc/81/65/64/594816564.db2.gz XNTXCJFCBFRRCK-UHFFFAOYSA-N -2 2 341.366 1.874 20 0 EDADLL O=C([O-])Cc1cccc(NS(=O)(=O)c2csnc2C(=O)[O-])c1 ZINC000833268173 594816600 /nfs/dbraw/zinc/81/66/00/594816600.db2.gz IEGYMLXOPCVMPS-UHFFFAOYSA-N -2 2 342.354 1.269 20 0 EDADLL Cc1n[nH]c(C)c1S(=O)(=O)Nc1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000319850606 318938305 /nfs/dbraw/zinc/93/83/05/318938305.db2.gz TUXIUWJJXOKTCR-UHFFFAOYSA-N -2 2 339.329 1.224 20 0 EDADLL CCc1oncc1NS(=O)(=O)c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000337793313 444410870 /nfs/dbraw/zinc/41/08/70/444410870.db2.gz CCDICWOZWZZJAF-UHFFFAOYSA-N -2 2 340.313 1.434 20 0 EDADLL Cc1ccc(NS(=O)(=O)c2ccc(-c3nn[nH]n3)nc2)cc1O ZINC000822259002 594019216 /nfs/dbraw/zinc/01/92/16/594019216.db2.gz IXYWAMXGCWPKTD-UHFFFAOYSA-N -2 2 332.345 1.077 20 0 EDADLL Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)N2CC[N@@H+](C)[C@@H](C)[C@H]2C)c1 ZINC000906910675 592400438 /nfs/dbraw/zinc/40/04/38/592400438.db2.gz ABLLGYAAYMFJSC-WDEREUQCSA-N -2 2 342.417 1.112 20 0 EDADLL Cc1cc(C(F)(F)F)c(-c2nn[nH]n2)c(SCc2nn[nH]n2)n1 ZINC000822191502 594005994 /nfs/dbraw/zinc/00/59/94/594005994.db2.gz JUGCEUOREBPUKX-UHFFFAOYSA-N -2 2 343.298 1.394 20 0 EDADLL O=S(=O)(C=Cc1cccc(Br)c1)Nc1nnc[nH]1 ZINC000105564508 595365273 /nfs/dbraw/zinc/36/52/73/595365273.db2.gz YQGSCVFAVDPWDE-SNAWJCMRSA-N -2 2 329.179 1.980 20 0 EDADLL Cc1cc(C(=O)[O-])c(O)c(S(=O)(=O)N2CC[N@@H+](C)[C@H](C)[C@H]2C)c1 ZINC000906910672 592400192 /nfs/dbraw/zinc/40/01/92/592400192.db2.gz ABLLGYAAYMFJSC-GHMZBOCLSA-N -2 2 342.417 1.112 20 0 EDADLL O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1cc2ccccc2o1 ZINC000547546873 306103736 /nfs/dbraw/zinc/10/37/36/306103736.db2.gz BZBCFVDHYJFKML-NSHDSACASA-N -2 2 335.341 1.130 20 0 EDADLL CCn1cncc1S(=O)(=O)Nc1ccc(C(=O)[O-])c(C(=O)[O-])c1 ZINC000548525916 306130481 /nfs/dbraw/zinc/13/04/81/306130481.db2.gz SNUBJVOQAGZFBE-UHFFFAOYSA-N -2 2 339.329 1.100 20 0 EDADLL O=C(Cc1ccc(O)cc1Cl)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000329056012 444460220 /nfs/dbraw/zinc/46/02/20/444460220.db2.gz IELFUWZNNASMBP-JTQLQIEISA-N -2 2 336.779 1.818 20 0 EDADLL CC[C@@H]1C[N@@H+](C)CCCN1S(=O)(=O)c1cc(C(=O)[O-])ccc1O ZINC000906964877 592439240 /nfs/dbraw/zinc/43/92/40/592439240.db2.gz ZMBPCSSRTMJLBW-GFCCVEGCSA-N -2 2 342.417 1.195 20 0 EDADLL O=C([O-])c1sccc1S(=O)(=O)Nc1ccc(C(=O)[O-])cc1O ZINC000003881294 593340817 /nfs/dbraw/zinc/34/08/17/593340817.db2.gz RDPXXOOKKRIKFN-UHFFFAOYSA-N -2 2 343.338 1.651 20 0 in-vivo EDADLL Cc1nc(C(=O)Nc2nnc(NS(C)(=O)=O)s2)c(C)s1 ZINC000269694677 443399690 /nfs/dbraw/zinc/39/96/90/443399690.db2.gz GQTGAUKKTBQDGV-UHFFFAOYSA-N -2 2 333.420 1.235 20 0 EDADLL COc1ccc2c(c1)[nH]cc(C(=O)N1CCC[C@H]1CC(=O)[O-])c2=O ZINC000832486901 594753768 /nfs/dbraw/zinc/75/37/68/594753768.db2.gz CSNAPPJUHHUBSY-JTQLQIEISA-N -2 2 330.340 1.616 20 0 EDADLL O=C([O-])[C@H](C[NH+]1CCCCC1)NS(=O)(=O)c1c(F)cccc1F ZINC000275046771 273098957 /nfs/dbraw/zinc/09/89/57/273098957.db2.gz WJBSROSEWOXERV-LBPRGKRZSA-N -2 2 348.371 1.182 20 0 EDADLL O=C([O-])c1ccc(O)c(S(=O)(=O)Nc2cccc3c2OCO3)c1 ZINC000436729244 305166654 /nfs/dbraw/zinc/16/66/54/305166654.db2.gz QXCNCYYEXUYOKP-UHFFFAOYSA-N -3 2 337.309 1.620 20 0 EDADLL CCOC(=O)c1ccc(NS(=O)(=O)C[C@@H]2CCCO2)c(O)c1 ZINC000265559089 442823785 /nfs/dbraw/zinc/82/37/85/442823785.db2.gz XUMSUJXWXLSLFI-NSHDSACASA-N -2 2 329.374 1.490 20 0 EDADLL O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1cc2ccccc2o1 ZINC000547546872 306103856 /nfs/dbraw/zinc/10/38/56/306103856.db2.gz BZBCFVDHYJFKML-LLVKDONJSA-N -2 2 335.341 1.130 20 0 EDADLL CC(C)n1nccc1NS(=O)(=O)c1ccc(-c2nn[nH]n2)cc1 ZINC000735964467 578943337 /nfs/dbraw/zinc/94/33/37/578943337.db2.gz ZSSTWQXZVCNWLO-UHFFFAOYSA-N -2 2 333.377 1.445 20 0 EDADLL O=C([O-])c1csc(NS(=O)(=O)c2cc(C(=O)[O-])ccc2O)c1 ZINC000833343959 594830812 /nfs/dbraw/zinc/83/08/12/594830812.db2.gz URIHLRGJQBGFMQ-UHFFFAOYSA-N -2 2 343.338 1.651 20 0 EDADLL O=C([O-])Nc1ccc(C(=O)N2CC[NH+]([C@H]3CCOC3)CC2)c(O)c1 ZINC000832829197 594779639 /nfs/dbraw/zinc/77/96/39/594779639.db2.gz PERRRXDTLNYWRV-LBPRGKRZSA-N -2 2 335.360 1.029 20 0 EDADLL Cc1ccc(C(=O)[O-])cc1NS(=O)(=O)c1csnc1C(=O)[O-] ZINC000832918572 594785146 /nfs/dbraw/zinc/78/51/46/594785146.db2.gz JZVJTXGFFSGIEP-UHFFFAOYSA-N -2 2 342.354 1.649 20 0 EDADLL O=S(=O)(Nc1cc(C2CC2)n[nH]1)c1ccc(-c2nn[nH]n2)cc1 ZINC000823583595 594219062 /nfs/dbraw/zinc/21/90/62/594219062.db2.gz VRMUQBNHOHOGPU-UHFFFAOYSA-N -2 2 331.361 1.268 20 0 EDADLL O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1ccc(Cl)cc1F ZINC000314359220 444300157 /nfs/dbraw/zinc/30/01/57/444300157.db2.gz PKBMSQKIRBZOFH-JTQLQIEISA-N -2 2 347.755 1.176 20 0 EDADLL Cc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1csnc1C(=O)[O-] ZINC000832866192 594782142 /nfs/dbraw/zinc/78/21/42/594782142.db2.gz IMNFVHFOKAAEPM-UHFFFAOYSA-N -2 2 342.354 1.649 20 0 EDADLL Cc1cc(C(=O)N[C@@H](c2ncon2)C(C)C)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000287169517 288171794 /nfs/dbraw/zinc/17/17/94/288171794.db2.gz SCPUZWLNXDNFLF-SNVBAGLBSA-N -2 2 344.331 1.255 20 0 EDADLL Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1cccc(C(=O)[O-])c1O ZINC000436819295 305167878 /nfs/dbraw/zinc/16/78/78/305167878.db2.gz DGBYRHBVMGTFMR-UHFFFAOYSA-N -2 2 341.297 1.491 20 0 EDADLL O=C([O-])c1csc(S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)c1 ZINC000015243164 441198574 /nfs/dbraw/zinc/19/85/74/441198574.db2.gz MSNQSIGISMWHAJ-UHFFFAOYSA-N -2 2 327.339 1.945 20 0 EDADLL