smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCN12 ZINC000408568804 559218326 /nfs/dbraw/zinc/21/83/26/559218326.db2.gz UROJUOZTPDVEQM-GNBUJSLZSA-N 0 2 418.280 4.048 40 5 HIBBLN O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCN12 ZINC000408568804 559218328 /nfs/dbraw/zinc/21/83/28/559218328.db2.gz UROJUOZTPDVEQM-GNBUJSLZSA-N 0 2 418.280 4.048 40 5 HIBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2cn(CCOc3ccccc3)c3ccccc23)[nH]1 ZINC000409335538 559247714 /nfs/dbraw/zinc/24/77/14/559247714.db2.gz OUYJHCBOYDUZOZ-ZHACJKMWSA-N 0 2 418.409 4.000 40 5 HIBBLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccccc1[N+](=O)[O-] ZINC000032116636 568945405 /nfs/dbraw/zinc/94/54/05/568945405.db2.gz WCXKEZZFDNCGIA-UHFFFAOYSA-N 0 2 416.025 4.078 40 5 HIBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(-c2ccc(Cl)cc2)o1 ZINC000017091242 569274400 /nfs/dbraw/zinc/27/44/00/569274400.db2.gz NKHYIILRUSRTMX-UHFFFAOYSA-N 0 2 417.830 4.341 40 5 HIBBLN O=C([O-])[C@H]1CS[C@H](c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)[NH2+]1 ZINC000408994490 559235945 /nfs/dbraw/zinc/23/59/45/559235945.db2.gz ZLGRWGYIZLQYDC-IAQYHMDHSA-N 0 2 419.509 4.144 40 5 HIBBLN CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)S2)cc1 ZINC000408771593 560638848 /nfs/dbraw/zinc/63/88/48/560638848.db2.gz ICAWODYDYDNWKM-CQYSBYMNSA-N 0 2 405.863 4.116 40 5 HIBBLN CCc1cc(I)ccc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000005677911 560772023 /nfs/dbraw/zinc/77/20/23/560772023.db2.gz PTMBJERNWDZLSF-UHFFFAOYSA-N 0 2 410.211 4.323 40 5 HIBBLN Cc1cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)ccc1[N+](=O)[O-] ZINC000006233261 569033746 /nfs/dbraw/zinc/03/37/46/569033746.db2.gz CVNNXUFPUPKOGT-UHFFFAOYSA-N 0 2 400.243 4.042 40 5 HIBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000032118628 527459266 /nfs/dbraw/zinc/45/92/66/527459266.db2.gz NDJNNVNYXAXBIN-UHFFFAOYSA-N 0 2 420.661 4.387 40 5 HIBBLN CCOc1c(/C=C2/SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)cccc1OC ZINC000205680503 558970455 /nfs/dbraw/zinc/97/04/55/558970455.db2.gz OYKZMWVRRYNFDX-GZTJUZNOSA-N 0 2 414.439 4.239 40 5 HIBBLN O=C(/C=C/c1ccc(Cl)cc1Cl)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000017089087 569274115 /nfs/dbraw/zinc/27/41/15/569274115.db2.gz HLJGSCQYUBPSBK-QHHAFSJGSA-N 0 2 412.254 4.134 40 5 HIBBLN Cc1c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cccc1[N+](=O)[O-] ZINC000010009736 569394867 /nfs/dbraw/zinc/39/48/67/569394867.db2.gz XVLGGWGXKCJRNU-UHFFFAOYSA-N 0 2 417.468 4.018 40 5 HIBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccc2c(Cl)cccc12 ZINC000408626567 559222036 /nfs/dbraw/zinc/22/20/36/559222036.db2.gz IDQKQGUTXQHULI-UHFFFAOYSA-N 0 2 401.831 4.234 40 5 HIBBLN O=C1S/C(=C/c2cc(Br)cc([N+](=O)[O-])c2O)C(=O)N1c1ccccc1 ZINC000016488348 558794428 /nfs/dbraw/zinc/79/44/28/558794428.db2.gz NLTRJGHSDZJPPH-NTUHNPAUSA-N 0 2 421.228 4.304 40 5 HIBBLN O=C(Nc1ccc(Br)cc1Br)c1cccc([N+](=O)[O-])c1 ZINC000005671420 560772046 /nfs/dbraw/zinc/77/20/46/560772046.db2.gz ZMWAGXQVXPAKNN-UHFFFAOYSA-N 0 2 400.026 4.372 40 5 HIBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1ccc([N+](=O)[O-])cc1Cl ZINC000032118842 527459855 /nfs/dbraw/zinc/45/98/55/527459855.db2.gz LMHALUXQTLTYMJ-UHFFFAOYSA-N 0 2 420.661 4.387 40 5 HIBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(-c2cccc(Cl)c2)o1 ZINC000017091241 569273456 /nfs/dbraw/zinc/27/34/56/569273456.db2.gz XRKZXZGHGWMWNU-UHFFFAOYSA-N 0 2 417.830 4.341 40 5 HIBBLN O=[N+]([O-])c1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1 ZINC000218891843 568935144 /nfs/dbraw/zinc/93/51/44/568935144.db2.gz OHJOUFQPXDIQHC-UHFFFAOYSA-N 0 2 402.042 4.438 40 5 HIBBLN Cc1ccc([N+](=O)[O-])cc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013680194 558854401 /nfs/dbraw/zinc/85/44/01/558854401.db2.gz RJABXURHJSGADI-UHFFFAOYSA-N 0 2 417.468 4.018 40 5 HIBBLN O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(Cl)cc1Cl)[C@H]1CCCN12 ZINC000408568806 559218684 /nfs/dbraw/zinc/21/86/84/559218684.db2.gz UROJUOZTPDVEQM-MLYOOKFZSA-N 0 2 418.280 4.048 40 5 HIBBLN O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(Cl)cc1Cl)[C@H]1CCCN12 ZINC000408568806 559218686 /nfs/dbraw/zinc/21/86/86/559218686.db2.gz UROJUOZTPDVEQM-MLYOOKFZSA-N 0 2 418.280 4.048 40 5 HIBBLN O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CCCN12 ZINC000408568808 557466143 /nfs/dbraw/zinc/46/61/43/557466143.db2.gz UROJUOZTPDVEQM-RMJJICAUSA-N 0 2 418.280 4.048 40 5 HIBBLN O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CCCN12 ZINC000408568808 557466147 /nfs/dbraw/zinc/46/61/47/557466147.db2.gz UROJUOZTPDVEQM-RMJJICAUSA-N 0 2 418.280 4.048 40 5 HIBBLN Cc1ccc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000006234227 569033779 /nfs/dbraw/zinc/03/37/79/569033779.db2.gz CTZUZUGVLGEFHD-UHFFFAOYSA-N 0 2 400.243 4.042 40 5 HIBBLN O=C([O-])[C@@H]1CS[C@@H](c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)[NH2+]1 ZINC000408994493 560663148 /nfs/dbraw/zinc/66/31/48/560663148.db2.gz ZLGRWGYIZLQYDC-NHYWBVRUSA-N 0 2 419.509 4.144 40 5 HIBBLN Cc1c(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c2ccccc2n1Cc1ccccc1F ZINC000409315949 560709372 /nfs/dbraw/zinc/70/93/72/560709372.db2.gz XJSLMGZKJRDAFO-ZHACJKMWSA-N 0 2 420.400 4.417 40 5 HIBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1cccc(OCc2ccccc2)c1 ZINC000017093529 569273775 /nfs/dbraw/zinc/27/37/75/569273775.db2.gz YLBDRJAQGHWSRP-UHFFFAOYSA-N 0 2 423.450 4.006 40 5 HIBBLN O=C([O-])[C@H]1CS[C@@H](c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)[NH2+]1 ZINC000408994487 560663166 /nfs/dbraw/zinc/66/31/66/560663166.db2.gz ZLGRWGYIZLQYDC-ABAIWWIYSA-N 0 2 419.509 4.144 40 5 HIBBLN O=C(/C=C/c1ccc(-c2ccccc2)o1)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000021595994 568467759 /nfs/dbraw/zinc/46/77/59/568467759.db2.gz RIPJCGXCRTYTKK-DHZHZOJOSA-N 0 2 409.423 4.087 40 5 HIBBLN COc1cc(-c2nc(=O)c3c4c(sc3[nH]2)CCCCCC4)cc([N+](=O)[O-])c1O ZINC000006420273 569332126 /nfs/dbraw/zinc/33/21/26/569332126.db2.gz KVIDNPYENLGBMV-UHFFFAOYSA-N 0 2 401.444 4.345 40 5 HIBBLN O=C(/C=C/c1cccc([N+](=O)[O-])c1)NC(=S)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000032118896 527628067 /nfs/dbraw/zinc/62/80/67/527628067.db2.gz BOGTYCUGFDVCBE-SNAWJCMRSA-N 0 2 412.254 4.134 40 5 HIBBLN O=C(NN1C(=O)S/C(=C\c2cccc3ccccc23)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000408759430 559226230 /nfs/dbraw/zinc/22/62/30/559226230.db2.gz DVXWYTOZZCZBJJ-PDGQHHTCSA-N 0 2 419.418 4.129 40 5 HIBBLN CCc1ccc(N[C@H]2NC(=O)/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)S2)cc1 ZINC000408771600 560638868 /nfs/dbraw/zinc/63/88/68/560638868.db2.gz ICAWODYDYDNWKM-ODZYNRFZSA-N 0 2 405.863 4.116 40 5 HIBBLN O=C([O-])[C@@H]1CS[C@H](c2ccc(Sc3nc4ccccc4s3)c([N+](=O)[O-])c2)[NH2+]1 ZINC000408994496 560663131 /nfs/dbraw/zinc/66/31/31/560663131.db2.gz ZLGRWGYIZLQYDC-XHDPSFHLSA-N 0 2 419.509 4.144 40 5 HIBBLN O=C(Cc1cc(C=C(O)c2ccccc2)c([N+](=O)[O-])cc1[N+](=O)[O-])c1ccccc1 ZINC000003844547 568927293 /nfs/dbraw/zinc/92/72/93/568927293.db2.gz RAWVDBOQZCINPP-UHFFFAOYSA-N 0 2 404.378 4.354 40 5 HIBBLN Cc1c(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cccc1[N+](=O)[O-] ZINC000006232904 569033735 /nfs/dbraw/zinc/03/37/35/569033735.db2.gz XXJCFUYZVSCSAJ-UHFFFAOYSA-N 0 2 400.243 4.042 40 5 HIBBLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1cccc([N+](=O)[O-])c1 ZINC000003076188 568853702 /nfs/dbraw/zinc/85/37/02/568853702.db2.gz SQODLRRPOAIFEL-UHFFFAOYSA-N 0 2 416.025 4.078 40 5 HIBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2c(OCc3ccccc3)ccc3ccccc32)[nH]1 ZINC000032689380 527441669 /nfs/dbraw/zinc/44/16/69/527441669.db2.gz WRJXZZWTIBRSQV-QXMHVHEDSA-N 0 2 415.405 4.286 40 5 HIBBLN COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000409327440 560709573 /nfs/dbraw/zinc/70/95/73/560709573.db2.gz UBCOUGKFYKMHSP-RQOWECAXSA-N 0 2 423.469 4.443 40 5 HIBBLN Cc1ccc(S(=O)(=O)[N-]C(=O)OCCc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000005011422 557625379 /nfs/dbraw/zinc/62/53/79/557625379.db2.gz ASKOCMNMOBPFDI-UHFFFAOYSA-N 0 2 420.490 4.354 40 5 HIBBLN O=C1Nc2ccccc2[C@]12[C@H]([N+](=O)[O-])[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCN12 ZINC000408568809 559218345 /nfs/dbraw/zinc/21/83/45/559218345.db2.gz UROJUOZTPDVEQM-XFKSJGNHSA-N 0 2 418.280 4.048 40 5 HIBBLN O=C1Nc2ccccc2[C@]12C([N+](=O)[O-])[C@H](c1ccc(Cl)cc1Cl)[C@@H]1CCCN12 ZINC000408568809 559218347 /nfs/dbraw/zinc/21/83/47/559218347.db2.gz UROJUOZTPDVEQM-XFKSJGNHSA-N 0 2 418.280 4.048 40 5 HIBBLN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(OCc2ccccc2)cc1 ZINC000017093528 569273471 /nfs/dbraw/zinc/27/34/71/569273471.db2.gz NBSCYRVABXPVCB-UHFFFAOYSA-N 0 2 423.450 4.006 40 5 HIBBLN O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000032119034 527459734 /nfs/dbraw/zinc/45/97/34/527459734.db2.gz VEPMKRWHBNTXLW-UHFFFAOYSA-N 0 2 420.661 4.387 40 5 HIBBLN Cc1ccc(C)c(S(=O)(=O)Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000005395376 560578937 /nfs/dbraw/zinc/57/89/37/560578937.db2.gz FRBKMGZRSJATSW-UHFFFAOYSA-N 0 2 401.400 4.074 40 5 HIBBLN O=C(Nc1cc(Br)c(O)c(Br)c1)c1ccc([N+](=O)[O-])cc1 ZINC000003076270 568853687 /nfs/dbraw/zinc/85/36/87/568853687.db2.gz LVRFUGVGEXNQBN-UHFFFAOYSA-N 0 2 416.025 4.078 40 5 HIBBLN