smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1c(Cl)ncnc1[N-]c1cc(F)cc(F)c1 ZINC000050454776 527320033 /nfs/dbraw/zinc/32/00/33/527320033.db2.gz QHVADLQFWNWXQE-UHFFFAOYSA-N -1 3 286.625 3.060 10 5 CGBEHM O=c1cc([O-])c2c(O)c3cc(Cl)cc(Cl)c3[nH]c-2c1 ZINC000027557640 368873033 /nfs/dbraw/zinc/87/30/33/368873033.db2.gz UUZPECDZRGUHLS-UHFFFAOYSA-N -1 3 296.109 3.399 10 5 CGBEHM CCCNc1ncnc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000040596851 174349154 /nfs/dbraw/zinc/34/91/54/174349154.db2.gz QMQJDCXDVKSRNP-UHFFFAOYSA-N -1 3 291.286 3.089 10 5 CGBEHM O=[N+]([O-])c1c(Cl)ncnc1[N-]c1ccc(F)cc1F ZINC000040571526 174338556 /nfs/dbraw/zinc/33/85/56/174338556.db2.gz XENQCFPOIIWENB-UHFFFAOYSA-N -1 3 286.625 3.060 10 5 CGBEHM CCOc1ncnc([N-]c2ccccc2Cl)c1[N+](=O)[O-] ZINC000040648171 174364903 /nfs/dbraw/zinc/36/49/03/174364903.db2.gz SJDGPHHAAFNVFA-UHFFFAOYSA-N -1 3 294.698 3.181 10 5 CGBEHM CCSc1c2cc([N+](=O)[O-])ccc2oc1C(=O)[O-] ZINC000584881549 346720621 /nfs/dbraw/zinc/72/06/21/346720621.db2.gz KWQYJRPUVOPIBQ-UHFFFAOYSA-N -1 3 267.262 3.151 10 5 CGBEHM O=c1cc([O-])c2c(O)c3cc4ccccc4cc3[nH]c-2c1 ZINC000026467763 368860153 /nfs/dbraw/zinc/86/01/53/368860153.db2.gz JXKRPSRYCOPTAI-UHFFFAOYSA-N -1 3 277.279 3.246 10 5 CGBEHM COc1cc(=O)c2c([O-])c3cccc(Cl)c3[nH]c-2c1 ZINC000027556469 368872685 /nfs/dbraw/zinc/87/26/85/368872685.db2.gz RTGNEXLOHCQMLA-UHFFFAOYSA-N -1 3 275.691 3.049 10 5 CGBEHM COc1cc([O-])c2c(c1)[nH]c1c(Cl)cccc1c2=O ZINC000027556469 368872691 /nfs/dbraw/zinc/87/26/91/368872691.db2.gz RTGNEXLOHCQMLA-UHFFFAOYSA-N -1 3 275.691 3.049 10 5 CGBEHM O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccc([O-])cc12 ZINC000002387200 368453153 /nfs/dbraw/zinc/45/31/53/368453153.db2.gz GKCGOBHFOXZJDK-UHFFFAOYSA-N -1 3 283.239 3.074 10 5 in-vitro CGBEHM CC(C)c1cc2n[n-]c(Br)c2c([N+](=O)[O-])c1 ZINC000014985926 276047754 /nfs/dbraw/zinc/04/77/54/276047754.db2.gz YUTOTVVVHDKWNK-UHFFFAOYSA-N -1 3 284.113 3.357 10 5 CGBEHM CC(C)c1cc2[n-]nc(Br)c2c([N+](=O)[O-])c1 ZINC000014985926 276047755 /nfs/dbraw/zinc/04/77/55/276047755.db2.gz YUTOTVVVHDKWNK-UHFFFAOYSA-N -1 3 284.113 3.357 10 5 CGBEHM Cc1cccc([N-]C(=O)c2c(F)cccc2F)c1[N+](=O)[O-] ZINC000039025194 344957274 /nfs/dbraw/zinc/95/72/74/344957274.db2.gz JTWJQFKNYKMGCR-UHFFFAOYSA-N -1 3 292.241 3.434 10 5 CGBEHM O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1)=NCC(=S)[N-]2 ZINC000033848416 344936444 /nfs/dbraw/zinc/93/64/44/344936444.db2.gz GEAUJEFXEUWJQP-UHFFFAOYSA-N -1 3 297.339 3.185 10 5 CGBEHM CC(=O)Oc1cc(=O)c2c([O-])c3ccccc3sc-2c1 ZINC000136593555 346091906 /nfs/dbraw/zinc/09/19/06/346091906.db2.gz GCWBUPTWJIZYCY-UHFFFAOYSA-N -1 3 286.308 3.046 10 5 CGBEHM CCSc1c2ccc([N+](=O)[O-])cc2oc1C(=O)[O-] ZINC000584881417 346720814 /nfs/dbraw/zinc/72/08/14/346720814.db2.gz IKURHKKODFJYFB-UHFFFAOYSA-N -1 3 267.262 3.151 10 5 CGBEHM COc1cccc2c1cc1c3c(cc(OC)c([O-])c32)C(=O)N1 ZINC000014779297 368685732 /nfs/dbraw/zinc/68/57/32/368685732.db2.gz QKAHURDEAZTVNH-UHFFFAOYSA-N -1 3 295.294 3.282 10 5 biogenic,in-vitro CGBEHM Cc1cc(C)cc(Sc2c(C)c[n-]c(=O)c2[N+](=O)[O-])c1 ZINC000005892088 170150719 /nfs/dbraw/zinc/15/07/19/170150719.db2.gz SSTLRZVPJLDOCV-UHFFFAOYSA-N -1 3 290.344 3.360 10 5 CGBEHM CCNc1ncnc([N-]c2ccccc2Cl)c1[N+](=O)[O-] ZINC000040596317 174348790 /nfs/dbraw/zinc/34/87/90/174348790.db2.gz UXZPFAKLVLVBGZ-UHFFFAOYSA-N -1 3 293.714 3.214 10 5 CGBEHM CC(C)c1cc(=S)n(-c2ccc([N+](=O)[O-])cc2)[n-]1 ZINC000052304755 519833639 /nfs/dbraw/zinc/83/36/39/519833639.db2.gz IBIYYSKNXYJZSX-UHFFFAOYSA-N -1 3 263.322 3.193 10 5 CGBEHM O=[N+]([O-])c1cccc(NCc2ccc([O-])c3ncccc23)c1 ZINC000006615211 170219578 /nfs/dbraw/zinc/21/95/78/170219578.db2.gz FDQAAJUZCLJCAG-UHFFFAOYSA-N -1 3 295.298 3.461 10 5 CGBEHM O=c1[n-]ccc(-c2ccc3ccccc3c2)c1[N+](=O)[O-] ZINC000088240827 345758501 /nfs/dbraw/zinc/75/85/01/345758501.db2.gz BMLJPVQOFZQSQT-UHFFFAOYSA-N -1 3 266.256 3.103 10 5 CGBEHM O=[N+]([O-])c1ccc(F)c(F)c1Oc1cccc([O-])c1 ZINC000053165538 527357256 /nfs/dbraw/zinc/35/72/56/527357256.db2.gz OBBJUNOJVROKNU-UHFFFAOYSA-N -1 3 267.187 3.371 10 5 CGBEHM COc1cc2c3c(cc4ccccc4c3c1[O-])NC2=O ZINC000013484719 277395189 /nfs/dbraw/zinc/39/51/89/277395189.db2.gz KBGNBPGXVKPRQI-UHFFFAOYSA-N -1 3 265.268 3.273 10 5 endogenous,in-man CGBEHM Cc1ccc(F)c([N-]c2ncnc(Cl)c2[N+](=O)[O-])c1 ZINC000050454713 524826548 /nfs/dbraw/zinc/82/65/48/524826548.db2.gz GAHRKPLVUGRVRO-UHFFFAOYSA-N -1 3 282.662 3.229 10 5 CGBEHM CCC1CCC(Nc2cc[n-]c(=O)c2[N+](=O)[O-])CC1 ZINC000596088447 347381638 /nfs/dbraw/zinc/38/16/38/347381638.db2.gz OEIYSIRNNQVQHJ-UHFFFAOYSA-N -1 3 265.313 3.076 10 5 CGBEHM COc1c([O-])cc2c3c(cc4ccccc4c31)NC2=O ZINC000001612828 277365010 /nfs/dbraw/zinc/36/50/10/277365010.db2.gz ZEKAIRFOYPDZNC-UHFFFAOYSA-N -1 3 265.268 3.273 10 5 biogenic,in-vitro CGBEHM O=[N+]([O-])c1cc(Cl)ccc1C([O-])=Cc1ccccn1 ZINC000034963928 368983541 /nfs/dbraw/zinc/98/35/41/368983541.db2.gz DFJJLXOAVXRABM-UHFFFAOYSA-N -1 3 276.679 3.069 10 5 CGBEHM CC(C)c1cc(=S)n(-c2cccc([N+](=O)[O-])c2)[n-]1 ZINC000052305183 519833558 /nfs/dbraw/zinc/83/35/58/519833558.db2.gz NMMDSDYXRNLBIG-UHFFFAOYSA-N -1 3 263.322 3.193 10 5 CGBEHM O=C1[N-]C(=O)c2c1c1c3ccccc3[nH]c1c1ccccc21 ZINC000013554105 368657428 /nfs/dbraw/zinc/65/74/28/368657428.db2.gz IUWAGZUDXHNNFN-UHFFFAOYSA-N -1 3 286.290 3.358 10 5 CGBEHM O=[N+]([O-])c1ccccc1C=C([O-])c1ccccc1F ZINC000038125872 344954711 /nfs/dbraw/zinc/95/47/11/344954711.db2.gz LHPJZIQUTHJSBB-UHFFFAOYSA-N -1 3 259.236 3.159 10 5 CGBEHM [O-]c1cc2c3c(nn2CCO)c2ccccc2sc3c1 ZINC000584625589 346697051 /nfs/dbraw/zinc/69/70/51/346697051.db2.gz SHDCRNKDGVVWDN-UHFFFAOYSA-N -1 3 284.340 3.102 10 5 CGBEHM O=[N+]([O-])c1c(Cl)ncnc1[N-]c1ccccc1Cl ZINC000040571315 174338478 /nfs/dbraw/zinc/33/84/78/174338478.db2.gz MVCRRMDEPUEEMH-UHFFFAOYSA-N -1 3 285.090 3.435 10 5 CGBEHM CC(C)Nc1ncnc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000040597450 174349433 /nfs/dbraw/zinc/34/94/33/174349433.db2.gz KMQOGEJWJTYICQ-UHFFFAOYSA-N -1 3 291.286 3.088 10 5 CGBEHM CCCCCCO[N-]C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005951156 170161169 /nfs/dbraw/zinc/16/11/69/170161169.db2.gz VWPIHMPCIYGRNN-UHFFFAOYSA-N -1 3 281.312 3.228 10 5 CGBEHM CC(C)(C)c1cc(=S)n(-c2ccccc2[N+](=O)[O-])[n-]1 ZINC000052304772 519004938 /nfs/dbraw/zinc/00/49/38/519004938.db2.gz YZGNSVQVIRBMQT-UHFFFAOYSA-N -1 3 277.349 3.367 10 5 CGBEHM CCc1c(SC(F)(F)F)cc([O-])cc1[N+](=O)[O-] ZINC000575704922 377978093 /nfs/dbraw/zinc/97/80/93/377978093.db2.gz CPDOKHDIUJZLEC-UHFFFAOYSA-N -1 3 267.228 3.475 10 5 CGBEHM Cc1cccc(Sc2c(C)c[n-]c(=O)c2[N+](=O)[O-])c1 ZINC000005892728 170151062 /nfs/dbraw/zinc/15/10/62/170151062.db2.gz YSMQDOIOUVYOKJ-UHFFFAOYSA-N -1 3 276.317 3.051 10 5 CGBEHM