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(c1cccc(O)c1)c1cccc(-c2ccc([O-])c(F)c2)n1 ZINC000082154882 192361733 /nfs/dbraw/zinc/36/17/33/192361733.db2.gz APAAQEJITASAPV-UHFFFAOYSA-N -1 3 309.296 3.530 1 0 DHAFHM COC(=O)c1cccc(-c2ccc3c(ccc([O-])c3C=O)c2)c1 ZINC000146824709 186038697 /nfs/dbraw/zinc/03/86/97/186038697.db2.gz WXSWAZIIQXYJAM-UHFFFAOYSA-N -1 3 306.317 3.812 1 0 DHAFHM CCCCC(C(=O)C(C)C)=C([O-])C(=O)Nc1ccccc1CC ZINC000048553833 563466815 /nfs/dbraw/zinc/46/68/15/563466815.db2.gz AFVMTCSENLGXCN-OAHLLOKOSA-N -1 3 317.429 3.788 1 0 DHAFHM [O-]c1cc(O)ccc1-c1csc(Nc2cccc(O)c2)n1 ZINC000042919855 183318240 /nfs/dbraw/zinc/31/82/40/183318240.db2.gz CSOLXRPVBIYKBS-UHFFFAOYSA-N -1 3 300.339 3.671 1 0 DHAFHM Cc1cc(-c2ccc(C(=O)c3cccc([O-])c3)nc2)ccc1O ZINC000082157046 192362866 /nfs/dbraw/zinc/36/28/66/192362866.db2.gz LQRVZFVKSBBPAZ-UHFFFAOYSA-N -1 3 305.333 3.699 1 0 DHAFHM CN1CCN(c2ccc(Oc3ccc(Cl)cc3[O-])cc2)CC1 ZINC000095603569 185382462 /nfs/dbraw/zinc/38/24/62/185382462.db2.gz MZHIMYOTMBAACU-UHFFFAOYSA-N -1 3 318.804 3.590 1 0 DHAFHM O=C(Nc1nc2ccc(F)cc2s1)Nc1ccccc1[O-] ZINC000040567577 183103769 /nfs/dbraw/zinc/10/37/69/183103769.db2.gz WDPXURLYEJMIFE-UHFFFAOYSA-N -1 3 303.318 3.785 1 0 DHAFHM Cc1cc(-c2csc(C(=O)c3cccc([O-])c3)n2)ccc1O ZINC000064453729 184297529 /nfs/dbraw/zinc/29/75/29/184297529.db2.gz UOTLMAMNCNQZEF-UHFFFAOYSA-N -1 3 311.362 3.761 1 0 DHAFHM C[C@@H](c1cc(=O)[n-]c(NC2CCCC2)n1)c1c(F)cccc1F ZINC000003648141 181043576 /nfs/dbraw/zinc/04/35/76/181043576.db2.gz ITIVZMJXVUFETB-JTQLQIEISA-N -1 3 319.355 3.554 1 0 DHAFHM C/C=C/CC[C@@H]1Cc2cc([O-])c(CCCC)c(O)c2C(=O)O1 ZINC000013380370 560215919 /nfs/dbraw/zinc/21/59/19/560215919.db2.gz RNIKQZXKWIZFHL-MASHWEEQSA-N -1 3 304.386 3.878 1 0 in-vitro DHAFHM [O-]c1cc(O)ccc1-c1csc(Nc2ccccc2O)n1 ZINC000043072066 183334300 /nfs/dbraw/zinc/33/43/00/183334300.db2.gz RWHLSRKHTPKPEQ-UHFFFAOYSA-N -1 3 300.339 3.671 1 0 DHAFHM Nc1ccc2oc(-c3cccc(C(F)(F)F)c3)c([O-])c(=O)c2c1 ZINC000058568462 184122787 /nfs/dbraw/zinc/12/27/87/184122787.db2.gz MBMLJRFLXTUNMO-UHFFFAOYSA-N -1 3 321.254 3.767 1 0 DHAFHM Cc1c([O-])c(C)c2c(c1O)C(=O)C[C@@H](c1c[nH]c3ccccc31)O2 ZINC000058583932 184123357 /nfs/dbraw/zinc/12/33/57/184123357.db2.gz SWSVSHSUWAZWRC-HNNXBMFYSA-N -1 3 323.348 3.902 1 0 DHAFHM CC(C)c1cc(C(=O)N2Cc3ccc(F)cc3C2)c([O-])cc1O ZINC000058580932 184123566 /nfs/dbraw/zinc/12/35/66/184123566.db2.gz KPWQHNKPRDITRE-UHFFFAOYSA-N -1 3 315.344 3.516 1 0 DHAFHM COc1cc2oc(-c3cc(OC)cc(O)c3C)cc2c([O-])c1 ZINC000072179150 191071084 /nfs/dbraw/zinc/07/10/84/191071084.db2.gz SVJMXXOFWBJHRJ-UHFFFAOYSA-N -1 3 300.310 3.837 1 0 DHAFHM Cc1csc2cc(C(=O)[N-]c3nnc(C(C)C)s3)cnc12 ZINC000072323066 191122346 /nfs/dbraw/zinc/12/23/46/191122346.db2.gz AXQZLCJYHXNOFO-UHFFFAOYSA-N -1 3 318.427 3.832 2 0 DHAFHM O=C(NCCCc1ccccc1)c1c([O-])ccc2ccccc21 ZINC000073197277 191291703 /nfs/dbraw/zinc/29/17/03/191291703.db2.gz VRYXOGXPJLVSKI-UHFFFAOYSA-N -1 3 305.377 3.908 1 0 DHAFHM COc1cc2cc3c(c([O-])c2c(OC)c1)C(=O)CC(C)(C)C3 ZINC000005741703 181278939 /nfs/dbraw/zinc/27/89/39/181278939.db2.gz XNTADAJQVRPSJC-UHFFFAOYSA-N -1 3 300.354 3.718 1 0 DHAFHM COc1c(C)c([O-])c(C)c(O)c1C(=O)CCc1ccccc1 ZINC000006068727 181310828 /nfs/dbraw/zinc/31/08/28/181310828.db2.gz HBRYKWADRULLHU-UHFFFAOYSA-N -1 3 300.354 3.539 1 0 DHAFHM [O-]c1cc(O)ccc1-c1n[nH]cc1-c1cccc2cccnc21 ZINC000018043089 182090510 /nfs/dbraw/zinc/09/05/10/182090510.db2.gz RNARQCIJGRDWAK-UHFFFAOYSA-N -1 3 303.321 3.703 1 0 DHAFHM O=C1[N-]C(=O)c2cc(SCc3ccc(Cl)cc3)ccc21 ZINC000095572593 185380413 /nfs/dbraw/zinc/38/04/13/185380413.db2.gz VYULTJIOEVZCSX-UHFFFAOYSA-N -1 3 303.770 3.516 1 0 DHAFHM COc1ccc(OC)c(C(=O)Nc2c([O-])ccc3ccccc32)c1 ZINC000015952484 182026071 /nfs/dbraw/zinc/02/60/71/182026071.db2.gz ZLXUOFMXKOPMRH-UHFFFAOYSA-N -1 3 323.348 3.815 3 0 DHAFHM COc1cc(-c2nnc(-c3c[nH]c4ccccc43)o2)ccc1[O-] ZINC000043065594 183333298 /nfs/dbraw/zinc/33/32/98/183333298.db2.gz NYIICZYVMTWHCC-UHFFFAOYSA-N -1 3 307.309 3.599 1 0 DHAFHM Nc1ccc2oc(-c3ccc(C(F)(F)F)cc3)c([O-])c(=O)c2c1 ZINC000058564020 184122804 /nfs/dbraw/zinc/12/28/04/184122804.db2.gz CMBBVYKKXDTOAQ-UHFFFAOYSA-N -1 3 321.254 3.767 1 0 DHAFHM CCCCC(C(=O)C(C)C)=C([O-])C(=O)Nc1ccccc1CC ZINC000031818849 563441017 /nfs/dbraw/zinc/44/10/17/563441017.db2.gz AFVMTCSENLGXCN-HNNXBMFYSA-N -1 3 317.429 3.788 1 0 DHAFHM Cc1cc(-c2cccc(C(=O)c3cccc([O-])c3)n2)ccc1O ZINC000082148953 192361681 /nfs/dbraw/zinc/36/16/81/192361681.db2.gz NGQMBQMFXPKAJC-UHFFFAOYSA-N -1 3 305.333 3.699 1 0 DHAFHM O=C(c1cccc(O)c1)c1cccc(-c2ccc([O-])cc2F)n1 ZINC000082154861 192362332 /nfs/dbraw/zinc/36/23/32/192362332.db2.gz MBIKQIQHAULMEZ-UHFFFAOYSA-N -1 3 309.296 3.530 1 0 DHAFHM Cc1c([O-])c(C)c2c(c1O)C(=O)C[C@H](c1c[nH]c3ccccc31)O2 ZINC000064361624 184295402 /nfs/dbraw/zinc/29/54/02/184295402.db2.gz SWSVSHSUWAZWRC-OAHLLOKOSA-N -1 3 323.348 3.902 1 0 DHAFHM CSc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1 ZINC000040395366 183060930 /nfs/dbraw/zinc/06/09/30/183060930.db2.gz OEEKEIDVESVSMC-UHFFFAOYSA-N -1 3 309.394 3.820 1 0 DHAFHM Cc1cc(-c2nc(C(=O)c3cccc([O-])c3)cs2)ccc1O ZINC000064448613 184297659 /nfs/dbraw/zinc/29/76/59/184297659.db2.gz HKXZXUGRMUWOHX-UHFFFAOYSA-N -1 3 311.362 3.761 1 0 DHAFHM Cc1cc(-c2ccc(C(=O)c3cccc([O-])c3)cn2)ccc1O ZINC000082153533 192361632 /nfs/dbraw/zinc/36/16/32/192361632.db2.gz OCIAQRGCWHJTRL-UHFFFAOYSA-N -1 3 305.333 3.699 1 0 DHAFHM O=c1cc(-c2cc3ccccc3o2)[n-]c2cc3c(cc12)OCO3 ZINC000042921258 183318295 /nfs/dbraw/zinc/31/82/95/183318295.db2.gz MSYCCBZQUSDSLT-UHFFFAOYSA-N -1 3 305.289 3.670 1 0 DHAFHM CC(=O)Nc1cccc(NC(=O)[N-]c2cc(C(C)(C)C)no2)c1 ZINC000095542211 185379353 /nfs/dbraw/zinc/37/93/53/185379353.db2.gz PXBJRNMJEGSTCM-UHFFFAOYSA-N -1 3 316.361 3.575 1 0 DHAFHM COc1cc2cc(C(=O)c3ccccc3)[nH]c3ccnc(c1[O-])c23 ZINC000095587016 185381681 /nfs/dbraw/zinc/38/16/81/185381681.db2.gz DKIUYQSXDHVEST-UHFFFAOYSA-N -1 3 318.332 3.661 1 0 DHAFHM O=c1nc(-c2ccccn2)[n-]c2sc3c(c21)CCCCCC3 ZINC000096903274 185390548 /nfs/dbraw/zinc/39/05/48/185390548.db2.gz NHSUAHWEMKDLEX-UHFFFAOYSA-N -1 3 311.410 3.706 1 0 DHAFHM COc1c2oc(-c3ccc(O)c(OC)c3OC)cc2ccc1[O-] ZINC000043075111 183334013 /nfs/dbraw/zinc/33/40/13/183334013.db2.gz JPIDUHLSGGDKPQ-UHFFFAOYSA-N -1 3 316.309 3.537 1 0 DHAFHM COc1ccc(C(=S)NCc2cccc(Cl)c2)c([O-])c1 ZINC000058506188 184120885 /nfs/dbraw/zinc/12/08/85/184120885.db2.gz LDQKWFMIFVBIQS-UHFFFAOYSA-N -1 3 307.802 3.520 1 0 DHAFHM COc1ccc(Cl)cc1-c1oc2ccccc2c(=O)c1[O-] ZINC000096923917 185391759 /nfs/dbraw/zinc/39/17/59/185391759.db2.gz IEOQFOLAVDEMEF-UHFFFAOYSA-N -1 3 302.713 3.828 1 0 DHAFHM O=C(c1ccc([O-])cc1)N(c1ccc(O)cc1)c1ccc(O)cc1 ZINC000040428697 183065485 /nfs/dbraw/zinc/06/54/85/183065485.db2.gz JMIDAZZUWFNEOI-UHFFFAOYSA-N -1 3 321.332 3.782 1 0 DHAFHM CC(=O)Nc1ccc(NC(=O)[N-]c2cc(C(C)(C)C)no2)cc1 ZINC000095542210 185379287 /nfs/dbraw/zinc/37/92/87/185379287.db2.gz VMURPNMITRGWDO-UHFFFAOYSA-N -1 3 316.361 3.575 1 0 DHAFHM CC(C)C(=O)Nc1cc(NC(=O)/C=C/c2ccccc2)ccc1[O-] ZINC000096929290 185392311 /nfs/dbraw/zinc/39/23/11/185392311.db2.gz NUPJUHSKXHMONH-DHZHZOJOSA-N -1 3 324.380 3.639 1 0 DHAFHM O=C([N-]c1nnc(-c2ccc(F)cc2)o1)c1ccc(Cl)s1 ZINC000004275961 181091775 /nfs/dbraw/zinc/09/17/75/181091775.db2.gz MMTUNVQFGGDXBS-UHFFFAOYSA-N -1 3 323.736 3.843 1 0 DHAFHM Cc1ccc(Oc2cncc3sc(-c4nnn[n-]4)cc32)cc1 ZINC000040424234 183065135 /nfs/dbraw/zinc/06/51/35/183065135.db2.gz YEIMDRLHFGJVBY-UHFFFAOYSA-N -1 3 309.354 3.577 1 0 DHAFHM CCc1cc(-c2oncc2-c2ccc(O)cc2)c([O-])cc1OC ZINC000066076253 184387279 /nfs/dbraw/zinc/38/72/79/184387279.db2.gz IXWFTPALIKTDEX-UHFFFAOYSA-N -1 3 311.337 3.991 1 0 DHAFHM COc1ccc(-c2cc(-c3ccc(F)cc3)[nH]c(=O)c2[O-])cc1 ZINC000066259591 184399333 /nfs/dbraw/zinc/39/93/33/184399333.db2.gz HOXWPBSKWPOBQZ-UHFFFAOYSA-N -1 3 311.312 3.562 1 0 DHAFHM O=S(=O)([N-]c1ccccc1)c1ccc2[nH]c3ccncc3c2c1 ZINC000040878235 183145467 /nfs/dbraw/zinc/14/54/67/183145467.db2.gz WJZWRVSOXKGPEM-UHFFFAOYSA-N -1 3 323.377 3.517 1 0 DHAFHM O=S(=O)([N-]c1ccccc1)c1ccc2nc3cc[nH]cc-3c2c1 ZINC000040878235 183145470 /nfs/dbraw/zinc/14/54/70/183145470.db2.gz WJZWRVSOXKGPEM-UHFFFAOYSA-N -1 3 323.377 3.517 1 0 DHAFHM Cc1cc(-c2ncc(C(=O)c3cccc([O-])c3)s2)ccc1O ZINC000064448240 184297574 /nfs/dbraw/zinc/29/75/74/184297574.db2.gz GDFMYEFJACGIFR-UHFFFAOYSA-N -1 3 311.362 3.761 1 0 DHAFHM O=S(=O)([N-]c1ccncc1Cl)c1ccc2ccccc2c1 ZINC000003332274 181006731 /nfs/dbraw/zinc/00/67/31/181006731.db2.gz HGYZUGVLEZZJSN-UHFFFAOYSA-N -1 3 318.785 3.689 3 0 DHAFHM CC(C)Oc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1 ZINC000040861229 183144097 /nfs/dbraw/zinc/14/40/97/183144097.db2.gz VLPRKDIQYPABAF-UHFFFAOYSA-N -1 3 321.380 3.886 1 0 DHAFHM COc1cccc2c(-c3ccc([O-])c4c3CCN=C4)ccc(O)c12 ZINC000064390574 184296176 /nfs/dbraw/zinc/29/61/76/184296176.db2.gz QHTXKLBQPFBISL-UHFFFAOYSA-N -1 3 319.360 3.902 1 0 DHAFHM COc1ccc(CCCCCc2cccc3c2C(=O)C(=O)[N-]3)cc1 ZINC000014652112 560224029 /nfs/dbraw/zinc/22/40/29/560224029.db2.gz NTHUKVMZUHUQHG-UHFFFAOYSA-N -1 3 323.392 3.786 1 0 biogenic,in-vitro DHAFHM [O-]c1cc(O)ccc1-c1nnc(-c2ccccc2Cl)s1 ZINC000095589386 185382219 /nfs/dbraw/zinc/38/22/19/185382219.db2.gz WTGWMDGYJWJQKS-UHFFFAOYSA-N -1 3 304.758 3.937 1 0 DHAFHM Cc1cc(O)ccc1-c1cccc(C(=O)c2cccc([O-])c2)n1 ZINC000082149657 192361585 /nfs/dbraw/zinc/36/15/85/192361585.db2.gz CCYYLEZGQWXOQK-UHFFFAOYSA-N -1 3 305.333 3.699 1 0 DHAFHM O=S(=O)([N-]c1ccc2nc3cc[nH]cc-3c2c1)c1ccccc1 ZINC000064454333 184297767 /nfs/dbraw/zinc/29/77/67/184297767.db2.gz ADQPOZMABHTOQI-UHFFFAOYSA-N -1 3 323.377 3.517 1 0 DHAFHM COc1cc2cc3c(c([O-])c2c(O)c1C)C(=O)CC(C)(C)C3 ZINC000069482132 560078439 /nfs/dbraw/zinc/07/84/39/560078439.db2.gz NOYIBFVREAFPIU-UHFFFAOYSA-N -1 3 300.354 3.723 1 0 biogenic,in-vitro DHAFHM CC(=O)OC[C@H](C)CC(=O)c1ccc2c(C)cccc2c1[O-] ZINC000014690042 560224417 /nfs/dbraw/zinc/22/44/17/560224417.db2.gz IEAVPUOPDGFUOO-LLVKDONJSA-N -1 3 300.354 3.626 1 0 biogenic,in-vitro DHAFHM CCCOc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1 ZINC000040860724 183143611 /nfs/dbraw/zinc/14/36/11/183143611.db2.gz MUWSRCCTAYPEEZ-UHFFFAOYSA-N -1 3 321.380 3.887 1 0 DHAFHM COc1ccc(-c2cnc(OC)nc2-c2ccccc2[O-])cc1 ZINC000040874600 183145384 /nfs/dbraw/zinc/14/53/84/183145384.db2.gz KVMYSRZTNSDHRK-UHFFFAOYSA-N -1 3 308.337 3.533 1 0 DHAFHM [O-]c1ccc(-c2nnc(SCc3ccc(Cl)nc3)o2)cc1 ZINC000064448757 184297809 /nfs/dbraw/zinc/29/78/09/184297809.db2.gz CDNLAMBHZVBELA-UHFFFAOYSA-N -1 3 319.773 3.783 1 0 DHAFHM