smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc([C@H](Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)n[nH]1 ZINC000057840291 1037203060 /nfs/dbraw/zinc/20/30/60/1037203060.db2.gz PWGCFRLKKSWSDR-OAHLLOKOSA-N 0 1 343.774 3.876 10 5 EHBEMN O=[N+]([O-])c1cc(CN2CCC[C@H]3CCCC[C@H]32)c2c(c1)COCO2 ZINC000246543064 1021443685 /nfs/dbraw/zinc/44/36/85/1021443685.db2.gz BWXRUFHEZFRAFT-CXAGYDPISA-N 0 1 332.400 3.616 10 5 EHBEMN O=[N+]([O-])c1cc(CNCc2cccs2)ccc1Br ZINC000034995822 202283962 /nfs/dbraw/zinc/28/39/62/202283962.db2.gz FNNKDBPXQQTHBW-UHFFFAOYSA-N 0 1 327.203 3.709 10 5 EHBEMN Cc1nc([C@@H](Nc2ccc([N+](=O)[O-])cc2Cl)c2ccccc2)n[nH]1 ZINC000057840296 1037203556 /nfs/dbraw/zinc/20/35/56/1037203556.db2.gz PWGCFRLKKSWSDR-HNNXBMFYSA-N 0 1 343.774 3.876 10 5 EHBEMN COc1ccc([N+](=O)[O-])cc1-c1n[nH]c(-c2cccc(Cl)c2)n1 ZINC000072237781 203183900 /nfs/dbraw/zinc/18/39/00/203183900.db2.gz XSWISYGDLWNODL-UHFFFAOYSA-N 0 1 330.731 3.709 10 5 EHBEMN C[C@@H]1C[C@H](C)CN(Cc2c(Br)cccc2[N+](=O)[O-])C1 ZINC000725263982 563986599 /nfs/dbraw/zinc/98/65/99/563986599.db2.gz ZFIZTGJMBAKQMG-PHIMTYICSA-N 0 1 327.222 3.835 10 5 EHBEMN C[C@H]1C[C@H](C)CN(Cc2c(Br)cccc2[N+](=O)[O-])C1 ZINC000725263983 563986568 /nfs/dbraw/zinc/98/65/68/563986568.db2.gz ZFIZTGJMBAKQMG-QWRGUYRKSA-N 0 1 327.222 3.835 10 5 EHBEMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1C ZINC000005249545 564001414 /nfs/dbraw/zinc/00/14/14/564001414.db2.gz RNWKEAMIFIBEEM-UHFFFAOYSA-N 0 1 340.788 3.666 10 5 EHBEMN COc1ccc(-c2nc(-c3ccc(Cl)cc3)n[nH]2)cc1[N+](=O)[O-] ZINC000072237716 203184421 /nfs/dbraw/zinc/18/44/21/203184421.db2.gz GGEKTQISDKNBEN-UHFFFAOYSA-N 0 1 330.731 3.709 10 5 EHBEMN COc1ccc(-c2n[nH]c(-c3ccc(Cl)cc3)n2)cc1[N+](=O)[O-] ZINC000072237716 203184425 /nfs/dbraw/zinc/18/44/25/203184425.db2.gz GGEKTQISDKNBEN-UHFFFAOYSA-N 0 1 330.731 3.709 10 5 EHBEMN C[C@H]1C[C@H](C)CN(Cc2cc([N+](=O)[O-])ccc2Br)C1 ZINC000675056199 564112093 /nfs/dbraw/zinc/11/20/93/564112093.db2.gz LNLNKJJVSJHXKW-QWRGUYRKSA-N 0 1 327.222 3.835 10 5 EHBEMN Cc1cccc(Nc2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])n1 ZINC000040584712 213355047 /nfs/dbraw/zinc/35/50/47/213355047.db2.gz YTFLPUOIQMEOBF-UHFFFAOYSA-N 0 1 340.318 3.715 10 5 EHBEMN Cc1ccc(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1C ZINC000040586285 213355669 /nfs/dbraw/zinc/35/56/69/213355669.db2.gz ZNIXQZMQUUZWDA-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN Cc1cccc(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])c1C ZINC000040586346 213355385 /nfs/dbraw/zinc/35/53/85/213355385.db2.gz JPQXJFYQTVWEKN-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN Cc1ccnc(Nc2ncnc(NC3CCCCCC3)c2[N+](=O)[O-])c1 ZINC000040588345 213355325 /nfs/dbraw/zinc/35/53/25/213355325.db2.gz SWLWZLMKOQNWGZ-UHFFFAOYSA-N 0 1 342.403 3.967 10 5 EHBEMN O=[N+]([O-])c1cccc(OCc2n[nH]c(-c3ccc(Cl)cc3)n2)c1 ZINC000072236763 216076828 /nfs/dbraw/zinc/07/68/28/216076828.db2.gz WGKOCAMTXJPZEG-UHFFFAOYSA-N 0 1 330.731 3.612 10 5 EHBEMN O=[N+]([O-])c1c(Nc2cccc(Cl)c2)ncnc1Nc1ccccn1 ZINC000040646805 213364376 /nfs/dbraw/zinc/36/43/76/213364376.db2.gz CKCQALMNQPZZMZ-UHFFFAOYSA-N 0 1 342.746 3.920 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccncc2)ncnc1Sc1ccccc1 ZINC000040586403 213354923 /nfs/dbraw/zinc/35/49/23/213354923.db2.gz KYMSMLUUOMFSCX-UHFFFAOYSA-N 0 1 325.353 3.675 10 5 EHBEMN Cc1ccc(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])c(C)c1 ZINC000040586347 213355284 /nfs/dbraw/zinc/35/52/84/213355284.db2.gz HACAVSROKOIYGQ-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN CCc1ccc(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586275 213355402 /nfs/dbraw/zinc/35/54/02/213355402.db2.gz SDJIRFDVQOXZLS-UHFFFAOYSA-N 0 1 336.355 3.829 10 5 EHBEMN Cc1csc(C2CCN(CCOc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000156781568 1030014995 /nfs/dbraw/zinc/01/49/95/1030014995.db2.gz DAEXFOWATMOVGV-UHFFFAOYSA-N 0 1 347.440 3.618 10 5 EHBEMN Cc1cc(C)cc(Oc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])c1 ZINC000040582474 213353829 /nfs/dbraw/zinc/35/38/29/213353829.db2.gz VMSOVDFTGZOUAG-UHFFFAOYSA-N 0 1 337.339 3.933 10 5 EHBEMN COc1ccc2nc(SCc3ncc(C)c([N+](=O)[O-])c3C)[nH]c2c1 ZINC000022056172 212273927 /nfs/dbraw/zinc/27/39/27/212273927.db2.gz PYVDAEPDIQMNEV-UHFFFAOYSA-N 0 1 344.396 3.784 10 5 in-vitro EHBEMN Cc1ccc(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])c(C)c1 ZINC000040621023 213360127 /nfs/dbraw/zinc/36/01/27/213360127.db2.gz BSOGTXJOAAAVSH-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN Cc1ccnc(Nc2ncnc(NC3CCCCC3)c2[N+](=O)[O-])c1 ZINC000040588166 213354652 /nfs/dbraw/zinc/35/46/52/213354652.db2.gz TWAPLYZIDFDJQG-UHFFFAOYSA-N 0 1 328.376 3.576 10 5 EHBEMN CC(C)CN(CC(C)C)c1ncnc(Nc2ccncc2)c1[N+](=O)[O-] ZINC000040586332 213355660 /nfs/dbraw/zinc/35/56/60/213355660.db2.gz LRUWZRXEWMZDOY-UHFFFAOYSA-N 0 1 344.419 3.642 10 5 EHBEMN C[C@@H]1C[C@H](C)CN(Cc2cc([N+](=O)[O-])ccc2Br)C1 ZINC000675056198 564112096 /nfs/dbraw/zinc/11/20/96/564112096.db2.gz LNLNKJJVSJHXKW-PHIMTYICSA-N 0 1 327.222 3.835 10 5 EHBEMN C[C@@H]1C[C@H](C)C[N@H+](Cc2cc([N+](=O)[O-])ccc2Br)C1 ZINC000675056198 564112095 /nfs/dbraw/zinc/11/20/95/564112095.db2.gz LNLNKJJVSJHXKW-PHIMTYICSA-N 0 1 327.222 3.835 10 5 EHBEMN Cc1ccc(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])nc1 ZINC000040625561 213361898 /nfs/dbraw/zinc/36/18/98/213361898.db2.gz WROBWGCVZSOINM-UHFFFAOYSA-N 0 1 336.355 3.600 10 5 EHBEMN Cc1ccnc(Nc2ncnc(Nc3ccccc3C)c2[N+](=O)[O-])c1 ZINC000040588250 213355335 /nfs/dbraw/zinc/35/53/35/213355335.db2.gz OZBVKIUCCLPERX-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccccn2)ncnc1Nc1ccccc1Cl ZINC000040646801 213364196 /nfs/dbraw/zinc/36/41/96/213364196.db2.gz ZHQRLFOUXJKYAC-UHFFFAOYSA-N 0 1 342.746 3.920 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccccc2)ncnc1Nc1ccc(Cl)cn1 ZINC000040646972 213363441 /nfs/dbraw/zinc/36/34/41/213363441.db2.gz PCMSAOSCRVWQJA-UHFFFAOYSA-N 0 1 342.746 3.920 10 5 EHBEMN COc1ccc2[nH+]cc(C(=O)[O-])c(Nc3cccc([N+](=O)[O-])c3)c2c1 ZINC000004226223 210146528 /nfs/dbraw/zinc/14/65/28/210146528.db2.gz IFFLFGLARLMSOL-UHFFFAOYSA-N 0 1 339.307 3.593 10 5 EHBEMN Cc1ccc(Sc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586405 213355626 /nfs/dbraw/zinc/35/56/26/213355626.db2.gz RHJMLNZELFTIMH-UHFFFAOYSA-N 0 1 339.380 3.983 10 5 EHBEMN CCN(c1ccccc1)c1ncnc(Nc2ccncc2)c1[N+](=O)[O-] ZINC000040573175 213352825 /nfs/dbraw/zinc/35/28/25/213352825.db2.gz NQYWAHDHTDRNOI-UHFFFAOYSA-N 0 1 336.355 3.681 10 5 EHBEMN O=[N+]([O-])c1c(Nc2cc(F)ccc2F)ncnc1Oc1cccnc1 ZINC000040660438 213365639 /nfs/dbraw/zinc/36/56/39/213365639.db2.gz GHMVJISGXZKPPP-UHFFFAOYSA-N 0 1 345.265 3.594 10 5 EHBEMN Cc1ccc(Nc2ncnc(Nc3cccc(C)n3)c2[N+](=O)[O-])cc1 ZINC000040584705 213355346 /nfs/dbraw/zinc/35/53/46/213355346.db2.gz ZALZMBLUZUWJNT-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN O=[N+]([O-])c1ccc(Cc2nnc(-c3cccc(C(F)(F)F)c3)[nH]2)cc1 ZINC000072236661 216076321 /nfs/dbraw/zinc/07/63/21/216076321.db2.gz WOUKNCOPUAOPHQ-UHFFFAOYSA-N 0 1 348.284 3.990 10 5 EHBEMN C[C@@H]1C[C@@H](C)CN(Cc2c(Br)cccc2[N+](=O)[O-])C1 ZINC000725263981 563986574 /nfs/dbraw/zinc/98/65/74/563986574.db2.gz ZFIZTGJMBAKQMG-GHMZBOCLSA-N 0 1 327.222 3.835 10 5 EHBEMN COc1ccc(CN[C@H]2CCOc3c(C)cccc32)cc1[N+](=O)[O-] ZINC000188954214 1037579301 /nfs/dbraw/zinc/57/93/01/1037579301.db2.gz YUOIBBPPTNZXMZ-HNNXBMFYSA-N 0 1 328.368 3.525 10 5 EHBEMN Cc1ccnc(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])c1 ZINC000040588222 213354676 /nfs/dbraw/zinc/35/46/76/213354676.db2.gz UNHKPDGGKUWZLN-UHFFFAOYSA-N 0 1 336.355 3.600 10 5 EHBEMN Cc1ccc(Oc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1C ZINC000040586492 213355295 /nfs/dbraw/zinc/35/52/95/213355295.db2.gz PANYJDMQOYRMMS-UHFFFAOYSA-N 0 1 337.339 3.933 10 5 EHBEMN Cc1cccnc1Nc1ncnc(NC2CCCCCC2)c1[N+](=O)[O-] ZINC000040626057 213360612 /nfs/dbraw/zinc/36/06/12/213360612.db2.gz ZURGPHDZRYTVLL-UHFFFAOYSA-N 0 1 342.403 3.967 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccncc2)ncnc1Nc1ccc(F)c(F)c1 ZINC000040586473 213355738 /nfs/dbraw/zinc/35/57/38/213355738.db2.gz MPYZMWXTLZPWQO-UHFFFAOYSA-N 0 1 344.281 3.545 10 5 EHBEMN Cc1ccc(Nc2ncnc(Nc3cc(C)ccn3)c2[N+](=O)[O-])cc1 ZINC000040588258 213355252 /nfs/dbraw/zinc/35/52/52/213355252.db2.gz CWNWBJGUSKLUSY-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN O=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1NC1CCCCC1 ZINC000040598452 213357179 /nfs/dbraw/zinc/35/71/79/213357179.db2.gz IAMYUWVATUYXRA-UHFFFAOYSA-N 0 1 348.794 3.921 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccncc2)ncnc1Nc1ccc(F)cc1F ZINC000040586472 213355055 /nfs/dbraw/zinc/35/50/55/213355055.db2.gz KNSIFGNGACIIHP-UHFFFAOYSA-N 0 1 344.281 3.545 10 5 EHBEMN COc1ccc(-c2nc(-c3cccc(Cl)c3)n[nH]2)cc1[N+](=O)[O-] ZINC000072237714 216076082 /nfs/dbraw/zinc/07/60/82/216076082.db2.gz FHKOZLYRSLXBEM-UHFFFAOYSA-N 0 1 330.731 3.709 10 5 EHBEMN COc1ccc(-c2n[nH]c(-c3cccc(Cl)c3)n2)cc1[N+](=O)[O-] ZINC000072237714 216076084 /nfs/dbraw/zinc/07/60/84/216076084.db2.gz FHKOZLYRSLXBEM-UHFFFAOYSA-N 0 1 330.731 3.709 10 5 EHBEMN CCc1ccc(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])cc1 ZINC000040587296 213355289 /nfs/dbraw/zinc/35/52/89/213355289.db2.gz WHXSQNYOHJFUJO-UHFFFAOYSA-N 0 1 336.355 3.829 10 5 EHBEMN O=[N+]([O-])c1cc(CN2CCC[C@@H]3CCCC[C@H]32)c2c(c1)COCO2 ZINC000246543072 1021445248 /nfs/dbraw/zinc/44/52/48/1021445248.db2.gz BWXRUFHEZFRAFT-SUMWQHHRSA-N 0 1 332.400 3.616 10 5 EHBEMN Cc1ccnc(Nc2ncnc(Nc3ccccc3F)c2[N+](=O)[O-])c1 ZINC000040588227 213355316 /nfs/dbraw/zinc/35/53/16/213355316.db2.gz BFWNVZJWGBAZCJ-UHFFFAOYSA-N 0 1 340.318 3.715 10 5 EHBEMN Cc1cc(NC(=O)CN2CCCCCC2)c2ccc3ccccc3c2n1 ZINC000040384395 213294857 /nfs/dbraw/zinc/29/48/57/213294857.db2.gz VPFHJHLDLCOSTD-UHFFFAOYSA-N 0 1 347.462 3.933 10 5 EHBEMN Cc1cc(C)cc(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])c1 ZINC000040582901 213354012 /nfs/dbraw/zinc/35/40/12/213354012.db2.gz NZIBLCVHGHRNEK-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN Cc1cccc(Nc2ncnc(N(C)c3ccccc3)c2[N+](=O)[O-])n1 ZINC000040584642 213355729 /nfs/dbraw/zinc/35/57/29/213355729.db2.gz FCIUFKUXNGLXSM-UHFFFAOYSA-N 0 1 336.355 3.600 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccc(Cl)cn2)ncnc1N1CCCCCC1 ZINC000040610042 213357784 /nfs/dbraw/zinc/35/77/84/213357784.db2.gz WDMORLIOIMFKGI-UHFFFAOYSA-N 0 1 348.794 3.557 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccncc2)ncnc1Nc1ccccc1Cl ZINC000040586385 213355225 /nfs/dbraw/zinc/35/52/25/213355225.db2.gz CNKHHPARXWVDQK-UHFFFAOYSA-N 0 1 342.746 3.920 10 5 EHBEMN Cc1cccc(Nc2ncnc(N3CCc4ccccc43)c2[N+](=O)[O-])n1 ZINC000040584486 213353983 /nfs/dbraw/zinc/35/39/83/213353983.db2.gz XQCQGQQTVYPZRZ-UHFFFAOYSA-N 0 1 348.366 3.526 10 5 EHBEMN Cc1ccc(C)c(Nc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])c1 ZINC000040586289 213355491 /nfs/dbraw/zinc/35/54/91/213355491.db2.gz HUCHXOQCJJVXQA-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN CCc1ccc(Oc2ncnc(Nc3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586489 213355594 /nfs/dbraw/zinc/35/55/94/213355594.db2.gz GSOKNGGEAUZZIM-UHFFFAOYSA-N 0 1 337.339 3.878 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccncc2)ncnc1NC1CCCCCC1 ZINC000040586479 213355619 /nfs/dbraw/zinc/35/56/19/213355619.db2.gz SBHCWNTXHMJLHA-UHFFFAOYSA-N 0 1 328.376 3.658 10 5 EHBEMN Cc1ccc(Nc2ncnc(Nc3ccccn3)c2[N+](=O)[O-])cc1C ZINC000040590069 213355215 /nfs/dbraw/zinc/35/52/15/213355215.db2.gz BAQOTLOXXAOUDZ-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccccc2)ncnc1Nc1cccnc1Cl ZINC000040647978 213363591 /nfs/dbraw/zinc/36/35/91/213363591.db2.gz QFXKNLBDXFPRKW-UHFFFAOYSA-N 0 1 342.746 3.920 10 5 EHBEMN Cc1ccccc1Nc1ncnc(Nc2ncccc2C)c1[N+](=O)[O-] ZINC000040625774 213361067 /nfs/dbraw/zinc/36/10/67/213361067.db2.gz KGRKBGYADMPUMH-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccc(F)c(F)c2)ncnc1Nc1ccccn1 ZINC000040646892 213364339 /nfs/dbraw/zinc/36/43/39/213364339.db2.gz WPWAIJIRHGNVFK-UHFFFAOYSA-N 0 1 344.281 3.545 10 5 EHBEMN O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)ncnc1Nc1ccccn1 ZINC000040646809 213364102 /nfs/dbraw/zinc/36/41/02/213364102.db2.gz FWTHPPCJPVEMOM-UHFFFAOYSA-N 0 1 342.746 3.920 10 5 EHBEMN CCc1ccccc1Nc1ncnc(Nc2ccncc2)c1[N+](=O)[O-] ZINC000040586274 213355392 /nfs/dbraw/zinc/35/53/92/213355392.db2.gz LWPIZJAMCYYOEY-UHFFFAOYSA-N 0 1 336.355 3.829 10 5 EHBEMN C[C@@H]1C[C@@H](C)CN(Cc2cc([N+](=O)[O-])ccc2Br)C1 ZINC000675056197 564112089 /nfs/dbraw/zinc/11/20/89/564112089.db2.gz LNLNKJJVSJHXKW-GHMZBOCLSA-N 0 1 327.222 3.835 10 5 EHBEMN Cc1ccc(Nc2ncnc(Nc3ncccc3C)c2[N+](=O)[O-])cc1 ZINC000040625797 213361793 /nfs/dbraw/zinc/36/17/93/213361793.db2.gz RPKYOEFQSBGQLM-UHFFFAOYSA-N 0 1 336.355 3.884 10 5 EHBEMN O=[N+]([O-])c1c(Nc2cccnc2Cl)ncnc1N1CCCCCC1 ZINC000040610158 213357507 /nfs/dbraw/zinc/35/75/07/213357507.db2.gz SFVKATLTZURFJE-UHFFFAOYSA-N 0 1 348.794 3.557 10 5 EHBEMN