smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC[C@@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1nc(OC)c([N+](=O)[O-])c(OC)n1)CC2 ZINC001164716911 720118104 /nfs/dbraw/zinc/11/81/04/720118104.db2.gz LLNSADUZKNKLGO-KRWDZBQOSA-N 1 1 458.519 2.305 20 5 JEBDMO CCOC(=O)c1ccnc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1[N+](=O)[O-] ZINC001164753554 720855531 /nfs/dbraw/zinc/85/55/31/720855531.db2.gz XWLOJIPHUVACDN-ZHALLVOQSA-N 1 1 455.519 2.137 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164869538 721050072 /nfs/dbraw/zinc/05/00/72/721050072.db2.gz UDYVQRIOKRYLQH-HUUCEWRRSA-N 1 1 462.894 2.090 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3cc4ncnc(Cl)c4cc3[N+](=O)[O-])CC2)C1 ZINC001164870273 721267808 /nfs/dbraw/zinc/26/78/08/721267808.db2.gz VCCJLGNBULQVNT-UHFFFAOYSA-N 1 1 462.938 2.198 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@H](Oc4cccc(F)c4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164898135 721519444 /nfs/dbraw/zinc/51/94/44/721519444.db2.gz HZZUDOTVDXEWRI-GXTWGEPZSA-N 1 1 451.842 2.306 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(C(F)(F)c3cc([N+](=O)[O-])cnc3Cl)CC2)C1 ZINC001164869419 721268151 /nfs/dbraw/zinc/26/81/51/721268151.db2.gz NWKQSOGQKCWTJJ-UHFFFAOYSA-N 1 1 461.897 2.195 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@@H](Oc4cccc(F)c4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164898142 721519459 /nfs/dbraw/zinc/51/94/59/721519459.db2.gz HZZUDOTVDXEWRI-OCCSQVGLSA-N 1 1 451.842 2.306 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ccc(-c4ccc(F)c([N+](=O)[O-])c4)nn3)CC2)C1 ZINC001164879121 721289790 /nfs/dbraw/zinc/28/97/90/721289790.db2.gz VFPGEKSYONWKNZ-UHFFFAOYSA-N 1 1 472.521 2.198 20 5 JEBDMO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1nc(NC(C)=O)nc(C)c1[N+](=O)[O-])CC2 ZINC001164788055 721473324 /nfs/dbraw/zinc/47/33/24/721473324.db2.gz HXJAAQCYQXDBGU-LJQANCHMSA-N 1 1 476.578 2.386 20 5 JEBDMO C[NH+]1CCN(c2ncnc3c2CCN(C(F)(F)c2cnc(Cl)c([N+](=O)[O-])c2)CC3)CC1 ZINC001164998115 722229420 /nfs/dbraw/zinc/22/94/20/722229420.db2.gz XPXHIXYZBLOGPM-UHFFFAOYSA-N 1 1 453.881 2.335 20 5 JEBDMO COc1cc2c3cnc4cc5c(cc4c3n(CC[N@@H+](C)CCO)c(=O)c2cc1OC)OCO5 ZINC000043067259 563166084 /nfs/dbraw/zinc/16/60/84/563166084.db2.gz TZHYUBSGAHBHFB-UHFFFAOYSA-N 1 1 451.479 2.373 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COC)c1[N+](=O)[O-] ZINC001164807507 720075223 /nfs/dbraw/zinc/07/52/23/720075223.db2.gz FTVULZMMSJPPAP-VLIAUNLRSA-N 1 1 453.927 2.400 20 5 JEBDMO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)nn3)C2)C1 ZINC001164720968 720273052 /nfs/dbraw/zinc/27/30/52/720273052.db2.gz GICFGCUIGQZKFW-HSZRJFAPSA-N 1 1 454.531 2.025 20 5 JEBDMO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)nn3)C2)C1 ZINC001164720968 720273060 /nfs/dbraw/zinc/27/30/60/720273060.db2.gz GICFGCUIGQZKFW-HSZRJFAPSA-N 1 1 454.531 2.025 20 5 JEBDMO CCc1cc(N2CCC[C@]3(C2)COCC[N@H+](CC(=O)NC)C3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164720724 720294628 /nfs/dbraw/zinc/29/46/28/720294628.db2.gz CNMGRCSCZZGYJH-DEOSSOPVSA-N 1 1 468.558 2.279 20 5 JEBDMO CCc1cc(N2CCC[C@]3(C2)COCC[N@@H+](CC(=O)NC)C3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164720724 720294637 /nfs/dbraw/zinc/29/46/37/720294637.db2.gz CNMGRCSCZZGYJH-DEOSSOPVSA-N 1 1 468.558 2.279 20 5 JEBDMO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CC[C@@H]2[C@@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164743944 720838187 /nfs/dbraw/zinc/83/81/87/720838187.db2.gz JYQQOQSVOKMHIV-ILZDJORESA-N 1 1 455.519 2.137 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(C(F)(F)c3cnc(Cl)c([N+](=O)[O-])c3)CC2)C1 ZINC001164874185 721262073 /nfs/dbraw/zinc/26/20/73/721262073.db2.gz JJPPNZSTDWFATL-UHFFFAOYSA-N 1 1 461.897 2.195 20 5 JEBDMO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCC[C@]3(C2)COCC[N@H+](Cc2c(C)noc2C)C3)n1 ZINC001164779447 721374707 /nfs/dbraw/zinc/37/47/07/721374707.db2.gz AOKVFPNGCFCCRW-QFIPXVFZSA-N 1 1 473.534 2.375 20 5 JEBDMO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCC[C@]3(C2)COCC[N@@H+](Cc2c(C)noc2C)C3)n1 ZINC001164779447 721374710 /nfs/dbraw/zinc/37/47/10/721374710.db2.gz AOKVFPNGCFCCRW-QFIPXVFZSA-N 1 1 473.534 2.375 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2C[C@@H]3C[NH+](Cc4nccs4)C[C@H]3C2)ccc1[N+](=O)[O-] ZINC001164788134 721439612 /nfs/dbraw/zinc/43/96/12/721439612.db2.gz ZBEYKNIQHJMQAD-GJZGRUSLSA-N 1 1 489.554 2.224 20 5 JEBDMO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1nc(OC)c([N+](=O)[O-])c(OC)n1)CC2 ZINC001164787577 721459290 /nfs/dbraw/zinc/45/92/90/721459290.db2.gz RNONKKKFGJBNDL-KRWDZBQOSA-N 1 1 465.551 2.136 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@H](Oc4cccc(F)c4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164898144 721519750 /nfs/dbraw/zinc/51/97/50/721519750.db2.gz HZZUDOTVDXEWRI-TZMCWYRMSA-N 1 1 451.842 2.306 20 5 JEBDMO C[NH+]1CCN(c2ncnc3c2CCN(c2nc(Cl)nc4ccc([N+](=O)[O-])cc42)CC3)CC1 ZINC001164997054 722231999 /nfs/dbraw/zinc/23/19/99/722231999.db2.gz MYRSBWGNHSCEGF-UHFFFAOYSA-N 1 1 454.922 2.338 20 5 JEBDMO COC[C@H]1CC2(C[N@H+]1Cc1ccccn1)CCN(c1nc(OC)c([N+](=O)[O-])c(OC)n1)CC2 ZINC001164716913 720117591 /nfs/dbraw/zinc/11/75/91/720117591.db2.gz LLNSADUZKNKLGO-QGZVFWFLSA-N 1 1 458.519 2.305 20 5 JEBDMO CNC(=O)C[N@@H+]1CCOC[C@]2(CCCN(c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)nn3)C2)C1 ZINC001164722867 720302118 /nfs/dbraw/zinc/30/21/18/720302118.db2.gz SSWVDZXGSDRRML-JOCHJYFZSA-N 1 1 474.949 2.370 20 5 JEBDMO CNC(=O)C[N@H+]1CCOC[C@]2(CCCN(c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)nn3)C2)C1 ZINC001164722867 720302123 /nfs/dbraw/zinc/30/21/23/720302123.db2.gz SSWVDZXGSDRRML-JOCHJYFZSA-N 1 1 474.949 2.370 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@H]3OCCC[C@H]32)c1[N+](=O)[O-] ZINC001164802335 721537135 /nfs/dbraw/zinc/53/71/35/721537135.db2.gz GAPHMSUFMNAHQJ-KEYYUXOJSA-N 1 1 462.894 2.088 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@H]3OCCC[C@H]32)c1[N+](=O)[O-] ZINC001164802335 721537138 /nfs/dbraw/zinc/53/71/38/721537138.db2.gz GAPHMSUFMNAHQJ-KEYYUXOJSA-N 1 1 462.894 2.088 20 5 JEBDMO C[NH+]1CCN(c2ncnc3c2CCN(c2cc([N+](=O)[O-])cc4c(Cl)ncnc42)CC3)CC1 ZINC001165002433 722240246 /nfs/dbraw/zinc/24/02/46/722240246.db2.gz CZHGGFJNSPCZLR-UHFFFAOYSA-N 1 1 454.922 2.338 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CCCn3c(=O)cc(C[N@@H+](C)C(C)C)nc3C2)c1[N+](=O)[O-] ZINC001164813519 720210991 /nfs/dbraw/zinc/21/09/91/720210991.db2.gz QNJQYVFFZRHGBO-UHFFFAOYSA-N 1 1 479.925 2.022 20 5 JEBDMO COc1nc(N2CCC[C@]3(C2)COCC[N@H+](Cc2c(C)noc2C)C3)nc(OC)c1[N+](=O)[O-] ZINC001164777383 721349443 /nfs/dbraw/zinc/34/94/43/721349443.db2.gz GOMSCZHAXNPBFC-NRFANRHFSA-N 1 1 462.507 2.126 20 5 JEBDMO COc1nc(N2CCC[C@]3(C2)COCC[N@@H+](Cc2c(C)noc2C)C3)nc(OC)c1[N+](=O)[O-] ZINC001164777383 721349446 /nfs/dbraw/zinc/34/94/46/721349446.db2.gz GOMSCZHAXNPBFC-NRFANRHFSA-N 1 1 462.507 2.126 20 5 JEBDMO Cc1nc(CN2CCOC[C@@]3(CN(c4cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn4)CCO3)C2)cs1 ZINC001164923793 721831839 /nfs/dbraw/zinc/83/18/39/721831839.db2.gz UDEVGKPICRJZIF-ZDUIWUOISA-N 1 1 474.587 2.395 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CC[C@H]3[C@H]2CC[N@H+]3Cc2cccnc2)ccc1[N+](=O)[O-] ZINC001164726236 720489665 /nfs/dbraw/zinc/48/96/65/720489665.db2.gz KSNFLCTUZRRXLI-ZWKOTPCHSA-N 1 1 483.525 2.448 20 5 JEBDMO CCOC(=O)c1ccnc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1[N+](=O)[O-] ZINC001164753552 720855224 /nfs/dbraw/zinc/85/52/24/720855224.db2.gz XWLOJIPHUVACDN-JENIJYKNSA-N 1 1 455.519 2.137 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ccc(-c4ccc([N+](=O)[O-])cc4)nn3)CC2)C1 ZINC001164873477 721283480 /nfs/dbraw/zinc/28/34/80/721283480.db2.gz MVXVGQARRLBRRN-UHFFFAOYSA-N 1 1 454.531 2.059 20 5 JEBDMO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCC[C@@]3(C2)COCC[N@H+](Cc2c(C)noc2C)C3)n1 ZINC001164779443 721374428 /nfs/dbraw/zinc/37/44/28/721374428.db2.gz AOKVFPNGCFCCRW-JOCHJYFZSA-N 1 1 473.534 2.375 20 5 JEBDMO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCC[C@@]3(C2)COCC[N@@H+](Cc2c(C)noc2C)C3)n1 ZINC001164779443 721374430 /nfs/dbraw/zinc/37/44/30/721374430.db2.gz AOKVFPNGCFCCRW-JOCHJYFZSA-N 1 1 473.534 2.375 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2C[C@H]3C[NH+](Cc4nccs4)C[C@@H]3C2)ccc1[N+](=O)[O-] ZINC001164788136 721439920 /nfs/dbraw/zinc/43/99/20/721439920.db2.gz ZBEYKNIQHJMQAD-HUUCEWRRSA-N 1 1 489.554 2.224 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)c1[N+](=O)[O-] ZINC001164975526 722102034 /nfs/dbraw/zinc/10/20/34/722102034.db2.gz CEMGCSNXUIGZMN-HOTGVXAUSA-N 1 1 476.921 2.337 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@]3(C2)C[N@@H+](CC2CC2)C[C@H]3COC)c1[N+](=O)[O-] ZINC001164807503 720075481 /nfs/dbraw/zinc/07/54/81/720075481.db2.gz FTVULZMMSJPPAP-VBKZILBWSA-N 1 1 453.927 2.400 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CC[C@@H]3[C@H]2CC[N@H+]3Cc2cccnc2)ccc1[N+](=O)[O-] ZINC001164726232 720488872 /nfs/dbraw/zinc/48/88/72/720488872.db2.gz KSNFLCTUZRRXLI-QZTJIDSGSA-N 1 1 483.525 2.448 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@@H]3[C@@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1[N+](=O)[O-] ZINC001164750003 720812281 /nfs/dbraw/zinc/81/22/81/720812281.db2.gz UYKHJNNMTTVWSB-HRCADAONSA-N 1 1 490.952 2.186 20 5 JEBDMO CCOC(=O)c1ccnc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1[N+](=O)[O-] ZINC001164753553 720855542 /nfs/dbraw/zinc/85/55/42/720855542.db2.gz XWLOJIPHUVACDN-YQVWRLOYSA-N 1 1 455.519 2.137 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nc(Cl)nc4ccc([N+](=O)[O-])cc43)CC2)C1 ZINC001164868562 721268780 /nfs/dbraw/zinc/26/87/80/721268780.db2.gz CFZNVHFISXRUFV-UHFFFAOYSA-N 1 1 462.938 2.198 20 5 JEBDMO Cc1cc(N2CCC3(CC2)COCC[N@H+](CC(=O)N(C)C)C3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164878666 721286831 /nfs/dbraw/zinc/28/68/31/721286831.db2.gz SBFFTIZQBYBHTA-UHFFFAOYSA-N 1 1 468.558 2.367 20 5 JEBDMO COCC[N@H+]1CC2(C[C@@H]1COCC1CC1)CCN(c1nc(OC)c([N+](=O)[O-])c(OC)n1)CC2 ZINC001164787583 721459487 /nfs/dbraw/zinc/45/94/87/721459487.db2.gz RNONKKKFGJBNDL-QGZVFWFLSA-N 1 1 465.551 2.136 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@H]3OCCC[C@@H]32)c1[N+](=O)[O-] ZINC001164802338 721537226 /nfs/dbraw/zinc/53/72/26/721537226.db2.gz GAPHMSUFMNAHQJ-ZQIUZPCESA-N 1 1 462.894 2.088 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@H]3OCCC[C@@H]32)c1[N+](=O)[O-] ZINC001164802338 721537229 /nfs/dbraw/zinc/53/72/29/721537229.db2.gz GAPHMSUFMNAHQJ-ZQIUZPCESA-N 1 1 462.894 2.088 20 5 JEBDMO CC(=O)Nc1nc(C)c([N+](=O)[O-])c(N2CCC3(CC2)COCC[N@@H+](Cc2ccncc2)C3)n1 ZINC001164966939 722061709 /nfs/dbraw/zinc/06/17/09/722061709.db2.gz ZRKPHXSIKWLYRL-UHFFFAOYSA-N 1 1 455.519 2.166 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3cc([N+](=O)[O-])cc4c(Cl)ncnc43)CC2)C1 ZINC001164875973 721292894 /nfs/dbraw/zinc/29/28/94/721292894.db2.gz IJACENITEXDTOB-UHFFFAOYSA-N 1 1 462.938 2.198 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2CCC3(CC2)COCC[N@@H+](Cc2ccncc2)C3)c1[N+](=O)[O-] ZINC001164961169 722054066 /nfs/dbraw/zinc/05/40/66/722054066.db2.gz TYLRBXAMXPVGSZ-UHFFFAOYSA-N 1 1 476.921 2.339 20 5 JEBDMO C[NH+]1CCN(c2ncnc3c2CCN(C(F)(F)c2ccc([N+](=O)[O-])c(Cl)n2)CC3)CC1 ZINC001164998068 722231519 /nfs/dbraw/zinc/23/15/19/722231519.db2.gz WFBBSEZLRDUWAH-UHFFFAOYSA-N 1 1 453.881 2.335 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)c1[N+](=O)[O-] ZINC001164809619 721529424 /nfs/dbraw/zinc/52/94/24/721529424.db2.gz VTVRTSWXWQEBSN-RLFYNMQTSA-N 1 1 476.921 2.478 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)c1[N+](=O)[O-] ZINC001164809619 721529428 /nfs/dbraw/zinc/52/94/28/721529428.db2.gz VTVRTSWXWQEBSN-RLFYNMQTSA-N 1 1 476.921 2.478 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)c1[N+](=O)[O-] ZINC001164802328 721537496 /nfs/dbraw/zinc/53/74/96/721537496.db2.gz GAPHMSUFMNAHQJ-GRDNDAEWSA-N 1 1 462.894 2.088 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@@H]32)c1[N+](=O)[O-] ZINC001164802328 721537499 /nfs/dbraw/zinc/53/74/99/721537499.db2.gz GAPHMSUFMNAHQJ-GRDNDAEWSA-N 1 1 462.894 2.088 20 5 JEBDMO CCOC(=O)c1cnc(Cl)c([N+](=O)[O-])c1N1CCCC12CC[NH+](CC(=O)N(C)C)CC2 ZINC001165008434 721731067 /nfs/dbraw/zinc/73/10/67/721731067.db2.gz OBJWWMHHVHUTRH-UHFFFAOYSA-N 1 1 453.927 2.343 20 5 JEBDMO Cc1nc(CN2CCOC[C@@]3(CN(c4cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn4)CCO3)C2)cs1 ZINC001164923792 721831783 /nfs/dbraw/zinc/83/17/83/721831783.db2.gz UDEVGKPICRJZIF-XSAUMEDDSA-N 1 1 474.587 2.395 20 5 JEBDMO Cc1nc(CN2CCOC[C@]3(CN(c4cc(/C=C\[NH+](C)C)c([N+](=O)[O-])cn4)CCO3)C2)cs1 ZINC001164923683 721831921 /nfs/dbraw/zinc/83/19/21/721831921.db2.gz UDEVGKPICRJZIF-QATSOJGNSA-N 1 1 474.587 2.395 20 5 JEBDMO C[NH+]1CCN(c2ncnc3c2CCN(c2ccc(-c4ccc(F)c([N+](=O)[O-])c4)nn2)CC3)CC1 ZINC001165001559 722239252 /nfs/dbraw/zinc/23/92/52/722239252.db2.gz IWULIOFAMPULBA-UHFFFAOYSA-N 1 1 464.505 2.338 20 5 JEBDMO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)nn3)C2)C1 ZINC001164722869 720301347 /nfs/dbraw/zinc/30/13/47/720301347.db2.gz SSWVDZXGSDRRML-QFIPXVFZSA-N 1 1 474.949 2.370 20 5 JEBDMO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)nn3)C2)C1 ZINC001164722869 720301360 /nfs/dbraw/zinc/30/13/60/720301360.db2.gz SSWVDZXGSDRRML-QFIPXVFZSA-N 1 1 474.949 2.370 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@@H]3C2)c1[N+](=O)[O-] ZINC001164869534 721050599 /nfs/dbraw/zinc/05/05/99/721050599.db2.gz UDYVQRIOKRYLQH-CABCVRRESA-N 1 1 462.894 2.090 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@H]3OCCC[C@@H]32)c1[N+](=O)[O-] ZINC001164809616 721528737 /nfs/dbraw/zinc/52/87/37/721528737.db2.gz VTVRTSWXWQEBSN-MPGHIAIKSA-N 1 1 476.921 2.478 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@H]3OCCC[C@@H]32)c1[N+](=O)[O-] ZINC001164809616 721528745 /nfs/dbraw/zinc/52/87/45/721528745.db2.gz VTVRTSWXWQEBSN-MPGHIAIKSA-N 1 1 476.921 2.478 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CC[NH+](CCOc3ccccc3)CC2)ccc1[N+](=O)[O-] ZINC001165046212 721962262 /nfs/dbraw/zinc/96/22/62/721962262.db2.gz IUOOZIVCVDSNTM-UHFFFAOYSA-N 1 1 486.525 2.401 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)c1[N+](=O)[O-] ZINC001164975527 722102284 /nfs/dbraw/zinc/10/22/84/722102284.db2.gz CEMGCSNXUIGZMN-HZPDHXFCSA-N 1 1 476.921 2.337 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CC[C@H]3[C@@H]2CC[N@H+]3Cc2cccnc2)ccc1[N+](=O)[O-] ZINC001164726234 720487928 /nfs/dbraw/zinc/48/79/28/720487928.db2.gz KSNFLCTUZRRXLI-ROUUACIJSA-N 1 1 483.525 2.448 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1[N+](=O)[O-] ZINC001164750006 720812164 /nfs/dbraw/zinc/81/21/64/720812164.db2.gz UYKHJNNMTTVWSB-OWCLPIDISA-N 1 1 490.952 2.186 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1[N+](=O)[O-] ZINC001164750000 720812342 /nfs/dbraw/zinc/81/23/42/720812342.db2.gz UYKHJNNMTTVWSB-BZUAXINKSA-N 1 1 490.952 2.186 20 5 JEBDMO CCOC(=O)c1ccnc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1[N+](=O)[O-] ZINC001164753555 720855278 /nfs/dbraw/zinc/85/52/78/720855278.db2.gz XWLOJIPHUVACDN-ZIFCJYIRSA-N 1 1 455.519 2.137 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@@H](OCc4cccnc4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164869536 721050121 /nfs/dbraw/zinc/05/01/21/721050121.db2.gz UDYVQRIOKRYLQH-GJZGRUSLSA-N 1 1 462.894 2.090 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@H]3OCCC[C@H]32)c1[N+](=O)[O-] ZINC001164809624 721529711 /nfs/dbraw/zinc/52/97/11/721529711.db2.gz VTVRTSWXWQEBSN-VKJFTORMSA-N 1 1 476.921 2.478 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@H]3OCCC[C@H]32)c1[N+](=O)[O-] ZINC001164809624 721529713 /nfs/dbraw/zinc/52/97/13/721529713.db2.gz VTVRTSWXWQEBSN-VKJFTORMSA-N 1 1 476.921 2.478 20 5 JEBDMO COc1cc2ncnc(N3CCO[C@@]4(C3)COCC[N@H+](Cc3cccnc3)C4)c2cc1[N+](=O)[O-] ZINC001164917130 721783462 /nfs/dbraw/zinc/78/34/62/721783462.db2.gz WYHCUCDYIFVBIW-QHCPKHFHSA-N 1 1 466.498 2.049 20 5 JEBDMO COc1cc2ncnc(N3CCO[C@@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)c2cc1[N+](=O)[O-] ZINC001164917130 721783463 /nfs/dbraw/zinc/78/34/63/721783463.db2.gz WYHCUCDYIFVBIW-QHCPKHFHSA-N 1 1 466.498 2.049 20 5 JEBDMO Cc1nc(CN2CCOC[C@]3(CN(c4cc(/C=C/[NH+](C)C)c([N+](=O)[O-])cn4)CCO3)C2)cs1 ZINC001164923791 721831831 /nfs/dbraw/zinc/83/18/31/721831831.db2.gz UDEVGKPICRJZIF-TWKPZUECSA-N 1 1 474.587 2.395 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@@]3(C2)C[N@@H+](CC2CC2)C[C@H]3COC)c1[N+](=O)[O-] ZINC001164807510 720075362 /nfs/dbraw/zinc/07/53/62/720075362.db2.gz FTVULZMMSJPPAP-XOBRGWDASA-N 1 1 453.927 2.400 20 5 JEBDMO Cc1ccc(-c2ccc(N3CCC4(CC3)COCC[N@H+](CC(=O)N(C)C)C4)nn2)cc1[N+](=O)[O-] ZINC001164872898 721280990 /nfs/dbraw/zinc/28/09/90/721280990.db2.gz HTRUIMPYXIAMHW-UHFFFAOYSA-N 1 1 468.558 2.367 20 5 JEBDMO COc1cc2ncnc(N3CC[C@]4(C3)CCC[C@H](CN3CC[NH+](C)CC3)O4)c2cc1[N+](=O)[O-] ZINC001164890378 721412428 /nfs/dbraw/zinc/41/24/28/721412428.db2.gz SIXOYCAZFAUEET-HXOBKFHXSA-N 1 1 456.547 2.312 20 5 JEBDMO COc1cc2ncnc(N3CC[C@]4(C3)CCC[C@@H](CN3CC[NH+](C)CC3)O4)c2cc1[N+](=O)[O-] ZINC001164890381 721412743 /nfs/dbraw/zinc/41/27/43/721412743.db2.gz SIXOYCAZFAUEET-SBUREZEXSA-N 1 1 456.547 2.312 20 5 JEBDMO COc1cc2ncnc(N3CC[C@@]4(C3)CCC[C@@H](CN3CC[NH+](C)CC3)O4)c2cc1[N+](=O)[O-] ZINC001164890374 721412801 /nfs/dbraw/zinc/41/28/01/721412801.db2.gz SIXOYCAZFAUEET-GAJHUEQPSA-N 1 1 456.547 2.312 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@]3(C2)C[N@@H+](CC2CC2)C[C@@H]3COC)c1[N+](=O)[O-] ZINC001164807501 720075822 /nfs/dbraw/zinc/07/58/22/720075822.db2.gz FTVULZMMSJPPAP-JLTOFOAXSA-N 1 1 453.927 2.400 20 5 JEBDMO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CC[C@@H]2[C@H](C[C@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164743948 720837922 /nfs/dbraw/zinc/83/79/22/720837922.db2.gz JYQQOQSVOKMHIV-YVWKXTFCSA-N 1 1 455.519 2.137 20 5 JEBDMO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CC[C@@H]2[C@@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164743947 720838313 /nfs/dbraw/zinc/83/83/13/720838313.db2.gz JYQQOQSVOKMHIV-XKGZKEIXSA-N 1 1 455.519 2.137 20 5 JEBDMO CN(C)/C=C/c1cc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1[N+](=O)[O-] ZINC001164747273 720845821 /nfs/dbraw/zinc/84/58/21/720845821.db2.gz QAWOQNKUVIKRES-QQDVYYJJSA-N 1 1 452.563 2.493 20 5 JEBDMO CN(C)/C=C\c1cc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1[N+](=O)[O-] ZINC001164747274 720845954 /nfs/dbraw/zinc/84/59/54/720845954.db2.gz QAWOQNKUVIKRES-XTTOSJSKSA-N 1 1 452.563 2.493 20 5 JEBDMO CN(C)/C=C/c1cc(N2CC[C@@H]3[C@H](C[C@@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1[N+](=O)[O-] ZINC001164747269 720845989 /nfs/dbraw/zinc/84/59/89/720845989.db2.gz QAWOQNKUVIKRES-BLYYOLSLSA-N 1 1 452.563 2.493 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3ccc(-c4ccccc4[N+](=O)[O-])nn3)CC2)C1 ZINC001164873811 721288519 /nfs/dbraw/zinc/28/85/19/721288519.db2.gz BDUMUWOPMLOLBT-UHFFFAOYSA-N 1 1 454.531 2.059 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@@H](Oc4cccc(F)c4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164898140 721519971 /nfs/dbraw/zinc/51/99/71/721519971.db2.gz HZZUDOTVDXEWRI-JSGCOSHPSA-N 1 1 451.842 2.306 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@H]32)c1[N+](=O)[O-] ZINC001164809622 721529169 /nfs/dbraw/zinc/52/91/69/721529169.db2.gz VTVRTSWXWQEBSN-RVKKMQEKSA-N 1 1 476.921 2.478 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@H]32)c1[N+](=O)[O-] ZINC001164809622 721529173 /nfs/dbraw/zinc/52/91/73/721529173.db2.gz VTVRTSWXWQEBSN-RVKKMQEKSA-N 1 1 476.921 2.478 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@H]3C[N@@H+](Cc4cccnc4)CCO[C@@H]3C2)c1[N+](=O)[O-] ZINC001164975528 722102012 /nfs/dbraw/zinc/10/20/12/722102012.db2.gz CEMGCSNXUIGZMN-JKSUJKDBSA-N 1 1 476.921 2.337 20 5 JEBDMO C[NH+]1CCN(c2ncnc3c2CCN(C(F)(F)c2cc([N+](=O)[O-])cnc2Cl)CC3)CC1 ZINC001164997114 722231693 /nfs/dbraw/zinc/23/16/93/722231693.db2.gz QDTDWCUQNHRWAL-UHFFFAOYSA-N 1 1 453.881 2.335 20 5 JEBDMO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)nn3)C2)C1 ZINC001164720969 720272174 /nfs/dbraw/zinc/27/21/74/720272174.db2.gz GICFGCUIGQZKFW-QHCPKHFHSA-N 1 1 454.531 2.025 20 5 JEBDMO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)nn3)C2)C1 ZINC001164720969 720272185 /nfs/dbraw/zinc/27/21/85/720272185.db2.gz GICFGCUIGQZKFW-QHCPKHFHSA-N 1 1 454.531 2.025 20 5 JEBDMO CCc1cc(N2CCC[C@@]3(C2)COCC[N@H+](CC(=O)NC)C3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164720725 720293524 /nfs/dbraw/zinc/29/35/24/720293524.db2.gz CNMGRCSCZZGYJH-XMMPIXPASA-N 1 1 468.558 2.279 20 5 JEBDMO CCc1cc(N2CCC[C@@]3(C2)COCC[N@@H+](CC(=O)NC)C3)nc(-c2ccc([N+](=O)[O-])cc2)n1 ZINC001164720725 720293530 /nfs/dbraw/zinc/29/35/30/720293530.db2.gz CNMGRCSCZZGYJH-XMMPIXPASA-N 1 1 468.558 2.279 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2CC[C@@H]3[C@@H]2CC[N@H+]3Cc2cccnc2)ccc1[N+](=O)[O-] ZINC001164726212 720488139 /nfs/dbraw/zinc/48/81/39/720488139.db2.gz KSNFLCTUZRRXLI-MSOLQXFVSA-N 1 1 483.525 2.448 20 5 JEBDMO CCOC(=O)c1cc([N+](=O)[O-])cnc1N1CC[C@@H]2[C@H](C[C@@H](Cn3cncn3)[N@H+]2CC2CC2)C1 ZINC001164743945 720838015 /nfs/dbraw/zinc/83/80/15/720838015.db2.gz JYQQOQSVOKMHIV-IMFGXOCKSA-N 1 1 455.519 2.137 20 5 JEBDMO CN(C)/C=C\c1cc(N2CC[C@@H]3[C@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)ncc1[N+](=O)[O-] ZINC001164747272 720845654 /nfs/dbraw/zinc/84/56/54/720845654.db2.gz QAWOQNKUVIKRES-QBIBHHIVSA-N 1 1 452.563 2.493 20 5 JEBDMO COc1nc(N2CCC[C@@]3(C2)COCC[N@H+](Cc2c(C)noc2C)C3)nc(OC)c1[N+](=O)[O-] ZINC001164777386 721349589 /nfs/dbraw/zinc/34/95/89/721349589.db2.gz GOMSCZHAXNPBFC-OAQYLSRUSA-N 1 1 462.507 2.126 20 5 JEBDMO COc1nc(N2CCC[C@@]3(C2)COCC[N@@H+](Cc2c(C)noc2C)C3)nc(OC)c1[N+](=O)[O-] ZINC001164777386 721349594 /nfs/dbraw/zinc/34/95/94/721349594.db2.gz GOMSCZHAXNPBFC-OAQYLSRUSA-N 1 1 462.507 2.126 20 5 JEBDMO COc1cc2ncnc(N3CC[C@@]4(C3)CCC[C@H](CN3CC[NH+](C)CC3)O4)c2cc1[N+](=O)[O-] ZINC001164890384 721412904 /nfs/dbraw/zinc/41/29/04/721412904.db2.gz SIXOYCAZFAUEET-UZUQRXQVSA-N 1 1 456.547 2.312 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2C[C@@H]3C[N@@H+](Cc4nccs4)C[C@@H]3C2)ccc1[N+](=O)[O-] ZINC001164788123 721439638 /nfs/dbraw/zinc/43/96/38/721439638.db2.gz ZBEYKNIQHJMQAD-GASCZTMLSA-N 1 1 489.554 2.224 20 5 JEBDMO CCOC(=O)C(C(=O)OCC)c1nc(N2C[C@@H]3C[N@H+](Cc4nccs4)C[C@@H]3C2)ccc1[N+](=O)[O-] ZINC001164788123 721439639 /nfs/dbraw/zinc/43/96/39/721439639.db2.gz ZBEYKNIQHJMQAD-GASCZTMLSA-N 1 1 489.554 2.224 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2C[C@H]([N@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@H]32)c1[N+](=O)[O-] ZINC001164802332 721537239 /nfs/dbraw/zinc/53/72/39/721537239.db2.gz GAPHMSUFMNAHQJ-JKIFEVAISA-N 1 1 462.894 2.088 20 5 JEBDMO COC(=O)c1nc(Cl)nc(N2C[C@H]([N@@H+](C)Cc3cccnc3)[C@@H]3OCCC[C@H]32)c1[N+](=O)[O-] ZINC001164802332 721537245 /nfs/dbraw/zinc/53/72/45/721537245.db2.gz GAPHMSUFMNAHQJ-JKIFEVAISA-N 1 1 462.894 2.088 20 5 JEBDMO C[NH+](C)/C=C/c1cc(N2CCC3(CC2)C(=O)NCCN3Cc2ccccc2)ncc1[N+](=O)[O-] ZINC001164945058 721978356 /nfs/dbraw/zinc/97/83/56/721978356.db2.gz BGOMQPWECIJEDL-XYOKQWHBSA-N 1 1 450.543 2.493 20 5 JEBDMO C[NH+]1CCN(c2ncnc3c2CCN(c2cc4ncnc(Cl)c4cc2[N+](=O)[O-])CC3)CC1 ZINC001164997073 722231808 /nfs/dbraw/zinc/23/18/08/722231808.db2.gz OBZWAAUHNSRUKR-UHFFFAOYSA-N 1 1 454.922 2.338 20 5 JEBDMO Cc1nc(CN2CCCC23CCN(c2ncnc(N4CC[NH2+]CC4)c2[N+](=O)[O-])CC3)cs1 ZINC001164690830 719805252 /nfs/dbraw/zinc/80/52/52/719805252.db2.gz APFHNPKLGGKQRZ-UHFFFAOYSA-N 1 1 458.592 2.194 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@@H]3[C@@H](C[C@H](Cn4cncn4)[N@H+]3CC3CC3)C2)c1[N+](=O)[O-] ZINC001164749992 720812260 /nfs/dbraw/zinc/81/22/60/720812260.db2.gz UYKHJNNMTTVWSB-ARFHVFGLSA-N 1 1 490.952 2.186 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[N@H+]3C[C@H](OCc4cccnc4)C[C@H]3C2)c1[N+](=O)[O-] ZINC001164869539 721050408 /nfs/dbraw/zinc/05/04/08/721050408.db2.gz UDYVQRIOKRYLQH-LSDHHAIUSA-N 1 1 462.894 2.090 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(C(F)(F)c3ccc([N+](=O)[O-])c(Cl)n3)CC2)C1 ZINC001164869402 721266619 /nfs/dbraw/zinc/26/66/19/721266619.db2.gz NMVFGMIKZFXCQO-UHFFFAOYSA-N 1 1 461.897 2.195 20 5 JEBDMO CN(C)C(=O)C[N@H+]1CCOCC2(CCN(c3nc(C(F)(F)F)nc(Cl)c3[N+](=O)[O-])CC2)C1 ZINC001164874458 721285568 /nfs/dbraw/zinc/28/55/68/721285568.db2.gz RXJQVXFLBHBLPP-UHFFFAOYSA-N 1 1 480.875 2.064 20 5 JEBDMO COCC[N@H+]1CC2(C[C@H]1COCC1CC1)CCN(c1nc(NC(C)=O)nc(C)c1[N+](=O)[O-])CC2 ZINC001164788049 721473166 /nfs/dbraw/zinc/47/31/66/721473166.db2.gz HXJAAQCYQXDBGU-IBGZPJMESA-N 1 1 476.578 2.386 20 5 JEBDMO COc1cc2ncnc(N3CCO[C@]4(C3)COCC[N@H+](Cc3cccnc3)C4)c2cc1[N+](=O)[O-] ZINC001164917129 721783446 /nfs/dbraw/zinc/78/34/46/721783446.db2.gz WYHCUCDYIFVBIW-HSZRJFAPSA-N 1 1 466.498 2.049 20 5 JEBDMO COc1cc2ncnc(N3CCO[C@]4(C3)COCC[N@@H+](Cc3cccnc3)C4)c2cc1[N+](=O)[O-] ZINC001164917129 721783449 /nfs/dbraw/zinc/78/34/49/721783449.db2.gz WYHCUCDYIFVBIW-HSZRJFAPSA-N 1 1 466.498 2.049 20 5 JEBDMO C[NH+](C)/C=C\c1cc(N2CCC3(CC2)C(=O)NCCN3Cc2ccccc2)ncc1[N+](=O)[O-] ZINC001164945057 721978287 /nfs/dbraw/zinc/97/82/87/721978287.db2.gz BGOMQPWECIJEDL-WQLSENKSSA-N 1 1 450.543 2.493 20 5 JEBDMO CCOC(=O)c1nc(Cl)nc(N2CC[C@@H]3C[N@@H+](Cc4cccnc4)CCO[C@H]3C2)c1[N+](=O)[O-] ZINC001164975525 722101932 /nfs/dbraw/zinc/10/19/32/722101932.db2.gz CEMGCSNXUIGZMN-CVEARBPZSA-N 1 1 476.921 2.337 20 5 JEBDMO