smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(C[NH+]1CCC2(CC[NH2+]C2)CC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000431013219 532503866 /nfs/dbraw/zinc/50/38/66/532503866.db2.gz HYKUHNSYCAAZCL-UHFFFAOYSA-N 2 2 397.273 2.371 20 5 GEBDLP C[NH+](C)C1CC([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)C1 ZINC000594514704 532512707 /nfs/dbraw/zinc/51/27/07/532512707.db2.gz ZSDYELQBFILQKJ-UHFFFAOYSA-N 2 2 375.210 2.382 20 5 GEBDLP CC(C)[N@H+](C)Cc1nn(-c2cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn2)c2c1CC[NH2+]C2 ZINC001164679829 719637167 /nfs/dbraw/zinc/63/71/67/719637167.db2.gz OMAYXGCKLUXQOF-VQHVLOKHSA-N 3 2 399.499 2.194 20 5 GEBDLP CC(C)[N@@H+](C)Cc1nn(-c2cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn2)c2c1CC[NH2+]C2 ZINC001164679829 719637173 /nfs/dbraw/zinc/63/71/73/719637173.db2.gz OMAYXGCKLUXQOF-VQHVLOKHSA-N 3 2 399.499 2.194 20 5 GEBDLP CC(C)[N@H+](C)Cc1nn(-c2cc(/C=C/N(C)C)c([N+](=O)[O-])cn2)c2c1CC[NH2+]C2 ZINC001164679829 719637179 /nfs/dbraw/zinc/63/71/79/719637179.db2.gz OMAYXGCKLUXQOF-VQHVLOKHSA-N 2 2 399.499 2.194 20 5 GEBDLP CC(C)[N@@H+](C)Cc1nn(-c2cc(/C=C/N(C)C)c([N+](=O)[O-])cn2)c2c1CC[NH2+]C2 ZINC001164679829 719637182 /nfs/dbraw/zinc/63/71/82/719637182.db2.gz OMAYXGCKLUXQOF-VQHVLOKHSA-N 2 2 399.499 2.194 20 5 GEBDLP O=[N+]([O-])c1cc(I)cc(C[NH2+]CCC[NH+]2CCC2)c1 ZINC000569708760 532705304 /nfs/dbraw/zinc/70/53/04/532705304.db2.gz RZXCNRCEWJPFFO-UHFFFAOYSA-N 2 2 375.210 2.385 20 5 GEBDLP C[N@H+](CCCN1CC[NH+](C)CC1)Cc1cc(Br)c([N+](=O)[O-])s1 ZINC000602658442 653199031 /nfs/dbraw/zinc/19/90/31/653199031.db2.gz XTTHVBUOYAIZDJ-UHFFFAOYSA-N 2 2 391.335 2.488 20 5 GEBDLP C[N@@H+](CCCN1CC[NH+](C)CC1)Cc1cc(Br)c([N+](=O)[O-])s1 ZINC000602658442 653199033 /nfs/dbraw/zinc/19/90/33/653199033.db2.gz XTTHVBUOYAIZDJ-UHFFFAOYSA-N 2 2 391.335 2.488 20 5 GEBDLP [NH3+]Cc1cn([C@H]2CCC[N@H+](Cc3c(Br)cccc3[N+](=O)[O-])C2)nn1 ZINC000841099051 653706250 /nfs/dbraw/zinc/70/62/50/653706250.db2.gz CFIRZAYOZYWKKQ-LBPRGKRZSA-N 2 2 395.261 2.245 20 5 GEBDLP [NH3+]Cc1cn([C@H]2CCC[N@@H+](Cc3c(Br)cccc3[N+](=O)[O-])C2)nn1 ZINC000841099051 653706254 /nfs/dbraw/zinc/70/62/54/653706254.db2.gz CFIRZAYOZYWKKQ-LBPRGKRZSA-N 2 2 395.261 2.245 20 5 GEBDLP NC(=O)[C@H]1CCC[N@@H+]1CCC[NH2+]Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000290801758 532889994 /nfs/dbraw/zinc/88/99/94/532889994.db2.gz FHSPJSBJVOVLDB-CYBMUJFWSA-N 2 2 375.256 2.331 20 5 GEBDLP NC(=O)[C@H]1CCC[N@H+]1CCC[NH2+]Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000290801758 532889995 /nfs/dbraw/zinc/88/99/95/532889995.db2.gz FHSPJSBJVOVLDB-CYBMUJFWSA-N 2 2 375.256 2.331 20 5 GEBDLP CC1(C)C[NH2+]CC[C@H]1[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000420365827 648414715 /nfs/dbraw/zinc/41/47/15/648414715.db2.gz LRROOZUKALQLFE-CYBMUJFWSA-N 2 2 385.262 2.274 20 5 GEBDLP C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]1CCC[NH2+]CC1 ZINC000435613643 532623366 /nfs/dbraw/zinc/62/33/66/532623366.db2.gz CDHICKMZMPHXOB-LLVKDONJSA-N 2 2 385.262 2.370 20 5 GEBDLP C[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]1CCC[NH2+]CC1 ZINC000435613643 532623375 /nfs/dbraw/zinc/62/33/75/532623375.db2.gz CDHICKMZMPHXOB-LLVKDONJSA-N 2 2 385.262 2.370 20 5 GEBDLP NC(=O)[C@@H]1CCC[N@@H+]1CCC[NH2+]Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000290801763 532889762 /nfs/dbraw/zinc/88/97/62/532889762.db2.gz FHSPJSBJVOVLDB-ZDUSSCGKSA-N 2 2 375.256 2.331 20 5 GEBDLP NC(=O)[C@@H]1CCC[N@H+]1CCC[NH2+]Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000290801763 532889764 /nfs/dbraw/zinc/88/97/64/532889764.db2.gz FHSPJSBJVOVLDB-ZDUSSCGKSA-N 2 2 375.256 2.331 20 5 GEBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](Nc3ncc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000373112207 532431910 /nfs/dbraw/zinc/43/19/10/532431910.db2.gz ZIUUENQVWIFUEV-GFCCVEGCSA-N 2 2 384.278 2.333 20 5 GEBDLP C[NH+]1CCC([N@H+]2CC[C@@H](Nc3ncc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000373112207 532431915 /nfs/dbraw/zinc/43/19/15/532431915.db2.gz ZIUUENQVWIFUEV-GFCCVEGCSA-N 2 2 384.278 2.333 20 5 GEBDLP C[NH+]1CCN(C(=O)CC[NH2+]Cc2cc(Cl)cc(Cl)c2[N+](=O)[O-])CC1 ZINC000290928089 532892846 /nfs/dbraw/zinc/89/28/46/532892846.db2.gz RNZKFFYGOHMKCK-UHFFFAOYSA-N 2 2 375.256 2.155 20 5 GEBDLP C[C@H]1CN(c2ncc(Br)cc2[N+](=O)[O-])CC[N@@H+]1C1CC[NH+](C)CC1 ZINC000374253185 532496260 /nfs/dbraw/zinc/49/62/60/532496260.db2.gz FXYPGVBTXHQATE-LBPRGKRZSA-N 2 2 398.305 2.357 20 5 GEBDLP C[C@H]1CN(c2ncc(Br)cc2[N+](=O)[O-])CC[N@H+]1C1CC[NH+](C)CC1 ZINC000374253185 532496265 /nfs/dbraw/zinc/49/62/65/532496265.db2.gz FXYPGVBTXHQATE-LBPRGKRZSA-N 2 2 398.305 2.357 20 5 GEBDLP C[NH+]1CCC([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC1 ZINC000290035750 532870673 /nfs/dbraw/zinc/87/06/73/532870673.db2.gz WDVRLNXYHJHPAD-UHFFFAOYSA-N 2 2 375.210 2.383 20 5 GEBDLP C[N@@H+](Cc1cc(I)cc([N+](=O)[O-])c1)CC1C[NH+](C)C1 ZINC000597206252 532614195 /nfs/dbraw/zinc/61/41/95/532614195.db2.gz NJVPZWNZNBPZPB-UHFFFAOYSA-N 2 2 375.210 2.193 20 5 GEBDLP C[N@H+](Cc1cc(I)cc([N+](=O)[O-])c1)CC1C[NH+](C)C1 ZINC000597206252 532614201 /nfs/dbraw/zinc/61/42/01/532614201.db2.gz NJVPZWNZNBPZPB-UHFFFAOYSA-N 2 2 375.210 2.193 20 5 GEBDLP C[NH+]1CCC([N@@H+]2CC[C@H](Nc3ncc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000373112209 532431186 /nfs/dbraw/zinc/43/11/86/532431186.db2.gz ZIUUENQVWIFUEV-LBPRGKRZSA-N 2 2 384.278 2.333 20 5 GEBDLP C[NH+]1CCC([N@H+]2CC[C@H](Nc3ncc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000373112209 532431190 /nfs/dbraw/zinc/43/11/90/532431190.db2.gz ZIUUENQVWIFUEV-LBPRGKRZSA-N 2 2 384.278 2.333 20 5 GEBDLP C[NH2+]CC1CC[NH+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000430967609 532503307 /nfs/dbraw/zinc/50/33/07/532503307.db2.gz UIRAAURAFABJSW-UHFFFAOYSA-N 2 2 385.262 2.227 20 5 GEBDLP C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@H]1CCC[NH2+]CC1 ZINC000435613645 532623387 /nfs/dbraw/zinc/62/33/87/532623387.db2.gz CDHICKMZMPHXOB-NSHDSACASA-N 2 2 385.262 2.370 20 5 GEBDLP C[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@H]1CCC[NH2+]CC1 ZINC000435613645 532623393 /nfs/dbraw/zinc/62/33/93/532623393.db2.gz CDHICKMZMPHXOB-NSHDSACASA-N 2 2 385.262 2.370 20 5 GEBDLP Cn1c[nH+]cc1[C@@H]1CN(Cc2cc([N+](=O)[O-])ccc2Br)C[C@H]1[NH3+] ZINC000923420873 654451797 /nfs/dbraw/zinc/45/17/97/654451797.db2.gz QGNGLHOIBYGSEA-TZMCWYRMSA-N 2 2 380.246 2.018 20 5 GEBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](NC(=O)C(C)(C)c3ccc([N+](=O)[O-])cc3F)C2)CC1 ZINC000359864827 209195745 /nfs/dbraw/zinc/19/57/45/209195745.db2.gz CXPFSZBYQZUOBU-CQSZACIVSA-N 2 2 392.475 2.296 20 5 GEBDLP C[NH+]1CCC([N@H+]2CC[C@@H](NC(=O)C(C)(C)c3ccc([N+](=O)[O-])cc3F)C2)CC1 ZINC000359864827 209195748 /nfs/dbraw/zinc/19/57/48/209195748.db2.gz CXPFSZBYQZUOBU-CQSZACIVSA-N 2 2 392.475 2.296 20 5 GEBDLP CC1(C)C[NH2+]CC[C@@H]1[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000420365829 648414768 /nfs/dbraw/zinc/41/47/68/648414768.db2.gz LRROOZUKALQLFE-ZDUSSCGKSA-N 2 2 385.262 2.274 20 5 GEBDLP CC(C)[N@H+](C)Cc1nn(-c2cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn2)c2c1CC[NH2+]C2 ZINC001164679828 719635880 /nfs/dbraw/zinc/63/58/80/719635880.db2.gz OMAYXGCKLUXQOF-CLFYSBASSA-N 3 2 399.499 2.194 20 5 GEBDLP CC(C)[N@@H+](C)Cc1nn(-c2cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn2)c2c1CC[NH2+]C2 ZINC001164679828 719635888 /nfs/dbraw/zinc/63/58/88/719635888.db2.gz OMAYXGCKLUXQOF-CLFYSBASSA-N 3 2 399.499 2.194 20 5 GEBDLP CC(C)[N@H+](C)Cc1nn(-c2cc(/C=C\N(C)C)c([N+](=O)[O-])cn2)c2c1CC[NH2+]C2 ZINC001164679828 719635902 /nfs/dbraw/zinc/63/59/02/719635902.db2.gz OMAYXGCKLUXQOF-CLFYSBASSA-N 2 2 399.499 2.194 20 5 GEBDLP CC(C)[N@@H+](C)Cc1nn(-c2cc(/C=C\N(C)C)c([N+](=O)[O-])cn2)c2c1CC[NH2+]C2 ZINC001164679828 719635917 /nfs/dbraw/zinc/63/59/17/719635917.db2.gz OMAYXGCKLUXQOF-CLFYSBASSA-N 2 2 399.499 2.194 20 5 GEBDLP C[N@H+](CCCN1CC[NH+](C)CC1)Cc1ccc(Br)cc1[N+](=O)[O-] ZINC000425422005 648676003 /nfs/dbraw/zinc/67/60/03/648676003.db2.gz OIMXPRGTZBOSHT-UHFFFAOYSA-N 2 2 385.306 2.427 20 5 GEBDLP C[N@@H+](CCCN1CC[NH+](C)CC1)Cc1ccc(Br)cc1[N+](=O)[O-] ZINC000425422005 648676009 /nfs/dbraw/zinc/67/60/09/648676009.db2.gz OIMXPRGTZBOSHT-UHFFFAOYSA-N 2 2 385.306 2.427 20 5 GEBDLP C[C@@H]1CN(c2ncc(Br)cc2[N+](=O)[O-])CC[N@@H+]1C1CC[NH+](C)CC1 ZINC000374253184 532496117 /nfs/dbraw/zinc/49/61/17/532496117.db2.gz FXYPGVBTXHQATE-GFCCVEGCSA-N 2 2 398.305 2.357 20 5 GEBDLP C[C@@H]1CN(c2ncc(Br)cc2[N+](=O)[O-])CC[N@H+]1C1CC[NH+](C)CC1 ZINC000374253184 532496123 /nfs/dbraw/zinc/49/61/23/532496123.db2.gz FXYPGVBTXHQATE-GFCCVEGCSA-N 2 2 398.305 2.357 20 5 GEBDLP O=C(C[N@H+]1CC[C@H]2C[NH2+]C[C@H]2CC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000567111360 532641515 /nfs/dbraw/zinc/64/15/15/532641515.db2.gz XICFFGRPEZUNBJ-TXEJJXNPSA-N 2 2 397.273 2.227 20 5 GEBDLP O=C(C[N@@H+]1CC[C@H]2C[NH2+]C[C@H]2CC1)Nc1ccc([N+](=O)[O-])cc1Br ZINC000567111360 532641520 /nfs/dbraw/zinc/64/15/20/532641520.db2.gz XICFFGRPEZUNBJ-TXEJJXNPSA-N 2 2 397.273 2.227 20 5 GEBDLP [NH3+]Cc1cn([C@@H]2CCC[N@H+](Cc3c(Br)cccc3[N+](=O)[O-])C2)nn1 ZINC000841099050 653706334 /nfs/dbraw/zinc/70/63/34/653706334.db2.gz CFIRZAYOZYWKKQ-GFCCVEGCSA-N 2 2 395.261 2.245 20 5 GEBDLP [NH3+]Cc1cn([C@@H]2CCC[N@@H+](Cc3c(Br)cccc3[N+](=O)[O-])C2)nn1 ZINC000841099050 653706336 /nfs/dbraw/zinc/70/63/36/653706336.db2.gz CFIRZAYOZYWKKQ-GFCCVEGCSA-N 2 2 395.261 2.245 20 5 GEBDLP [NH3+]CCC1CC[NH+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000516188217 532382751 /nfs/dbraw/zinc/38/27/51/532382751.db2.gz XYDVWMZERWCYAA-UHFFFAOYSA-N 2 2 385.262 2.357 20 5 GEBDLP Cn1c[nH+]c(CC[NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)c1 ZINC000459667882 532797526 /nfs/dbraw/zinc/79/75/26/532797526.db2.gz SRFWSSRAHKYYDC-UHFFFAOYSA-N 2 2 386.193 2.265 20 5 GEBDLP