smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc([N+](=O)[O-])c2c1[C@H](N1CCCCC1)C(C)(C)O2 ZINC000004105242 566859220 /nfs/dbraw/zinc/85/92/20/566859220.db2.gz FQRSRRCCNFUWDY-HNNXBMFYSA-N 0 1 290.363 3.601 50 5 CHBAMN O=[N+]([O-])c1ccccc1Nc1nc(-c2ccccn2)cs1 ZINC000005065266 170063135 /nfs/dbraw/zinc/06/31/35/170063135.db2.gz LATFHWBNXVCGCA-UHFFFAOYSA-N 0 1 298.327 3.857 50 5 CHBAMN O=C(CCC1CCCCC1)Nc1ccc([N+](=O)[O-])cc1O ZINC000008188151 170323435 /nfs/dbraw/zinc/32/34/35/170323435.db2.gz TUEZYRDUXIZDJD-UHFFFAOYSA-N 0 1 292.335 3.599 50 5 CHBAMN Cc1c([C@@H](C)NCc2ccsc2)cccc1[N+](=O)[O-] ZINC000089540478 566982130 /nfs/dbraw/zinc/98/21/30/566982130.db2.gz FUQCNCDHLURYOX-LLVKDONJSA-N 0 1 276.361 3.816 50 5 CHBAMN O=[N+]([O-])c1ccc(-c2nc3ccc(Cl)cc3[nH]2)cc1 ZINC000012999181 567116624 /nfs/dbraw/zinc/11/66/24/567116624.db2.gz QKNRQPCMOBTDIW-UHFFFAOYSA-N 0 1 273.679 3.792 50 5 CHBAMN O=[N+]([O-])c1ccc(Cl)cc1CN1CCCCCC1 ZINC000002811215 1120966073 /nfs/dbraw/zinc/96/60/73/1120966073.db2.gz KHQZSUXWJWCJLL-UHFFFAOYSA-N 0 1 268.744 3.624 50 5 CHBAMN Cc1ccc2c(c1)Nc1c(cc([N+](=O)[O-])cc1[N+](=O)[O-])O2 ZINC000018195814 170747546 /nfs/dbraw/zinc/74/75/46/170747546.db2.gz MDRUVKQDSNPFBG-UHFFFAOYSA-N 0 1 287.231 3.661 50 5 CHBAMN O=[N+]([O-])c1cc(C23CC4CC(CC(C4)C2)C3)ccc1O ZINC000020256427 171111159 /nfs/dbraw/zinc/11/11/59/171111159.db2.gz DPVIOSXCEWUDET-UHFFFAOYSA-N 0 1 273.332 3.768 50 5 CHBAMN CCc1cnccc1[C@@H](C)NCc1cccc([N+](=O)[O-])c1C ZINC000253418334 570385421 /nfs/dbraw/zinc/38/54/21/570385421.db2.gz OEBZTGVWMGLGAQ-CYBMUJFWSA-N 0 1 299.374 3.711 50 5 CHBAMN CC(C)c1n[nH]c(S[C@H](C)c2cccc([N+](=O)[O-])c2)n1 ZINC000012688494 170504157 /nfs/dbraw/zinc/50/41/57/170504157.db2.gz RGTZWXKHHQRYFP-SECBINFHSA-N 0 1 292.364 3.690 50 5 CHBAMN CC(C)c1nc(S[C@H](C)c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000012688494 170504158 /nfs/dbraw/zinc/50/41/58/170504158.db2.gz RGTZWXKHHQRYFP-SECBINFHSA-N 0 1 292.364 3.690 50 5 CHBAMN CC[C@]1(c2ccccc2)NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000023550060 567924110 /nfs/dbraw/zinc/92/41/10/567924110.db2.gz CPJYYDBCWATBAP-IRXDYDNUSA-N 0 1 298.342 3.519 50 5 CHBAMN O=[N+]([O-])c1ccc(Cl)c(CN2CCCCCC2)c1 ZINC000000239420 567925421 /nfs/dbraw/zinc/92/54/21/567925421.db2.gz DJYHGUIYAHULGG-UHFFFAOYSA-N 0 1 268.744 3.624 50 5 CHBAMN O=[N+]([O-])c1cccc(-c2[nH]nc(C(F)(F)F)c2Cl)c1 ZINC000012428903 170487971 /nfs/dbraw/zinc/48/79/71/170487971.db2.gz NZPYUOOFRPFXJV-UHFFFAOYSA-N 0 1 291.616 3.657 50 5 CHBAMN Cc1c([C@H](C)NCc2ccsc2)cccc1[N+](=O)[O-] ZINC000089540480 566982506 /nfs/dbraw/zinc/98/25/06/566982506.db2.gz FUQCNCDHLURYOX-NSHDSACASA-N 0 1 276.361 3.816 50 5 CHBAMN O=[N+]([O-])c1cc(CN2CC[C@H](c3ccccc3)C2)cs1 ZINC000084525544 566883243 /nfs/dbraw/zinc/88/32/43/566883243.db2.gz KBWSGUVSMICQIS-AWEZNQCLSA-N 0 1 288.372 3.646 50 5 CHBAMN O=[N+]([O-])c1ccccc1CNCc1cccc(Cl)c1 ZINC000019797573 567122681 /nfs/dbraw/zinc/12/26/81/567122681.db2.gz CHYVJKDHUYKPTN-UHFFFAOYSA-N 0 1 276.723 3.538 50 5 CHBAMN CCN(Cc1ccccc1)Cc1ccccc1[N+](=O)[O-] ZINC000055292236 1127157284 /nfs/dbraw/zinc/15/72/84/1127157284.db2.gz SDPQLJCNJILAKH-UHFFFAOYSA-N 0 1 270.332 3.617 50 5 CHBAMN Cc1ccc([N+](=O)[O-])c2c1[C@@H](N1CCCCC1)C(C)(C)O2 ZINC000004105243 566860770 /nfs/dbraw/zinc/86/07/70/566860770.db2.gz FQRSRRCCNFUWDY-OAHLLOKOSA-N 0 1 290.363 3.601 50 5 CHBAMN Cc1ccc(-c2cc(-c3ccccc3[N+](=O)[O-])n[nH]2)c(O)c1 ZINC000013126651 567116220 /nfs/dbraw/zinc/11/62/20/567116220.db2.gz ISGWAECIAOMLHH-UHFFFAOYSA-N 0 1 295.298 3.666 50 5 CHBAMN Cc1ccc(O)c(-c2cc(-c3ccccc3[N+](=O)[O-])n[nH]2)c1 ZINC000013126855 567116696 /nfs/dbraw/zinc/11/66/96/567116696.db2.gz AWWJDMCIECLYAS-UHFFFAOYSA-N 0 1 295.298 3.666 50 5 CHBAMN CC[C@@]1(c2ccccc2)NC[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000023550061 567924045 /nfs/dbraw/zinc/92/40/45/567924045.db2.gz CPJYYDBCWATBAP-IAGOWNOFSA-N 0 1 298.342 3.519 50 5 CHBAMN Cc1cc(Nc2cccc([N+](=O)[O-])c2)c2ccccc2n1 ZINC000000303288 567926406 /nfs/dbraw/zinc/92/64/06/567926406.db2.gz MAUAEFRPSLAYFU-UHFFFAOYSA-N 0 1 279.299 3.617 50 5 CHBAMN Cc1n[nH]c(Nc2ccc(Cl)cc2Cl)c1[N+](=O)[O-] ZINC000004730495 170007140 /nfs/dbraw/zinc/00/71/40/170007140.db2.gz ROMLEOUWSYLEIQ-UHFFFAOYSA-N 0 1 287.106 3.677 50 5 CHBAMN O=[N+]([O-])c1cccc(-c2nc3ccc(Cl)cc3[nH]2)c1 ZINC000021005463 171284808 /nfs/dbraw/zinc/28/48/08/171284808.db2.gz QCXADLHRCDNXPB-UHFFFAOYSA-N 0 1 273.679 3.792 50 5 CHBAMN O=[N+]([O-])c1ccccc1Nc1nc(-c2ccncc2)cs1 ZINC000005064758 170063027 /nfs/dbraw/zinc/06/30/27/170063027.db2.gz PWTGCUQAHSEGAV-UHFFFAOYSA-N 0 1 298.327 3.857 50 5 CHBAMN Cc1coc2cc3o/c(=N/O)c4ccccc4c3cc12 ZINC000009531306 170380896 /nfs/dbraw/zinc/38/08/96/170380896.db2.gz JUIHCNVMHHIHIK-WUKNDPDISA-N 0 1 265.268 3.931 50 5 CHBAMN CN(Cc1ccccc1[N+](=O)[O-])[C@H]1CCc2ccccc21 ZINC000022761318 171397823 /nfs/dbraw/zinc/39/78/23/171397823.db2.gz BZSWVSYCGLLRBA-KRWDZBQOSA-N 0 1 282.343 3.714 50 5 CHBAMN O=[N+]([O-])c1ccccc1/C=C/CN1CCc2ccccc2C1 ZINC000023281432 567908910 /nfs/dbraw/zinc/90/89/10/567908910.db2.gz USCLYCOPAFLQHY-WEVVVXLNSA-N 0 1 294.354 3.666 50 5 CHBAMN O=[N+]([O-])c1cccc(C[N@H+]2CCC[C@H]3CCCC[C@H]32)c1 ZINC000000278027 567925972 /nfs/dbraw/zinc/92/59/72/567925972.db2.gz RTZGVAHKUUQAEU-GDBMZVCRSA-N 0 1 274.364 3.749 50 5 CHBAMN O=[N+]([O-])c1ccc(-c2cc(-c3ccccc3)[nH]n2)cc1 ZINC000004017747 570330478 /nfs/dbraw/zinc/33/04/78/570330478.db2.gz KPLRDWVOGANZAD-UHFFFAOYSA-N 0 1 265.272 3.652 50 5 CHBAMN Cc1n[nH]c(Nc2cccc3ccccc32)c1[N+](=O)[O-] ZINC000005012642 170055296 /nfs/dbraw/zinc/05/52/96/170055296.db2.gz MNQMIKAKATWDGI-UHFFFAOYSA-N 0 1 268.276 3.523 50 5 CHBAMN O=[N+]([O-])c1ccccc1Nc1nc(-c2cccnc2)cs1 ZINC000005065346 170062977 /nfs/dbraw/zinc/06/29/77/170062977.db2.gz JLESNICZRSLJKW-UHFFFAOYSA-N 0 1 298.327 3.857 50 5 CHBAMN Cc1ccc(CNCc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000058166887 567171532 /nfs/dbraw/zinc/17/15/32/567171532.db2.gz INDHNFGBXCUEJQ-UHFFFAOYSA-N 0 1 290.750 3.846 50 5 CHBAMN CC(C)c1n[nH]c(S[C@@H](C)c2cccc([N+](=O)[O-])c2)n1 ZINC000012688489 570332088 /nfs/dbraw/zinc/33/20/88/570332088.db2.gz RGTZWXKHHQRYFP-VIFPVBQESA-N 0 1 292.364 3.690 50 5 CHBAMN CC(C)c1nc(S[C@@H](C)c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000012688489 570332093 /nfs/dbraw/zinc/33/20/93/570332093.db2.gz RGTZWXKHHQRYFP-VIFPVBQESA-N 0 1 292.364 3.690 50 5 CHBAMN O=[N+]([O-])c1ccc(-c2[nH]nc(C(F)(F)F)c2Cl)cc1 ZINC000012374673 570262313 /nfs/dbraw/zinc/26/23/13/570262313.db2.gz IPJKUWJDKFEJGM-UHFFFAOYSA-N 0 1 291.616 3.657 50 5 CHBAMN O=[N+]([O-])c1ccc(CN2CC=C(c3ccccc3)CC2)cc1 ZINC000058169386 567171276 /nfs/dbraw/zinc/17/12/76/567171276.db2.gz MIQHTZWWWZEWQI-UHFFFAOYSA-N 0 1 294.354 3.884 50 5 CHBAMN O=[N+]([O-])c1cc(CN2CC[C@@H](c3ccccc3)C2)cs1 ZINC000084525543 566881197 /nfs/dbraw/zinc/88/11/97/566881197.db2.gz KBWSGUVSMICQIS-CQSZACIVSA-N 0 1 288.372 3.646 50 5 CHBAMN CC[C@]1(c2ccccc2)NC[C@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000023550062 567923985 /nfs/dbraw/zinc/92/39/85/567923985.db2.gz CPJYYDBCWATBAP-SJORKVTESA-N 0 1 298.342 3.519 50 5 CHBAMN CC(C)(C)c1cc(O)c([N+](=O)[O-])c(C(C)(C)C)c1 ZINC000019801426 567121917 /nfs/dbraw/zinc/12/19/17/567121917.db2.gz BXZHVNRCHYCYFC-UHFFFAOYSA-N 0 1 251.326 3.895 50 5 CHBAMN Cc1cc(Nc2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1 ZINC000000112335 567923228 /nfs/dbraw/zinc/92/32/28/567923228.db2.gz ATSPISXBGSVNJB-UHFFFAOYSA-N 0 1 293.326 3.925 50 5 CHBAMN Cc1n[nH]c(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000004059777 534849045 /nfs/dbraw/zinc/84/90/45/534849045.db2.gz VSCYTVCSFORZFY-UHFFFAOYSA-N 0 1 287.106 3.677 50 5 CHBAMN CC[C@@]1(c2ccccc2)NC[C@@H](c2ccc([N+](=O)[O-])cc2)O1 ZINC000023550059 567924195 /nfs/dbraw/zinc/92/41/95/567924195.db2.gz CPJYYDBCWATBAP-DLBZAZTESA-N 0 1 298.342 3.519 50 5 CHBAMN O=[N+]([O-])c1ccccc1CNCc1ccc(Cl)cc1 ZINC000019797574 567123513 /nfs/dbraw/zinc/12/35/13/567123513.db2.gz RQKFXHMOMSNFEL-UHFFFAOYSA-N 0 1 276.723 3.538 50 5 CHBAMN O=c1c2cc3ccccc3cc2[nH]c(=S)n1C1CC1 ZINC000000425067 230366037 /nfs/dbraw/zinc/36/60/37/230366037.db2.gz ZMUUKBDYWGVPLN-UHFFFAOYSA-N 0 1 268.341 3.547 50 5 CHBAMN CN(Cc1ccccc1[N+](=O)[O-])[C@@H]1CCc2ccccc21 ZINC000022761314 171397879 /nfs/dbraw/zinc/39/78/79/171397879.db2.gz BZSWVSYCGLLRBA-QGZVFWFLSA-N 0 1 282.343 3.714 50 5 CHBAMN O=C(Cc1cccc([N+](=O)[O-])c1)c1nc2ccccc2s1 ZINC000003326696 567170518 /nfs/dbraw/zinc/17/05/18/567170518.db2.gz HUEZYZAFCBTKJK-UHFFFAOYSA-N 0 1 298.323 3.630 50 5 CHBAMN O=[N+]([O-])c1ccc(-c2csc(Nc3ccncc3)n2)cc1 ZINC000000112976 567923005 /nfs/dbraw/zinc/92/30/05/567923005.db2.gz LETUEAYDMNCUGE-UHFFFAOYSA-N 0 1 298.327 3.857 50 5 CHBAMN O=[N+]([O-])c1ccccc1CN[C@@H]1CCCc2ccccc21 ZINC000000292741 567926235 /nfs/dbraw/zinc/92/62/35/567926235.db2.gz LSFDTNIDCYJSIL-MRXNPFEDSA-N 0 1 282.343 3.762 50 5 CHBAMN CCc1cnccc1[C@H](C)NCc1cccc([N+](=O)[O-])c1C ZINC000253418338 570385266 /nfs/dbraw/zinc/38/52/66/570385266.db2.gz OEBZTGVWMGLGAQ-ZDUSSCGKSA-N 0 1 299.374 3.711 50 5 CHBAMN CN(C)c1c2[nH]c3ccccc3c2nc2ccccc21 ZINC000034508693 566913935 /nfs/dbraw/zinc/91/39/35/566913935.db2.gz JAWKQTZSKKZROU-UHFFFAOYSA-N 0 1 261.328 3.935 50 5 CHBAMN O=[N+]([O-])c1ccccc1CN[C@H]1CCCc2ccccc21 ZINC000000292744 567926262 /nfs/dbraw/zinc/92/62/62/567926262.db2.gz LSFDTNIDCYJSIL-INIZCTEOSA-N 0 1 282.343 3.762 50 5 CHBAMN