smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2cc(C(Cl)=Cc3ccccc3)c([N+](=O)[O-])cc2[N+]([O-])=C1c1ccccc1 ZINC000001618581 569031181 /nfs/dbraw/zinc/03/11/81/569031181.db2.gz TZHAJWKTJJMASZ-WOJGMQOQSA-N 0 3 404.809 5.159 40 5 HKBBHN O=[N+]([O-])c1cc2c(cc1C(Cl)=Cc1ccccc1)C([O-])=C(c1ccccc1)[N+]2=O ZINC000001618581 569031182 /nfs/dbraw/zinc/03/11/82/569031182.db2.gz TZHAJWKTJJMASZ-WOJGMQOQSA-N 0 3 404.809 5.159 40 5 HKBBHN O=C1c2cc(C(Cl)=Cc3ccccc3)c([N+](=O)[O-])cc2[N+]([O-])=C1c1ccccc1 ZINC000001618582 569031172 /nfs/dbraw/zinc/03/11/72/569031172.db2.gz TZHAJWKTJJMASZ-WQRHYEAKSA-N 0 3 404.809 5.159 40 5 HKBBHN O=[N+]([O-])c1cc2c(cc1C(Cl)=Cc1ccccc1)C([O-])=C(c1ccccc1)[N+]2=O ZINC000001618582 569031173 /nfs/dbraw/zinc/03/11/73/569031173.db2.gz TZHAJWKTJJMASZ-WQRHYEAKSA-N 0 3 404.809 5.159 40 5 HKBBHN O=C(Sc1ccc2ccccc2c1CN1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000001688842 569031963 /nfs/dbraw/zinc/03/19/63/569031963.db2.gz VXAYBPOEKHAIMI-UHFFFAOYSA-N 0 3 406.507 5.666 40 5 HKBBHN O=C1c2cc(C=C(Cl)c3ccccc3)c([N+](=O)[O-])cc2[N+]([O-])=C1c1ccccc1 ZINC000003845002 568927507 /nfs/dbraw/zinc/92/75/07/568927507.db2.gz NCOSLVMCDCDGJU-PDGQHHTCSA-N 0 3 404.809 5.159 40 5 HKBBHN O=[N+]([O-])c1cc2c(cc1C=C(Cl)c1ccccc1)C([O-])=C(c1ccccc1)[N+]2=O ZINC000003845002 568927509 /nfs/dbraw/zinc/92/75/09/568927509.db2.gz NCOSLVMCDCDGJU-PDGQHHTCSA-N 0 3 404.809 5.159 40 5 HKBBHN COc1ccc2sc3c(C)ccc(NC[C@@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1 ZINC000005553141 557661579 /nfs/dbraw/zinc/66/15/79/557661579.db2.gz PCVVRUHQPLIQBB-LAUBAEHRSA-N 0 3 422.594 5.408 40 5 HKBBHN COc1ccc2sc3c(C)ccc(NC[C@H]4CCCN5CCCC[C@H]45)c3c(=O)c2c1 ZINC000005553144 557661634 /nfs/dbraw/zinc/66/16/34/557661634.db2.gz PCVVRUHQPLIQBB-DYESRHJHSA-N 0 3 422.594 5.408 40 5 HKBBHN CCn1c2ccccc2c2cc(CNCCNc3ccc([N+](=O)[O-])cc3Cl)ccc21 ZINC000006871184 569161310 /nfs/dbraw/zinc/16/13/10/569161310.db2.gz FCLGJCGTBCSNKA-UHFFFAOYSA-N 0 3 422.916 5.578 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3cc(Cl)ccc3Cl)o2)cc1 ZINC000007365265 569235180 /nfs/dbraw/zinc/23/51/80/569235180.db2.gz GXODSHPBOHNGBW-UHFFFAOYSA-N 0 3 406.269 5.363 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3cc(Cl)cc(Cl)c3)o2)cc1 ZINC000007365272 569235140 /nfs/dbraw/zinc/23/51/40/569235140.db2.gz GBEAZUNEBHVHCJ-UHFFFAOYSA-N 0 3 406.269 5.363 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(Cl)cc3Cl)o2)cc1 ZINC000007365345 569235201 /nfs/dbraw/zinc/23/52/01/569235201.db2.gz GEHZOWLDBOUVAM-UHFFFAOYSA-N 0 3 406.269 5.363 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3cccs3)cc2)c(Cl)c1 ZINC000007523962 569245671 /nfs/dbraw/zinc/24/56/71/569245671.db2.gz IIXGDBSDZMIDEC-UHFFFAOYSA-N 0 3 417.918 5.090 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(Cl)cc3)o2)c(Cl)c1 ZINC000007524620 569245669 /nfs/dbraw/zinc/24/56/69/569245669.db2.gz AUUSDPBEIBSLPB-UHFFFAOYSA-N 0 3 406.269 5.363 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3cccc(Cl)c3)o2)c(Cl)c1 ZINC000007524839 569245662 /nfs/dbraw/zinc/24/56/62/569245662.db2.gz DGDSMNKEPOVKNY-UHFFFAOYSA-N 0 3 406.269 5.363 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccc(Cl)cc3)c2)cc1 ZINC000008418410 569001586 /nfs/dbraw/zinc/00/15/86/569001586.db2.gz WYQHFTHLNICGBP-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccc(Cl)cc3)cc2)cc1 ZINC000008418787 569001567 /nfs/dbraw/zinc/00/15/67/569001567.db2.gz GLTYYTKTKUBEIP-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccc(Cl)cc2)cc1 ZINC000008435770 569002908 /nfs/dbraw/zinc/00/29/08/569002908.db2.gz QLYPOJDNZIMRKR-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccccc2Cl)cc1 ZINC000008435772 569002945 /nfs/dbraw/zinc/00/29/45/569002945.db2.gz PZDCCKLTOGOZIE-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccccc3Cl)cc2)cc1 ZINC000008435782 569002948 /nfs/dbraw/zinc/00/29/48/569002948.db2.gz FRBZLCAKIQWXRN-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccccc3Cl)c2)cc1 ZINC000008435794 569002888 /nfs/dbraw/zinc/00/28/88/569002888.db2.gz DJBGNCIUJJPPRJ-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2cc(Cl)ccc2OCc2ccccc2)cc1 ZINC000008436058 569002996 /nfs/dbraw/zinc/00/29/96/569002996.db2.gz AUWCXSLNZYGADM-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN Cc1nn(-c2ccccc2[N+](=O)[O-])c(C)c1[C@@H]1C=C[C@@H](NCc2cccc(Cl)c2)C1 ZINC000008636098 291298082 /nfs/dbraw/zinc/29/80/82/291298082.db2.gz GHDKFGHHIYGTQU-UYAOXDASSA-N 0 3 422.916 5.253 40 5 biogenic,in-vitro HKBBHN O=C1c2cc(C=C(Cl)c3ccccc3)c([N+](=O)[O-])cc2[N+]([O-])=C1c1ccccc1 ZINC000013403300 569413271 /nfs/dbraw/zinc/41/32/71/569413271.db2.gz NCOSLVMCDCDGJU-LDADJPATSA-N 0 3 404.809 5.159 40 5 HKBBHN O=[N+]([O-])c1cc2c(cc1C=C(Cl)c1ccccc1)C([O-])=C(c1ccccc1)[N+]2=O ZINC000013403300 569413273 /nfs/dbraw/zinc/41/32/73/569413273.db2.gz NCOSLVMCDCDGJU-LDADJPATSA-N 0 3 404.809 5.159 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(OCc3ccccc3)cc2)c(Cl)c1 ZINC000016480412 569053729 /nfs/dbraw/zinc/05/37/29/569053729.db2.gz FGFJRABOPJMMGL-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2cccc(OCc3ccccc3)c2)c(Cl)c1 ZINC000016480705 569053789 /nfs/dbraw/zinc/05/37/89/569053789.db2.gz ULUINFJVXJBEDH-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccccc2OCc2ccccc2)c(Cl)c1 ZINC000016480772 569053797 /nfs/dbraw/zinc/05/37/97/569053797.db2.gz QEWAFVQJZLLXBO-UHFFFAOYSA-N 0 3 411.889 5.029 40 5 HKBBHN CCN1CCN(c2ccc3nc4c5ccccc5c(-c5ccc(C)cc5)nn4c3c2)CC1 ZINC000016681645 560861194 /nfs/dbraw/zinc/86/11/94/560861194.db2.gz HEJSUVPUNOYZRB-UHFFFAOYSA-N 0 3 421.548 5.153 40 5 HKBBHN CCOc1c(Cl)cc(Cl)cc1CNCCNc1ccc([N+](=O)[O-])cc1Cl ZINC000016688096 569070473 /nfs/dbraw/zinc/07/04/73/569070473.db2.gz QWAJXEVSFRPQFR-UHFFFAOYSA-N 0 3 418.708 5.155 40 5 HKBBHN O=C(Nc1ccc(CN2CCCCC2)cc1)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000017083155 569272977 /nfs/dbraw/zinc/27/29/77/569272977.db2.gz AAFSVNBKCXCBDR-UHFFFAOYSA-N 0 3 405.454 5.093 40 5 HKBBHN Cc1c(Cl)cccc1-c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000022076823 558986764 /nfs/dbraw/zinc/98/67/64/558986764.db2.gz NUOVJIDFIJGBPW-UHFFFAOYSA-N 0 3 420.296 5.672 40 5 HKBBHN O=[N+]([O-])c1ccc(NCCNCc2ccc(-c3ccc(F)c(Cl)c3)o2)c(Cl)c1 ZINC000022107468 568764810 /nfs/dbraw/zinc/76/48/10/568764810.db2.gz KGSCMOGMBNJTPA-UHFFFAOYSA-N 0 3 424.259 5.502 40 5 HKBBHN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)c1ccc(CN2CCc3ccccc3C2)cc1 ZINC000030945842 568904505 /nfs/dbraw/zinc/90/45/05/568904505.db2.gz SPFZZHWZSUGNLD-UHFFFAOYSA-N 0 3 421.884 5.059 40 5 HKBBHN CCN1CCC[C@@H](NC(=O)c2ccc(Nc3ccnc4cc5ccccc5cc43)cc2)C1 ZINC000031501319 558751113 /nfs/dbraw/zinc/75/11/13/558751113.db2.gz BLQZAHQMWSVYBH-HSZRJFAPSA-N 0 3 424.548 5.346 40 5 HKBBHN CCN1CCC[C@H](NC(=O)c2ccc(Nc3ccnc4cc5ccccc5cc43)cc2)C1 ZINC000031501322 558751161 /nfs/dbraw/zinc/75/11/61/558751161.db2.gz BLQZAHQMWSVYBH-QHCPKHFHSA-N 0 3 424.548 5.346 40 5 HKBBHN