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(c1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1[O-])N1CCN(CCO)CC1 ZINC000436633025 1068914272 /nfs/dbraw/zinc/91/42/72/1068914272.db2.gz YEBVXFDMHPCJGK-UHFFFAOYSA-N -2 0 450.473 0.851 20 5 JCBDRL CS(=O)(=O)N1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2[O-])CC1 ZINC000436657008 1068917133 /nfs/dbraw/zinc/91/71/33/1068917133.db2.gz SUNXOVVTUSEQLY-UHFFFAOYSA-N -2 0 484.512 0.819 20 5 JCBDRL CCNC(=O)CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2[O-])CC1 ZINC000436745962 1068927365 /nfs/dbraw/zinc/92/73/65/1068927365.db2.gz BUJOAXYVXDKDLT-UHFFFAOYSA-N -2 0 491.526 0.995 20 5 JCBDRL CNC(=O)CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2[O-])CC1 ZINC000436779224 1068929613 /nfs/dbraw/zinc/92/96/13/1068929613.db2.gz UOWHCHUCTLSXKD-UHFFFAOYSA-N -2 0 477.499 0.605 20 5 JCBDRL CN(C)C(=O)CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2[O-])CC1 ZINC000604436449 1067745315 /nfs/dbraw/zinc/74/53/15/1067745315.db2.gz KWOLXNOYMBOZMQ-UHFFFAOYSA-N -2 0 491.526 0.947 20 5 JCBDRL Cn1[n-]c(Br)c2c(=NCC[N-]S(=O)(=O)c3c(F)cccc3[N+](=O)[O-])ncnc1-2 ZINC000729491601 1069458075 /nfs/dbraw/zinc/45/80/75/1069458075.db2.gz OEGOCLWBYQYALP-UHFFFAOYSA-N -2 0 474.272 0.937 20 5 JCBDRL O=c1oc(=O)c2c(NCCOP(=O)([O-])[O-])cc3c(=O)oc(=O)c4c(Br)cc1c2c34 ZINC001168592533 1069444311 /nfs/dbraw/zinc/44/43/11/1069444311.db2.gz UJMLEJXBGZRFQU-UHFFFAOYSA-N -2 0 486.123 0.932 20 5 JCBDRL O=[N+]([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1 ZINC001174477726 1068300918 /nfs/dbraw/zinc/30/09/18/1068300918.db2.gz XOYGPUPOIWZTMH-XNIJJKJLSA-N -2 0 468.319 0.207 20 5 JCBDRL O=[N+]([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)cc1 ZINC001174477827 1068300771 /nfs/dbraw/zinc/30/07/71/1068300771.db2.gz XOYGPUPOIWZTMH-YGSHXTJESA-N -2 0 468.319 0.207 20 5 JCBDRL O=C([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)cc1[N+](=O)[O-] ZINC001174502938 1068300751 /nfs/dbraw/zinc/30/07/51/1068300751.db2.gz OMKYMWFDHAWEKA-XNIJJKJLSA-N -2 0 494.313 0.950 20 5 JCBDRL O=C([O-])c1ccc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1[N+](=O)[O-] ZINC001174503201 1068300569 /nfs/dbraw/zinc/30/05/69/1068300569.db2.gz XZMPHQRASGPJSZ-YNEHKIRRSA-N -3 0 496.329 0.934 20 5 JCBDRL O=C([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@@H]3[C@@H]2O)cc1[N+](=O)[O-] ZINC001174503428 1068300952 /nfs/dbraw/zinc/30/09/52/1068300952.db2.gz OMKYMWFDHAWEKA-QOFRNUMZSA-N -2 0 494.313 0.950 20 5 JCBDRL O=C([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@@H]2O)cc1[N+](=O)[O-] ZINC001174503429 1068300792 /nfs/dbraw/zinc/30/07/92/1068300792.db2.gz OMKYMWFDHAWEKA-QZDOHJIMSA-N -2 0 494.313 0.950 20 5 JCBDRL O=C([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)([O-])O[C@H]23)cc1[N+](=O)[O-] ZINC001174503951 1068300549 /nfs/dbraw/zinc/30/05/49/1068300549.db2.gz PYGUWWVUSDNLNB-QOFRNUMZSA-N -2 0 494.313 0.950 20 5 JCBDRL O=C([O-])c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)([O-])O[C@@H]23)cc1[N+](=O)[O-] ZINC001174503952 1068300652 /nfs/dbraw/zinc/30/06/52/1068300652.db2.gz PYGUWWVUSDNLNB-QZDOHJIMSA-N -2 0 494.313 0.950 20 5 JCBDRL Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)[N-]c1ccc(C(=O)[O-])c([N+](=O)[O-])c1 ZINC001174505132 1068300693 /nfs/dbraw/zinc/30/06/93/1068300693.db2.gz QOTVVJWMUZDSRH-UHFFFAOYSA-N -2 0 450.838 0.977 20 5 JCBDRL O=[N+]([O-])/C=C/c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1 ZINC001175899471 1068324799 /nfs/dbraw/zinc/32/47/99/1068324799.db2.gz WNEHZDBLMJJDEM-GKQKFFBDSA-N -2 0 494.357 0.546 20 5 JCBDRL O=[N+]([O-])/C=C/c1ccc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)cc1 ZINC001175901676 1068324820 /nfs/dbraw/zinc/32/48/20/1068324820.db2.gz WNEHZDBLMJJDEM-JFUPKDNQSA-N -2 0 494.357 0.546 20 5 JCBDRL O=C([O-])c1cc(Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@@H]3[C@@H]2O)cc([N+](=O)[O-])c1 ZINC001176672287 1068359176 /nfs/dbraw/zinc/35/91/76/1068359176.db2.gz IPJIGNYPDXRZBQ-QOFRNUMZSA-N -2 0 494.313 0.950 20 5 JCBDRL O=C([O-])c1cc(Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@@H]2O)cc([N+](=O)[O-])c1 ZINC001176672288 1068359235 /nfs/dbraw/zinc/35/92/35/1068359235.db2.gz IPJIGNYPDXRZBQ-QZDOHJIMSA-N -2 0 494.313 0.950 20 5 JCBDRL O=C([O-])c1cc(Nc2ncnc3c2ncn3[C@@H]2O[C@@H]3CO[P@](=O)([O-])O[C@H]3[C@H]2O)cc([N+](=O)[O-])c1 ZINC001176674305 1068359034 /nfs/dbraw/zinc/35/90/34/1068359034.db2.gz IPJIGNYPDXRZBQ-XNIJJKJLSA-N -2 0 494.313 0.950 20 5 JCBDRL O=C([O-])c1cc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc([N+](=O)[O-])c1 ZINC001176675181 1068359055 /nfs/dbraw/zinc/35/90/55/1068359055.db2.gz UMQBDUMFYDCUAH-YNEHKIRRSA-N -3 0 496.329 0.934 20 5 JCBDRL O=C([O-])c1cc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)([O-])O[C@H]23)cc([N+](=O)[O-])c1 ZINC001176677799 1068359091 /nfs/dbraw/zinc/35/90/91/1068359091.db2.gz ALSKHLNGMNSPOV-QOFRNUMZSA-N -2 0 494.313 0.950 20 5 JCBDRL O=C([O-])c1cc(Nc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H]3O[P@](=O)([O-])O[C@@H]23)cc([N+](=O)[O-])c1 ZINC001176677800 1068359070 /nfs/dbraw/zinc/35/90/70/1068359070.db2.gz ALSKHLNGMNSPOV-QZDOHJIMSA-N -2 0 494.313 0.950 20 5 JCBDRL Nc1cc(Cl)c(S(N)(=O)=O)cc1S(=O)(=O)[N-]c1cc(C(=O)[O-])cc([N+](=O)[O-])c1 ZINC001176679389 1068359105 /nfs/dbraw/zinc/35/91/05/1068359105.db2.gz IIZCRKWDZYSCIG-UHFFFAOYSA-N -2 0 450.838 0.977 20 5 JCBDRL O=[N+]([O-])c1cc(O)cc(Nc2ncnc3c2ncn3[C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c1 ZINC001199815105 1069857832 /nfs/dbraw/zinc/85/78/32/1069857832.db2.gz UXDRVANAJPSQMS-YNEHKIRRSA-N -2 0 468.319 0.941 20 5 JCBDRL