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-])/C=C/c1cc(I)c([O-])c(I)c1 ZINC000043160282 527544796 /nfs/dbraw/zinc/54/47/96/527544796.db2.gz WTIKMBSLXNHSGL-OWOJBTEDSA-N -2 0 415.952 2.699 40 0 HFABRL CC(=O)O[C@]1(C)CCC[C@@]2(C)[C@H]3C[C@H]4CC[C@]3(C(=O)C[C@H]12)[C@@H](C(=O)[O-])[C@H]4C(=O)[O-] ZINC000005004445 557624384 /nfs/dbraw/zinc/62/43/84/557624384.db2.gz NMQIUFBSVGBCNY-IYAPZERQSA-N -2 0 406.475 2.905 40 0 HFABRL O=c1[nH]c2ncccc2c([O-])c1C(c1ccccc1)c1c([O-])c2cccnc2[nH]c1=O ZINC000006622691 557710613 /nfs/dbraw/zinc/71/06/13/557710613.db2.gz YJIBISDKFKXSOP-UHFFFAOYSA-N -2 0 412.405 2.751 40 0 HFABRL O=C([O-])c1nc(C(=O)[O-])c(Br)c(Br)c1Br ZINC000071255589 558896202 /nfs/dbraw/zinc/89/62/02/558896202.db2.gz KJCXXNKDFJEFFS-UHFFFAOYSA-N -2 0 403.808 2.766 40 0 HFABRL CC(=O)O[C@@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4CC[C@]3(C(=O)C[C@@H]21)[C@@H](C(=O)[O-])[C@H]4C(=O)[O-] ZINC000005004448 557624422 /nfs/dbraw/zinc/62/44/22/557624422.db2.gz NMQIUFBSVGBCNY-LSAQXZIQSA-N -2 0 406.475 2.905 40 0 HFABRL O=S(=O)([O-])Oc1c2ccccc2[nH]c1-c1[nH]c2ccccc2c1OS(=O)(=O)[O-] ZINC000022061412 558460849 /nfs/dbraw/zinc/46/08/49/558460849.db2.gz OENFPODHAPSOMQ-UHFFFAOYSA-N -2 0 424.412 2.679 40 0 HFABRL CCc1nnc(C2=C([O-])C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)SC2=N)s1 ZINC000135846301 559288580 /nfs/dbraw/zinc/28/85/80/559288580.db2.gz GBGCOLZVUBBKSE-IEZVZPHUSA-N -2 0 419.484 2.990 40 0 HFABRL CC(=O)O[C@]1(C)CCC[C@]2(C)[C@H]3C[C@H]4CC[C@]3(C(=O)C[C@H]12)[C@@H](C(=O)[O-])[C@H]4C(=O)[O-] ZINC000005004447 557624406 /nfs/dbraw/zinc/62/44/06/557624406.db2.gz NMQIUFBSVGBCNY-XMAWOGRFSA-N -2 0 406.475 2.905 40 0 HFABRL CCOc1cc(Br)c(Br)c(/C=C2\NC(=S)NC2=O)c1O ZINC000003141403 559166224 /nfs/dbraw/zinc/16/62/24/559166224.db2.gz JXXAXBLAYHPWPX-CLTKARDFSA-N -2 0 422.098 2.661 40 0 HFABRL O=C([O-])c1cccc(COc2ccc(/C=C3/NC(=O)[N-]C3=O)cc2Br)c1 ZINC000409047206 560669758 /nfs/dbraw/zinc/66/97/58/560669758.db2.gz NSPMQNXHSSJTQQ-RIYZIHGNSA-N -2 0 417.215 2.907 40 0 HFABRL O=C([O-])CNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2ccncc2)n1 ZINC000328991843 568971663 /nfs/dbraw/zinc/97/16/63/568971663.db2.gz ISMKFNJLYSJTNK-UHFFFAOYSA-N -2 0 406.229 2.635 40 0 HFABRL Cc1ccc(S(=O)(=O)[N-]c2cncnc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000001592743 557275358 /nfs/dbraw/zinc/27/53/58/557275358.db2.gz QOGFHJPBPAWSKX-UHFFFAOYSA-N -2 0 418.500 2.695 40 0 HFABRL COc1cc(/C(=C(\CC(=O)[O-])C(=O)[O-])c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000001711117 557282188 /nfs/dbraw/zinc/28/21/88/557282188.db2.gz WUQVLZGNNLGGKP-CPNJWEJPSA-N -2 0 416.382 2.802 40 0 HFABRL Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2ccc3c(c2)OCO3)c(=O)o1 ZINC000057478260 558943541 /nfs/dbraw/zinc/94/35/41/558943541.db2.gz ZNNZWNSEPBVKNT-UHFFFAOYSA-N -2 0 412.394 2.919 40 0 HFABRL O=C([O-])COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1Cl ZINC000409138958 568509219 /nfs/dbraw/zinc/50/92/19/568509219.db2.gz KLSNDRYLWXAECL-YCRREMRBSA-N -2 0 406.199 2.578 40 0 HFABRL COc1cc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c(C(C)=O)cc1OC ZINC000223256832 568542920 /nfs/dbraw/zinc/54/29/20/568542920.db2.gz KCYQMJLGGHGDMM-UHFFFAOYSA-N -2 0 407.444 2.724 40 0 HFABRL CN(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000001703910 557281926 /nfs/dbraw/zinc/28/19/26/557281926.db2.gz PTHXINLKODANBO-QGZVFWFLSA-N -2 0 414.414 2.507 40 0 HFABRL O=C([O-])c1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])ccc2Br)c1 ZINC000005003574 560620588 /nfs/dbraw/zinc/62/05/88/560620588.db2.gz KFPGTCGOMXZMOS-UHFFFAOYSA-N -3 0 400.206 2.646 40 0 HFABRL O=C([O-])CCCNS(=O)(=O)c1cccc2c(Br)c(C(=O)[O-])sc21 ZINC000073658789 559289729 /nfs/dbraw/zinc/28/97/29/559289729.db2.gz XXKUMXPAJVZWDC-UHFFFAOYSA-N -2 0 422.278 2.505 40 0 HFABRL COc1ccc(C[C@H](C(=O)[O-])[C@H](Cc2ccc(OC)c(OC)c2)C(=O)[O-])cc1OC ZINC000001564830 569072119 /nfs/dbraw/zinc/07/21/19/569072119.db2.gz NCLKBTXJCZVFDN-HOTGVXAUSA-N -2 0 418.442 2.908 40 0 HFABRL Cc1nnc(S/C(=C/c2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])o1 ZINC000408632089 557569844 /nfs/dbraw/zinc/56/98/44/557569844.db2.gz PZVRMKGFEMLBOJ-VZUCSPMQSA-N -2 0 415.221 2.822 40 0 HFABRL COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-])cc1OC ZINC000004777516 557597193 /nfs/dbraw/zinc/59/71/93/557597193.db2.gz XYPPQZKSFVYZLK-XMCHAPAWSA-N -2 0 416.426 2.811 40 0 HFABRL O=C([O-])CNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2cccnc2)n1 ZINC000329071534 568975893 /nfs/dbraw/zinc/97/58/93/568975893.db2.gz ZQSAYFOLXMTLGS-UHFFFAOYSA-N -2 0 406.229 2.635 40 0 HFABRL CN(C(=O)OCc1ccccc1)c1ccc(C(=O)NC(CC(=O)[O-])CC(=O)[O-])cc1 ZINC000001703909 569144802 /nfs/dbraw/zinc/14/48/02/569144802.db2.gz CRYCXKRPCVIKDF-UHFFFAOYSA-N -2 0 414.414 2.507 40 0 HFABRL O=C([O-])c1ccc2c(c1C(=O)[O-])C(=O)OC2(c1ccc(O)cc1)c1ccc(O)cc1 ZINC000003954363 557503631 /nfs/dbraw/zinc/50/36/31/557503631.db2.gz ZGDJEQHIAMZUEK-UHFFFAOYSA-N -2 0 406.346 2.957 40 0 in-vitro HFABRL Cc1nnc(SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C(=O)[O-])[nH]1 ZINC000409193597 560689911 /nfs/dbraw/zinc/68/99/11/560689911.db2.gz HLOJEPMYUSHTAM-VZUCSPMQSA-N -2 0 414.237 2.557 40 0 HFABRL Cc1n[nH]c(SC(=Cc2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])n1 ZINC000006588218 569333470 /nfs/dbraw/zinc/33/34/70/569333470.db2.gz LSRFAHUZLJRIOK-WTKPLQERSA-N -2 0 401.198 2.707 40 0 HFABRL COc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@H](C(=O)[O-])[C@@H]2C(=O)[O-])cc1OC ZINC000001665890 557279473 /nfs/dbraw/zinc/27/94/73/557279473.db2.gz XYPPQZKSFVYZLK-GKCIPKSASA-N -2 0 416.426 2.811 40 0 HFABRL COc1ccc(C[C@@H](C(=O)[O-])[C@H](Cc2ccc(OC)c(OC)c2)C(=O)[O-])cc1OC ZINC000001564828 569072136 /nfs/dbraw/zinc/07/21/36/569072136.db2.gz NCLKBTXJCZVFDN-IYBDPMFKSA-N -2 0 418.442 2.908 40 0 HFABRL Cc1nnc(S/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])o1 ZINC000007603496 569337815 /nfs/dbraw/zinc/33/78/15/569337815.db2.gz RNXGPJQJAIJGFE-OQFOIZHKSA-N -2 0 402.182 2.972 40 0 HFABRL O=C([O-])c1cccc(NC=C2C(=O)[N-]C(=S)N(c3ccc(F)c(Cl)c3)C2=O)c1 ZINC000106589822 569352666 /nfs/dbraw/zinc/35/26/66/569352666.db2.gz YXWAACYBQONSIR-WQLSENKSSA-N -2 0 419.821 2.921 40 0 HFABRL COc1ccc(C(=O)C=C([O-])c2cnc([N-]S(=O)(=O)c3ccccc3)nc2)cc1 ZINC000408527787 557290182 /nfs/dbraw/zinc/29/01/82/557290182.db2.gz CPSFLOUJYFAXOD-UHFFFAOYSA-N -2 0 411.439 2.742 40 0 HFABRL Cc1nnc(S/C(=C\c2cc(Br)c([O-])c([N+](=O)[O-])c2)C(=O)[O-])o1 ZINC000007603824 559253934 /nfs/dbraw/zinc/25/39/34/559253934.db2.gz ALWUOEQMTMEBQV-WTKPLQERSA-N -2 0 402.182 2.972 40 0 HFABRL O=C([O-])c1ccc(/C=C2\SC(=O)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000015223477 569344958 /nfs/dbraw/zinc/34/49/58/569344958.db2.gz NAHAVPSFZDFTGH-ZROIWOOFSA-N -2 0 413.367 2.674 40 0 HFABRL CC(C)(C(=O)[O-])[C@@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc21)C(=O)[O-] ZINC000299817347 568783598 /nfs/dbraw/zinc/78/35/98/568783598.db2.gz XOHVSBZMRVJHQW-KRWDZBQOSA-N -2 0 401.463 2.910 40 0 in-vitro HFABRL CC(C)(C(=O)[O-])[C@H](NC(=O)c1nn(CC2CCCCC2)c2ccccc21)C(=O)[O-] ZINC000299817348 568783600 /nfs/dbraw/zinc/78/36/00/568783600.db2.gz XOHVSBZMRVJHQW-QGZVFWFLSA-N -2 0 401.463 2.910 40 0 in-vitro HFABRL COc1ccc([C@@H]2c3cc(OC)c(OC)cc3C[C@H](C(=O)[O-])[C@@H]2C(=O)[O-])cc1OC ZINC000004777515 557597111 /nfs/dbraw/zinc/59/71/11/557597111.db2.gz XYPPQZKSFVYZLK-KPOBHBOGSA-N -2 0 416.426 2.811 40 0 HFABRL O=C([O-])c1ccc(CNC(=O)CCCCC(=O)NCc2ccc(C(=O)[O-])cc2)cc1 ZINC000005944781 557681867 /nfs/dbraw/zinc/68/18/67/557681867.db2.gz JQMIRCXIBQABEC-UHFFFAOYSA-N -2 0 412.442 2.576 40 0 HFABRL O=C([O-])COc1ccc(C(=O)c2cc(Br)ccc2OCC(=O)[O-])cc1 ZINC000001868549 557293349 /nfs/dbraw/zinc/29/33/49/557293349.db2.gz PTQLZKRWKHXUJU-UHFFFAOYSA-N -2 0 409.188 2.607 40 0 in-vivo HFABRL Cc1cc(NC(=O)c2cc(S(=O)(=O)[N-]c3cccc(C(=O)[O-])c3)cs2)no1 ZINC000013996941 559132625 /nfs/dbraw/zinc/13/26/25/559132625.db2.gz RCIMXHKYTZEFFX-UHFFFAOYSA-N -2 0 407.429 2.796 40 0 HFABRL COc1cc(C(=O)[O-])cc(-c2cc(C(=O)[O-])cc(OC)c2OC(C)=O)c1OC(C)=O ZINC000575419537 569025720 /nfs/dbraw/zinc/02/57/20/569025720.db2.gz FFSYUDWHUYIHLS-UHFFFAOYSA-N -2 0 418.354 2.618 40 0 HFABRL COc1ccc(C[C@@H](C(=O)[O-])[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)[O-])cc1OC ZINC000001564829 569072096 /nfs/dbraw/zinc/07/20/96/569072096.db2.gz NCLKBTXJCZVFDN-HZPDHXFCSA-N -2 0 418.442 2.908 40 0 HFABRL COc1ccc(/C=C\C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc(/C=C\C(=O)[O-])c1 ZINC000005818615 557676294 /nfs/dbraw/zinc/67/62/94/557676294.db2.gz UFLCZTRLBPDORG-LFPVQMOXSA-N -3 0 403.412 2.692 40 0 HFABRL O=C([O-])CNc1nc(Nc2cc(Cl)c([O-])c(Cl)c2)cc(-c2ccccn2)n1 ZINC000329040193 568974205 /nfs/dbraw/zinc/97/42/05/568974205.db2.gz SBDYCOAEZISCER-UHFFFAOYSA-N -2 0 406.229 2.635 40 0 HFABRL O=C(Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc21)c1ccccc1 ZINC000001669797 569143935 /nfs/dbraw/zinc/14/39/35/569143935.db2.gz MYUKRFIIUPXULF-UHFFFAOYSA-N -2 0 407.425 2.586 40 0 HFABRL CC(=O)O[C@@]1(C)CCC[C@@]2(C)[C@H]3C[C@H]4CC[C@]3(C(=O)C[C@H]12)[C@@H](C(=O)[O-])[C@H]4C(=O)[O-] ZINC000005004446 557624389 /nfs/dbraw/zinc/62/43/89/557624389.db2.gz NMQIUFBSVGBCNY-MCEVTWTCSA-N -2 0 406.475 2.905 40 0 HFABRL Cc1cc(NC(=O)c2cc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cs2)no1 ZINC000013996943 558611526 /nfs/dbraw/zinc/61/15/26/558611526.db2.gz FRXOWMPQERMNCL-UHFFFAOYSA-N -2 0 407.429 2.796 40 0 HFABRL O=C([O-])c1cc2c(cc1C(=O)[O-])C(=O)N(N=c1[nH]c3c(cccc3Cl)s1)C2=O ZINC000016430863 558791162 /nfs/dbraw/zinc/79/11/62/558791162.db2.gz PSJFKYTXUYNYQO-UHFFFAOYSA-N -2 0 417.786 2.969 40 0 HFABRL O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4cccnc4)C3=O)o2)cc1 ZINC000006971039 569336728 /nfs/dbraw/zinc/33/67/28/569336728.db2.gz WEHGTUGJKBIDNF-MHWRWJLKSA-N -2 0 403.350 2.706 40 0 HFABRL CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)[O-] ZINC000033788187 569351399 /nfs/dbraw/zinc/35/13/99/569351399.db2.gz NIKHEJDLEOFVDL-RIYZIHGNSA-N -2 0 414.370 2.644 40 0 HFABRL CC(=O)O[C@]12CCC(C(=O)[O-])=CC[C@]13CC[C@H]2[C@@](C)(/C=C/C=C(\C)C(=O)[O-])OC3=O ZINC000028966291 291216319 /nfs/dbraw/zinc/21/63/19/291216319.db2.gz ZPSQWDVEMDWXPJ-HPHAYBORSA-N -2 0 418.442 2.782 40 0 biogenic,in-vitro HFABRL COc1cc(/C(=C(/CC(=O)[O-])C(=O)[O-])c2ccc3c(c2)OCO3)cc(OC)c1OC ZINC000016922767 558809200 /nfs/dbraw/zinc/80/92/00/558809200.db2.gz WUQVLZGNNLGGKP-UYRXBGFRSA-N -2 0 416.382 2.802 40 0 HFABRL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc(I)cc2)c1 ZINC000020304866 560883510 /nfs/dbraw/zinc/88/35/10/560883510.db2.gz PLCIJEXGBXKWML-UHFFFAOYSA-N -2 0 421.187 2.929 40 0 HFABRL COc1cc(/C=C2\NC(=O)[N-]C2=O)cc(Cl)c1OCc1cccc(C(=O)[O-])c1 ZINC000017299852 558826595 /nfs/dbraw/zinc/82/65/95/558826595.db2.gz ZCJISZKXPALHJK-AUWJEWJLSA-N -2 0 402.790 2.806 40 0 HFABRL Cc1cc(=O)n(-c2nc(Nc3ccc(F)c(Cl)c3)nc(-n3[n-]c(C)cc3=O)n2)[n-]1 ZINC000001091069 560556092 /nfs/dbraw/zinc/55/60/92/560556092.db2.gz HFUPJNRTWSVSHO-UHFFFAOYSA-N -2 0 416.804 2.633 40 0 HFABRL CCCCCC(=O)Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(O)c21 ZINC000001627294 557277178 /nfs/dbraw/zinc/27/71/78/557277178.db2.gz BFQOMASDHSHRAN-UHFFFAOYSA-N -2 0 417.461 2.558 40 0 HFABRL COc1ccc([C@H]2c3cc(OC)c(OC)cc3C[C@@H](C(=O)[O-])[C@@H]2C(=O)[O-])cc1OC ZINC000004777517 557597108 /nfs/dbraw/zinc/59/71/08/557597108.db2.gz XYPPQZKSFVYZLK-UAOJZALGSA-N -2 0 416.426 2.811 40 0 HFABRL Cc1nnc(SC(=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])C(=O)[O-])[nH]1 ZINC000035240398 557639576 /nfs/dbraw/zinc/63/95/76/557639576.db2.gz SWJWHKXPFPMGQB-OQFOIZHKSA-N -2 0 401.198 2.707 40 0 HFABRL CC(=O)Cc1c(O)c(C(=O)[O-])c(C)c2c1OC(=O)c1c(C)cc([O-])c(C=O)c1O2 ZINC000004090509 568942014 /nfs/dbraw/zinc/94/20/14/568942014.db2.gz IKCSHXHYFYMCLP-UHFFFAOYSA-N -2 0 400.339 2.682 40 0 biogenic HFABRL Cc1n[nH]c(SC(=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)[O-])n1 ZINC000006588233 569333558 /nfs/dbraw/zinc/33/35/58/569333558.db2.gz LAXRSFNZIUAFLO-OQFOIZHKSA-N -2 0 401.198 2.707 40 0 HFABRL Cc1nn(C(=O)c2ccccc2C(=O)[O-])c(C)c1NC(=O)c1ccccc1C(=O)[O-] ZINC000036640168 569061106 /nfs/dbraw/zinc/06/11/06/569061106.db2.gz CPZYWHXYPAAYNB-UHFFFAOYSA-N -2 0 407.382 2.837 40 0 HFABRL CN(C(=O)OCc1ccccc1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1 ZINC000005599799 569255793 /nfs/dbraw/zinc/25/57/93/569255793.db2.gz PTHXINLKODANBO-KRWDZBQOSA-N -2 0 414.414 2.507 40 0 HFABRL