smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2F)cn1 ZINC000758168562 579976068 /nfs/dbraw/zinc/97/60/68/579976068.db2.gz CGWRHEKIMHDLQA-UHFFFAOYSA-N -2 3 326.305 1.514 20 10 EDCDHL C[C@@H](CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-])CS(C)(=O)=O ZINC000827449025 594673059 /nfs/dbraw/zinc/67/30/59/594673059.db2.gz GQEPIWPBBYAREV-JTQLQIEISA-N -2 3 349.836 1.613 20 10 EDCDHL O=C([O-])NCC(=O)N[C@@H]1CCCN(Cc2cc(Cl)ccc2[O-])C1 ZINC000832397352 594747424 /nfs/dbraw/zinc/74/74/24/594747424.db2.gz SPLYMNPKEIUTLN-GFCCVEGCSA-N -2 3 341.795 1.394 20 10 EDCDHL Cc1ccc([O-])c(NC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])n1 ZINC000753466897 579880873 /nfs/dbraw/zinc/88/08/73/579880873.db2.gz WSVGOVCVRWYMGJ-UHFFFAOYSA-N -2 3 337.357 1.425 20 10 EDCDHL COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1c[nH]c(C(C)C)n1 ZINC000775287052 580387347 /nfs/dbraw/zinc/38/73/47/580387347.db2.gz ICNPWMMXBNJOFJ-UHFFFAOYSA-N -2 3 339.373 1.826 20 10 EDCDHL COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)N=S1(=O)CCCC1 ZINC000821190965 593986703 /nfs/dbraw/zinc/98/67/03/593986703.db2.gz IQOHKXDGTLHZEK-UHFFFAOYSA-N -2 3 348.402 1.097 20 10 EDCDHL O=S(=O)([N-]c1ccc([O-])cc1F)c1cnn([C@H]2CCOC2)c1 ZINC000758168616 579976102 /nfs/dbraw/zinc/97/61/02/579976102.db2.gz DQGLPJIFLWDYBI-VIFPVBQESA-N -2 3 327.337 1.490 20 10 EDCDHL O=c1nc(NCc2cc(Br)ccc2[O-])nc2[nH][n-]cc1-2 ZINC000804828765 590786841 /nfs/dbraw/zinc/78/68/41/590786841.db2.gz ZLSKCQILSRDCDP-UHFFFAOYSA-N -2 3 336.149 1.512 20 10 EDCDHL O=C([N-]CC1CCN(C(=O)c2cccc(O)c2[O-])CC1)C(F)(F)F ZINC000281632507 443964408 /nfs/dbraw/zinc/96/44/08/443964408.db2.gz GQYINOGDCVDFMU-UHFFFAOYSA-N -2 3 346.305 1.629 20 10 EDCDHL COCCn1cc(S(=O)(=O)[N-]c2ccc([O-])cc2C(C)=O)cn1 ZINC000766048254 580157459 /nfs/dbraw/zinc/15/74/59/580157459.db2.gz PVBFDIDHLIXXTQ-UHFFFAOYSA-N -2 3 339.373 1.239 20 10 EDCDHL Cc1cc(O)ccc1[N-]S(=O)(=O)c1cccc(C)c1-c1nnn[n-]1 ZINC000826272148 594406338 /nfs/dbraw/zinc/40/63/38/594406338.db2.gz WGWITJWCDYJIDX-UHFFFAOYSA-N -2 3 345.384 1.990 20 10 EDCDHL Cc1cc(O)ccc1[N-]S(=O)(=O)c1cccc(C)c1-c1nn[n-]n1 ZINC000826272148 594406339 /nfs/dbraw/zinc/40/63/39/594406339.db2.gz WGWITJWCDYJIDX-UHFFFAOYSA-N -2 3 345.384 1.990 20 10 EDCDHL CC(C)OC[C@@H](O)CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000827027018 594626549 /nfs/dbraw/zinc/62/65/49/594626549.db2.gz CKJZMNUIOGXIFJ-ZDUSSCGKSA-N -2 3 331.796 1.718 20 10 EDCDHL COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]c1ccc([O-])cc1F ZINC000758169398 579976061 /nfs/dbraw/zinc/97/60/61/579976061.db2.gz RSWAKEAVAQPJHD-UHFFFAOYSA-N -2 3 329.309 1.150 20 10 EDCDHL CS(=O)(=O)c1ccccc1S(=O)(=O)[N-]c1ccc([O-])cc1F ZINC000780837321 580534642 /nfs/dbraw/zinc/53/46/42/580534642.db2.gz GBIIITAWIQYCSF-UHFFFAOYSA-N -2 3 345.373 1.736 20 10 EDCDHL CCn1cc(S(=O)(=O)[N-]c2ccc([O-])c(OC)c2)c([N+](=O)[O-])n1 ZINC000797819304 580981713 /nfs/dbraw/zinc/98/17/13/580981713.db2.gz FAOUBGCCUCEAGZ-UHFFFAOYSA-N -2 3 342.333 1.326 20 10 EDCDHL COCc1cc([O-])ccc1[N-]S(=O)(=O)c1cn2c(n1)CCCC2 ZINC000840918015 590803901 /nfs/dbraw/zinc/80/39/01/590803901.db2.gz NZJDBEUXYYVSMD-UHFFFAOYSA-N -2 3 337.401 1.872 20 10 EDCDHL C[C@H](C(=O)N(CC(=O)[O-])Cc1cc(Cl)ccc1[O-])n1cccn1 ZINC000911355288 593003230 /nfs/dbraw/zinc/00/32/30/593003230.db2.gz VWMQANBRSYPLFL-SNVBAGLBSA-N -2 3 337.763 1.917 20 10 EDCDHL O=C([O-])CN(Cc1cc(Cl)ccc1[O-])C(=O)[C@H]1CCCOC1 ZINC000911360443 593005859 /nfs/dbraw/zinc/00/58/59/593005859.db2.gz UEHGTIJBOAELHP-JTQLQIEISA-N -2 3 327.764 1.885 20 10 EDCDHL Cc1cc(-c2nnn[n-]2)ccc1S(=O)(=O)[N-]c1ccc(O)cc1 ZINC000826256243 594401271 /nfs/dbraw/zinc/40/12/71/594401271.db2.gz ZUWDOAMYKQWZJQ-UHFFFAOYSA-N -2 3 331.357 1.682 20 10 EDCDHL CCN(Cc1cc(Br)ccc1[O-])C(=O)CNC(=O)[O-] ZINC000285808681 444114889 /nfs/dbraw/zinc/11/48/89/444114889.db2.gz WIGRFKVDMMTAOO-UHFFFAOYSA-N -2 3 331.166 1.771 20 10 EDCDHL COC(=O)c1cc(S(=O)(=O)[N-]c2ccc([O-])cc2F)cn1C ZINC000758169383 579976041 /nfs/dbraw/zinc/97/60/41/579976041.db2.gz RIMZVKGIVYEHJB-UHFFFAOYSA-N -2 3 328.321 1.457 20 10 EDCDHL COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])cc2C(C)=O)o1 ZINC000766048030 580157397 /nfs/dbraw/zinc/15/73/97/580157397.db2.gz PGZGJLFJEGTESK-UHFFFAOYSA-N -2 3 339.325 1.775 20 10 EDCDHL COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)C[C@H](OC)C1CC1 ZINC000842589067 595133358 /nfs/dbraw/zinc/13/33/58/595133358.db2.gz QQTCTBCFOHQRKT-ZDUSSCGKSA-N -2 3 329.374 1.346 20 10 EDCDHL O=C(c1ccccc1)c1ccc([O-])c(CN2CCCNC(=O)C2)c1[O-] ZINC000872824687 597087104 /nfs/dbraw/zinc/08/71/04/597087104.db2.gz HFMBRSDYAJZWPJ-UHFFFAOYSA-N -2 3 340.379 1.651 20 10 EDCDHL C[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)c1cccc(O)c1[O-] ZINC000293892663 444094827 /nfs/dbraw/zinc/09/48/27/444094827.db2.gz MYPUUWBREHUMLY-PSASIEDQSA-N -2 3 346.305 1.769 20 10 EDCDHL O=S(=O)([N-]c1cccc(-c2nnn[n-]2)c1)c1cccc2nonc21 ZINC000778662545 580469786 /nfs/dbraw/zinc/46/97/86/580469786.db2.gz RFIFSFOKRDVQBH-UHFFFAOYSA-N -2 3 343.328 1.204 20 10 EDCDHL O=S(=O)([N-]c1cccc(-c2nn[n-]n2)c1)c1cccc2nonc21 ZINC000778662545 580469787 /nfs/dbraw/zinc/46/97/87/580469787.db2.gz RFIFSFOKRDVQBH-UHFFFAOYSA-N -2 3 343.328 1.204 20 10 EDCDHL COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1cnn(C)c1C ZINC000793417547 580843625 /nfs/dbraw/zinc/84/36/25/580843625.db2.gz XCUNCJSEQREJJB-UHFFFAOYSA-N -2 3 325.346 1.022 20 10 EDCDHL COCCOCC(=O)N(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000911354182 593002980 /nfs/dbraw/zinc/00/29/80/593002980.db2.gz NTQWHIQBEKXQGO-UHFFFAOYSA-N -2 3 331.752 1.122 20 10 EDCDHL O=C([O-])CN(Cc1cc(Cl)ccc1[O-])C(=O)[C@H]1[C@@H]2COC[C@@H]21 ZINC000911359843 593005459 /nfs/dbraw/zinc/00/54/59/593005459.db2.gz IIRWLOZNIYTGSY-YABSGUDNSA-N -2 3 325.748 1.351 20 10 EDCDHL C[C@@H]1CO[C@@H](C(=O)N(CC(=O)[O-])Cc2cc(Cl)ccc2[O-])C1 ZINC000911360830 593006303 /nfs/dbraw/zinc/00/63/03/593006303.db2.gz YSIMWBZOCHVNTQ-TVQRCGJNSA-N -2 3 327.764 1.884 20 10 EDCDHL O=C1[N-]N(c2ccccc2)C(=O)C1=Cc1ccc(-c2nnn[n-]2)s1 ZINC000823546385 594215756 /nfs/dbraw/zinc/21/57/56/594215756.db2.gz BZXPKLWXOQHOJD-FLIBITNWSA-N -2 3 338.352 1.390 20 10 EDCDHL O=C1[N-]N(c2ccccc2)C(=O)C1=Cc1ccc(-c2nn[n-]n2)s1 ZINC000823546385 594215757 /nfs/dbraw/zinc/21/57/57/594215757.db2.gz BZXPKLWXOQHOJD-FLIBITNWSA-N -2 3 338.352 1.390 20 10 EDCDHL COc1ccc(O)c(C[N-]S(=O)(=O)c2cc(C(=O)[O-])co2)c1 ZINC000833733176 594918298 /nfs/dbraw/zinc/91/82/98/594918298.db2.gz BHLAFJMJPXZHDK-UHFFFAOYSA-N -2 3 327.314 1.171 20 10 EDCDHL C[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)c2cc([O-])cs2)C1=O ZINC000731866262 578681370 /nfs/dbraw/zinc/68/13/70/578681370.db2.gz SPDMDIPGNIEDLE-HNNXBMFYSA-N -2 3 331.353 1.566 20 10 EDCDHL CC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000766047064 580157405 /nfs/dbraw/zinc/15/74/05/580157405.db2.gz DTJOSVBXLYTGTG-UHFFFAOYSA-N -2 3 329.765 1.783 20 10 EDCDHL O=C([O-])[C@H](O)C1CCN(Cc2cccc(Br)c2[O-])CC1 ZINC000833770278 594926039 /nfs/dbraw/zinc/92/60/39/594926039.db2.gz BRQTVSBNQUOAFW-CYBMUJFWSA-N -2 3 344.205 1.812 20 10 EDCDHL O=C([N-]C[C@@H]1CCCN(C(=O)c2cccc(O)c2[O-])C1)C(F)(F)F ZINC000291019165 443733960 /nfs/dbraw/zinc/73/39/60/443733960.db2.gz DGYYMTSZBPJZTP-VIFPVBQESA-N -2 3 346.305 1.629 20 10 EDCDHL CNS(=O)(=O)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1[O-] ZINC000790407408 580768951 /nfs/dbraw/zinc/76/89/51/580768951.db2.gz LDSKCFJSKVLIBQ-UHFFFAOYSA-N -2 3 342.398 1.101 20 10 EDCDHL CC[S@@](C)(=O)=NS(=O)(=O)[N-]Cc1cccc(Cl)c1[O-] ZINC000908326889 592461954 /nfs/dbraw/zinc/46/19/54/592461954.db2.gz FGRBOYJHIWBUIT-GOSISDBHSA-N -2 3 326.827 1.498 20 10 EDCDHL CC(=O)NCCN(Cc1cc(F)cc(C(C)=O)c1[O-])[C@H](C)C(=O)[O-] ZINC000819770114 593768026 /nfs/dbraw/zinc/76/80/26/593768026.db2.gz HQZLHCHISOSHCD-SECBINFHSA-N -2 3 340.351 1.145 20 10 EDCDHL COC1(CS(=O)(=O)[N-]c2ccc([O-])c(F)c2F)CCOCC1 ZINC000844664708 595370152 /nfs/dbraw/zinc/37/01/52/595370152.db2.gz UJOPMZISWOYEOM-UHFFFAOYSA-N -2 3 337.344 1.608 20 10 EDCDHL CC(C)(C)[S@](C)(=O)=NS(=O)(=O)[N-]Cc1c([O-])cccc1F ZINC000921451012 697618564 /nfs/dbraw/zinc/61/85/64/697618564.db2.gz IYAUBKQYXQIPHB-FQEVSTJZSA-N -2 3 338.426 1.762 20 10 EDCDHL O=S(=O)(N=S1(=O)CCCC1)[N-]c1ccc([O-])c(F)c1F ZINC000905102585 592406024 /nfs/dbraw/zinc/40/60/24/592406024.db2.gz NIBWCVYMMAEVBT-UHFFFAOYSA-N -2 3 326.346 1.589 20 10 EDCDHL Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)nc1 ZINC000822210804 594010747 /nfs/dbraw/zinc/01/07/47/594010747.db2.gz ROHRGODXIWNXIP-UHFFFAOYSA-N -2 3 332.345 1.077 20 10 EDCDHL Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)nc1 ZINC000822210804 594010750 /nfs/dbraw/zinc/01/07/50/594010750.db2.gz ROHRGODXIWNXIP-UHFFFAOYSA-N -2 3 332.345 1.077 20 10 EDCDHL Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(-c2nnn[n-]2)cc1C ZINC000822210726 594011046 /nfs/dbraw/zinc/01/10/46/594011046.db2.gz OUFFTAHEHXMBBX-UHFFFAOYSA-N -2 3 345.384 1.990 20 10 EDCDHL O=C([O-])CN1CC[C@@H](N(Cc2ccccc2[O-])C[C@@H]2CCCO2)C1=O ZINC000852725393 596233476 /nfs/dbraw/zinc/23/34/76/596233476.db2.gz DCOVRFAPASPWEJ-LSDHHAIUSA-N -2 3 348.399 1.059 20 10 EDCDHL COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1ncn(C)c1Cl ZINC000775286484 580387247 /nfs/dbraw/zinc/38/72/47/580387247.db2.gz JYCIOYHCSRJSCK-UHFFFAOYSA-N -2 3 345.764 1.367 20 10 EDCDHL COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1cnc(Cl)n1C ZINC000775286668 580387368 /nfs/dbraw/zinc/38/73/68/580387368.db2.gz LLKQGXSSRGNKEB-UHFFFAOYSA-N -2 3 345.764 1.367 20 10 EDCDHL COC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1c(C)cnn1C ZINC000795349081 580919730 /nfs/dbraw/zinc/91/97/30/580919730.db2.gz UZAJKXJTEUJGQZ-UHFFFAOYSA-N -2 3 325.346 1.022 20 10 EDCDHL O=C([O-])CN(Cc1cc(Cl)ccc1[O-])C(=O)COCC(F)F ZINC000911359563 593005477 /nfs/dbraw/zinc/00/54/77/593005477.db2.gz ANVJLBQYXSLBGT-UHFFFAOYSA-N -2 3 337.706 1.741 20 10 EDCDHL CC[C@H](O)[C@@H](C)C(=O)N(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000911360644 593005788 /nfs/dbraw/zinc/00/57/88/593005788.db2.gz XNTGQONVYDFGEW-SKDRFNHKSA-N -2 3 329.780 1.866 20 10 EDCDHL COc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1CC(=O)[O-] ZINC000776745894 580427599 /nfs/dbraw/zinc/42/75/99/580427599.db2.gz POAFFCNWSZZOLI-UHFFFAOYSA-N -2 3 337.353 1.829 20 10 EDCDHL CC(C)([N-]C(=O)C(F)(F)F)C(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000784975415 580633258 /nfs/dbraw/zinc/63/32/58/580633258.db2.gz ZVUYQMQMPGNMJS-UHFFFAOYSA-N -2 3 349.261 1.281 20 10 EDCDHL O=C([O-])[C@H](O)C1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1 ZINC000833770644 594925696 /nfs/dbraw/zinc/92/56/96/594925696.db2.gz KTFLWPUAGBYCQH-CYBMUJFWSA-N -2 3 344.751 1.611 20 10 EDCDHL CC(=O)NCCN(C)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000842631894 595150357 /nfs/dbraw/zinc/15/03/57/595150357.db2.gz QEPVEVRMJMNFLI-UHFFFAOYSA-N -2 3 342.395 1.897 20 10 EDCDHL C[C@@H](NC(=O)c1cc([O-])cs1)[C@@H](C)C(=O)Nc1ncccc1[O-] ZINC000854456480 596085518 /nfs/dbraw/zinc/08/55/18/596085518.db2.gz VHNYZSMZMAVJFD-RKDXNWHRSA-N -2 3 335.385 1.947 20 10 EDCDHL O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000392137011 605523353 /nfs/dbraw/zinc/52/33/53/605523353.db2.gz NVYBXRKKNTYKKE-UHFFFAOYSA-N -2 3 348.336 1.386 20 10 EDCDHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000041091057 213415094 /nfs/dbraw/zinc/41/50/94/213415094.db2.gz QZLCJTQEMBYBJR-UHFFFAOYSA-N -3 3 337.309 1.589 20 10 EDCDHL O=C([O-])CN(Cc1cc(Cl)ccc1[O-])C(=O)[C@@H]1C[C@@]12CCOC2 ZINC000911359576 593005498 /nfs/dbraw/zinc/00/54/98/593005498.db2.gz BJJRDGLBXNWTIT-BLLLJJGKSA-N -2 3 339.775 1.885 20 10 EDCDHL CCCN(C)CC(=O)N(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000911359595 593005539 /nfs/dbraw/zinc/00/55/39/593005539.db2.gz CGRQTSZEIIHOMI-UHFFFAOYSA-N -2 3 328.796 1.801 20 10 EDCDHL Cn1cnc(S(=O)(=O)[N-]Cc2cccc(Br)c2[O-])c1 ZINC000766201740 580161741 /nfs/dbraw/zinc/16/17/41/580161741.db2.gz UOPJLAQCZPTUAG-UHFFFAOYSA-N -2 3 346.206 1.367 20 10 EDCDHL Cc1cc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)ccc1O ZINC000826271286 594405754 /nfs/dbraw/zinc/40/57/54/594405754.db2.gz LMVDLNIDFUCDGG-UHFFFAOYSA-N -2 3 332.345 1.077 20 10 EDCDHL Cc1cc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)ccc1O ZINC000826271286 594405757 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