smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000024684177 1071427155 /nfs/dbraw/zinc/42/71/55/1071427155.db2.gz NQMDGPGJUQGXFF-UHFFFAOYSA-N 1 2 447.539 -0.298 20 5 IBBDLO COc1ccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000024697399 1071435599 /nfs/dbraw/zinc/43/55/99/1071435599.db2.gz LZORZQDIHSMWBR-UHFFFAOYSA-N 1 2 427.483 -0.147 20 5 IBBDLO COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000024697934 1071435645 /nfs/dbraw/zinc/43/56/45/1071435645.db2.gz QSOXPWWGEIDXCS-UHFFFAOYSA-N 1 2 427.483 -0.147 20 5 IBBDLO CNc1ccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000024699230 1071435628 /nfs/dbraw/zinc/43/56/28/1071435628.db2.gz QEHZHAVDJZVOCP-UHFFFAOYSA-N 1 2 426.499 -0.114 20 5 IBBDLO CC(C)C[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000026127235 1072736840 /nfs/dbraw/zinc/73/68/40/1072736840.db2.gz MFELLXOUHBPYIT-UHFFFAOYSA-N 1 2 441.510 -0.129 20 5 IBBDLO CC(C)C[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000026127235 1072736835 /nfs/dbraw/zinc/73/68/35/1072736835.db2.gz MFELLXOUHBPYIT-UHFFFAOYSA-N 1 2 441.510 -0.129 20 5 IBBDLO CC(C)C[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000026127241 1072736947 /nfs/dbraw/zinc/73/69/47/1072736947.db2.gz GUKZAUQPFACAMM-UHFFFAOYSA-N 1 2 441.510 -0.129 20 5 IBBDLO CC(C)C[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000026127241 1072736942 /nfs/dbraw/zinc/73/69/42/1072736942.db2.gz GUKZAUQPFACAMM-UHFFFAOYSA-N 1 2 441.510 -0.129 20 5 IBBDLO COc1ccc(S(=O)(=O)N2CCN(C[C@@H](O)C[NH+]3CCOCC3)CC2)cc1[N+](=O)[O-] ZINC000026712521 1073517645 /nfs/dbraw/zinc/51/76/45/1073517645.db2.gz JLTJILHTLATTEJ-OAHLLOKOSA-N 1 2 444.510 -0.397 20 5 IBBDLO COc1ccc(S(=O)(=O)N2CCN(C[C@H](O)C[NH+]3CCOCC3)CC2)cc1[N+](=O)[O-] ZINC000026712525 1073517538 /nfs/dbraw/zinc/51/75/38/1073517538.db2.gz JLTJILHTLATTEJ-HNNXBMFYSA-N 1 2 444.510 -0.397 20 5 IBBDLO Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030338572 1072589307 /nfs/dbraw/zinc/58/93/07/1072589307.db2.gz QQNIVPJHTXZCKM-UHFFFAOYSA-N 1 2 447.539 -0.298 20 5 IBBDLO Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000030338595 1072589155 /nfs/dbraw/zinc/58/91/55/1072589155.db2.gz ZXQQWOLNWDYWLM-UHFFFAOYSA-N 1 2 447.539 -0.298 20 5 IBBDLO CC(C)[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000031345892 1072607188 /nfs/dbraw/zinc/60/71/88/1072607188.db2.gz ZBEUIJRRCFDNDP-UHFFFAOYSA-N 1 2 427.483 -0.377 20 5 IBBDLO CC(C)[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000031345892 1072607186 /nfs/dbraw/zinc/60/71/86/1072607186.db2.gz ZBEUIJRRCFDNDP-UHFFFAOYSA-N 1 2 427.483 -0.377 20 5 IBBDLO CC(C)[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000031345894 1072607097 /nfs/dbraw/zinc/60/70/97/1072607097.db2.gz RHURUARZIVPEMG-UHFFFAOYSA-N 1 2 427.483 -0.377 20 5 IBBDLO CC(C)[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000031345894 1072607092 /nfs/dbraw/zinc/60/70/92/1072607092.db2.gz RHURUARZIVPEMG-UHFFFAOYSA-N 1 2 427.483 -0.377 20 5 IBBDLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1cc([N+](=O)[O-])c[nH]c1=O ZINC000032717741 1072728553 /nfs/dbraw/zinc/72/85/53/1072728553.db2.gz GDORGSOBOZWEHA-UHFFFAOYSA-N 1 2 436.450 -0.440 20 5 IBBDLO Cc1nc([N+](=O)[O-])cn1CCC(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000109219939 1071423304 /nfs/dbraw/zinc/42/33/04/1071423304.db2.gz ZMCNILKPVFDGPZ-UHFFFAOYSA-N 1 2 429.503 -0.874 20 5 IBBDLO Cc1nc([N+](=O)[O-])cn1CC(=O)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000116045664 1072656649 /nfs/dbraw/zinc/65/66/49/1072656649.db2.gz LKPPRCLAIAUMDZ-UHFFFAOYSA-N 1 2 437.482 -0.237 20 5 IBBDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000116431848 1072656508 /nfs/dbraw/zinc/65/65/08/1072656508.db2.gz BHHRVLFORYYULH-UHFFFAOYSA-N 1 2 441.510 -0.066 20 5 IBBDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000116431848 1072656503 /nfs/dbraw/zinc/65/65/03/1072656503.db2.gz BHHRVLFORYYULH-UHFFFAOYSA-N 1 2 441.510 -0.066 20 5 IBBDLO COc1cc([N+](=O)[O-])ccc1C(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000426878610 1072182428 /nfs/dbraw/zinc/18/24/28/1072182428.db2.gz JHVLJHGWLUVGQB-UHFFFAOYSA-N 1 2 427.483 -0.147 20 5 IBBDLO O=C(Nc1ccn(CC[NH+]2CCOCC2)n1)C(=O)N1CCC(n2ccc([N+](=O)[O-])n2)CC1 ZINC000427407856 1073334061 /nfs/dbraw/zinc/33/40/61/1073334061.db2.gz YOLWTKNHGIBEKY-UHFFFAOYSA-N 1 2 446.468 0.122 20 5 IBBDLO CCC[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000429112964 1073242022 /nfs/dbraw/zinc/24/20/22/1073242022.db2.gz HKWOHFDFBJIIGR-UHFFFAOYSA-N 1 2 427.483 -0.375 20 5 IBBDLO CCC[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000429112964 1073242020 /nfs/dbraw/zinc/24/20/20/1073242020.db2.gz HKWOHFDFBJIIGR-UHFFFAOYSA-N 1 2 427.483 -0.375 20 5 IBBDLO CCC[N@@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000429126327 1073244183 /nfs/dbraw/zinc/24/41/83/1073244183.db2.gz GWMQYDURVCFJPC-UHFFFAOYSA-N 1 2 427.483 -0.375 20 5 IBBDLO CCC[N@H+](CC(N)=O)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000429126327 1073244176 /nfs/dbraw/zinc/24/41/76/1073244176.db2.gz GWMQYDURVCFJPC-UHFFFAOYSA-N 1 2 427.483 -0.375 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000433794879 1071627381 /nfs/dbraw/zinc/62/73/81/1071627381.db2.gz VEZJEKHEQUFWSW-HNNXBMFYSA-N 1 2 444.510 -0.255 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000433794881 1071627344 /nfs/dbraw/zinc/62/73/44/1071627344.db2.gz VEZJEKHEQUFWSW-OAHLLOKOSA-N 1 2 444.510 -0.255 20 5 IBBDLO CC(C)c1[nH]nc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000433826034 1071628469 /nfs/dbraw/zinc/62/84/69/1071628469.db2.gz KISZYIZEQVCIFG-UHFFFAOYSA-N 1 2 429.503 -0.309 20 5 IBBDLO CC(C)c1n[nH]c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000433826034 1071628463 /nfs/dbraw/zinc/62/84/63/1071628463.db2.gz KISZYIZEQVCIFG-UHFFFAOYSA-N 1 2 429.503 -0.309 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000434479106 1071783176 /nfs/dbraw/zinc/78/31/76/1071783176.db2.gz IUBONEDQPXXHPA-CYBMUJFWSA-N 1 2 445.498 -0.804 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000434479107 1071782968 /nfs/dbraw/zinc/78/29/68/1071782968.db2.gz IUBONEDQPXXHPA-ZDUSSCGKSA-N 1 2 445.498 -0.804 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000434485577 1071783719 /nfs/dbraw/zinc/78/37/19/1071783719.db2.gz VHXJFDRYJNETJT-HNNXBMFYSA-N 1 2 430.483 -0.585 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000434485579 1071783201 /nfs/dbraw/zinc/78/32/01/1071783201.db2.gz VHXJFDRYJNETJT-OAHLLOKOSA-N 1 2 430.483 -0.585 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000435510004 1071870852 /nfs/dbraw/zinc/87/08/52/1071870852.db2.gz FMJRVAKWNRJHQR-HNNXBMFYSA-N 1 2 445.498 -0.792 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000435510005 1071871337 /nfs/dbraw/zinc/87/13/37/1071871337.db2.gz FMJRVAKWNRJHQR-OAHLLOKOSA-N 1 2 445.498 -0.792 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000435570768 1071080129 /nfs/dbraw/zinc/08/01/29/1071080129.db2.gz YRHPIWQHYIJKRK-AWEZNQCLSA-N 1 2 445.498 -0.792 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000435570769 1071873927 /nfs/dbraw/zinc/87/39/27/1071873927.db2.gz YRHPIWQHYIJKRK-CQSZACIVSA-N 1 2 445.498 -0.792 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000435617917 1071877379 /nfs/dbraw/zinc/87/73/79/1071877379.db2.gz XKLAPWNXYUIRDJ-HNNXBMFYSA-N 1 2 445.498 -0.792 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000435617919 1071877465 /nfs/dbraw/zinc/87/74/65/1071877465.db2.gz XKLAPWNXYUIRDJ-OAHLLOKOSA-N 1 2 445.498 -0.792 20 5 IBBDLO CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@H]1CCNC1=O ZINC000440937664 1072716736 /nfs/dbraw/zinc/71/67/36/1072716736.db2.gz GUCIGTVHKXUXHW-INIZCTEOSA-N 1 2 439.494 -0.362 20 5 IBBDLO CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@H]1CCNC1=O ZINC000440937664 1072716728 /nfs/dbraw/zinc/71/67/28/1072716728.db2.gz GUCIGTVHKXUXHW-INIZCTEOSA-N 1 2 439.494 -0.362 20 5 IBBDLO CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H]1CCNC1=O ZINC000440937669 1072716639 /nfs/dbraw/zinc/71/66/39/1072716639.db2.gz GUCIGTVHKXUXHW-MRXNPFEDSA-N 1 2 439.494 -0.362 20 5 IBBDLO CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H]1CCNC1=O ZINC000440937669 1072716633 /nfs/dbraw/zinc/71/66/33/1072716633.db2.gz GUCIGTVHKXUXHW-MRXNPFEDSA-N 1 2 439.494 -0.362 20 5 IBBDLO CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@H]1CCNC1=O ZINC000440946634 1072717324 /nfs/dbraw/zinc/71/73/24/1072717324.db2.gz VQNUUXXIPIMXAE-INIZCTEOSA-N 1 2 439.494 -0.362 20 5 IBBDLO CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@H]1CCNC1=O ZINC000440946634 1072717316 /nfs/dbraw/zinc/71/73/16/1072717316.db2.gz VQNUUXXIPIMXAE-INIZCTEOSA-N 1 2 439.494 -0.362 20 5 IBBDLO CC[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1CCNC1=O ZINC000440946635 1072717171 /nfs/dbraw/zinc/71/71/71/1072717171.db2.gz VQNUUXXIPIMXAE-MRXNPFEDSA-N 1 2 439.494 -0.362 20 5 IBBDLO CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1CCNC1=O ZINC000440946635 1072717164 /nfs/dbraw/zinc/71/71/64/1072717164.db2.gz VQNUUXXIPIMXAE-MRXNPFEDSA-N 1 2 439.494 -0.362 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000441003061 1072727455 /nfs/dbraw/zinc/72/74/55/1072727455.db2.gz WVFBRFFSWPNQEY-CYBMUJFWSA-N 1 2 438.437 -0.154 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)C(=O)Nc1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000441003062 1072727481 /nfs/dbraw/zinc/72/74/81/1072727481.db2.gz WVFBRFFSWPNQEY-ZDUSSCGKSA-N 1 2 438.437 -0.154 20 5 IBBDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@@H](C)O1 ZINC000441208337 1072764527 /nfs/dbraw/zinc/76/45/27/1072764527.db2.gz YYGUYWRAVDPOMC-FMKPAKJESA-N 1 2 432.503 -0.876 20 5 IBBDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@@H](C)O1 ZINC000441208343 1072764628 /nfs/dbraw/zinc/76/46/28/1072764628.db2.gz YYGUYWRAVDPOMC-IIAWOOMASA-N 1 2 432.503 -0.876 20 5 IBBDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@H](C)O1 ZINC000441208346 1072764042 /nfs/dbraw/zinc/76/40/42/1072764042.db2.gz YYGUYWRAVDPOMC-IJEWVQPXSA-N 1 2 432.503 -0.876 20 5 IBBDLO C[C@@H]1CN(S(=O)(=O)N2CC[NH+](C[C@H](O)Cn3cc([N+](=O)[O-])cn3)CC2)C[C@H](C)O1 ZINC000441208349 1072764650 /nfs/dbraw/zinc/76/46/50/1072764650.db2.gz YYGUYWRAVDPOMC-LZWOXQAQSA-N 1 2 432.503 -0.876 20 5 IBBDLO COc1cccc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000443947668 1072595232 /nfs/dbraw/zinc/59/52/32/1072595232.db2.gz BDQXFIBQVXEMMZ-UHFFFAOYSA-N 1 2 427.483 -0.147 20 5 IBBDLO O=C(NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1)c1c[nH]c(=O)c([N+](=O)[O-])c1 ZINC000444863750 1072662111 /nfs/dbraw/zinc/66/21/11/1072662111.db2.gz ZGEZLJCZTLSUJT-UHFFFAOYSA-N 1 2 436.450 -0.028 20 5 IBBDLO O=C(NCCNc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccn(CC[NH+]2CCOCC2)n1 ZINC000448486126 1072817388 /nfs/dbraw/zinc/81/73/88/1072817388.db2.gz QWMNRWPGNPNXTO-UHFFFAOYSA-N 1 2 431.453 0.290 20 5 IBBDLO COc1ccc(CNC(=O)C(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)cc1[N+](=O)[O-] ZINC000448495922 1072818194 /nfs/dbraw/zinc/81/81/94/1072818194.db2.gz NDTCMHJWPPXSSX-UHFFFAOYSA-N 1 2 432.437 0.387 20 5 IBBDLO O=C(NCCNc1ccccc1[N+](=O)[O-])C(=O)Nc1ccn(CC[NH+]2CCOCC2)n1 ZINC000448511132 1072819798 /nfs/dbraw/zinc/81/97/98/1072819798.db2.gz RWQVBSURAQIFRF-UHFFFAOYSA-N 1 2 431.453 0.290 20 5 IBBDLO CNc1c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cccc1[N+](=O)[O-] ZINC000462904019 1072479452 /nfs/dbraw/zinc/47/94/52/1072479452.db2.gz GJECJVGXFWPOCS-UHFFFAOYSA-N 1 2 426.499 -0.114 20 5 IBBDLO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+]([C@@H]2COC[C@H]2O)CC1 ZINC000463078363 1072484468 /nfs/dbraw/zinc/48/44/68/1072484468.db2.gz WVPFSNGWBNYCHC-QZTJIDSGSA-N 1 2 442.494 -0.503 20 5 IBBDLO O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CC[NH+]([C@H]2COC[C@H]2O)CC1 ZINC000463078364 1072484521 /nfs/dbraw/zinc/48/45/21/1072484521.db2.gz WVPFSNGWBNYCHC-ZWKOTPCHSA-N 1 2 442.494 -0.503 20 5 IBBDLO O=[N+]([O-])c1ccc(S(=O)(=O)NCCNS(=O)(=O)CCC[NH+]2CCOCC2)cc1 ZINC000463346072 1072503592 /nfs/dbraw/zinc/50/35/92/1072503592.db2.gz RCAKXXNQBOUIOI-UHFFFAOYSA-N 1 2 436.512 -0.485 20 5 IBBDLO O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)CCC[NH+]2CCOCC2)c1 ZINC000463355028 1072504414 /nfs/dbraw/zinc/50/44/14/1072504414.db2.gz SLABTIYHKQCHJP-UHFFFAOYSA-N 1 2 436.512 -0.485 20 5 IBBDLO O=[N+]([O-])c1ccccc1S(=O)(=O)NCCNS(=O)(=O)CCC[NH+]1CCOCC1 ZINC000463421228 1072509065 /nfs/dbraw/zinc/50/90/65/1072509065.db2.gz YKPURTKIIWPIHR-UHFFFAOYSA-N 1 2 436.512 -0.485 20 5 IBBDLO O=C(Cc1cc2c(cc1[N+](=O)[O-])OCCO2)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000465126868 1072569647 /nfs/dbraw/zinc/56/96/47/1072569647.db2.gz KLVRSIKMPJIIQU-HNNXBMFYSA-N 1 2 434.449 -0.042 20 5 IBBDLO O=C(Cc1cc2c(cc1[N+](=O)[O-])OCCO2)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000465126869 1072569698 /nfs/dbraw/zinc/56/96/98/1072569698.db2.gz KLVRSIKMPJIIQU-OAHLLOKOSA-N 1 2 434.449 -0.042 20 5 IBBDLO Cc1c(C(=O)Nc2ccn(CC[NH+]3CCOCC3)n2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000469166269 1073317602 /nfs/dbraw/zinc/31/76/02/1073317602.db2.gz FFEJJHCIRRKCND-UHFFFAOYSA-N 1 2 438.466 0.332 20 5 IBBDLO CC[C@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000469552481 1074622267 /nfs/dbraw/zinc/62/22/67/1074622267.db2.gz SMVBAFGXLQKKHU-CABCVRRESA-N 1 2 437.501 -0.123 20 5 IBBDLO CC[C@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000469552482 1074622248 /nfs/dbraw/zinc/62/22/48/1074622248.db2.gz SMVBAFGXLQKKHU-GJZGRUSLSA-N 1 2 437.501 -0.123 20 5 IBBDLO CC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000469552483 1074622257 /nfs/dbraw/zinc/62/22/57/1074622257.db2.gz SMVBAFGXLQKKHU-HUUCEWRRSA-N 1 2 437.501 -0.123 20 5 IBBDLO CC[C@@H](Nc1c([N+](=O)[O-])c(C)nn1C)C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000469552484 1074622320 /nfs/dbraw/zinc/62/23/20/1074622320.db2.gz SMVBAFGXLQKKHU-LSDHHAIUSA-N 1 2 437.501 -0.123 20 5 IBBDLO CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c1)C2 ZINC000469879973 1074631304 /nfs/dbraw/zinc/63/13/04/1074631304.db2.gz ORPICXPRDSGKGT-UHFFFAOYSA-N 1 2 440.420 -0.117 20 5 IBBDLO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCN([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000471321397 1070871449 /nfs/dbraw/zinc/87/14/49/1070871449.db2.gz NPSKQQVJGMTLFM-DLBZAZTESA-N 1 2 435.462 -0.304 20 5 IBBDLO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCN([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000471321398 1070871126 /nfs/dbraw/zinc/87/11/26/1070871126.db2.gz NPSKQQVJGMTLFM-IAGOWNOFSA-N 1 2 435.462 -0.304 20 5 IBBDLO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCN([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000471321399 1070871613 /nfs/dbraw/zinc/87/16/13/1070871613.db2.gz NPSKQQVJGMTLFM-IRXDYDNUSA-N 1 2 435.462 -0.304 20 5 IBBDLO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCN([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000471321400 1070871658 /nfs/dbraw/zinc/87/16/58/1070871658.db2.gz NPSKQQVJGMTLFM-SJORKVTESA-N 1 2 435.462 -0.304 20 5 IBBDLO COc1c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cccc1[N+](=O)[O-] ZINC000474788358 1072547138 /nfs/dbraw/zinc/54/71/38/1072547138.db2.gz ROYKLZMTFVNEPP-UHFFFAOYSA-N 1 2 427.483 -0.147 20 5 IBBDLO O=C(C(=O)N1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CC1)N1CCOCC1 ZINC000477066477 1073079700 /nfs/dbraw/zinc/07/97/00/1073079700.db2.gz MTASMZKHEAZXBZ-UHFFFAOYSA-N 1 2 442.432 -0.076 20 5 IBBDLO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@H](O)C[NH+]2CCOCC2)CC1 ZINC000477382566 1073096777 /nfs/dbraw/zinc/09/67/77/1073096777.db2.gz FRQQCAQMWAQPDX-KRWDZBQOSA-N 1 2 428.511 -0.097 20 5 IBBDLO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C[C@@H](O)C[NH+]2CCOCC2)CC1 ZINC000477382568 1070992232 /nfs/dbraw/zinc/99/22/32/1070992232.db2.gz FRQQCAQMWAQPDX-QGZVFWFLSA-N 1 2 428.511 -0.097 20 5 IBBDLO O=C(CN1C(=O)C(=O)N(CCC[NH+]2CCOCC2)C1=O)N1CCc2cc([N+](=O)[O-])ccc21 ZINC000477628754 1073111983 /nfs/dbraw/zinc/11/19/83/1073111983.db2.gz QDXRDMFLUCKSGS-UHFFFAOYSA-N 1 2 445.432 -0.003 20 5 IBBDLO COC(=O)c1cnc(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000478284427 1073210896 /nfs/dbraw/zinc/21/08/96/1073210896.db2.gz RCEPHLDWVCHGAD-UHFFFAOYSA-N 1 2 428.471 -0.609 20 5 IBBDLO Cc1cc(OCC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)ccc1[N+](=O)[O-] ZINC000481001880 1073357175 /nfs/dbraw/zinc/35/71/75/1073357175.db2.gz DQKAJCQDXYXTQT-UHFFFAOYSA-N 1 2 441.510 -0.082 20 5 IBBDLO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000486500802 1073549110 /nfs/dbraw/zinc/54/91/10/1073549110.db2.gz FSOXASPLUFTGBN-UHFFFAOYSA-N 1 2 439.432 -0.081 20 5 IBBDLO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)N1CC[NH+](CCn2cncn2)CC1 ZINC000487555352 1073571178 /nfs/dbraw/zinc/57/11/78/1073571178.db2.gz GDRHKJURPOYCDO-UHFFFAOYSA-N 1 2 437.482 -0.301 20 5 IBBDLO CN(CC(=O)N1CC[NH+](CCn2cncn2)CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000487573676 1073571811 /nfs/dbraw/zinc/57/18/11/1073571811.db2.gz NUKYHIBOKBKKHH-UHFFFAOYSA-N 1 2 437.482 -0.349 20 5 IBBDLO COC(=O)c1cc(NC(=O)C(=O)N(C)C[C@H](O)C[NH+]2CCOCC2)c(C)c([N+](=O)[O-])c1 ZINC000487759847 1073576743 /nfs/dbraw/zinc/57/67/43/1073576743.db2.gz KWXJFXZVZYDXDP-AWEZNQCLSA-N 1 2 438.437 -0.220 20 5 IBBDLO COC(=O)c1cc(NC(=O)C(=O)N(C)C[C@@H](O)C[NH+]2CCOCC2)c(C)c([N+](=O)[O-])c1 ZINC000487759848 1072625673 /nfs/dbraw/zinc/62/56/73/1072625673.db2.gz KWXJFXZVZYDXDP-CQSZACIVSA-N 1 2 438.437 -0.220 20 5 IBBDLO O=C(NCCn1cc([N+](=O)[O-])cn1)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000490342487 1073640082 /nfs/dbraw/zinc/64/00/82/1073640082.db2.gz KBWFWXWXNXSFPG-UHFFFAOYSA-N 1 2 431.457 -0.050 20 5 IBBDLO O=C(NCCn1cc([N+](=O)[O-])cn1)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000490342487 1073640075 /nfs/dbraw/zinc/64/00/75/1073640075.db2.gz KBWFWXWXNXSFPG-UHFFFAOYSA-N 1 2 431.457 -0.050 20 5 IBBDLO O=C(c1ccc(C(=O)N2CCN(CCO)CC2)c([N+](=O)[O-])c1)N1CC[NH+](CCO)CC1 ZINC000494201927 1072622770 /nfs/dbraw/zinc/62/27/70/1072622770.db2.gz PTRPJXJSHPDTMT-UHFFFAOYSA-N 1 2 435.481 -0.905 20 5 IBBDLO C[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1nncn1C ZINC000494782946 1072644291 /nfs/dbraw/zinc/64/42/91/1072644291.db2.gz DKTFQIJTHGBFMD-CYBMUJFWSA-N 1 2 437.482 -0.093 20 5 IBBDLO C[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)c1nncn1C ZINC000494782947 1072644377 /nfs/dbraw/zinc/64/43/77/1072644377.db2.gz DKTFQIJTHGBFMD-ZDUSSCGKSA-N 1 2 437.482 -0.093 20 5 IBBDLO C[C@@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1nncn1C ZINC000494788374 1072645343 /nfs/dbraw/zinc/64/53/43/1072645343.db2.gz QVHMZTYYEQQVQR-CYBMUJFWSA-N 1 2 437.482 -0.093 20 5 IBBDLO C[C@H]([NH2+]CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)c1nncn1C ZINC000494788375 1072645562 /nfs/dbraw/zinc/64/55/62/1072645562.db2.gz QVHMZTYYEQQVQR-ZDUSSCGKSA-N 1 2 437.482 -0.093 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000496954325 1072740475 /nfs/dbraw/zinc/74/04/75/1072740475.db2.gz APLUMXZXLSDZMT-HNNXBMFYSA-N 1 2 430.483 -0.585 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000496954335 1072740578 /nfs/dbraw/zinc/74/05/78/1072740578.db2.gz APLUMXZXLSDZMT-OAHLLOKOSA-N 1 2 430.483 -0.585 20 5 IBBDLO COC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000496989014 1072742934 /nfs/dbraw/zinc/74/29/34/1072742934.db2.gz SLGPVOJXLLSAJF-AWEZNQCLSA-N 1 2 425.423 -0.161 20 5 IBBDLO COC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000496989014 1072742922 /nfs/dbraw/zinc/74/29/22/1072742922.db2.gz SLGPVOJXLLSAJF-AWEZNQCLSA-N 1 2 425.423 -0.161 20 5 IBBDLO CN(C[C@H](O)C[NH+]1CCOCC1)C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000497016609 1072744032 /nfs/dbraw/zinc/74/40/32/1072744032.db2.gz APBUPNYXQBOANS-HNNXBMFYSA-N 1 2 430.483 -0.633 20 5 IBBDLO CN(C[C@@H](O)C[NH+]1CCOCC1)C(=O)CN(C)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000497016610 1072744151 /nfs/dbraw/zinc/74/41/51/1072744151.db2.gz APBUPNYXQBOANS-OAHLLOKOSA-N 1 2 430.483 -0.633 20 5 IBBDLO Cc1nn(C)c(C(=O)NCCS(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1[N+](=O)[O-] ZINC000498556262 1072857710 /nfs/dbraw/zinc/85/77/10/1072857710.db2.gz GIKULMYEXHBTQF-UHFFFAOYSA-N 1 2 437.482 -0.086 20 5 IBBDLO COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@H](C[N@@H+](C)CC(N)=O)C1 ZINC000499677498 1073207064 /nfs/dbraw/zinc/20/70/64/1073207064.db2.gz OWJPKRTZJNBVIK-GFCCVEGCSA-N 1 2 430.439 -0.812 20 5 IBBDLO COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@H](C[N@H+](C)CC(N)=O)C1 ZINC000499677498 1073207055 /nfs/dbraw/zinc/20/70/55/1073207055.db2.gz OWJPKRTZJNBVIK-GFCCVEGCSA-N 1 2 430.439 -0.812 20 5 IBBDLO COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@@H](C[N@@H+](C)CC(N)=O)C1 ZINC000499677499 1073207236 /nfs/dbraw/zinc/20/72/36/1073207236.db2.gz OWJPKRTZJNBVIK-LBPRGKRZSA-N 1 2 430.439 -0.812 20 5 IBBDLO COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCO[C@@H](C[N@H+](C)CC(N)=O)C1 ZINC000499677499 1073207228 /nfs/dbraw/zinc/20/72/28/1073207228.db2.gz OWJPKRTZJNBVIK-LBPRGKRZSA-N 1 2 430.439 -0.812 20 5 IBBDLO O=C(C[N@@H+]1CCSC[C@@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000501533616 1071660265 /nfs/dbraw/zinc/66/02/65/1071660265.db2.gz BGZJSBNNTIYRCG-HNNXBMFYSA-N 1 2 444.535 -0.163 20 5 IBBDLO O=C(C[N@H+]1CCSC[C@@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000501533616 1071660263 /nfs/dbraw/zinc/66/02/63/1071660263.db2.gz BGZJSBNNTIYRCG-HNNXBMFYSA-N 1 2 444.535 -0.163 20 5 IBBDLO O=C(C[N@@H+]1CCSC[C@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000501533617 1071660170 /nfs/dbraw/zinc/66/01/70/1071660170.db2.gz BGZJSBNNTIYRCG-OAHLLOKOSA-N 1 2 444.535 -0.163 20 5 IBBDLO O=C(C[N@H+]1CCSC[C@H]1CO)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000501533617 1071660167 /nfs/dbraw/zinc/66/01/67/1071660167.db2.gz BGZJSBNNTIYRCG-OAHLLOKOSA-N 1 2 444.535 -0.163 20 5 IBBDLO O=C(C[N@@H+]1CCSC[C@@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000501541103 1071660756 /nfs/dbraw/zinc/66/07/56/1071660756.db2.gz QXNUSKXSRRGIFA-HNNXBMFYSA-N 1 2 444.535 -0.163 20 5 IBBDLO O=C(C[N@H+]1CCSC[C@@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000501541103 1071660752 /nfs/dbraw/zinc/66/07/52/1071660752.db2.gz QXNUSKXSRRGIFA-HNNXBMFYSA-N 1 2 444.535 -0.163 20 5 IBBDLO O=C(C[N@@H+]1CCSC[C@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000501541104 1071660800 /nfs/dbraw/zinc/66/08/00/1071660800.db2.gz QXNUSKXSRRGIFA-OAHLLOKOSA-N 1 2 444.535 -0.163 20 5 IBBDLO O=C(C[N@H+]1CCSC[C@H]1CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000501541104 1071660798 /nfs/dbraw/zinc/66/07/98/1071660798.db2.gz QXNUSKXSRRGIFA-OAHLLOKOSA-N 1 2 444.535 -0.163 20 5 IBBDLO CNC(=O)c1ccc(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000507115203 1072185629 /nfs/dbraw/zinc/18/56/29/1072185629.db2.gz GRDJLMMJYAGISL-UHFFFAOYSA-N 1 2 426.499 -0.431 20 5 IBBDLO Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c([N+](=O)[O-])c1 ZINC000507486023 1072208733 /nfs/dbraw/zinc/20/87/33/1072208733.db2.gz UTJWXAMQAMNLJO-UHFFFAOYSA-N 1 2 447.539 -0.298 20 5 IBBDLO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000508708712 1072960059 /nfs/dbraw/zinc/96/00/59/1072960059.db2.gz DUYMYHJPCIUDFK-INIZCTEOSA-N 1 2 439.494 -0.362 20 5 IBBDLO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000508708712 1072960052 /nfs/dbraw/zinc/96/00/52/1072960052.db2.gz DUYMYHJPCIUDFK-INIZCTEOSA-N 1 2 439.494 -0.362 20 5 IBBDLO CNC(=O)[C@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000508708713 1072959907 /nfs/dbraw/zinc/95/99/07/1072959907.db2.gz DUYMYHJPCIUDFK-MRXNPFEDSA-N 1 2 439.494 -0.362 20 5 IBBDLO CNC(=O)[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000508708713 1072959899 /nfs/dbraw/zinc/95/98/99/1072959899.db2.gz DUYMYHJPCIUDFK-MRXNPFEDSA-N 1 2 439.494 -0.362 20 5 IBBDLO CNC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000508709233 1072960641 /nfs/dbraw/zinc/96/06/41/1072960641.db2.gz IYZYWSSMVJDNMY-INIZCTEOSA-N 1 2 439.494 -0.362 20 5 IBBDLO CNC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000508709233 1072960634 /nfs/dbraw/zinc/96/06/34/1072960634.db2.gz IYZYWSSMVJDNMY-INIZCTEOSA-N 1 2 439.494 -0.362 20 5 IBBDLO CNC(=O)[C@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000508709234 1072960438 /nfs/dbraw/zinc/96/04/38/1072960438.db2.gz IYZYWSSMVJDNMY-MRXNPFEDSA-N 1 2 439.494 -0.362 20 5 IBBDLO CNC(=O)[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000508709234 1072960428 /nfs/dbraw/zinc/96/04/28/1072960428.db2.gz IYZYWSSMVJDNMY-MRXNPFEDSA-N 1 2 439.494 -0.362 20 5 IBBDLO O=C(CCn1cc([N+](=O)[O-])cn1)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000508860675 1072467866 /nfs/dbraw/zinc/46/78/66/1072467866.db2.gz QZJSIDFELVOUNV-UHFFFAOYSA-N 1 2 437.482 -0.155 20 5 IBBDLO NC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510079245 1070811027 /nfs/dbraw/zinc/81/10/27/1070811027.db2.gz LQQPNMFNBWOBDO-HNNXBMFYSA-N 1 2 425.467 -0.623 20 5 IBBDLO NC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510079245 1070810996 /nfs/dbraw/zinc/81/09/96/1070810996.db2.gz LQQPNMFNBWOBDO-HNNXBMFYSA-N 1 2 425.467 -0.623 20 5 IBBDLO NC(=O)[C@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510079246 1070810649 /nfs/dbraw/zinc/81/06/49/1070810649.db2.gz LQQPNMFNBWOBDO-OAHLLOKOSA-N 1 2 425.467 -0.623 20 5 IBBDLO NC(=O)[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510079246 1070810632 /nfs/dbraw/zinc/81/06/32/1070810632.db2.gz LQQPNMFNBWOBDO-OAHLLOKOSA-N 1 2 425.467 -0.623 20 5 IBBDLO NC(=O)[C@@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510079840 1070810722 /nfs/dbraw/zinc/81/07/22/1070810722.db2.gz PZQZIPDYUUBIOP-HNNXBMFYSA-N 1 2 425.467 -0.623 20 5 IBBDLO NC(=O)[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510079840 1070810695 /nfs/dbraw/zinc/81/06/95/1070810695.db2.gz PZQZIPDYUUBIOP-HNNXBMFYSA-N 1 2 425.467 -0.623 20 5 IBBDLO NC(=O)[C@H]1CCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510079841 1070810474 /nfs/dbraw/zinc/81/04/74/1070810474.db2.gz PZQZIPDYUUBIOP-OAHLLOKOSA-N 1 2 425.467 -0.623 20 5 IBBDLO NC(=O)[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510079841 1070810441 /nfs/dbraw/zinc/81/04/41/1070810441.db2.gz PZQZIPDYUUBIOP-OAHLLOKOSA-N 1 2 425.467 -0.623 20 5 IBBDLO NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510454939 1070992214 /nfs/dbraw/zinc/99/22/14/1070992214.db2.gz KCMDGJOWORENEM-INIZCTEOSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510454939 1070992210 /nfs/dbraw/zinc/99/22/10/1070992210.db2.gz KCMDGJOWORENEM-INIZCTEOSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)[C@H]1CCCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510454943 1070993020 /nfs/dbraw/zinc/99/30/20/1070993020.db2.gz KCMDGJOWORENEM-MRXNPFEDSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)[C@H]1CCCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000510454943 1070993015 /nfs/dbraw/zinc/99/30/15/1070993015.db2.gz KCMDGJOWORENEM-MRXNPFEDSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)[C@@H]1CCCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510458977 1070992962 /nfs/dbraw/zinc/99/29/62/1070992962.db2.gz SKWBGKQDYPQBEB-INIZCTEOSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)[C@@H]1CCCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510458977 1070992959 /nfs/dbraw/zinc/99/29/59/1070992959.db2.gz SKWBGKQDYPQBEB-INIZCTEOSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)[C@H]1CCCC[N@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510458979 1070992885 /nfs/dbraw/zinc/99/28/85/1070992885.db2.gz SKWBGKQDYPQBEB-MRXNPFEDSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)[C@H]1CCCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000510458979 1070992876 /nfs/dbraw/zinc/99/28/76/1070992876.db2.gz SKWBGKQDYPQBEB-MRXNPFEDSA-N 1 2 439.494 -0.233 20 5 IBBDLO C[C@H](CNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000511040514 1071060588 /nfs/dbraw/zinc/06/05/88/1071060588.db2.gz QNGQACQVPVEMIY-CYBMUJFWSA-N 1 2 428.515 -0.204 20 5 IBBDLO C[C@@H](CNC(=O)CCNc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])[NH+]1CCN(C)CC1 ZINC000511040515 1071060619 /nfs/dbraw/zinc/06/06/19/1071060619.db2.gz QNGQACQVPVEMIY-ZDUSSCGKSA-N 1 2 428.515 -0.204 20 5 IBBDLO COc1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)ccc1[N+](=O)[O-] ZINC000511269481 1071232116 /nfs/dbraw/zinc/23/21/16/1071232116.db2.gz VVRLDPIJGMPFGN-UHFFFAOYSA-N 1 2 427.483 -0.147 20 5 IBBDLO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1COC[C@H]1O ZINC000512165670 1071468935 /nfs/dbraw/zinc/46/89/35/1071468935.db2.gz HKKKUJDZBATALY-HZPDHXFCSA-N 1 2 428.467 -0.881 20 5 IBBDLO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1COC[C@H]1O ZINC000512165670 1071468929 /nfs/dbraw/zinc/46/89/29/1071468929.db2.gz HKKKUJDZBATALY-HZPDHXFCSA-N 1 2 428.467 -0.881 20 5 IBBDLO C[N@@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H]1COC[C@H]1O ZINC000512179606 1071471187 /nfs/dbraw/zinc/47/11/87/1071471187.db2.gz LTDHCNNBQMDXMC-HZPDHXFCSA-N 1 2 428.467 -0.881 20 5 IBBDLO C[N@H+](CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1)[C@@H]1COC[C@H]1O ZINC000512179606 1071471182 /nfs/dbraw/zinc/47/11/82/1071471182.db2.gz LTDHCNNBQMDXMC-HZPDHXFCSA-N 1 2 428.467 -0.881 20 5 IBBDLO CS(=O)(=O)c1ccc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1[N+](=O)[O-] ZINC000513471014 1071630963 /nfs/dbraw/zinc/63/09/63/1071630963.db2.gz JPIOWGMSZSTMIK-AWEZNQCLSA-N 1 2 440.478 -0.339 20 5 IBBDLO CS(=O)(=O)c1ccc(C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1[N+](=O)[O-] ZINC000513471018 1071630923 /nfs/dbraw/zinc/63/09/23/1071630923.db2.gz JPIOWGMSZSTMIK-CQSZACIVSA-N 1 2 440.478 -0.339 20 5 IBBDLO Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000515709501 1071903242 /nfs/dbraw/zinc/90/32/42/1071903242.db2.gz PBVMCJKQCDQWFA-UHFFFAOYSA-N 1 2 447.539 -0.298 20 5 IBBDLO COc1ccc([N+](=O)[O-])c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000518682423 1072078782 /nfs/dbraw/zinc/07/87/82/1072078782.db2.gz MCPDGVGSWZPRMV-UHFFFAOYSA-N 1 2 427.483 -0.147 20 5 IBBDLO O=C([C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000521176163 1072420008 /nfs/dbraw/zinc/42/00/08/1072420008.db2.gz SHBNNVBAHNVACD-INIZCTEOSA-N 1 2 432.481 -0.181 20 5 IBBDLO O=C([C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000521176166 1072420036 /nfs/dbraw/zinc/42/00/36/1072420036.db2.gz SHBNNVBAHNVACD-MRXNPFEDSA-N 1 2 432.481 -0.181 20 5 IBBDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000521745601 1072464316 /nfs/dbraw/zinc/46/43/16/1072464316.db2.gz ZYEAQNAGCMSDEB-UHFFFAOYSA-N 1 2 441.510 -0.066 20 5 IBBDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000521745601 1072464298 /nfs/dbraw/zinc/46/42/98/1072464298.db2.gz ZYEAQNAGCMSDEB-UHFFFAOYSA-N 1 2 441.510 -0.066 20 5 IBBDLO Cc1cc(S(=O)(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)ccc1[N+](=O)[O-] ZINC000522413754 1072527800 /nfs/dbraw/zinc/52/78/00/1072527800.db2.gz QEYIHVLJNUMGHG-UHFFFAOYSA-N 1 2 447.539 -0.298 20 5 IBBDLO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000522900939 1072584224 /nfs/dbraw/zinc/58/42/24/1072584224.db2.gz FXSNUSKWASGGSF-AWEZNQCLSA-N 1 2 447.448 -0.631 20 5 IBBDLO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000522900940 1072584108 /nfs/dbraw/zinc/58/41/08/1072584108.db2.gz FXSNUSKWASGGSF-CQSZACIVSA-N 1 2 447.448 -0.631 20 5 IBBDLO CCCc1n[nH]c(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000523123136 1072633787 /nfs/dbraw/zinc/63/37/87/1072633787.db2.gz QVZNGUNBULUDPM-UHFFFAOYSA-N 1 2 429.503 -0.480 20 5 IBBDLO CCCc1[nH]nc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000523123136 1072633783 /nfs/dbraw/zinc/63/37/83/1072633783.db2.gz QVZNGUNBULUDPM-UHFFFAOYSA-N 1 2 429.503 -0.480 20 5 IBBDLO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000524057496 1072694227 /nfs/dbraw/zinc/69/42/27/1072694227.db2.gz QWNFZPSDVQEBME-CYBMUJFWSA-N 1 2 445.432 -0.760 20 5 IBBDLO O=C(CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000524057497 1072694300 /nfs/dbraw/zinc/69/43/00/1072694300.db2.gz QWNFZPSDVQEBME-ZDUSSCGKSA-N 1 2 445.432 -0.760 20 5 IBBDLO C[C@@H](C[NH+]1CCN(C)CC1)NC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000524202336 1072698237 /nfs/dbraw/zinc/69/82/37/1072698237.db2.gz MSHIFYFRVZENDH-AWEZNQCLSA-N 1 2 428.515 -0.192 20 5 IBBDLO C[C@H](C[NH+]1CCN(C)CC1)NC(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000524202337 1072698053 /nfs/dbraw/zinc/69/80/53/1072698053.db2.gz MSHIFYFRVZENDH-CQSZACIVSA-N 1 2 428.515 -0.192 20 5 IBBDLO COc1ccc(CC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)cc1[N+](=O)[O-] ZINC000524356035 1072705893 /nfs/dbraw/zinc/70/58/93/1072705893.db2.gz KHQHNEBDSSDONQ-UHFFFAOYSA-N 1 2 441.510 -0.218 20 5 IBBDLO O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000524569190 1072714675 /nfs/dbraw/zinc/71/46/75/1072714675.db2.gz DKUOVYOLQVZBQA-INIZCTEOSA-N 1 2 448.480 -0.557 20 5 IBBDLO O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000524569191 1072714621 /nfs/dbraw/zinc/71/46/21/1072714621.db2.gz DKUOVYOLQVZBQA-MRXNPFEDSA-N 1 2 448.480 -0.557 20 5 IBBDLO COC(=O)CN(C)C(=O)CC[NH+]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000525120463 1072738991 /nfs/dbraw/zinc/73/89/91/1072738991.db2.gz AHBAGTIICNOSIA-UHFFFAOYSA-N 1 2 428.467 -0.077 20 5 IBBDLO COC(=O)CN(C)C(=O)CC[NH+]1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000525634803 1072765135 /nfs/dbraw/zinc/76/51/35/1072765135.db2.gz RALPLKZOSDMTRY-UHFFFAOYSA-N 1 2 428.467 -0.077 20 5 IBBDLO COc1ccc(NC(=O)C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c([N+](=O)[O-])c1 ZINC000532707157 1072896358 /nfs/dbraw/zinc/89/63/58/1072896358.db2.gz QKJRXBNSBZCMNW-GDBMZVCRSA-N 1 2 428.467 -0.371 20 5 IBBDLO 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COC(=O)c1cc(C)nc(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000579574932 1070924176 /nfs/dbraw/zinc/92/41/76/1070924176.db2.gz HMJWYMBOZCZRTQ-UHFFFAOYSA-N 1 2 442.498 -0.301 20 5 IBBDLO CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NC[C@H]2C[NH+]3CCN2CC3)cc1[N+](=O)[O-] ZINC000579774560 1070941002 /nfs/dbraw/zinc/94/10/02/1070941002.db2.gz UOOFLRIXPFWFPZ-AWEZNQCLSA-N 1 2 440.526 -0.191 20 5 IBBDLO CC(C)Nc1ccc(S(=O)(=O)NCC(=O)NC[C@@H]2C[NH+]3CCN2CC3)cc1[N+](=O)[O-] ZINC000579774572 1070801576 /nfs/dbraw/zinc/80/15/76/1070801576.db2.gz UOOFLRIXPFWFPZ-CQSZACIVSA-N 1 2 440.526 -0.191 20 5 IBBDLO COC(=O)c1ccc([N+](=O)[O-])c(CN2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1 ZINC000589495779 1072199609 /nfs/dbraw/zinc/19/96/09/1072199609.db2.gz LXZORKIHPHKZTM-UHFFFAOYSA-N 1 2 441.510 -0.009 20 5 IBBDLO COc1ccc([N+](=O)[O-])cc1NC(=O)CC[NH+]1CCN(C(=O)C(=O)N2CCOCC2)CC1 ZINC000592994547 1072250990 /nfs/dbraw/zinc/25/09/90/1072250990.db2.gz GPIQVSKTZFCLJL-UHFFFAOYSA-N 1 2 449.464 -0.065 20 5 IBBDLO COc1cc([N+](=O)[O-])ccc1NC(=O)CC[NH+]1CCN(C(=O)C(=O)N2CCOCC2)CC1 ZINC000592994555 1072251069 /nfs/dbraw/zinc/25/10/69/1072251069.db2.gz KSLJTQPVNFHCGR-UHFFFAOYSA-N 1 2 449.464 -0.065 20 5 IBBDLO COc1ccc(S(=O)(=O)N2CC[NH+](CCCC(=O)NC(N)=O)CC2)cc1[N+](=O)[O-] ZINC000604484517 1072320983 /nfs/dbraw/zinc/32/09/83/1072320983.db2.gz AGOCWPGRVSJBIK-UHFFFAOYSA-N 1 2 429.455 -0.115 20 5 IBBDLO Cc1nn(CCC(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c(C)c1[N+](=O)[O-] ZINC000608800318 1072403196 /nfs/dbraw/zinc/40/31/96/1072403196.db2.gz PHVIWPIFEVJPMF-UHFFFAOYSA-N 1 2 443.530 -0.565 20 5 IBBDLO COC(=O)CNC(=O)CC[NH+]1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)CC1 ZINC000609487412 1072965569 /nfs/dbraw/zinc/96/55/69/1072965569.db2.gz BGELFZSHBDUCQB-UHFFFAOYSA-N 1 2 428.467 -0.111 20 5 IBBDLO COC(=O)CN(C)C(=O)CC[NH+]1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000609488892 1072965727 /nfs/dbraw/zinc/96/57/27/1072965727.db2.gz KCAZHURIJVRYAQ-UHFFFAOYSA-N 1 2 428.467 -0.077 20 5 IBBDLO CS(=O)(=O)c1cc(C(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc([N+](=O)[O-])c1 ZINC000609835986 1072974200 /nfs/dbraw/zinc/97/42/00/1072974200.db2.gz BAARROOIJHAOGO-AWEZNQCLSA-N 1 2 440.478 -0.339 20 5 IBBDLO CS(=O)(=O)c1cc(C(=O)N[C@@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc([N+](=O)[O-])c1 ZINC000609835987 1070844357 /nfs/dbraw/zinc/84/43/57/1070844357.db2.gz BAARROOIJHAOGO-CQSZACIVSA-N 1 2 440.478 -0.339 20 5 IBBDLO C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609836128 1072975113 /nfs/dbraw/zinc/97/51/13/1072975113.db2.gz MKBRLFRDKYDHOJ-GDBMZVCRSA-N 1 2 433.465 -0.238 20 5 IBBDLO C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609836129 1072975156 /nfs/dbraw/zinc/97/51/56/1072975156.db2.gz MKBRLFRDKYDHOJ-GOEBONIOSA-N 1 2 433.465 -0.238 20 5 IBBDLO C[C@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609836130 1072975269 /nfs/dbraw/zinc/97/52/69/1072975269.db2.gz MKBRLFRDKYDHOJ-HOCLYGCPSA-N 1 2 433.465 -0.238 20 5 IBBDLO C[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609836131 1072975185 /nfs/dbraw/zinc/97/51/85/1072975185.db2.gz MKBRLFRDKYDHOJ-ZBFHGGJFSA-N 1 2 433.465 -0.238 20 5 IBBDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000609836236 1072975305 /nfs/dbraw/zinc/97/53/05/1072975305.db2.gz XUEFXJZWKPXTIO-HNNXBMFYSA-N 1 2 429.437 -0.162 20 5 IBBDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1 ZINC000609836237 1072975335 /nfs/dbraw/zinc/97/53/35/1072975335.db2.gz XUEFXJZWKPXTIO-OAHLLOKOSA-N 1 2 429.437 -0.162 20 5 IBBDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000609880634 1072977307 /nfs/dbraw/zinc/97/73/07/1072977307.db2.gz AZTUNKFTZYLQOY-CABCVRRESA-N 1 2 449.464 -0.158 20 5 IBBDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000609880635 1072977442 /nfs/dbraw/zinc/97/74/42/1072977442.db2.gz AZTUNKFTZYLQOY-GJZGRUSLSA-N 1 2 449.464 -0.158 20 5 IBBDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000609880636 1072977522 /nfs/dbraw/zinc/97/75/22/1072977522.db2.gz AZTUNKFTZYLQOY-HUUCEWRRSA-N 1 2 449.464 -0.158 20 5 IBBDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)[C@H]1CCCN1C(=O)c1ccc([N+](=O)[O-])o1 ZINC000609880637 1072977414 /nfs/dbraw/zinc/97/74/14/1072977414.db2.gz AZTUNKFTZYLQOY-LSDHHAIUSA-N 1 2 449.464 -0.158 20 5 IBBDLO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609880648 1072977264 /nfs/dbraw/zinc/97/72/64/1072977264.db2.gz CBPRBQFPCGDQPM-INIZCTEOSA-N 1 2 433.465 -0.236 20 5 IBBDLO O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1 ZINC000609880649 1072977291 /nfs/dbraw/zinc/97/72/91/1072977291.db2.gz CBPRBQFPCGDQPM-MRXNPFEDSA-N 1 2 433.465 -0.236 20 5 IBBDLO O=C(N[C@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000609880880 1072977850 /nfs/dbraw/zinc/97/78/50/1072977850.db2.gz LDNZHCNFOLXYJX-AWEZNQCLSA-N 1 2 429.437 -0.162 20 5 IBBDLO O=C(N[C@@H]1CC(=O)N(CC[NH+]2CCOCC2)C1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000609880887 1072978047 /nfs/dbraw/zinc/97/80/47/1072978047.db2.gz LDNZHCNFOLXYJX-CQSZACIVSA-N 1 2 429.437 -0.162 20 5 IBBDLO CCOC(=O)c1ccnc(N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c1[N+](=O)[O-] ZINC000609961495 1072979645 /nfs/dbraw/zinc/97/96/45/1072979645.db2.gz UWPLBVMLTJQCHW-UHFFFAOYSA-N 1 2 442.498 -0.219 20 5 IBBDLO O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN(c2cc(N3CCOCC3)[nH+]cn2)CC1 ZINC000609984567 1072980164 /nfs/dbraw/zinc/98/01/64/1072980164.db2.gz ODVIEEPPSBRMKO-UHFFFAOYSA-N 1 2 429.437 -0.268 20 5 IBBDLO O=C(Cn1cc([N+](=O)[O-])ccc1=O)N1CCN(c2cc(N3CCOCC3)nc[nH+]2)CC1 ZINC000609984567 1072980155 /nfs/dbraw/zinc/98/01/55/1072980155.db2.gz ODVIEEPPSBRMKO-UHFFFAOYSA-N 1 2 429.437 -0.268 20 5 IBBDLO CCNC(=O)C[N@H+]1CCCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000609986995 1072980597 /nfs/dbraw/zinc/98/05/97/1072980597.db2.gz RHPBOPAQGLMTIJ-UHFFFAOYSA-N 1 2 441.510 -0.114 20 5 IBBDLO CCNC(=O)C[N@@H+]1CCCN(C(=O)CN(C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000609986995 1072980589 /nfs/dbraw/zinc/98/05/89/1072980589.db2.gz RHPBOPAQGLMTIJ-UHFFFAOYSA-N 1 2 441.510 -0.114 20 5 IBBDLO Cc1cccc([N+](=O)[O-])c1NC(=O)CN1CCN(S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000610133161 1072986567 /nfs/dbraw/zinc/98/65/67/1072986567.db2.gz HQRZKVHCLXBYLM-UHFFFAOYSA-N 1 2 440.526 -0.048 20 5 IBBDLO CCC[N@@H+](CC(=O)NC)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000610213597 1070815272 /nfs/dbraw/zinc/81/52/72/1070815272.db2.gz HZXOPFTWSWNMDW-UHFFFAOYSA-N 1 2 441.510 -0.114 20 5 IBBDLO CCC[N@H+](CC(=O)NC)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000610213597 1070815242 /nfs/dbraw/zinc/81/52/42/1070815242.db2.gz HZXOPFTWSWNMDW-UHFFFAOYSA-N 1 2 441.510 -0.114 20 5 IBBDLO COc1ccc(C(=O)NCC(=O)N[C@H]2CC(=O)N(CC[NH+]3CCOCC3)C2)cc1[N+](=O)[O-] ZINC000610340036 1070907115 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1071025020 /nfs/dbraw/zinc/02/50/20/1071025020.db2.gz RABIANNAOQKGHQ-CQSZACIVSA-N 1 2 439.494 -0.362 20 5 IBBDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611627119 1071119607 /nfs/dbraw/zinc/11/96/07/1071119607.db2.gz PUBAYWSCUTYYSK-DZKIICNBSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611627120 1071098622 /nfs/dbraw/zinc/09/86/22/1071098622.db2.gz PUBAYWSCUTYYSK-FMKPAKJESA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611627121 1071098471 /nfs/dbraw/zinc/09/84/71/1071098471.db2.gz PUBAYWSCUTYYSK-LZWOXQAQSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H](C[NH+]1CCOCC1)NC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611627122 1071098597 /nfs/dbraw/zinc/09/85/97/1071098597.db2.gz PUBAYWSCUTYYSK-YCPHGPKFSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H](CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000611627252 1071119674 /nfs/dbraw/zinc/11/96/74/1071119674.db2.gz KZMNFUIQEDNVRB-DZKIICNBSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H](CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000611627253 1071098498 /nfs/dbraw/zinc/09/84/98/1071098498.db2.gz KZMNFUIQEDNVRB-FMKPAKJESA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H](CNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000611627254 1071098565 /nfs/dbraw/zinc/09/85/65/1071098565.db2.gz KZMNFUIQEDNVRB-LZWOXQAQSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H](CNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000611627255 1071098404 /nfs/dbraw/zinc/09/84/04/1071098404.db2.gz KZMNFUIQEDNVRB-YCPHGPKFSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[N@H+]1CCO[C@H](CNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611640015 1072958005 /nfs/dbraw/zinc/95/80/05/1072958005.db2.gz PDMHIIPFOUFXEK-GUTXKFCHSA-N 1 2 428.467 -0.835 20 5 IBBDLO C[N@@H+]1CCO[C@H](CNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611640015 1072958001 /nfs/dbraw/zinc/95/80/01/1072958001.db2.gz PDMHIIPFOUFXEK-GUTXKFCHSA-N 1 2 428.467 -0.835 20 5 IBBDLO C[N@H+]1CCO[C@@H](CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611640016 1071100479 /nfs/dbraw/zinc/10/04/79/1071100479.db2.gz PDMHIIPFOUFXEK-IPYPFGDCSA-N 1 2 428.467 -0.835 20 5 IBBDLO C[N@@H+]1CCO[C@@H](CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611640016 1071100474 /nfs/dbraw/zinc/10/04/74/1071100474.db2.gz PDMHIIPFOUFXEK-IPYPFGDCSA-N 1 2 428.467 -0.835 20 5 IBBDLO C[N@H+]1CCO[C@H](CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611640017 1071100579 /nfs/dbraw/zinc/10/05/79/1071100579.db2.gz PDMHIIPFOUFXEK-NFAWXSAZSA-N 1 2 428.467 -0.835 20 5 IBBDLO C[N@@H+]1CCO[C@H](CNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000611640017 1071100576 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C[C@@H]1C[N@@H+](CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611640081 1071100512 /nfs/dbraw/zinc/10/05/12/1071100512.db2.gz WFQKVYZIYCLIFW-FMKPAKJESA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H]1C[N@H+](CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611640081 1071100506 /nfs/dbraw/zinc/10/05/06/1071100506.db2.gz WFQKVYZIYCLIFW-FMKPAKJESA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H]1C[N@@H+](CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611640082 1071100415 /nfs/dbraw/zinc/10/04/15/1071100415.db2.gz WFQKVYZIYCLIFW-LZWOXQAQSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H]1C[N@H+](CCNC(=O)[C@@H]2C[C@@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611640082 1071100409 /nfs/dbraw/zinc/10/04/09/1071100409.db2.gz WFQKVYZIYCLIFW-LZWOXQAQSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H]1C[N@@H+](CCNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611640083 1071100469 /nfs/dbraw/zinc/10/04/69/1071100469.db2.gz WFQKVYZIYCLIFW-YCPHGPKFSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H]1C[N@H+](CCNC(=O)[C@@H]2C[C@H](O)CN2S(=O)(=O)c2ccccc2[N+](=O)[O-])CCO1 ZINC000611640083 1071100467 /nfs/dbraw/zinc/10/04/67/1071100467.db2.gz WFQKVYZIYCLIFW-YCPHGPKFSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H]1COCC[N@H+]1CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641499 1071100458 /nfs/dbraw/zinc/10/04/58/1071100458.db2.gz QKCWKWBGGBGMRT-DZKIICNBSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H]1COCC[N@@H+]1CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641499 1071100453 /nfs/dbraw/zinc/10/04/53/1071100453.db2.gz QKCWKWBGGBGMRT-DZKIICNBSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H]1COCC[N@H+]1CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641502 1071101181 /nfs/dbraw/zinc/10/11/81/1071101181.db2.gz QKCWKWBGGBGMRT-FMKPAKJESA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641502 1071101176 /nfs/dbraw/zinc/10/11/76/1071101176.db2.gz QKCWKWBGGBGMRT-FMKPAKJESA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H]1COCC[N@H+]1CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641503 1071101152 /nfs/dbraw/zinc/10/11/52/1071101152.db2.gz QKCWKWBGGBGMRT-LZWOXQAQSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@H]1COCC[N@@H+]1CCNC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641503 1071101148 /nfs/dbraw/zinc/10/11/48/1071101148.db2.gz QKCWKWBGGBGMRT-LZWOXQAQSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H]1COCC[N@H+]1CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641504 1071101072 /nfs/dbraw/zinc/10/10/72/1071101072.db2.gz QKCWKWBGGBGMRT-YCPHGPKFSA-N 1 2 442.494 -0.444 20 5 IBBDLO C[C@@H]1COCC[N@@H+]1CCNC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000611641504 1071101067 /nfs/dbraw/zinc/10/10/67/1071101067.db2.gz QKCWKWBGGBGMRT-YCPHGPKFSA-N 1 2 442.494 -0.444 20 5 IBBDLO NS(=O)(=O)c1ccc(NCCC(=O)NC[C@@H]2CN3CC[N@H+]2CCC3)c([N+](=O)[O-])c1 ZINC000619874095 1073028643 /nfs/dbraw/zinc/02/86/43/1073028643.db2.gz YSOCKUXJLGZBLV-CYBMUJFWSA-N 1 2 426.499 -0.450 20 5 IBBDLO NS(=O)(=O)c1ccc(NCCC(=O)NC[C@@H]2CN3CC[N@@H+]2CCC3)c([N+](=O)[O-])c1 ZINC000619874095 1073028636 /nfs/dbraw/zinc/02/86/36/1073028636.db2.gz YSOCKUXJLGZBLV-CYBMUJFWSA-N 1 2 426.499 -0.450 20 5 IBBDLO NS(=O)(=O)c1ccc(NCCC(=O)NC[C@H]2CN3CC[N@H+]2CCC3)c([N+](=O)[O-])c1 ZINC000619874099 1073028770 /nfs/dbraw/zinc/02/87/70/1073028770.db2.gz YSOCKUXJLGZBLV-ZDUSSCGKSA-N 1 2 426.499 -0.450 20 5 IBBDLO NS(=O)(=O)c1ccc(NCCC(=O)NC[C@H]2CN3CC[N@@H+]2CCC3)c([N+](=O)[O-])c1 ZINC000619874099 1073028763 /nfs/dbraw/zinc/02/87/63/1073028763.db2.gz YSOCKUXJLGZBLV-ZDUSSCGKSA-N 1 2 426.499 -0.450 20 5 IBBDLO Cc1cc(C(=O)N2CCN(S(=O)(=O)N3CC[NH+](C)CC3)CC2)c(N)c([N+](=O)[O-])c1 ZINC000727766924 1073377588 /nfs/dbraw/zinc/37/75/88/1073377588.db2.gz KZPNPFNEADVIRO-UHFFFAOYSA-N 1 2 426.499 -0.265 20 5 IBBDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)CN2C(=O)COc3ccc([N+](=O)[O-])cc32)CC1 ZINC000731649725 1073402139 /nfs/dbraw/zinc/40/21/39/1073402139.db2.gz XVFPLFGWLMPGHN-UHFFFAOYSA-N 1 2 440.478 -0.055 20 5 IBBDLO CS(=O)(=O)CC[NH+]1CCC(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1 ZINC000731650674 1073402106 /nfs/dbraw/zinc/40/21/06/1073402106.db2.gz MDTVAUBOSPNOFG-UHFFFAOYSA-N 1 2 438.462 -0.184 20 5 IBBDLO NC(=O)C[N@H+]1CCCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000732958997 1073440298 /nfs/dbraw/zinc/44/02/98/1073440298.db2.gz TTXMIOOVSRSTQF-INIZCTEOSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)C[N@@H+]1CCCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000732958997 1073440293 /nfs/dbraw/zinc/44/02/93/1073440293.db2.gz TTXMIOOVSRSTQF-INIZCTEOSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)C[N@H+]1CCCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000732958998 1073440079 /nfs/dbraw/zinc/44/00/79/1073440079.db2.gz TTXMIOOVSRSTQF-MRXNPFEDSA-N 1 2 439.494 -0.233 20 5 IBBDLO NC(=O)C[N@@H+]1CCCN(C(=O)[C@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000732958998 1073440073 /nfs/dbraw/zinc/44/00/73/1073440073.db2.gz TTXMIOOVSRSTQF-MRXNPFEDSA-N 1 2 439.494 -0.233 20 5 IBBDLO O=C(C[N@H+]1CCC2(C1)OCCO2)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000741778551 1073536372 /nfs/dbraw/zinc/53/63/72/1073536372.db2.gz CPUVURNOSZISCD-UHFFFAOYSA-N 1 2 440.478 -0.124 20 5 IBBDLO O=C(C[N@@H+]1CCC2(C1)OCCO2)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000741778551 1073536358 /nfs/dbraw/zinc/53/63/58/1073536358.db2.gz CPUVURNOSZISCD-UHFFFAOYSA-N 1 2 440.478 -0.124 20 5 IBBDLO O=C(C[N@H+]1CCC2(C1)OCCO2)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000741783818 1073536491 /nfs/dbraw/zinc/53/64/91/1073536491.db2.gz CHENYDTYZABYBG-UHFFFAOYSA-N 1 2 440.478 -0.124 20 5 IBBDLO O=C(C[N@@H+]1CCC2(C1)OCCO2)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000741783818 1073536475 /nfs/dbraw/zinc/53/64/75/1073536475.db2.gz CHENYDTYZABYBG-UHFFFAOYSA-N 1 2 440.478 -0.124 20 5 IBBDLO 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