smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2c1Oc1nc(-c3ccc(O)cc3)[n-]c(=O)c1C2 ZINC000006748444 181382652 /nfs/dbraw/zinc/38/26/52/181382652.db2.gz PCPIYFYAYJNKDI-UHFFFAOYSA-N -1 1 322.320 2.848 1 0 DFAFMM CCc1c(C)nc(SCC(=O)N2[C@@H](C)CCC[C@@H]2C)[n-]c1=O ZINC000005021623 181191471 /nfs/dbraw/zinc/19/14/71/181191471.db2.gz AHTZKKXJJJAIHW-QWRGUYRKSA-N -1 1 323.462 2.522 3 0 DFAFMM Cc1ccc2ccc(C(=O)NC(=O)c3ccccc3O)c([O-])c2n1 ZINC000040891587 183146625 /nfs/dbraw/zinc/14/66/25/183146625.db2.gz JBCLBLNCZZPOPM-UHFFFAOYSA-N -1 1 322.320 2.525 1 0 DFAFMM CC(C)CC(=O)NCC[C@@H]1CC(c2ccc([O-])c(F)c2)=NO1 ZINC000042921807 183318395 /nfs/dbraw/zinc/31/83/95/183318395.db2.gz LBQQKNDWRKPEEW-GFCCVEGCSA-N -1 1 308.353 2.577 1 0 DFAFMM COc1ccc([C@@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1OC ZINC000014728327 560225316 /nfs/dbraw/zinc/22/53/16/560225316.db2.gz HRFSSDXPHTZMLA-AWEZNQCLSA-N -1 1 316.309 2.822 1 0 biogenic,in-vitro DFAFMM O=C([O-])c1ccc2[nH]c(-c3cc4ccc(O)cc4oc3=O)nc2c1 ZINC000004370967 181103545 /nfs/dbraw/zinc/10/35/45/181103545.db2.gz BTZWQRDXXRSNHO-UHFFFAOYSA-N -1 1 322.276 2.740 1 0 DFAFMM COc1ccc(CCNC(=O)c2ccc3cccnc3c2[O-])cc1 ZINC000040576857 183104714 /nfs/dbraw/zinc/10/47/14/183104714.db2.gz TVFYZYXFMWSNAX-UHFFFAOYSA-N -1 1 322.364 2.922 1 0 DFAFMM Cn1c(=O)c(C(=O)[O-])c(O)c2cc(Oc3ccccc3)ccc21 ZINC000040867176 183144607 /nfs/dbraw/zinc/14/46/07/183144607.db2.gz JTEHEYWXHYJVNR-UHFFFAOYSA-N -1 1 311.293 2.735 1 0 DFAFMM CCOC(=O)c1c(N)oc2c1c(SC)c([O-])c1ncncc21 ZINC000073240430 191296064 /nfs/dbraw/zinc/29/60/64/191296064.db2.gz LGEUPMUDQVANSY-UHFFFAOYSA-N -1 1 319.342 2.562 1 0 DFAFMM CCOC(=O)c1cnc(-c2ccccc2SCC)[n-]c1=O ZINC000039243756 183015663 /nfs/dbraw/zinc/01/56/63/183015663.db2.gz OEFNZGBOLBRGIB-UHFFFAOYSA-N -1 1 304.371 2.726 1 0 DFAFMM O=C1CCCC[C@H]1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000040877212 183145528 /nfs/dbraw/zinc/14/55/28/183145528.db2.gz ZUGOCKSRLYCPPY-GFCCVEGCSA-N -1 1 321.320 2.959 1 0 DFAFMM Cc1csc([N-]c2nccn3c(-c4cnn(C)c4)cnc23)n1 ZINC000072108540 191037937 /nfs/dbraw/zinc/03/79/37/191037937.db2.gz ZWPVXFBTTOJUSI-UHFFFAOYSA-N -1 1 311.374 2.638 1 0 DFAFMM Clc1ccc2c(Cl)cc3nc(-c4nnn[n-]4)cn3c2c1 ZINC000040465168 183072089 /nfs/dbraw/zinc/07/20/89/183072089.db2.gz OIXLEPVSBTUENH-UHFFFAOYSA-N -1 1 305.128 2.974 1 0 DFAFMM Clc1ccc2c(Cl)cc3nc(-c4nn[n-]n4)cn3c2c1 ZINC000040465168 183072090 /nfs/dbraw/zinc/07/20/90/183072090.db2.gz OIXLEPVSBTUENH-UHFFFAOYSA-N -1 1 305.128 2.974 1 0 DFAFMM COc1cc2oc(-c3ccc(OC)c(N)c3)cc([O-])c-2c(=O)c1 ZINC000040972709 183153739 /nfs/dbraw/zinc/15/37/39/183153739.db2.gz YKKYSLAPXBOCSG-UHFFFAOYSA-N -1 1 313.309 2.765 1 0 DFAFMM COc1cc([O-])c2c(c1)oc(-c1ccc(OC)c(N)c1)cc2=O ZINC000040972709 183153740 /nfs/dbraw/zinc/15/37/40/183153740.db2.gz YKKYSLAPXBOCSG-UHFFFAOYSA-N -1 1 313.309 2.765 1 0 DFAFMM COc1cc(-c2cc([O-])c3c(=O)cccc-3o2)cc(OC)c1O ZINC000040938979 183149531 /nfs/dbraw/zinc/14/95/31/183149531.db2.gz BTTNEDIXDIOSHP-UHFFFAOYSA-N -1 1 314.293 2.888 1 0 DFAFMM COc1cc(-c2cc(=O)c3c([O-])cccc3o2)cc(OC)c1O ZINC000040938979 183149532 /nfs/dbraw/zinc/14/95/32/183149532.db2.gz BTTNEDIXDIOSHP-UHFFFAOYSA-N -1 1 314.293 2.888 1 0 DFAFMM COc1cc([O-])cc2c1C(=O)C[C@H](c1c(O)cccc1O)O2 ZINC000014728096 560225253 /nfs/dbraw/zinc/22/52/53/560225253.db2.gz LUSOAMBDAXTEBX-CQSZACIVSA-N -1 1 302.282 2.519 1 0 biogenic,in-vitro DFAFMM CC(=O)OC/C(C)=C/Cc1c([O-])cc(O)c(C(=O)C(C)C)c1O ZINC000095913715 290907344 /nfs/dbraw/zinc/90/73/44/290907344.db2.gz WHQQRQUYKZUAEE-BJMVGYQFSA-N -1 1 322.357 2.694 1 0 biogenic,in-vitro DFAFMM CCc1c(C)nc(SCC(=O)N2[C@H](C)CCC[C@H]2C)[n-]c1=O ZINC000005021624 181191846 /nfs/dbraw/zinc/19/18/46/181191846.db2.gz AHTZKKXJJJAIHW-GHMZBOCLSA-N -1 1 323.462 2.522 3 0 DFAFMM CC(C)CC(=O)NCC[C@H]1CC(c2ccc([O-])c(F)c2)=NO1 ZINC000042921809 183317926 /nfs/dbraw/zinc/31/79/26/183317926.db2.gz LBQQKNDWRKPEEW-LBPRGKRZSA-N -1 1 308.353 2.577 1 0 DFAFMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)CC(C)(C)[C@H](OC=C=O)C3 ZINC000085643197 560067520 /nfs/dbraw/zinc/06/75/20/560067520.db2.gz HMGRHXZGBHTXBP-OAHLLOKOSA-N -1 1 314.337 2.662 1 0 biogenic,in-vitro DFAFMM COc1cc([O-])c2c(=O)cc(-c3ccc(O)cc3)oc2c1OC ZINC000014757478 571722591 /nfs/dbraw/zinc/72/25/91/571722591.db2.gz FTFPXINQVCVDEY-UHFFFAOYSA-N -1 1 314.293 2.888 1 0 endogenous,in-man DFAFMM Cc1ccc(S(=O)(=O)[N-]c2cccc3c2cnn3C)cc1 ZINC000095560617 185380082 /nfs/dbraw/zinc/38/00/82/185380082.db2.gz GVQOPFJDLGZWOS-UHFFFAOYSA-N -1 1 301.371 2.683 1 0 DFAFMM O=C(NCc1ccc(F)cc1)c1cc(=O)c2cccc(O)c2[n-]1 ZINC000082152551 192362259 /nfs/dbraw/zinc/36/22/59/192362259.db2.gz VTGSJZBOIKPIMF-UHFFFAOYSA-N -1 1 312.300 2.715 1 0 DFAFMM COc1cc(C)c(S(=O)(=O)[N-]c2cccnc2)c(C)c1C ZINC000073333261 191304700 /nfs/dbraw/zinc/30/47/00/191304700.db2.gz PHIMVUSULTUIGQ-UHFFFAOYSA-N -1 1 306.387 2.816 1 0 DFAFMM COc1cc2nc(-c3ccccc3F)[n-]c(=O)c2cc1OC ZINC000005853575 181289758 /nfs/dbraw/zinc/28/97/58/181289758.db2.gz XBRGEODPHAXHBK-UHFFFAOYSA-N -1 1 300.289 2.746 1 0 DFAFMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccc(-c3ccccc3)cc2)N1 ZINC000005819273 181286801 /nfs/dbraw/zinc/28/68/01/181286801.db2.gz FULDKOJTHGXARO-IAGOWNOFSA-N -1 1 319.364 2.765 2 0 DFAFMM O=C1CCCC[C@@H]1S(=O)(=O)[N-]c1cccc(C(F)(F)F)c1 ZINC000040877217 183145679 /nfs/dbraw/zinc/14/56/79/183145679.db2.gz ZUGOCKSRLYCPPY-LBPRGKRZSA-N -1 1 321.320 2.959 1 0 DFAFMM COc1c(Br)c2oc(C)cc([O-])c-2c(=O)c1OC ZINC000066074050 184387242 /nfs/dbraw/zinc/38/72/42/184387242.db2.gz PPAFBIBPQDYPCF-UHFFFAOYSA-N -1 1 315.119 2.587 1 0 DFAFMM COc1c([O-])c2c(=O)cc(C)oc2c(Br)c1OC ZINC000066074050 184387244 /nfs/dbraw/zinc/38/72/44/184387244.db2.gz PPAFBIBPQDYPCF-UHFFFAOYSA-N -1 1 315.119 2.587 1 0 DFAFMM O=C([O-])c1cnn(-c2nc3cc(C(F)(F)F)c(F)cc3[nH]2)c1 ZINC000066128585 184391185 /nfs/dbraw/zinc/39/11/85/184391185.db2.gz OTYMTMJAFGWNSU-UHFFFAOYSA-N -1 1 314.198 2.605 1 0 DFAFMM COc1cc2cc(-c3ccc(O)c(OC)c3)c(=O)oc2cc1[O-] ZINC000073167059 191288603 /nfs/dbraw/zinc/28/86/03/191288603.db2.gz OIWHZVXOTDSTOP-UHFFFAOYSA-N -1 1 314.293 2.888 1 0 DFAFMM O=C1C[C@H](c2ccc3c(c2)OCO3)Oc2cc([O-])cc(O)c21 ZINC000040393043 183061006 /nfs/dbraw/zinc/06/10/06/183061006.db2.gz SCYVPEQZLVCGHG-CYBMUJFWSA-N -1 1 300.266 2.533 1 0 DFAFMM COc1[n-]c(OC)c(C(=O)c2ccc(Cl)cc2)c(=O)c1OC ZINC000049033034 183703740 /nfs/dbraw/zinc/70/37/40/183703740.db2.gz SYBAOEZXSHBOBX-UHFFFAOYSA-N -1 1 323.732 2.697 1 0 DFAFMM COc1cc2occ(-c3ccccc3O)c(=O)c2c([O-])c1OC ZINC000014759034 560225691 /nfs/dbraw/zinc/22/56/91/560225691.db2.gz HVYFRUIBILXVBU-UHFFFAOYSA-N -1 1 314.293 2.888 1 0 biogenic,in-vitro DFAFMM [O-]c1ccc(C2=NO[C@H](c3noc(C(F)(F)F)n3)C2)cc1F ZINC000042924184 183318914 /nfs/dbraw/zinc/31/89/14/183318914.db2.gz VUBBLNMHPOQZNG-VIFPVBQESA-N -1 1 317.198 2.799 1 0 DFAFMM COc1ccccc1Cc1ccc2[nH]cc(C(=O)[O-])c(=O)c2c1 ZINC000043018120 183329017 /nfs/dbraw/zinc/32/90/17/183329017.db2.gz IDUSSWPUHAVXSS-UHFFFAOYSA-N -1 1 309.321 2.826 1 0 DFAFMM COc1ccccc1Cc1ccc2[n-]cc(C(=O)O)c(=O)c2c1 ZINC000043018120 183329020 /nfs/dbraw/zinc/32/90/20/183329020.db2.gz IDUSSWPUHAVXSS-UHFFFAOYSA-N -1 1 309.321 2.826 1 0 DFAFMM COc1ccc(CNC(=O)c2ccc3cccnc3c2[O-])cc1 ZINC000040584408 183105311 /nfs/dbraw/zinc/10/53/11/183105311.db2.gz NOMODOYJJNGELG-UHFFFAOYSA-N -1 1 308.337 2.879 1 0 DFAFMM O=S(=O)([N-]c1ccccc1)c1ccc(O)c2ncccc12 ZINC000064600147 184301222 /nfs/dbraw/zinc/30/12/22/184301222.db2.gz XFKQAZQQRYZUAF-UHFFFAOYSA-N -1 1 300.339 2.741 1 0 DFAFMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccc(-c3ccccc3)cc2)N1 ZINC000005819276 181286734 /nfs/dbraw/zinc/28/67/34/181286734.db2.gz FULDKOJTHGXARO-SJORKVTESA-N -1 1 319.364 2.765 2 0 DFAFMM O=C1C(=C([O-])c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N12 ZINC000006001781 181305117 /nfs/dbraw/zinc/30/51/17/181305117.db2.gz AMPMVHBZCCVDCX-FRQCXROJSA-N -1 1 307.349 2.815 1 0 DFAFMM Cc1ccc2[n-]cc(S(=O)(=O)c3ccc(F)cc3)c(=O)c2c1 ZINC000004903852 181170706 /nfs/dbraw/zinc/17/07/06/181170706.db2.gz XONHKLXBAAAHCO-UHFFFAOYSA-N -1 1 317.341 2.808 3 0 DFAFMM O=c1cc([O-])oc2c3c(n(-c4ccccc4)c(=O)c12)CCCCC3 ZINC000006557739 181354959 /nfs/dbraw/zinc/35/49/59/181354959.db2.gz DBEFATOFCJQNHX-UHFFFAOYSA-N -1 1 323.348 2.918 1 0 DFAFMM O=C(c1ccccc1[O-])n1nnc2cc(C(F)(F)F)ccc21 ZINC000038259431 182996197 /nfs/dbraw/zinc/99/61/97/182996197.db2.gz SQRORWZBFWRVKA-UHFFFAOYSA-N -1 1 307.231 2.844 1 0 DFAFMM CC1(C)C=Cc2c(cc(=O)c3c([O-])cc(CCCO)oc2-3)O1 ZINC000095552214 185379425 /nfs/dbraw/zinc/37/94/25/185379425.db2.gz LSTSJVTZHUDXHI-UHFFFAOYSA-N -1 1 302.326 2.608 1 0 DFAFMM O=C1C(=C([O-])c2ccccc2)C[C@H]2CO[C@H](c3ccccc3)N12 ZINC000006001783 181304774 /nfs/dbraw/zinc/30/47/74/181304774.db2.gz AMPMVHBZCCVDCX-TXPKVOOTSA-N -1 1 307.349 2.815 1 0 DFAFMM O=C1C[C@@H](c2ccc3c(c2)OCO3)Oc2cc([O-])cc(O)c21 ZINC000040393042 183060584 /nfs/dbraw/zinc/06/05/84/183060584.db2.gz SCYVPEQZLVCGHG-ZDUSSCGKSA-N -1 1 300.266 2.533 1 0 DFAFMM COc1ccc([C@@H](N)c2csc([N-]c3ncccn3)n2)cc1 ZINC000061903856 184194172 /nfs/dbraw/zinc/19/41/72/184194172.db2.gz YOVNZHJFQUUKET-CYBMUJFWSA-N -1 1 313.386 2.733 3 0 DFAFMM CCOC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)[n-]c1=O ZINC000039243759 183015915 /nfs/dbraw/zinc/01/59/15/183015915.db2.gz OULGVMCLFUBXPE-UHFFFAOYSA-N -1 1 312.247 2.632 1 0 DFAFMM COc1ccc([N-]S(=O)(=O)c2ccccc2)c(N(C)C)c1 ZINC000005328367 181229638 /nfs/dbraw/zinc/22/96/38/181229638.db2.gz WESSRSHCSVVQRR-UHFFFAOYSA-N -1 1 306.387 2.562 2 0 DFAFMM Cc1cc(C)c2occ(C=C3SC(=O)[N-]C3=O)c(=O)c2c1 ZINC000040380106 183058657 /nfs/dbraw/zinc/05/86/57/183058657.db2.gz PAEYWJUOBJRDBT-VZUCSPMQSA-N -1 1 301.323 2.734 1 0 DFAFMM COc1ccc([C@H](N)c2csc([N-]c3ncccn3)n2)cc1 ZINC000061903855 184193948 /nfs/dbraw/zinc/19/39/48/184193948.db2.gz YOVNZHJFQUUKET-ZDUSSCGKSA-N -1 1 313.386 2.733 3 0 DFAFMM COc1ccc(C(=O)c2cc(OC)c([O-])c(OC)c2)cc1OC ZINC000072124542 191042258 /nfs/dbraw/zinc/04/22/58/191042258.db2.gz UAPQENPDUPBCLH-UHFFFAOYSA-N -1 1 318.325 2.658 1 0 DFAFMM CCOC(=O)c1cnc(-c2cccc(C(F)(F)F)c2)[n-]c1=O ZINC000039243757 183015569 /nfs/dbraw/zinc/01/55/69/183015569.db2.gz CFQXIHFCXPHIBJ-UHFFFAOYSA-N -1 1 312.247 2.632 1 0 DFAFMM COC(=O)c1ccc(NC(=O)c2ccc3cccnc3c2[O-])cc1 ZINC000040576504 183104751 /nfs/dbraw/zinc/10/47/51/183104751.db2.gz MPTGDRSYLYMCIF-UHFFFAOYSA-N -1 1 322.320 2.979 1 0 DFAFMM [O-]c1ccc(C2=NO[C@@H](c3noc(C(F)(F)F)n3)C2)cc1F ZINC000042924187 183319273 /nfs/dbraw/zinc/31/92/73/183319273.db2.gz VUBBLNMHPOQZNG-SECBINFHSA-N -1 1 317.198 2.799 1 0 DFAFMM COc1ccc([C@H]2CC(=O)c3c(O)cc([O-])cc3O2)cc1OC ZINC000014728328 560225321 /nfs/dbraw/zinc/22/53/21/560225321.db2.gz HRFSSDXPHTZMLA-CQSZACIVSA-N -1 1 316.309 2.822 1 0 biogenic,in-vitro DFAFMM