smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N(Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-])CC(F)F ZINC000767768317 1133049696 /nfs/dbraw/zinc/04/96/96/1133049696.db2.gz XVBGORDKMBGSQV-UHFFFAOYSA-N -2 3 349.377 3.804 20 10 EHCDHL CN1CCN(c2ccc(CNc3cc([S-])cc([S-])c3)cc2)CC1 ZINC001167436915 1020140579 /nfs/dbraw/zinc/14/05/79/1020140579.db2.gz GYBPBCJDROVHBW-UHFFFAOYSA-N -2 3 345.537 3.628 20 10 EHCDHL Cc1ccc(C)c(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC000170267368 1031823611 /nfs/dbraw/zinc/82/36/11/1031823611.db2.gz BXEOHECPXWPKKR-UHFFFAOYSA-N -2 3 329.780 3.602 20 10 EHCDHL O=S(=O)([N-]c1ccc([O-])c(F)c1F)c1csc2ccccc21 ZINC001186494476 1134221523 /nfs/dbraw/zinc/22/15/23/1134221523.db2.gz YDGAIJQHMMVZKS-UHFFFAOYSA-N -2 3 341.360 3.686 20 10 EHCDHL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1cccc(Cl)c1 ZINC000808115802 1135619721 /nfs/dbraw/zinc/61/97/21/1135619721.db2.gz SRTXODFMMOSSLT-UHFFFAOYSA-N -2 3 336.171 3.639 20 10 EHCDHL Cc1cc(NCc2cc(Cl)c3cccnc3c2[O-])cnc1C(=O)[O-] ZINC001168525777 1124089777 /nfs/dbraw/zinc/08/97/77/1124089777.db2.gz KHHBYPBDGWZKIK-UHFFFAOYSA-N -2 3 343.770 3.608 20 10 EHCDHL CSc1ccccc1S(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000808115737 1135619780 /nfs/dbraw/zinc/61/97/80/1135619780.db2.gz QMFAMXMBRYZSKT-UHFFFAOYSA-N -2 3 347.820 3.707 20 10 EHCDHL Cc1ccc(S(=O)(=O)[N-]c2cc(F)c([O-])cc2F)c2ccccc12 ZINC001193865301 1135198291 /nfs/dbraw/zinc/19/82/91/1135198291.db2.gz XWKFCKZZORDBST-UHFFFAOYSA-N -2 3 349.358 3.933 20 10 EHCDHL O=C(NCc1cc(Cl)cc(Cl)c1[O-])c1c(F)ccc([O-])c1F ZINC000811530088 1136099496 /nfs/dbraw/zinc/09/94/96/1136099496.db2.gz UZESEPSLUHYFEC-UHFFFAOYSA-N -2 3 348.132 3.613 20 10 EHCDHL CCCOc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1 ZINC000776748695 1136628944 /nfs/dbraw/zinc/62/89/44/1136628944.db2.gz CJARIRGOVMJNLZ-UHFFFAOYSA-N -2 3 341.816 3.635 20 10 EHCDHL O=S(=O)([N-]c1ccc([O-])c(F)c1)c1ccc(F)c2ccccc21 ZINC001189390039 1134579353 /nfs/dbraw/zinc/57/93/53/1134579353.db2.gz QIIXKXASHGJJJY-UHFFFAOYSA-N -2 3 335.331 3.624 20 10 EHCDHL CCCN(Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-])CC(F)F ZINC000728197596 1014945731 /nfs/dbraw/zinc/94/57/31/1014945731.db2.gz FHSGZAVEFDWEDB-UHFFFAOYSA-N -2 3 349.377 3.806 20 10 EHCDHL CCc1ccccc1S(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000808113891 1135618685 /nfs/dbraw/zinc/61/86/85/1135618685.db2.gz KRDDKKGBAVPNBH-UHFFFAOYSA-N -2 3 329.780 3.548 20 10 EHCDHL [O-]c1ccc(F)c(CNCc2cc(Cl)cc(Cl)c2[O-])c1F ZINC000816612615 1136741924 /nfs/dbraw/zinc/74/19/24/1136741924.db2.gz UNLTUPOOQRALFA-UHFFFAOYSA-N -2 3 334.149 3.973 20 10 EHCDHL O=S(=O)([N-]c1cc(Cl)c([O-])c(Cl)c1)c1ccc(F)cc1 ZINC000130172708 1137834629 /nfs/dbraw/zinc/83/46/29/1137834629.db2.gz YKXLRXKYIOJZDP-UHFFFAOYSA-N -2 3 336.171 3.639 20 10 EHCDHL CC(=O)c1cc(Cl)cc(CN2CCc3ccc(C(=O)[O-])cc32)c1[O-] ZINC001589267931 985951218 /nfs/dbraw/zinc/95/12/18/985951218.db2.gz KELVLGBWTAZQNB-UHFFFAOYSA-N -2 3 345.782 3.509 20 10 EHCDHL O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cc(F)cc(Cl)c1 ZINC000776751256 1136631406 /nfs/dbraw/zinc/63/14/06/1136631406.db2.gz SIHNTYSXDDAYJE-UHFFFAOYSA-N -2 3 336.171 3.639 20 10 EHCDHL Cc1cc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cc(C)c1F ZINC000808115071 1135618832 /nfs/dbraw/zinc/61/88/32/1135618832.db2.gz NCMMERAGMHRWEL-UHFFFAOYSA-N -2 3 347.770 3.741 20 10 EHCDHL Cc1cc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c(C)s1 ZINC000808113548 1135618890 /nfs/dbraw/zinc/61/88/90/1135618890.db2.gz CSXACECHELGVFA-UHFFFAOYSA-N -2 3 335.809 3.664 20 10 EHCDHL CCCc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cc1 ZINC000808115872 1135619711 /nfs/dbraw/zinc/61/97/11/1135619711.db2.gz WKOQLZUHKKONNO-UHFFFAOYSA-N -2 3 343.807 3.938 20 10 EHCDHL O=S(=O)(/C=C/c1ccccc1F)[N-]c1cc(Cl)c([O-])cc1F ZINC000808113889 1135618607 /nfs/dbraw/zinc/61/86/07/1135618607.db2.gz KPVXMTSKOIDZMX-AATRIKPKSA-N -2 3 345.754 3.736 20 10 EHCDHL O=C(NCc1cc(Cl)cc(Cl)c1[O-])c1cc([O-])ccc1Cl ZINC000811528225 1136099351 /nfs/dbraw/zinc/09/93/51/1136099351.db2.gz AXPQNLIJQRYKPY-UHFFFAOYSA-N -2 3 346.597 3.988 20 10 EHCDHL Cc1ccc2ncccc2c1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000776748699 1136629250 /nfs/dbraw/zinc/62/92/50/1136629250.db2.gz CNCCPYSJFYMCGM-UHFFFAOYSA-N -2 3 348.811 3.703 20 10 EHCDHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000776750732 1136633884 /nfs/dbraw/zinc/63/38/84/1136633884.db2.gz KJMLIZVYZZZTCG-UHFFFAOYSA-N -2 3 332.208 3.808 20 10 EHCDHL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cc1C ZINC000170268021 1033066874 /nfs/dbraw/zinc/06/68/74/1033066874.db2.gz CCKJTDYFXSZEIH-UHFFFAOYSA-N -2 3 329.780 3.602 20 10 EHCDHL Cc1cccc(Cl)c1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC001195309675 1135411998 /nfs/dbraw/zinc/41/19/98/1135411998.db2.gz MSCHGOLGZTXGOM-UHFFFAOYSA-N -2 3 332.208 3.808 20 10 EHCDHL O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1ccc2c(c1)CCCC2 ZINC000776750349 1136629688 /nfs/dbraw/zinc/62/96/88/1136629688.db2.gz BCKKEIRRAFTEJY-UHFFFAOYSA-N -2 3 337.828 3.725 20 10 EHCDHL Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000776751250 1136631555 /nfs/dbraw/zinc/63/15/55/1136631555.db2.gz SBQUUFCNMORAID-UHFFFAOYSA-N -2 3 332.208 3.808 20 10 EHCDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(F)c2)c2ccccc12 ZINC001193856266 1135195885 /nfs/dbraw/zinc/19/58/85/1135195885.db2.gz CUNMFSYTMYSIHV-UHFFFAOYSA-N -2 3 331.368 3.794 20 10 EHCDHL O=C([O-])CN(Cc1ccccc1Cl)Cc1cc(Cl)ccc1[O-] ZINC000739794151 600144852 /nfs/dbraw/zinc/14/48/52/600144852.db2.gz VEQKVKLLHUPNLE-UHFFFAOYSA-N -2 3 340.206 3.786 20 10 EHCDHL CCc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cc1 ZINC000170267029 1031823090 /nfs/dbraw/zinc/82/30/90/1031823090.db2.gz MWURWYBPUGTLBT-UHFFFAOYSA-N -2 3 329.780 3.548 20 10 EHCDHL O=C(Nc1cccc(C(F)(F)F)c1[O-])c1cc(O)c([O-])c(Cl)c1 ZINC001193624664 1135160304 /nfs/dbraw/zinc/16/03/04/1135160304.db2.gz IUNDRRNMTUGJIG-UHFFFAOYSA-N -2 3 347.676 3.728 20 10 EHCDHL O=S(=O)(/C=C\c1ccccc1F)[N-]c1cc(Cl)c([O-])cc1F ZINC000808113890 1135618597 /nfs/dbraw/zinc/61/85/97/1135618597.db2.gz KPVXMTSKOIDZMX-WAYWQWQTSA-N -2 3 345.754 3.736 20 10 EHCDHL O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cccc2c1CCCC2 ZINC000776748836 1136629703 /nfs/dbraw/zinc/62/97/03/1136629703.db2.gz KTWSXNUPNYAVDG-UHFFFAOYSA-N -2 3 337.828 3.725 20 10 EHCDHL O=S(=O)([N-]c1ccc([O-])c(F)c1)c1cc(Cl)sc1Cl ZINC000085200914 1120086604 /nfs/dbraw/zinc/08/66/04/1120086604.db2.gz TWMCRCTXJYRVIO-UHFFFAOYSA-N -2 3 342.200 3.700 20 10 EHCDHL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1ccc(Cl)cc1 ZINC000170265397 1033086099 /nfs/dbraw/zinc/08/60/99/1033086099.db2.gz CTYSGTAGVLXSGK-UHFFFAOYSA-N -2 3 336.171 3.639 20 10 EHCDHL CSc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cc1 ZINC000808113778 1135619041 /nfs/dbraw/zinc/61/90/41/1135619041.db2.gz JARQVYVZFZPHOL-UHFFFAOYSA-N -2 3 347.820 3.707 20 10 EHCDHL CC(C)c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000776749089 1136629204 /nfs/dbraw/zinc/62/92/04/1136629204.db2.gz WWZPNIXGBSRTBF-UHFFFAOYSA-N -2 3 325.817 3.970 20 10 EHCDHL COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1Cl ZINC000776749015 1136629617 /nfs/dbraw/zinc/62/96/17/1136629617.db2.gz UONSXNFICNTUDW-UHFFFAOYSA-N -2 3 348.207 3.508 20 10 EHCDHL Cc1cc(C)c(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c(C)c1 ZINC000808115883 1135619759 /nfs/dbraw/zinc/61/97/59/1135619759.db2.gz XERJPIAILRVKPM-UHFFFAOYSA-N -2 3 343.807 3.911 20 10 EHCDHL O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1ccc(C(F)F)cc1 ZINC000808104184 1135618109 /nfs/dbraw/zinc/61/81/09/1135618109.db2.gz IQWULNNBJFFGTK-UHFFFAOYSA-N -2 3 333.743 3.784 20 10 EHCDHL Cc1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc(C)c1F ZINC000776751906 1136634324 /nfs/dbraw/zinc/63/43/24/1136634324.db2.gz XNMDHMXLFCJVEV-UHFFFAOYSA-N -2 3 329.780 3.602 20 10 EHCDHL O=C([O-])c1ccccc1NCc1cc(Cl)c2cccnc2c1[O-] ZINC001168521453 1122353620 /nfs/dbraw/zinc/35/36/20/1122353620.db2.gz CDZBCWZUNGEGCH-UHFFFAOYSA-N -2 3 328.755 3.904 20 10 EHCDHL CCOc1ccccc1CN(CC(=O)[O-])Cc1cc(Cl)ccc1[O-] ZINC000737211210 600314081 /nfs/dbraw/zinc/31/40/81/600314081.db2.gz OGUBCLJYFUYSDQ-UHFFFAOYSA-N -2 3 349.814 3.531 20 10 EHCDHL O=C(NCc1cc(Cl)cc(Cl)c1[O-])c1c([O-])cccc1Cl ZINC000807840345 1135576405 /nfs/dbraw/zinc/57/64/05/1135576405.db2.gz ZULGCBOKQZVHOW-UHFFFAOYSA-N -2 3 346.597 3.988 20 10 EHCDHL CCc1cccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC000808115752 1135619342 /nfs/dbraw/zinc/61/93/42/1135619342.db2.gz RGASBERAPAJIDB-UHFFFAOYSA-N -2 3 329.780 3.548 20 10 EHCDHL CCc1oc(CNCc2cc(Cl)cc(Cl)c2[O-])cc1C(=O)[O-] ZINC001597806070 989418220 /nfs/dbraw/zinc/41/82/20/989418220.db2.gz WGLZNOZYQJOWPN-UHFFFAOYSA-N -2 3 344.194 3.842 20 10 EHCDHL CCOc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1C ZINC000776748882 1136629256 /nfs/dbraw/zinc/62/92/56/1136629256.db2.gz NVHSFJVLONZFPR-UHFFFAOYSA-N -2 3 341.816 3.554 20 10 EHCDHL O=C(Nc1cccc(C(F)(F)F)c1[O-])c1ccc(O)c([O-])c1Cl ZINC001193229463 1135119849 /nfs/dbraw/zinc/11/98/49/1135119849.db2.gz JFUHNWGNBCBROW-UHFFFAOYSA-N -2 3 347.676 3.728 20 10 EHCDHL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c(C)c1 ZINC000170268668 1033067633 /nfs/dbraw/zinc/06/76/33/1033067633.db2.gz GLPRNWXWTCNGIE-UHFFFAOYSA-N -2 3 329.780 3.602 20 10 EHCDHL O=c1ccn(-c2ccc(NCc3c([O-])ccc(Cl)c3F)cc2)[n-]1 ZINC001179307778 1133242039 /nfs/dbraw/zinc/24/20/39/1133242039.db2.gz CFGMXYNTZZXTBX-UHFFFAOYSA-N -2 3 333.750 3.688 20 10 EHCDHL Cc1cc(Cl)ccc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000776748859 1136629683 /nfs/dbraw/zinc/62/96/83/1136629683.db2.gz MBGJLMKTAKOJGF-UHFFFAOYSA-N -2 3 332.208 3.808 20 10 EHCDHL Cc1c(Cl)cc(NC(=O)c2cccc(O)c2[O-])c([O-])c1Cl ZINC001148219389 1137419964 /nfs/dbraw/zinc/41/99/64/1137419964.db2.gz XHXUFKBJXUYLBJ-UHFFFAOYSA-N -2 3 328.151 3.671 20 10 EHCDHL CC(C)c1cccc(S(=O)(=O)[N-]c2cc(F)c([O-])cc2F)c1 ZINC001195158706 1135384171 /nfs/dbraw/zinc/38/41/71/1135384171.db2.gz DETZIBARBOVBCP-UHFFFAOYSA-N -2 3 327.352 3.595 20 10 EHCDHL O=C(NCc1cc(Cl)c2cccnc2c1[O-])c1cccc([S-])c1 ZINC001186155442 1134176564 /nfs/dbraw/zinc/17/65/64/1134176564.db2.gz DSHBHUCHDURZHE-UHFFFAOYSA-N -2 3 344.823 3.813 20 10 EHCDHL Cc1ccc(S(=O)(=O)[N-]c2cc(F)c([O-])c(F)c2)c2ccccc12 ZINC001193856824 1135196448 /nfs/dbraw/zinc/19/64/48/1135196448.db2.gz FTWDGNBGKHSBBK-UHFFFAOYSA-N -2 3 349.358 3.933 20 10 EHCDHL O=S(=O)([N-]c1cc(F)c([O-])cc1F)c1csc2ccccc21 ZINC001186497953 1134222486 /nfs/dbraw/zinc/22/24/86/1134222486.db2.gz LQWRVRAJAHPWPV-UHFFFAOYSA-N -2 3 341.360 3.686 20 10 EHCDHL O=C([O-])CN(Cc1ccc(Cl)s1)Cc1cc(Cl)ccc1[O-] ZINC000739797466 600145837 /nfs/dbraw/zinc/14/58/37/600145837.db2.gz YTCAYBWRNOZKBX-UHFFFAOYSA-N -2 3 346.235 3.847 20 10 EHCDHL CCCc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1 ZINC000070333931 1017928313 /nfs/dbraw/zinc/92/83/13/1017928313.db2.gz GKZLHIXATQRNGB-UHFFFAOYSA-N -2 3 325.817 3.799 20 10 EHCDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1Cl ZINC000776749127 1136628861 /nfs/dbraw/zinc/62/88/61/1136628861.db2.gz ZQMAUTLKNCVYAE-UHFFFAOYSA-N -2 3 332.208 3.808 20 10 EHCDHL Cc1ccc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])c([O-])c1 ZINC000857508608 1136878223 /nfs/dbraw/zinc/87/82/23/1136878223.db2.gz VRQNRFABVMEASL-UHFFFAOYSA-N -2 3 326.179 3.643 20 10 EHCDHL CC(C)c1cccc(S(=O)(=O)[N-]c2ccc([O-])c(F)c2F)c1 ZINC001195153292 1135381926 /nfs/dbraw/zinc/38/19/26/1135381926.db2.gz JSVAKNXKSCMYKL-UHFFFAOYSA-N -2 3 327.352 3.595 20 10 EHCDHL CC(=O)c1cc(Cl)cc(CN(C)Cc2ccc(C(=O)[O-])cc2)c1[O-] ZINC000825946917 601411947 /nfs/dbraw/zinc/41/19/47/601411947.db2.gz WUYNXYQBQBOXJR-UHFFFAOYSA-N -2 3 347.798 3.578 20 10 EHCDHL O=C([O-])CCC1CCN(Cc2cc(Cl)cc(Cl)c2[O-])CC1 ZINC000086756151 957981228 /nfs/dbraw/zinc/98/12/28/957981228.db2.gz WMLHXHRDSPNDJQ-UHFFFAOYSA-N -2 3 332.227 3.776 20 10 EHCDHL Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(F)c2F)c2ccccc12 ZINC001193858351 1135197010 /nfs/dbraw/zinc/19/70/10/1135197010.db2.gz YDDMIFRFGQDRDG-UHFFFAOYSA-N -2 3 349.358 3.933 20 10 EHCDHL CCCCc1ccc(S(=O)(=O)[N-]c2cc(F)c([O-])cc2F)cc1 ZINC001191252536 1134824860 /nfs/dbraw/zinc/82/48/60/1134824860.db2.gz CYOIQYUEQCIMSG-UHFFFAOYSA-N -2 3 341.379 3.814 20 10 EHCDHL