smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])Cc1cc(OC(F)F)cc([S-])c1I ZINC000575662707 518245386 /nfs/dbraw/zinc/24/53/86/518245386.db2.gz DGSDIGMCFXTTHO-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL Cc1cc(Br)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000694157953 976673034 /nfs/dbraw/zinc/67/30/34/976673034.db2.gz DASCNBGFXNVHJM-UHFFFAOYSA-N -2 0 360.185 2.850 10 0 FFAERL O=P([O-])([O-])C([NH+](C1CCCCC1)C1CCCCC1)P(=O)([O-])[O-] ZINC000005840430 204226890 /nfs/dbraw/zinc/22/68/90/204226890.db2.gz CPSYRTULPWRBLU-UHFFFAOYSA-N -3 0 355.308 2.593 10 0 FFAERL O=C([O-])c1ccc(Oc2cccc(NC(=O)[C@@H]3CCCO3)c2)cc1C(=O)[O-] ZINC000021143730 204747939 /nfs/dbraw/zinc/74/79/39/204747939.db2.gz SGYNXQCTYYSHLX-INIZCTEOSA-N -2 0 371.345 2.993 10 0 FFAERL CC1=Nc2ccc3c(cc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c2C1(C)C ZINC000034579364 204977027 /nfs/dbraw/zinc/97/70/27/204977027.db2.gz FNEUQIFLYGCFMY-UHFFFAOYSA-N -2 0 369.420 2.717 10 0 FFAERL O=C([O-])C[C@H](C(=O)[O-])c1ccc(Br)c(Br)c1 ZINC000675055216 571176841 /nfs/dbraw/zinc/17/68/41/571176841.db2.gz RFIDHTPODJNOGR-LURJTMIESA-N -2 0 351.978 2.855 10 0 FFAERL O=C([O-])c1coc(S(=O)(=O)[N-]c2cc(Br)ccc2F)c1 ZINC000694159463 976673340 /nfs/dbraw/zinc/67/33/40/976673340.db2.gz OSYPKUUVSJELGG-UHFFFAOYSA-N -2 0 364.148 2.680 10 0 FFAERL O=C([O-])Cc1ccc(OC(F)F)c(I)c1[S-] ZINC000575663265 518245267 /nfs/dbraw/zinc/24/52/67/518245267.db2.gz QIAQVYORFLKALQ-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=C([O-])Cc1cc(I)c([S-])cc1OC(F)F ZINC000575663282 518245397 /nfs/dbraw/zinc/24/53/97/518245397.db2.gz QSEZRVJRXYGJCD-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL Cc1[nH]c(CNc2cc(F)cc(C[N-]C(=O)C(F)(F)F)c2)cc1C(=O)[O-] ZINC000687636634 976152353 /nfs/dbraw/zinc/15/23/53/976152353.db2.gz XRXQYPSHLPGMMI-UHFFFAOYSA-N -2 0 373.306 2.951 10 0 FFAERL O=C([O-])c1coc(S(=O)(=O)[N-]c2ccc(F)c(Br)c2)c1 ZINC000710622540 977516726 /nfs/dbraw/zinc/51/67/26/977516726.db2.gz QSWOBGYNBRBRKK-UHFFFAOYSA-N -2 0 364.148 2.680 10 0 FFAERL O=C([O-])C[C@](O)(CSCCCCCCc1ccc(O)cc1)C(=O)[O-] ZINC000013758274 506955086 /nfs/dbraw/zinc/95/50/86/506955086.db2.gz HVWUYSRTZMPCPD-KRWDZBQOSA-N -2 0 356.440 2.519 10 0 FFAERL O=C([O-])c1ccc(NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000142091567 508821176 /nfs/dbraw/zinc/82/11/76/508821176.db2.gz OYPCLRJPZNDFGH-UHFFFAOYSA-N -2 0 354.771 2.549 10 0 FFAERL COc1ccc(-c2csc3ncnc(N[C@@H](CC(=O)[O-])C(=O)[O-])c23)cc1 ZINC000096544742 209154210 /nfs/dbraw/zinc/15/42/10/209154210.db2.gz FSFAGOVKNQKGOF-LBPRGKRZSA-N -2 0 373.390 2.707 10 0 FFAERL CCOc1cccc(Cn2c(=O)c3ccc(C(=O)[O-])cc3[n-]c2=S)c1 ZINC000100090942 209208834 /nfs/dbraw/zinc/20/88/34/209208834.db2.gz ILHDGUHHKPSXQA-UHFFFAOYSA-N -2 0 356.403 2.830 10 0 FFAERL O=C([O-])Cc1cc([S-])c(OC(F)F)c(I)c1 ZINC000575663503 518245809 /nfs/dbraw/zinc/24/58/09/518245809.db2.gz YDMPIHYTDJNWHF-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL COc1ccc(N2C(=O)[N-]C(=O)C(=C([O-])c3ccc(C)cc3)C2=O)cc1 ZINC000100404933 132232880 /nfs/dbraw/zinc/23/28/80/132232880.db2.gz BMMKJJKUQPCUPM-FOCLMDBBSA-N -2 0 352.346 2.556 10 0 FFAERL O=C([O-])CC(CC(=O)[O-])NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000002504844 506281539 /nfs/dbraw/zinc/28/15/39/506281539.db2.gz ZVTDIOCXLUVDEZ-UHFFFAOYSA-N -2 0 369.373 2.843 10 0 FFAERL O=C([O-])C[C@@]1(C(=O)[O-])CC(c2cccc(OCc3ccccc3)c2)=NO1 ZINC000584638679 518417506 /nfs/dbraw/zinc/41/75/06/518417506.db2.gz KZTMEVPNPGJGTM-LJQANCHMSA-N -2 0 355.346 2.688 10 0 FFAERL O=C([O-])C[C@@](O)(CSCCCCCCc1ccc(F)cc1)C(=O)[O-] ZINC000013758244 211057632 /nfs/dbraw/zinc/05/76/32/211057632.db2.gz IYXFYPRHMREYMA-QGZVFWFLSA-N -2 0 358.431 2.952 10 0 FFAERL O=C([O-])CCC(=O)Nc1ccc(Oc2ccc(C(=O)[O-])c(C(=O)[O-])c2)cc1 ZINC000003212577 210454828 /nfs/dbraw/zinc/45/48/28/210454828.db2.gz APSSYTBETZBGPW-UHFFFAOYSA-N -3 0 373.317 2.679 10 0 FFAERL Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)[O-])co2)c(Br)c1 ZINC000694150626 976669291 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976475094 /nfs/dbraw/zinc/47/50/94/976475094.db2.gz IWSLURPHLSWPHI-UHFFFAOYSA-N -2 0 353.296 2.927 10 0 FFAERL O=C([O-])Cc1cc(OC(F)F)c(I)cc1[S-] ZINC000575662580 518245789 /nfs/dbraw/zinc/24/57/89/518245789.db2.gz AENSQOXLCRAQHA-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=C([O-])c1ccc(Oc2cc(-c3ccccn3)nc(=N[N+](=O)[O-])[n-]2)cc1 ZINC000073682976 221566388 /nfs/dbraw/zinc/56/63/88/221566388.db2.gz QVCJAOLSMSISGI-UHFFFAOYSA-N -2 0 353.294 2.633 10 0 FFAERL CCC[C@H](C(=O)[O-])[C@H](Cc1ccc(Br)s1)c1nnn[n-]1 ZINC000584625057 518416744 /nfs/dbraw/zinc/41/67/44/518416744.db2.gz CACJOUOJRAGLRR-IUCAKERBSA-N -2 0 359.249 2.851 10 0 FFAERL O=C([O-])Cc1cc(I)cc(OC(F)F)c1[S-] ZINC000575663136 518245334 /nfs/dbraw/zinc/24/53/34/518245334.db2.gz OZDDHACNXIALSX-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=C([O-])Cc1cc(I)c([S-])c(OC(F)F)c1 ZINC000575662895 518245765 /nfs/dbraw/zinc/24/57/65/518245765.db2.gz IYFBEZMNVNGMSJ-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL Cc1nn(C)c(Cl)c1C(SCCC(=O)[O-])SCCC(=O)[O-] ZINC000002577768 204045429 /nfs/dbraw/zinc/04/54/29/204045429.db2.gz GBVLVVNRXZSOQB-UHFFFAOYSA-N -2 0 352.865 2.796 10 0 FFAERL O=C(NCCOP(=O)([O-])[O-])OCC1c2ccccc2-c2ccccc21 ZINC000038345332 506436684 /nfs/dbraw/zinc/43/66/84/506436684.db2.gz YHUHBHVNOVAEMP-UHFFFAOYSA-N -2 0 363.306 2.634 10 0 FFAERL COc1ccc([C@H]2[C@H](C(=O)[O-])[C@H](c3ccc(OC)cc3)[C@H]2C(=O)[O-])cc1 ZINC000299872830 511686462 /nfs/dbraw/zinc/68/64/62/511686462.db2.gz PCQGFNFDLGXLPB-OPMHRUBESA-N -2 0 356.374 2.986 10 0 FFAERL CCN(CC)c1ncc(C(=O)[O-])cc1[N-]S(=O)(=O)c1cccc(F)c1 ZINC000064472392 205299358 /nfs/dbraw/zinc/29/93/58/205299358.db2.gz IXKRNJQJODDPPI-UHFFFAOYSA-N -2 0 367.402 2.566 10 0 FFAERL O=C([O-])Cc1c(I)cc([S-])cc1OC(F)F ZINC000575663314 518245326 /nfs/dbraw/zinc/24/53/26/518245326.db2.gz RPQCLFIIHBVNJT-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=P([O-])([O-])Oc1ccc(C2CCCCC2)c(OP(=O)([O-])[O-])c1 ZINC000199890305 509234765 /nfs/dbraw/zinc/23/47/65/509234765.db2.gz JHNLEMHWCRGMMA-UHFFFAOYSA-N -4 0 352.216 2.677 10 0 FFAERL O=C([O-])C[C@](O)(CSCCCCCCc1ccc(F)cc1)C(=O)[O-] ZINC000013758249 506956471 /nfs/dbraw/zinc/95/64/71/506956471.db2.gz IYXFYPRHMREYMA-KRWDZBQOSA-N -2 0 358.431 2.952 10 0 FFAERL O=C([O-])c1ccc(Nc2cc(-c3ccccn3)nc(=N[N+](=O)[O-])[n-]2)cc1 ZINC000073683465 526379379 /nfs/dbraw/zinc/37/93/79/526379379.db2.gz UGLFZAPPXWPFGT-UHFFFAOYSA-N -2 0 352.310 2.584 10 0 FFAERL CCCCc1ncc(C=C(C(=O)[O-])C(=O)[O-])n1Cc1ccc(C(=O)[O-])cc1 ZINC000077291184 508295719 /nfs/dbraw/zinc/29/57/19/508295719.db2.gz IGNRJIWLJYGTJZ-UHFFFAOYSA-N -3 0 372.377 2.525 10 0 in-vitro FFAERL O=C([O-])c1coc(S(=O)(=O)[N-]c2ccc(Br)c(F)c2)c1 ZINC000710623131 977516631 /nfs/dbraw/zinc/51/66/31/977516631.db2.gz SWUHBQLEOIZPNW-UHFFFAOYSA-N -2 0 364.148 2.680 10 0 FFAERL CC1(C)Oc2c(c([O-])cc3occ(-c4ccc(O)cc4)c(=O)c32)C[C@H]1O ZINC000261492826 509991243 /nfs/dbraw/zinc/99/12/43/509991243.db2.gz HFVFEMFAVPWVDX-MRXNPFEDSA-N -2 0 354.358 2.946 10 0 FFAERL Cc1cc(Br)cc([N-]S(=O)(=O)c2cc(C(=O)[O-])co2)c1 ZINC000710618295 977516645 /nfs/dbraw/zinc/51/66/45/977516645.db2.gz QZNWOHULIGHVBG-UHFFFAOYSA-N -2 0 360.185 2.850 10 0 FFAERL COc1ccc(C(=O)CC(CC(=O)c2ccccc2)(C(=O)[O-])C(=O)[O-])cc1 ZINC000005359038 207095351 /nfs/dbraw/zinc/09/53/51/207095351.db2.gz LTLMTGWGHCQLLC-UHFFFAOYSA-N -2 0 370.357 2.697 10 0 FFAERL O=C([O-])CC[C@H](NC(=O)OCc1ccccc1Cc1ccccc1)C(=O)[O-] ZINC000097974142 508230698 /nfs/dbraw/zinc/23/06/98/508230698.db2.gz BBVFRFYGOAGCBV-KRWDZBQOSA-N -2 0 371.389 2.822 10 0 FFAERL CCOc1ccc(Cn2c(=O)c3ccc(C(=O)[O-])cc3[n-]c2=S)cc1 ZINC000100090946 209208907 /nfs/dbraw/zinc/20/89/07/209208907.db2.gz IJBDFQHEPLAOPS-UHFFFAOYSA-N -2 0 356.403 2.830 10 0 FFAERL O=C([O-])Cc1cc([S-])c(I)c(OC(F)F)c1 ZINC000575662720 518245161 /nfs/dbraw/zinc/24/51/61/518245161.db2.gz FBMCNOFHGWZFQV-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=C([O-])c1coc(S(=O)(=O)[N-]c2cc(F)ccc2Br)c1 ZINC000694158002 976672768 /nfs/dbraw/zinc/67/27/68/976672768.db2.gz DMLYWNCTZCMFHP-UHFFFAOYSA-N -2 0 364.148 2.680 10 0 FFAERL O=C([O-])C[C@@](O)(CSCCCCCCc1ccc(O)cc1)C(=O)[O-] ZINC000013758272 506954925 /nfs/dbraw/zinc/95/49/25/506954925.db2.gz HVWUYSRTZMPCPD-QGZVFWFLSA-N -2 0 356.440 2.519 10 0 FFAERL O=C([O-])c1ccc(-c2cc(O)c(=O)[nH]c2-c2ccc(C(=O)[O-])cc2)cc1 ZINC000146779776 508853816 /nfs/dbraw/zinc/85/38/16/508853816.db2.gz IJVGOULWGBGKHP-UHFFFAOYSA-N -2 0 351.314 2.811 10 0 FFAERL O=C([O-])Cc1c([S-])cc(OC(F)F)cc1I ZINC000575663541 518245175 /nfs/dbraw/zinc/24/51/75/518245175.db2.gz ZZZHDGJMYHOSGD-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=C([O-])c1coc(S(=O)(=O)[N-]c2ccc(Br)cc2F)c1 ZINC000694158983 976673023 /nfs/dbraw/zinc/67/30/23/976673023.db2.gz KEPWUQXWNZPDDR-UHFFFAOYSA-N -2 0 364.148 2.680 10 0 FFAERL COc1ccc(-c2csc3ncnc(N[C@H](CC(=O)[O-])C(=O)[O-])c23)cc1 ZINC000096544743 209154835 /nfs/dbraw/zinc/15/48/35/209154835.db2.gz FSFAGOVKNQKGOF-GFCCVEGCSA-N -2 0 373.390 2.707 10 0 FFAERL O=C([O-])c1ccc2c(c1)[n-]c(=S)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000002969795 506305764 /nfs/dbraw/zinc/30/57/64/506305764.db2.gz JUQKQYFUGUIMCF-UHFFFAOYSA-N -2 0 356.359 2.534 10 0 FFAERL C[C@@H](CSCCCC/C=C(/NC(=O)[C@H]1CC1(C)C)C(=O)[O-])C(=O)[O-] ZINC000071789440 507715623 /nfs/dbraw/zinc/71/56/23/507715623.db2.gz RROJUBDNJOLIIH-BXGWELLUSA-N -2 0 357.472 2.741 10 0 FFAERL COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2C)c1 ZINC000007057400 506531027 /nfs/dbraw/zinc/53/10/27/506531027.db2.gz WXYXZGTXAPAEAQ-UHFFFAOYSA-N -2 0 351.380 2.511 10 0 FFAERL COc1ccc(CCCCCCSC[C@](O)(CC(=O)[O-])C(=O)[O-])cc1 ZINC000013758264 506954720 /nfs/dbraw/zinc/95/47/20/506954720.db2.gz JCNDJKCLQGXULO-GOSISDBHSA-N -2 0 370.467 2.822 10 0 FFAERL O=C([O-])Cc1cc([S-])cc(OC(F)F)c1I ZINC000575662681 518245101 /nfs/dbraw/zinc/24/51/01/518245101.db2.gz CFHSCEGSUJJKGA-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=C([O-])Cc1cc([S-])cc(I)c1OC(F)F ZINC000575663112 518245674 /nfs/dbraw/zinc/24/56/74/518245674.db2.gz OPTKPNWLKKHHFQ-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=C([O-])c1ccc(Oc2ccc(NC(=O)[C@@H]3CCCO3)cc2)cc1C(=O)[O-] ZINC000021143743 211309955 /nfs/dbraw/zinc/30/99/55/211309955.db2.gz PIDBNCCMLFTLIO-INIZCTEOSA-N -2 0 371.345 2.993 10 0 FFAERL COc1cccc(CCn2c(=O)c3ccc(C(=O)[O-])cc3[n-]c2=S)c1 ZINC000070460442 221332656 /nfs/dbraw/zinc/33/26/56/221332656.db2.gz FYINEAAYZGIXJX-UHFFFAOYSA-N -2 0 356.403 2.635 10 0 FFAERL O=C([O-])CCc1n[n-]c(-c2ccc(OCc3ccc(F)cc3)cc2)nc1=O ZINC000034761884 571147566 /nfs/dbraw/zinc/14/75/66/571147566.db2.gz LSXMMSRLWLLEIR-UHFFFAOYSA-N -2 0 369.352 2.567 10 0 FFAERL O=C([O-])C[C@@H](C(=O)[O-])c1ccc(Br)c(Br)c1 ZINC000675055219 571176810 /nfs/dbraw/zinc/17/68/10/571176810.db2.gz RFIDHTPODJNOGR-ZCFIWIBFSA-N -2 0 351.978 2.855 10 0 FFAERL O=C([O-])CCCC(CCCC(=O)[O-])(CCCC(=O)[O-])CCCC(=O)[O-] ZINC000584650874 518418542 /nfs/dbraw/zinc/41/85/42/518418542.db2.gz KYENNTBZBUIULO-UHFFFAOYSA-N -4 0 360.403 2.992 10 0 FFAERL O=C([O-])c1cccc(Nc2cc(-c3ccccn3)nc(=N[N+](=O)[O-])[n-]2)c1 ZINC000073683898 526393610 /nfs/dbraw/zinc/39/36/10/526393610.db2.gz XXXQYGIISAVTNH-UHFFFAOYSA-N -2 0 352.310 2.584 10 0 FFAERL O=C([O-])c1coc(CNc2cc(F)cc(C[N-]C(=O)C(F)(F)F)c2)c1 ZINC000687627162 976151764 /nfs/dbraw/zinc/15/17/64/976151764.db2.gz NDSPNMQIDJHJKI-UHFFFAOYSA-N -2 0 360.263 2.908 10 0 FFAERL CC(C)c1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cnc2N(C)C)cc1 ZINC000035479721 506385640 /nfs/dbraw/zinc/38/56/40/506385640.db2.gz GVBHKZCVKBPEJY-UHFFFAOYSA-N -2 0 363.439 2.770 10 0 FFAERL O=C([O-])Cc1cc(I)cc([S-])c1OC(F)F ZINC000575663257 518245407 /nfs/dbraw/zinc/24/54/07/518245407.db2.gz PZTCGOYNTZNDNN-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL O=C([O-])Cc1cc([S-])c(OC(F)F)cc1I ZINC000575663453 518245729 /nfs/dbraw/zinc/24/57/29/518245729.db2.gz VJABLWCEBFNAJI-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL COc1ccc(CCCCCCSC[C@@](O)(CC(=O)[O-])C(=O)[O-])cc1 ZINC000013758261 506954740 /nfs/dbraw/zinc/95/47/40/506954740.db2.gz JCNDJKCLQGXULO-SFHVURJKSA-N -2 0 370.467 2.822 10 0 FFAERL COc1ccc(C([O-])=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000100404928 536561099 /nfs/dbraw/zinc/56/10/99/536561099.db2.gz BSCOJSPXVJOZIR-FOCLMDBBSA-N -2 0 352.346 2.556 10 0 FFAERL O=C([O-])Cc1cc(OC(F)F)c([S-])cc1I ZINC000575663353 518245213 /nfs/dbraw/zinc/24/52/13/518245213.db2.gz SOAWXTXTHHRCKT-UHFFFAOYSA-N -2 0 360.119 2.808 10 0 FFAERL