smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1 ZINC000104731567 1069224609 /nfs/dbraw/zinc/22/46/09/1069224609.db2.gz XYSYYURVIDAJHV-UHFFFAOYSA-N 2 2 401.489 -0.451 20 5 HBBDLP C[C@@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](C[C@@H](C)O)CC3)n2)CC1 ZINC000433771380 1069518260 /nfs/dbraw/zinc/51/82/60/1069518260.db2.gz PKVDVKJVEVOWBP-HZPDHXFCSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](C[C@H](C)O)CC3)n2)CC1 ZINC000433779876 1069519292 /nfs/dbraw/zinc/51/92/92/1069519292.db2.gz PKVDVKJVEVOWBP-HOTGVXAUSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CC[N@@H+](CCO)[C@@H](C)C3)n2)CC[NH+]1CCO ZINC000433780967 1069519250 /nfs/dbraw/zinc/51/92/50/1069519250.db2.gz DIGZLAUASWGAFI-CVEARBPZSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CC[N@H+](CCO)[C@@H](C)C3)n2)CC[NH+]1CCO ZINC000433780967 1069519246 /nfs/dbraw/zinc/51/92/46/1069519246.db2.gz DIGZLAUASWGAFI-CVEARBPZSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CC[NH+](CCO)[C@@H](C)C3)n2)CC[N@H+]1CCO ZINC000433780967 1069519241 /nfs/dbraw/zinc/51/92/41/1069519241.db2.gz DIGZLAUASWGAFI-CVEARBPZSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CC[NH+](CCO)[C@@H](C)C3)n2)CC[N@@H+]1CCO ZINC000433780967 1069519238 /nfs/dbraw/zinc/51/92/38/1069519238.db2.gz DIGZLAUASWGAFI-CVEARBPZSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CC[N@@H+](CCO)[C@@H](C)C3)n2)CC[NH+]1CCO ZINC000433780968 1069519181 /nfs/dbraw/zinc/51/91/81/1069519181.db2.gz DIGZLAUASWGAFI-HOTGVXAUSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@H]1CN(c2ccc([N+](=O)[O-])c(N3CC[N@H+](CCO)[C@@H](C)C3)n2)CC[NH+]1CCO ZINC000433780968 1069519175 /nfs/dbraw/zinc/51/91/75/1069519175.db2.gz DIGZLAUASWGAFI-HOTGVXAUSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@H]1CN(c2nc(N3CC[N@@H+](CCO)[C@@H](C)C3)ccc2[N+](=O)[O-])CC[NH+]1CCO ZINC000433780968 1069519173 /nfs/dbraw/zinc/51/91/73/1069519173.db2.gz DIGZLAUASWGAFI-HOTGVXAUSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@H]1CN(c2nc(N3CC[N@H+](CCO)[C@@H](C)C3)ccc2[N+](=O)[O-])CC[NH+]1CCO ZINC000433780968 1069519167 /nfs/dbraw/zinc/51/91/67/1069519167.db2.gz DIGZLAUASWGAFI-HOTGVXAUSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CC[N@@H+](CCO)[C@H](C)C3)n2)CC[NH+]1CCO ZINC000433780969 1069519325 /nfs/dbraw/zinc/51/93/25/1069519325.db2.gz DIGZLAUASWGAFI-HZPDHXFCSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2ccc([N+](=O)[O-])c(N3CC[N@H+](CCO)[C@H](C)C3)n2)CC[NH+]1CCO ZINC000433780969 1069519320 /nfs/dbraw/zinc/51/93/20/1069519320.db2.gz DIGZLAUASWGAFI-HZPDHXFCSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2nc(N3CC[N@@H+](CCO)[C@H](C)C3)ccc2[N+](=O)[O-])CC[NH+]1CCO ZINC000433780969 1069519314 /nfs/dbraw/zinc/51/93/14/1069519314.db2.gz DIGZLAUASWGAFI-HZPDHXFCSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2nc(N3CC[N@H+](CCO)[C@H](C)C3)ccc2[N+](=O)[O-])CC[NH+]1CCO ZINC000433780969 1069519310 /nfs/dbraw/zinc/51/93/10/1069519310.db2.gz DIGZLAUASWGAFI-HZPDHXFCSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2nc(N3CC[NH+](CCO)[C@@H](C)C3)ccc2[N+](=O)[O-])CC[N@H+]1CCO ZINC000433780970 1069519371 /nfs/dbraw/zinc/51/93/71/1069519371.db2.gz DIGZLAUASWGAFI-JKSUJKDBSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2nc(N3CC[NH+](CCO)[C@@H](C)C3)ccc2[N+](=O)[O-])CC[N@@H+]1CCO ZINC000433780970 1069519364 /nfs/dbraw/zinc/51/93/64/1069519364.db2.gz DIGZLAUASWGAFI-JKSUJKDBSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2nc(N3CC[N@@H+](CCO)[C@@H](C)C3)ccc2[N+](=O)[O-])CC[NH+]1CCO ZINC000433780970 1069519356 /nfs/dbraw/zinc/51/93/56/1069519356.db2.gz DIGZLAUASWGAFI-JKSUJKDBSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H]1CN(c2nc(N3CC[N@H+](CCO)[C@@H](C)C3)ccc2[N+](=O)[O-])CC[NH+]1CCO ZINC000433780970 1069519350 /nfs/dbraw/zinc/51/93/50/1069519350.db2.gz DIGZLAUASWGAFI-JKSUJKDBSA-N 2 2 408.503 -0.005 20 5 HBBDLP O=[N+]([O-])c1ccc(N2CC[NH+](CCCO)CC2)nc1N1CC[NH+](CCCO)CC1 ZINC000434088389 1069540913 /nfs/dbraw/zinc/54/09/13/1069540913.db2.gz FYUMBHHTDAXJPE-UHFFFAOYSA-N 2 2 408.503 -0.001 20 5 HBBDLP CN1CC[NH+](C)C[C@H]1CNc1ccc([N+](=O)[O-])c(NC[C@H]2C[N@@H+](C)CCN2C)n1 ZINC000434100189 1069543047 /nfs/dbraw/zinc/54/30/47/1069543047.db2.gz QGTLYUKOVOTAJS-CVEARBPZSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@H]1CNc1ccc([N+](=O)[O-])c(NC[C@H]2C[N@H+](C)CCN2C)n1 ZINC000434100189 1069543044 /nfs/dbraw/zinc/54/30/44/1069543044.db2.gz QGTLYUKOVOTAJS-CVEARBPZSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[N@@H+](C)C[C@H]1CNc1ccc([N+](=O)[O-])c(NC[C@H]2C[NH+](C)CCN2C)n1 ZINC000434100189 1069543041 /nfs/dbraw/zinc/54/30/41/1069543041.db2.gz QGTLYUKOVOTAJS-CVEARBPZSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[N@H+](C)C[C@H]1CNc1ccc([N+](=O)[O-])c(NC[C@H]2C[NH+](C)CCN2C)n1 ZINC000434100189 1069543039 /nfs/dbraw/zinc/54/30/39/1069543039.db2.gz QGTLYUKOVOTAJS-CVEARBPZSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@@H]1CNc1ccc([N+](=O)[O-])c(NC[C@H]2C[N@@H+](C)CCN2C)n1 ZINC000434100190 1069543026 /nfs/dbraw/zinc/54/30/26/1069543026.db2.gz QGTLYUKOVOTAJS-HOTGVXAUSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@@H]1CNc1ccc([N+](=O)[O-])c(NC[C@H]2C[N@H+](C)CCN2C)n1 ZINC000434100190 1069543023 /nfs/dbraw/zinc/54/30/23/1069543023.db2.gz QGTLYUKOVOTAJS-HOTGVXAUSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@@H]1CNc1nc(NC[C@H]2C[N@H+](C)CCN2C)ccc1[N+](=O)[O-] ZINC000434100190 1069543021 /nfs/dbraw/zinc/54/30/21/1069543021.db2.gz QGTLYUKOVOTAJS-HOTGVXAUSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@@H]1CNc1nc(NC[C@H]2C[N@@H+](C)CCN2C)ccc1[N+](=O)[O-] ZINC000434100190 1069543017 /nfs/dbraw/zinc/54/30/17/1069543017.db2.gz QGTLYUKOVOTAJS-HOTGVXAUSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@H]1CNc1ccc([N+](=O)[O-])c(NC[C@@H]2C[N@@H+](C)CCN2C)n1 ZINC000434100191 1069543233 /nfs/dbraw/zinc/54/32/33/1069543233.db2.gz QGTLYUKOVOTAJS-HZPDHXFCSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@H]1CNc1ccc([N+](=O)[O-])c(NC[C@@H]2C[N@H+](C)CCN2C)n1 ZINC000434100191 1069543224 /nfs/dbraw/zinc/54/32/24/1069543224.db2.gz QGTLYUKOVOTAJS-HZPDHXFCSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@H]1CNc1nc(NC[C@@H]2C[N@H+](C)CCN2C)ccc1[N+](=O)[O-] ZINC000434100191 1069543215 /nfs/dbraw/zinc/54/32/15/1069543215.db2.gz QGTLYUKOVOTAJS-HZPDHXFCSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@H]1CNc1nc(NC[C@@H]2C[N@@H+](C)CCN2C)ccc1[N+](=O)[O-] ZINC000434100191 1069543205 /nfs/dbraw/zinc/54/32/05/1069543205.db2.gz QGTLYUKOVOTAJS-HZPDHXFCSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[N@H+](C)C[C@H]1CNc1nc(NC[C@H]2C[NH+](C)CCN2C)ccc1[N+](=O)[O-] ZINC000434100192 1069543171 /nfs/dbraw/zinc/54/31/71/1069543171.db2.gz QGTLYUKOVOTAJS-JKSUJKDBSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[N@@H+](C)C[C@H]1CNc1nc(NC[C@H]2C[NH+](C)CCN2C)ccc1[N+](=O)[O-] ZINC000434100192 1069543159 /nfs/dbraw/zinc/54/31/59/1069543159.db2.gz QGTLYUKOVOTAJS-JKSUJKDBSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@H]1CNc1nc(NC[C@H]2C[N@H+](C)CCN2C)ccc1[N+](=O)[O-] ZINC000434100192 1069543149 /nfs/dbraw/zinc/54/31/49/1069543149.db2.gz QGTLYUKOVOTAJS-JKSUJKDBSA-N 2 2 406.535 0.305 20 5 HBBDLP CN1CC[NH+](C)C[C@H]1CNc1nc(NC[C@H]2C[N@@H+](C)CCN2C)ccc1[N+](=O)[O-] ZINC000434100192 1069543140 /nfs/dbraw/zinc/54/31/40/1069543140.db2.gz QGTLYUKOVOTAJS-JKSUJKDBSA-N 2 2 406.535 0.305 20 5 HBBDLP C[C@@H](O)C[NH+]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000436435212 1069978022 /nfs/dbraw/zinc/97/80/22/1069978022.db2.gz SSVMCYKMUUORBN-CQSZACIVSA-N 2 2 415.516 -0.063 20 5 HBBDLP Cc1nc(N2CC[NH+](C[C@@H](C)O)CC2)nc(N2CC[NH+](C[C@@H](C)O)CC2)c1[N+](=O)[O-] ZINC000436451466 1069978757 /nfs/dbraw/zinc/97/87/57/1069978757.db2.gz LBXSXDZGGUAFKN-HUUCEWRRSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(NCC[NH+]2CCCOCC2)nc(NCC[N@H+]2CCCOCC2)c1[N+](=O)[O-] ZINC000445664160 1071426254 /nfs/dbraw/zinc/42/62/54/1071426254.db2.gz JJDSLZCSIJRFFH-UHFFFAOYSA-N 2 2 423.518 -0.195 20 5 HBBDLP Cc1nc(NCC[NH+]2CCCOCC2)nc(NCC[N@@H+]2CCCOCC2)c1[N+](=O)[O-] ZINC000445664160 1071426251 /nfs/dbraw/zinc/42/62/51/1071426251.db2.gz JJDSLZCSIJRFFH-UHFFFAOYSA-N 2 2 423.518 -0.195 20 5 HBBDLP Cc1nc(NCC[N@H+]2CCCOCC2)nc(NCC[NH+]2CCCOCC2)c1[N+](=O)[O-] ZINC000445664160 1071426247 /nfs/dbraw/zinc/42/62/47/1071426247.db2.gz JJDSLZCSIJRFFH-UHFFFAOYSA-N 2 2 423.518 -0.195 20 5 HBBDLP Cc1nc(NCC[N@@H+]2CCCOCC2)nc(NCC[NH+]2CCCOCC2)c1[N+](=O)[O-] ZINC000445664160 1071426231 /nfs/dbraw/zinc/42/62/31/1071426231.db2.gz JJDSLZCSIJRFFH-UHFFFAOYSA-N 2 2 423.518 -0.195 20 5 HBBDLP CN(C(=O)c1cc([N+](=O)[O-])nn1C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000476371501 1069393705 /nfs/dbraw/zinc/39/37/05/1069393705.db2.gz CICSDPWTTNIIBE-UHFFFAOYSA-N 2 2 407.475 -0.361 20 5 HBBDLP C[C@H](O)C[NH+]1CCN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC1 ZINC000489898544 1070629507 /nfs/dbraw/zinc/62/95/07/1070629507.db2.gz SSVMCYKMUUORBN-AWEZNQCLSA-N 2 2 415.516 -0.063 20 5 HBBDLP Cc1nc(N2CC[NH+](C[C@H](C)O)CC2)nc(N2CC[NH+](C[C@H](C)O)CC2)c1[N+](=O)[O-] ZINC000489936082 1070629707 /nfs/dbraw/zinc/62/97/07/1070629707.db2.gz LBXSXDZGGUAFKN-GJZGRUSLSA-N 2 2 423.518 -0.301 20 5 HBBDLP C[C@H]1CN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC[N@H+]1CCO ZINC000490034869 1070632753 /nfs/dbraw/zinc/63/27/53/1070632753.db2.gz SCFNEYYDOFNPMF-AWEZNQCLSA-N 2 2 415.516 -0.063 20 5 HBBDLP C[C@H]1CN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC[N@@H+]1CCO ZINC000490034869 1070632742 /nfs/dbraw/zinc/63/27/42/1070632742.db2.gz SCFNEYYDOFNPMF-AWEZNQCLSA-N 2 2 415.516 -0.063 20 5 HBBDLP C[C@@H]1CN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC[N@H+]1CCO ZINC000490034871 1070632997 /nfs/dbraw/zinc/63/29/97/1070632997.db2.gz SCFNEYYDOFNPMF-CQSZACIVSA-N 2 2 415.516 -0.063 20 5 HBBDLP C[C@@H]1CN(c2ccc(S(=O)(=O)NCC[NH+](C)C)cc2[N+](=O)[O-])CC[N@@H+]1CCO ZINC000490034871 1070632980 /nfs/dbraw/zinc/63/29/80/1070632980.db2.gz SCFNEYYDOFNPMF-CQSZACIVSA-N 2 2 415.516 -0.063 20 5 HBBDLP Cc1nc(N2CC[NH+](CCO)[C@@H](C)C2)nc(N2CC[N@@H+](CCO)[C@H](C)C2)c1[N+](=O)[O-] ZINC000490043292 1070633784 /nfs/dbraw/zinc/63/37/84/1070633784.db2.gz PULLDHRPRDMQBE-CABCVRRESA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[NH+](CCO)[C@@H](C)C2)nc(N2CC[N@H+](CCO)[C@H](C)C2)c1[N+](=O)[O-] ZINC000490043292 1070633779 /nfs/dbraw/zinc/63/37/79/1070633779.db2.gz PULLDHRPRDMQBE-CABCVRRESA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[N@@H+](CCO)[C@@H](C)C2)nc(N2CC[NH+](CCO)[C@H](C)C2)c1[N+](=O)[O-] ZINC000490043292 1070633775 /nfs/dbraw/zinc/63/37/75/1070633775.db2.gz PULLDHRPRDMQBE-CABCVRRESA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[N@H+](CCO)[C@@H](C)C2)nc(N2CC[NH+](CCO)[C@H](C)C2)c1[N+](=O)[O-] ZINC000490043292 1070633769 /nfs/dbraw/zinc/63/37/69/1070633769.db2.gz PULLDHRPRDMQBE-CABCVRRESA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[NH+](CCO)[C@@H](C)C2)nc(N2CC[N@@H+](CCO)[C@@H](C)C2)c1[N+](=O)[O-] ZINC000490043295 1070633693 /nfs/dbraw/zinc/63/36/93/1070633693.db2.gz PULLDHRPRDMQBE-GJZGRUSLSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[NH+](CCO)[C@@H](C)C2)nc(N2CC[N@H+](CCO)[C@@H](C)C2)c1[N+](=O)[O-] ZINC000490043295 1070633690 /nfs/dbraw/zinc/63/36/90/1070633690.db2.gz PULLDHRPRDMQBE-GJZGRUSLSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[N@@H+](CCO)[C@@H](C)C2)nc(N2CC[NH+](CCO)[C@@H](C)C2)c1[N+](=O)[O-] ZINC000490043295 1070633682 /nfs/dbraw/zinc/63/36/82/1070633682.db2.gz PULLDHRPRDMQBE-GJZGRUSLSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[N@H+](CCO)[C@@H](C)C2)nc(N2CC[NH+](CCO)[C@@H](C)C2)c1[N+](=O)[O-] ZINC000490043295 1070633678 /nfs/dbraw/zinc/63/36/78/1070633678.db2.gz PULLDHRPRDMQBE-GJZGRUSLSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[NH+](CCO)[C@H](C)C2)nc(N2CC[N@@H+](CCO)[C@H](C)C2)c1[N+](=O)[O-] ZINC000490043299 1070633867 /nfs/dbraw/zinc/63/38/67/1070633867.db2.gz PULLDHRPRDMQBE-HUUCEWRRSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[NH+](CCO)[C@H](C)C2)nc(N2CC[N@H+](CCO)[C@H](C)C2)c1[N+](=O)[O-] ZINC000490043299 1070633864 /nfs/dbraw/zinc/63/38/64/1070633864.db2.gz PULLDHRPRDMQBE-HUUCEWRRSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[N@@H+](CCO)[C@H](C)C2)nc(N2CC[NH+](CCO)[C@H](C)C2)c1[N+](=O)[O-] ZINC000490043299 1070633861 /nfs/dbraw/zinc/63/38/61/1070633861.db2.gz PULLDHRPRDMQBE-HUUCEWRRSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[N@H+](CCO)[C@H](C)C2)nc(N2CC[NH+](CCO)[C@H](C)C2)c1[N+](=O)[O-] ZINC000490043299 1070633854 /nfs/dbraw/zinc/63/38/54/1070633854.db2.gz PULLDHRPRDMQBE-HUUCEWRRSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[NH+](CCO)[C@H](C)C2)nc(N2CC[N@@H+](CCO)[C@@H](C)C2)c1[N+](=O)[O-] ZINC000490043301 1070633732 /nfs/dbraw/zinc/63/37/32/1070633732.db2.gz PULLDHRPRDMQBE-LSDHHAIUSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[NH+](CCO)[C@H](C)C2)nc(N2CC[N@H+](CCO)[C@@H](C)C2)c1[N+](=O)[O-] ZINC000490043301 1070633726 /nfs/dbraw/zinc/63/37/26/1070633726.db2.gz PULLDHRPRDMQBE-LSDHHAIUSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[N@@H+](CCO)[C@H](C)C2)nc(N2CC[NH+](CCO)[C@@H](C)C2)c1[N+](=O)[O-] ZINC000490043301 1070633722 /nfs/dbraw/zinc/63/37/22/1070633722.db2.gz PULLDHRPRDMQBE-LSDHHAIUSA-N 2 2 423.518 -0.301 20 5 HBBDLP Cc1nc(N2CC[N@H+](CCO)[C@H](C)C2)nc(N2CC[NH+](CCO)[C@@H](C)C2)c1[N+](=O)[O-] ZINC000490043301 1070633715 /nfs/dbraw/zinc/63/37/15/1070633715.db2.gz PULLDHRPRDMQBE-LSDHHAIUSA-N 2 2 423.518 -0.301 20 5 HBBDLP CN(C(=O)Cn1cc([N+](=O)[O-])cn1)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000517986137 1070162718 /nfs/dbraw/zinc/16/27/18/1070162718.db2.gz XRFPHQFMNMBPSD-UHFFFAOYSA-N 2 2 407.475 -0.512 20 5 HBBDLP Cc1nc([N+](=O)[O-])cn1CC(=O)N(C)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000517986160 1070162862 /nfs/dbraw/zinc/16/28/62/1070162862.db2.gz VAJQIXHULXTYKA-UHFFFAOYSA-N 2 2 421.502 -0.203 20 5 HBBDLP CN(C(=O)CCn1cc([N+](=O)[O-])cn1)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000518498817 1070247152 /nfs/dbraw/zinc/24/71/52/1070247152.db2.gz SZLFCWPULMBQIN-UHFFFAOYSA-N 2 2 421.502 -0.122 20 5 HBBDLP CN(C(=O)Cn1ccc([N+](=O)[O-])n1)C1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000520684294 1070702931 /nfs/dbraw/zinc/70/29/31/1070702931.db2.gz DHRXGQBOAVCQOS-UHFFFAOYSA-N 2 2 407.475 -0.512 20 5 HBBDLP Cc1nc(N2CC[NH+](CCCO)CC2)nc(N2CC[NH+](CCCO)CC2)c1[N+](=O)[O-] ZINC000534916133 1071235280 /nfs/dbraw/zinc/23/52/80/1071235280.db2.gz IITLUFVHSWZSAC-UHFFFAOYSA-N 2 2 423.518 -0.298 20 5 HBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[N@H+]3CCOC[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000541624900 1071462241 /nfs/dbraw/zinc/46/22/41/1071462241.db2.gz WCFYDDDFWGFRAK-AWEZNQCLSA-N 2 2 413.500 -0.045 20 5 HBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[N@@H+]3CCOC[C@@H]3C2)c([N+](=O)[O-])c1 ZINC000541624900 1071462236 /nfs/dbraw/zinc/46/22/36/1071462236.db2.gz WCFYDDDFWGFRAK-AWEZNQCLSA-N 2 2 413.500 -0.045 20 5 HBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[N@H+]3CCOC[C@H]3C2)c([N+](=O)[O-])c1 ZINC000541624901 1069223035 /nfs/dbraw/zinc/22/30/35/1069223035.db2.gz WCFYDDDFWGFRAK-CQSZACIVSA-N 2 2 413.500 -0.045 20 5 HBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[N@@H+]3CCOC[C@H]3C2)c([N+](=O)[O-])c1 ZINC000541624901 1069223021 /nfs/dbraw/zinc/22/30/21/1069223021.db2.gz WCFYDDDFWGFRAK-CQSZACIVSA-N 2 2 413.500 -0.045 20 5 HBBDLP Cc1nc(N2CC[N@H+]3CCOC[C@@H]3C2)nc(N2CC[NH+]3CCOC[C@H]3C2)c1[N+](=O)[O-] ZINC000544411433 1072011754 /nfs/dbraw/zinc/01/17/54/1072011754.db2.gz FWHGBKQHVIGVRH-CVEARBPZSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[N@@H+]3CCOC[C@@H]3C2)nc(N2CC[NH+]3CCOC[C@H]3C2)c1[N+](=O)[O-] ZINC000544411433 1072011742 /nfs/dbraw/zinc/01/17/42/1072011742.db2.gz FWHGBKQHVIGVRH-CVEARBPZSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[NH+]3CCOC[C@@H]3C2)nc(N2CC[N@H+]3CCOC[C@H]3C2)c1[N+](=O)[O-] ZINC000544411433 1072011733 /nfs/dbraw/zinc/01/17/33/1072011733.db2.gz FWHGBKQHVIGVRH-CVEARBPZSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[NH+]3CCOC[C@@H]3C2)nc(N2CC[N@@H+]3CCOC[C@H]3C2)c1[N+](=O)[O-] ZINC000544411433 1072011724 /nfs/dbraw/zinc/01/17/24/1072011724.db2.gz FWHGBKQHVIGVRH-CVEARBPZSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[N@H+]3CCOC[C@@H]3C2)nc(N2CC[NH+]3CCOC[C@@H]3C2)c1[N+](=O)[O-] ZINC000544411434 1072011845 /nfs/dbraw/zinc/01/18/45/1072011845.db2.gz FWHGBKQHVIGVRH-HOTGVXAUSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[N@@H+]3CCOC[C@@H]3C2)nc(N2CC[NH+]3CCOC[C@@H]3C2)c1[N+](=O)[O-] ZINC000544411434 1072011833 /nfs/dbraw/zinc/01/18/33/1072011833.db2.gz FWHGBKQHVIGVRH-HOTGVXAUSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[NH+]3CCOC[C@@H]3C2)nc(N2CC[N@H+]3CCOC[C@@H]3C2)c1[N+](=O)[O-] ZINC000544411434 1072011824 /nfs/dbraw/zinc/01/18/24/1072011824.db2.gz FWHGBKQHVIGVRH-HOTGVXAUSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[NH+]3CCOC[C@@H]3C2)nc(N2CC[N@@H+]3CCOC[C@@H]3C2)c1[N+](=O)[O-] ZINC000544411434 1072011810 /nfs/dbraw/zinc/01/18/10/1072011810.db2.gz FWHGBKQHVIGVRH-HOTGVXAUSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[N@H+]3CCOC[C@H]3C2)nc(N2CC[NH+]3CCOC[C@H]3C2)c1[N+](=O)[O-] ZINC000544411435 1072011327 /nfs/dbraw/zinc/01/13/27/1072011327.db2.gz FWHGBKQHVIGVRH-HZPDHXFCSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[N@@H+]3CCOC[C@H]3C2)nc(N2CC[NH+]3CCOC[C@H]3C2)c1[N+](=O)[O-] ZINC000544411435 1072011316 /nfs/dbraw/zinc/01/13/16/1072011316.db2.gz FWHGBKQHVIGVRH-HZPDHXFCSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[NH+]3CCOC[C@H]3C2)nc(N2CC[N@H+]3CCOC[C@H]3C2)c1[N+](=O)[O-] ZINC000544411435 1072011301 /nfs/dbraw/zinc/01/13/01/1072011301.db2.gz FWHGBKQHVIGVRH-HZPDHXFCSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[NH+]3CCOC[C@H]3C2)nc(N2CC[N@@H+]3CCOC[C@H]3C2)c1[N+](=O)[O-] ZINC000544411435 1072011291 /nfs/dbraw/zinc/01/12/91/1072011291.db2.gz FWHGBKQHVIGVRH-HZPDHXFCSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[N@H+]3CCOC[C@H]3C2)nc(N2CC[NH+]3CCOC[C@@H]3C2)c1[N+](=O)[O-] ZINC000544411436 1072011533 /nfs/dbraw/zinc/01/15/33/1072011533.db2.gz FWHGBKQHVIGVRH-JKSUJKDBSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[N@@H+]3CCOC[C@H]3C2)nc(N2CC[NH+]3CCOC[C@@H]3C2)c1[N+](=O)[O-] ZINC000544411436 1072011522 /nfs/dbraw/zinc/01/15/22/1072011522.db2.gz FWHGBKQHVIGVRH-JKSUJKDBSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[NH+]3CCOC[C@H]3C2)nc(N2CC[N@H+]3CCOC[C@@H]3C2)c1[N+](=O)[O-] ZINC000544411436 1072011514 /nfs/dbraw/zinc/01/15/14/1072011514.db2.gz FWHGBKQHVIGVRH-JKSUJKDBSA-N 2 2 419.486 -0.265 20 5 HBBDLP Cc1nc(N2CC[NH+]3CCOC[C@H]3C2)nc(N2CC[N@@H+]3CCOC[C@@H]3C2)c1[N+](=O)[O-] ZINC000544411436 1072011503 /nfs/dbraw/zinc/01/15/03/1072011503.db2.gz FWHGBKQHVIGVRH-JKSUJKDBSA-N 2 2 419.486 -0.265 20 5 HBBDLP C[NH+](C)CCNS(=O)(=O)c1ccc(N2CC[NH+](CCCO)CC2)c([N+](=O)[O-])c1 ZINC000550836307 1069455735 /nfs/dbraw/zinc/45/57/35/1069455735.db2.gz LZAKEJMEYPXHMC-UHFFFAOYSA-N 2 2 415.516 -0.061 20 5 HBBDLP O=C(C[N@@H+]1C[C@H]2C[NH2+]C[C@H]2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000603909546 1071009834 /nfs/dbraw/zinc/00/98/34/1071009834.db2.gz CJBKKZGTHVPIJM-GASCZTMLSA-N 2 2 423.495 -0.421 20 5 HBBDLP O=C(C[N@H+]1C[C@H]2C[NH2+]C[C@H]2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000603909546 1071009809 /nfs/dbraw/zinc/00/98/09/1071009809.db2.gz CJBKKZGTHVPIJM-GASCZTMLSA-N 2 2 423.495 -0.421 20 5 HBBDLP O=C(C[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000603909549 1071010013 /nfs/dbraw/zinc/01/00/13/1071010013.db2.gz CJBKKZGTHVPIJM-GJZGRUSLSA-N 2 2 423.495 -0.421 20 5 HBBDLP O=C(C[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000603909550 1071010084 /nfs/dbraw/zinc/01/00/84/1071010084.db2.gz CJBKKZGTHVPIJM-HUUCEWRRSA-N 2 2 423.495 -0.421 20 5 HBBDLP O=C(C[N@@H+]1C[C@H]2C[NH2+]C[C@H]2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000603910176 1071010134 /nfs/dbraw/zinc/01/01/34/1071010134.db2.gz LXJMTAYKMOTABQ-GASCZTMLSA-N 2 2 423.495 -0.421 20 5 HBBDLP O=C(C[N@H+]1C[C@H]2C[NH2+]C[C@H]2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000603910176 1071010118 /nfs/dbraw/zinc/01/01/18/1071010118.db2.gz LXJMTAYKMOTABQ-GASCZTMLSA-N 2 2 423.495 -0.421 20 5 HBBDLP O=C(C[NH+]1C[C@@H]2C[NH2+]C[C@H]2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000603910177 1071009972 /nfs/dbraw/zinc/00/99/72/1071009972.db2.gz LXJMTAYKMOTABQ-GJZGRUSLSA-N 2 2 423.495 -0.421 20 5 HBBDLP O=C(C[NH+]1C[C@H]2C[NH2+]C[C@@H]2C1)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000603910240 1071010382 /nfs/dbraw/zinc/01/03/82/1071010382.db2.gz LXJMTAYKMOTABQ-HUUCEWRRSA-N 2 2 423.495 -0.421 20 5 HBBDLP C[C@@H](O)C[NH+]1CCN(c2ccc([N+](=O)[O-])c(N3CC[NH+](C[C@H](C)O)CC3)n2)CC1 ZINC000617947343 1072127843 /nfs/dbraw/zinc/12/78/43/1072127843.db2.gz PKVDVKJVEVOWBP-CVEARBPZSA-N 2 2 408.503 -0.005 20 5 HBBDLP C[C@@H](O)C[NH+]1CCN(c2nc(N3CC[NH+](C[C@H](C)O)CC3)ccc2[N+](=O)[O-])CC1 ZINC000617947344 1072127872 /nfs/dbraw/zinc/12/78/72/1072127872.db2.gz PKVDVKJVEVOWBP-JKSUJKDBSA-N 2 2 408.503 -0.005 20 5 HBBDLP COCCN1CC[N@@H+](C)C2(CCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC2)C1=O ZINC001164644973 719285487 /nfs/dbraw/zinc/28/54/87/719285487.db2.gz YKZQYXUXAFNSEC-UHFFFAOYSA-N 2 2 419.486 -0.169 20 5 HBBDLP COCCN1CC[N@H+](C)C2(CCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)CC2)C1=O ZINC001164644973 719285484 /nfs/dbraw/zinc/28/54/84/719285484.db2.gz YKZQYXUXAFNSEC-UHFFFAOYSA-N 2 2 419.486 -0.169 20 5 HBBDLP CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1 ZINC001164721018 720310313 /nfs/dbraw/zinc/31/03/13/720310313.db2.gz CTEIHOYDMPTVNG-IBGZPJMESA-N 2 2 419.486 -0.264 20 5 HBBDLP CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1 ZINC001164721018 720310304 /nfs/dbraw/zinc/31/03/04/720310304.db2.gz CTEIHOYDMPTVNG-IBGZPJMESA-N 2 2 419.486 -0.264 20 5 HBBDLP CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1 ZINC001164721019 720309579 /nfs/dbraw/zinc/30/95/79/720309579.db2.gz CTEIHOYDMPTVNG-LJQANCHMSA-N 2 2 419.486 -0.264 20 5 HBBDLP CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ncc([N+](=O)[O-])c(C4C[NH2+]C4)n3)C2)C1 ZINC001164721019 720309574 /nfs/dbraw/zinc/30/95/74/720309574.db2.gz CTEIHOYDMPTVNG-LJQANCHMSA-N 2 2 419.486 -0.264 20 5 HBBDLP