smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(CC(=O)Nc2cccc(NC(=O)CCn3cc[nH+]c3)c2)c(C)c1[N+](=O)[O-] ZINC000032935144 526269084 /nfs/dbraw/zinc/26/90/84/526269084.db2.gz MYPQPIKEWBNGHT-UHFFFAOYSA-N 1 2 411.422 2.272 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000229994762 558500686 /nfs/dbraw/zinc/50/06/86/558500686.db2.gz QRAXTPMBZOPHQS-OKYOBFRVSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCC[N@H+]21 ZINC000229994762 558500687 /nfs/dbraw/zinc/50/06/87/558500687.db2.gz QRAXTPMBZOPHQS-OKYOBFRVSA-N 1 2 405.410 2.430 50 5 HEBALO C[C@H]1CCCN(C(=O)C2CC[NH+](Cn3c(=O)oc4ccc([N+](=O)[O-])cc43)CC2)C1 ZINC000048288030 568434612 /nfs/dbraw/zinc/43/46/12/568434612.db2.gz PLRZBSUNHWWCTD-AWEZNQCLSA-N 1 2 402.451 2.431 50 5 HEBALO O=C(NCCNc1ccccc1[N+](=O)[O-])NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000022405945 568767332 /nfs/dbraw/zinc/76/73/32/568767332.db2.gz QTEPMQAWHRYEKU-QGZVFWFLSA-N 1 2 419.507 2.441 50 5 HEBALO Cc1ccc(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1 ZINC000036446967 569185122 /nfs/dbraw/zinc/18/51/22/569185122.db2.gz QOIAKBJTUOHPSB-UHFFFAOYSA-N 1 2 404.492 2.451 50 5 HEBALO COc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000018250538 569413989 /nfs/dbraw/zinc/41/39/89/569413989.db2.gz TWAZCJIWLNONJM-LJQANCHMSA-N 1 2 410.430 2.058 50 5 HEBALO O=C(NCc1ccc(-n2cc[nH+]c2)nc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000032802687 526649649 /nfs/dbraw/zinc/64/96/49/526649649.db2.gz MWUOGOCNSPXYFO-UHFFFAOYSA-N 1 2 407.434 2.207 50 5 HEBALO Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc([NH+]2CCC(C(N)=O)CC2)cc1 ZINC000072278433 558704815 /nfs/dbraw/zinc/70/48/15/558704815.db2.gz MNOKAJBBNMNBJT-UHFFFAOYSA-N 1 2 418.475 2.406 50 5 HEBALO CNS(=O)(=O)c1ccc(N[C@@H](c2[nH+]ccn2C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012580109 568863596 /nfs/dbraw/zinc/86/35/96/568863596.db2.gz RBKJBRMBWHCPTG-QGZVFWFLSA-N 1 2 401.448 2.438 50 5 HEBALO O=c1c2cc3c(ccn(Cc4ccccc4)c3=O)nc2ccn1CC[NH+]1CCOCC1 ZINC000030903277 558744403 /nfs/dbraw/zinc/74/44/03/558744403.db2.gz BIJOGGFXUJLRRG-UHFFFAOYSA-N 1 2 416.481 2.092 50 5 HEBALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000028727326 568804143 /nfs/dbraw/zinc/80/41/43/568804143.db2.gz TZRCLQRXHHSAOO-GFCCVEGCSA-N 1 2 407.448 2.302 50 5 HEBALO C[C@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000028727326 568804146 /nfs/dbraw/zinc/80/41/46/568804146.db2.gz TZRCLQRXHHSAOO-GFCCVEGCSA-N 1 2 407.448 2.302 50 5 HEBALO C[NH+]1CCN(n2c(=O)nc(SCc3ccc([N+](=O)[O-])cc3)c3c2CCCC3)CC1 ZINC000010255221 569254103 /nfs/dbraw/zinc/25/41/03/569254103.db2.gz SYFVPTBCMUIMDO-UHFFFAOYSA-N 1 2 415.519 2.206 50 5 HEBALO CCOc1ccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000003878563 132268991 /nfs/dbraw/zinc/26/89/91/132268991.db2.gz WGDVSPVOMOHVNG-HXUWFJFHSA-N 1 2 424.457 2.448 50 5 HEBALO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000032853693 524281622 /nfs/dbraw/zinc/28/16/22/524281622.db2.gz RICAXNLGWWYCNG-INIZCTEOSA-N 1 2 408.462 2.387 50 5 HEBALO Cc1c(O[C@@H](C)C(=O)NCC[NH+]2CCOCC2)ccc2c3ccccc3c(=O)oc12 ZINC000020533608 558384963 /nfs/dbraw/zinc/38/49/63/558384963.db2.gz QQEDUAWECGZXEW-INIZCTEOSA-N 1 2 410.470 2.470 50 5 HEBALO CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000048235833 568432799 /nfs/dbraw/zinc/43/27/99/568432799.db2.gz DGLPAKBIXVQWAP-LRDDRELGSA-N 1 2 407.858 2.404 50 5 HEBALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000020292690 568597634 /nfs/dbraw/zinc/59/76/34/568597634.db2.gz RLECGFLZYIEZDY-MANSERQUSA-N 1 2 419.393 2.283 50 5 HEBALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000020292690 568597635 /nfs/dbraw/zinc/59/76/35/568597635.db2.gz RLECGFLZYIEZDY-MANSERQUSA-N 1 2 419.393 2.283 50 5 HEBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1C ZINC000025795744 568915137 /nfs/dbraw/zinc/91/51/37/568915137.db2.gz QXUCZERSPORVKQ-CQSZACIVSA-N 1 2 420.491 2.491 50 5 HEBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@H+](C)[C@H](C)c2ccc(S(N)(=O)=O)cc2)c1C ZINC000025795744 568915138 /nfs/dbraw/zinc/91/51/38/568915138.db2.gz QXUCZERSPORVKQ-CQSZACIVSA-N 1 2 420.491 2.491 50 5 HEBALO Cn1cc[nH+]c1[C@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1F ZINC000012627320 569402243 /nfs/dbraw/zinc/40/22/43/569402243.db2.gz MCXWWGUHTYDMIO-MRXNPFEDSA-N 1 2 405.411 2.316 50 5 HEBALO C[C@@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000008562437 571082051 /nfs/dbraw/zinc/08/20/51/571082051.db2.gz XQNITGNSJNNOCE-OAHLLOKOSA-N 1 2 412.446 2.388 50 5 HEBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012581725 568864474 /nfs/dbraw/zinc/86/44/74/568864474.db2.gz LDRXVLBSIVDRPN-INIZCTEOSA-N 1 2 405.411 2.316 50 5 HEBALO CCCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000096280288 568717501 /nfs/dbraw/zinc/71/75/01/568717501.db2.gz ZWVGCYVUWIYCHP-LJQANCHMSA-N 1 2 402.495 2.438 50 5 HEBALO Cn1cc[nH+]c1[C@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000012581731 568864445 /nfs/dbraw/zinc/86/44/45/568864445.db2.gz LDRXVLBSIVDRPN-MRXNPFEDSA-N 1 2 405.411 2.316 50 5 HEBALO C[C@H](NC(=O)C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc2c(c1)OCO2 ZINC000016564991 569059162 /nfs/dbraw/zinc/05/91/62/569059162.db2.gz ACWIFZGIVOMPRT-HNNXBMFYSA-N 1 2 412.446 2.323 50 5 HEBALO CCNC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000036255903 569120216 /nfs/dbraw/zinc/12/02/16/569120216.db2.gz MOOAGCQQBHPXLZ-LJQANCHMSA-N 1 2 402.495 2.356 50 5 HEBALO O=C1C[C@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1CCc1ccccc1 ZINC000019797514 569429852 /nfs/dbraw/zinc/42/98/52/569429852.db2.gz BQAZEMVQVGJNLA-FQEVSTJZSA-N 1 2 408.458 2.087 50 5 HEBALO C[C@@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCN(c2ccccc2)CC1 ZINC000032440580 524747001 /nfs/dbraw/zinc/74/70/01/524747001.db2.gz NFMUJLLGNKXPAU-INIZCTEOSA-N 1 2 404.492 2.084 50 5 HEBALO Cn1cc[nH+]c1[C@@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000010656588 558894581 /nfs/dbraw/zinc/89/45/81/558894581.db2.gz OVIPLAIWWGZKOB-SFHVURJKSA-N 1 2 411.393 2.103 50 5 HEBALO C[C@@H]1CCCN(C(=O)C2CC[NH+](Cn3c(=O)oc4ccc([N+](=O)[O-])cc43)CC2)C1 ZINC000048288028 568434665 /nfs/dbraw/zinc/43/46/65/568434665.db2.gz PLRZBSUNHWWCTD-CQSZACIVSA-N 1 2 402.451 2.431 50 5 HEBALO C[C@@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000014924063 568455490 /nfs/dbraw/zinc/45/54/90/568455490.db2.gz NTMHOQTXKAWFOY-INIZCTEOSA-N 1 2 411.462 2.131 50 5 HEBALO CN(OCc1ccccc1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000095455260 568616726 /nfs/dbraw/zinc/61/67/26/568616726.db2.gz GVKPSTKLHDCRHA-UHFFFAOYSA-N 1 2 420.491 2.099 50 5 HEBALO O=C(c1n[nH]cc1[N+](=O)[O-])N1CC[NH+](Cc2ccc(OCC(F)(F)F)cc2)CC1 ZINC000095978805 568674140 /nfs/dbraw/zinc/67/41/40/568674140.db2.gz KTQGTZKTKUVIRR-UHFFFAOYSA-N 1 2 413.356 2.217 50 5 HEBALO CC(C)NC(=O)[C@@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036251893 569119491 /nfs/dbraw/zinc/11/94/91/569119491.db2.gz XPUUSMVSCVDYGD-LJQANCHMSA-N 1 2 402.495 2.436 50 5 HEBALO CCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc(C)c([N+](=O)[O-])c2)CC1 ZINC000036255906 569120240 /nfs/dbraw/zinc/12/02/40/569120240.db2.gz MOOAGCQQBHPXLZ-IBGZPJMESA-N 1 2 402.495 2.356 50 5 HEBALO O=C(c1ccccc1Cl)N1CC[NH+](C[C@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000032743334 526802233 /nfs/dbraw/zinc/80/22/33/526802233.db2.gz DLLSNLOIOLXEQS-INIZCTEOSA-N 1 2 419.865 2.446 50 5 HEBALO C[NH+]1CCN([C@@H](C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000002457503 557835505 /nfs/dbraw/zinc/83/55/05/557835505.db2.gz LTNZXJWERHBZKQ-LJQANCHMSA-N 1 2 404.467 2.061 50 5 HEBALO CC(C)Cn1c2nc3ccccc3nc2c2c1ncn(CC[NH+]1CCOCC1)c2=O ZINC000020057242 558328721 /nfs/dbraw/zinc/32/87/21/558328721.db2.gz UZEDOLZGHXNXQZ-UHFFFAOYSA-N 1 2 406.490 2.283 50 5 HEBALO CC[C@@H](C)NC(=O)c1coc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000034678023 568726080 /nfs/dbraw/zinc/72/60/80/568726080.db2.gz VSBCKECPIXGGRP-OAHLLOKOSA-N 1 2 401.467 2.429 50 5 HEBALO Cc1cccc([C@H](CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)[NH+]2CCOCC2)c1 ZINC000029626576 568828014 /nfs/dbraw/zinc/82/80/14/568828014.db2.gz GUIIEIMVDRPWDW-SFHVURJKSA-N 1 2 420.491 2.036 50 5 HEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Sc3nccn3C3CC3)c([N+](=O)[O-])c2)CC1 ZINC000014322493 569259493 /nfs/dbraw/zinc/25/94/93/569259493.db2.gz TVRVMCJDSCUTFM-UHFFFAOYSA-N 1 2 423.520 2.214 50 5 HEBALO C[C@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057847959 568863438 /nfs/dbraw/zinc/86/34/38/568863438.db2.gz YPUFMMOZMLLMTL-OAHLLOKOSA-N 1 2 403.483 2.264 50 5 HEBALO O=C(NC1CC1)c1ccc(N2CCN(Cc3cn4ccccc4[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000058489149 568921046 /nfs/dbraw/zinc/92/10/46/568921046.db2.gz VAFDMPFSFJVOSY-UHFFFAOYSA-N 1 2 420.473 2.457 50 5 HEBALO CN(Cc1ccccc1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000035593249 569045481 /nfs/dbraw/zinc/04/54/81/569045481.db2.gz WBEXMZRIFVVGQP-UHFFFAOYSA-N 1 2 404.492 2.167 50 5 HEBALO CCc1cc(NC[C@H](Cc2cnn(C)c2)C(N)=O)nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1 ZINC000089282901 569057209 /nfs/dbraw/zinc/05/72/09/569057209.db2.gz CIQUULPWVZTXNE-HNNXBMFYSA-N 1 2 409.450 2.104 50 5 HEBALO Cc1cccn2cc(CN3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)[nH+]c12 ZINC000013038559 569407590 /nfs/dbraw/zinc/40/75/90/569407590.db2.gz DLXCKPSUTUJTGL-UHFFFAOYSA-N 1 2 415.475 2.057 50 5 HEBALO NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000007141332 132322574 /nfs/dbraw/zinc/32/25/74/132322574.db2.gz UFOCMMGUUOGWSC-QPJJXVBHSA-N 1 2 402.476 2.078 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000229994774 558500640 /nfs/dbraw/zinc/50/06/40/558500640.db2.gz QRAXTPMBZOPHQS-HCXYKTFWSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000229994774 558500643 /nfs/dbraw/zinc/50/06/43/558500643.db2.gz QRAXTPMBZOPHQS-HCXYKTFWSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000020231487 568595180 /nfs/dbraw/zinc/59/51/80/568595180.db2.gz QRAXTPMBZOPHQS-MKXGPGLRSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000020231487 568595181 /nfs/dbraw/zinc/59/51/81/568595181.db2.gz QRAXTPMBZOPHQS-MKXGPGLRSA-N 1 2 405.410 2.430 50 5 HEBALO Cc1cccc([C@@H](CNc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)[NH+]2CCOCC2)c1 ZINC000029626575 568827982 /nfs/dbraw/zinc/82/79/82/568827982.db2.gz GUIIEIMVDRPWDW-GOSISDBHSA-N 1 2 420.491 2.036 50 5 HEBALO Cc1ccccc1CNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000036446971 569185094 /nfs/dbraw/zinc/18/50/94/569185094.db2.gz WGKXDVDRVIAIST-UHFFFAOYSA-N 1 2 404.492 2.451 50 5 HEBALO COc1cc(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc([N+](=O)[O-])c1O ZINC000019537323 569422249 /nfs/dbraw/zinc/42/22/49/569422249.db2.gz GUNRCEWNIGVFKX-UHFFFAOYSA-N 1 2 401.419 2.356 50 5 HEBALO CCN(CC)S(=O)(=O)c1ccc(N2CCN(c3cccc[nH+]3)CC2)c([N+](=O)[O-])c1 ZINC000008177730 132328314 /nfs/dbraw/zinc/32/83/14/132328314.db2.gz INWXXFYSIGCANP-UHFFFAOYSA-N 1 2 419.507 2.347 50 5 HEBALO CN(Cc1ccccc1F)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000034858754 568829405 /nfs/dbraw/zinc/82/94/05/568829405.db2.gz YNPVGJYQQKKSCI-UHFFFAOYSA-N 1 2 422.482 2.306 50 5 HEBALO Cn1cc[nH+]c1[C@@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000029813373 568834441 /nfs/dbraw/zinc/83/44/41/568834441.db2.gz DUESEYVHTNPCKA-SFHVURJKSA-N 1 2 403.402 2.428 50 5 HEBALO O=C1N=C2N(CC[NH+]3CCOCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000032603810 527046668 /nfs/dbraw/zinc/04/66/68/527046668.db2.gz CMRUCMMQIBGYDO-HKWRFOASSA-N 1 2 419.441 2.491 50 5 HEBALO Cn1cc[nH+]c1[C@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc(F)cc1 ZINC000010656587 558894569 /nfs/dbraw/zinc/89/45/69/558894569.db2.gz OVIPLAIWWGZKOB-GOSISDBHSA-N 1 2 411.393 2.103 50 5 HEBALO COc1ccc(NC(=O)[C@@H](C)N2CC[NH+](Cc3cc(C)no3)CC2)c([N+](=O)[O-])c1 ZINC000022254906 558986480 /nfs/dbraw/zinc/98/64/80/558986480.db2.gz LNOLDYWCKAAOCK-CQSZACIVSA-N 1 2 403.439 2.045 50 5 HEBALO O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)Nc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000009513351 571264478 /nfs/dbraw/zinc/26/44/78/571264478.db2.gz PKEUIIZCHBNXIO-QZTJIDSGSA-N 1 2 406.402 2.230 50 5 HEBALO O=C1N=C2N(CC[NH+]3CCOCC3)c3ccccc3N2/C1=C/c1ccc([N+](=O)[O-])o1 ZINC000013514100 558835223 /nfs/dbraw/zinc/83/52/23/558835223.db2.gz HSYHNALSDMEJIV-GHRIWEEISA-N 1 2 409.402 2.084 50 5 HEBALO O=C(Cn1cc([N+](=O)[O-])cn1)N1CC[NH+](Cc2ccc(OC(F)(F)F)cc2)CC1 ZINC000030480449 568867290 /nfs/dbraw/zinc/86/72/90/568867290.db2.gz SWARVOBZVUENAM-UHFFFAOYSA-N 1 2 413.356 2.034 50 5 HEBALO C[C@H](Oc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccccc1C(=O)N1CC[NH+](C)CC1 ZINC000008562435 571081895 /nfs/dbraw/zinc/08/18/95/571081895.db2.gz XQNITGNSJNNOCE-HNNXBMFYSA-N 1 2 412.446 2.388 50 5 HEBALO O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)Nc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000009513349 571264528 /nfs/dbraw/zinc/26/45/28/571264528.db2.gz PKEUIIZCHBNXIO-ZWKOTPCHSA-N 1 2 406.402 2.230 50 5 HEBALO C[C@H](CNS(=O)(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCN(c2ccccc2)CC1 ZINC000032440581 524491531 /nfs/dbraw/zinc/49/15/31/524491531.db2.gz NFMUJLLGNKXPAU-MRXNPFEDSA-N 1 2 404.492 2.084 50 5 HEBALO Cc1c(O[C@H](C)C(=O)NCC[NH+]2CCOCC2)ccc2c3ccccc3c(=O)oc12 ZINC000020533607 558384925 /nfs/dbraw/zinc/38/49/25/558384925.db2.gz QQEDUAWECGZXEW-MRXNPFEDSA-N 1 2 410.470 2.470 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000057063787 568823918 /nfs/dbraw/zinc/82/39/18/568823918.db2.gz WZBGXKYTPCROJF-MANSERQUSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000057063787 568823921 /nfs/dbraw/zinc/82/39/21/568823921.db2.gz WZBGXKYTPCROJF-MANSERQUSA-N 1 2 405.410 2.430 50 5 HEBALO COC(=O)C1CC[NH+](CC(=O)Nc2cc(C)c3c(=O)oc4ccccc4c3n2)CC1 ZINC000006472043 569058044 /nfs/dbraw/zinc/05/80/44/569058044.db2.gz VLTDHUGFPUWSEE-UHFFFAOYSA-N 1 2 409.442 2.473 50 5 HEBALO Cc1ccccc1CN(C)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000036446979 569185102 /nfs/dbraw/zinc/18/51/02/569185102.db2.gz BIFVSQQCQUWJCR-UHFFFAOYSA-N 1 2 418.519 2.476 50 5 HEBALO Cc1ccc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000012791307 569403419 /nfs/dbraw/zinc/40/34/19/569403419.db2.gz OLFOWMJDUKCJEH-UHFFFAOYSA-N 1 2 405.476 2.214 50 5 HEBALO CNS(=O)(=O)c1ccc(N[C@H](c2[nH+]ccn2C)c2ccccc2)c([N+](=O)[O-])c1 ZINC000012580102 568863510 /nfs/dbraw/zinc/86/35/10/568863510.db2.gz RBKJBRMBWHCPTG-KRWDZBQOSA-N 1 2 401.448 2.438 50 5 HEBALO COc1ccc(F)cc1C[NH+]1CCN(Cn2c(=O)oc3ccc([N+](=O)[O-])cc32)CC1 ZINC000012944394 569028961 /nfs/dbraw/zinc/02/89/61/569028961.db2.gz VECPCFZKUZUZLZ-UHFFFAOYSA-N 1 2 416.409 2.426 50 5 HEBALO Cc1cccc(N2CC[NH+](CCNS(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000026834304 569057023 /nfs/dbraw/zinc/05/70/23/569057023.db2.gz LARNMCBTNMXNHS-UHFFFAOYSA-N 1 2 404.492 2.004 50 5 HEBALO COc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1 ZINC000004044459 132270052 /nfs/dbraw/zinc/27/00/52/132270052.db2.gz OIGOFFWCLDWCNA-LJQANCHMSA-N 1 2 410.430 2.058 50 5 HEBALO CC(C)[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000048235835 568432793 /nfs/dbraw/zinc/43/27/93/568432793.db2.gz DGLPAKBIXVQWAP-WBMJQRKESA-N 1 2 407.858 2.404 50 5 HEBALO Cn1cc[nH+]c1[C@H](NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1)c1ccccc1 ZINC000029813375 568834466 /nfs/dbraw/zinc/83/44/66/568834466.db2.gz DUESEYVHTNPCKA-GOSISDBHSA-N 1 2 403.402 2.428 50 5 HEBALO Cc1cc(NC(=O)C[NH+]2CCC3(CC2)OCCO3)nc2c3ccccc3oc(=O)c12 ZINC000006472059 569058021 /nfs/dbraw/zinc/05/80/21/569058021.db2.gz WPRRVVOQQCZBCX-UHFFFAOYSA-N 1 2 409.442 2.427 50 5 HEBALO C[C@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000032440595 524493492 /nfs/dbraw/zinc/49/34/92/524493492.db2.gz ZNQAJRVGOQCYOJ-MRXNPFEDSA-N 1 2 404.492 2.084 50 5 HEBALO CCOc1cccc(N2C(=O)C[C@@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1 ZINC000095528635 568635338 /nfs/dbraw/zinc/63/53/38/568635338.db2.gz JDIFBWIOEDFCGI-HXUWFJFHSA-N 1 2 424.457 2.448 50 5 HEBALO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)Nc1cccc(Cn2cc[nH+]c2)c1 ZINC000025174216 568758467 /nfs/dbraw/zinc/75/84/67/568758467.db2.gz CUUISGCCVKMFFT-UHFFFAOYSA-N 1 2 407.386 2.204 50 5 HEBALO O=C(NCCNc1ccccc1[N+](=O)[O-])NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000022405948 568767289 /nfs/dbraw/zinc/76/72/89/568767289.db2.gz QTEPMQAWHRYEKU-KRWDZBQOSA-N 1 2 419.507 2.441 50 5 HEBALO COc1cccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1 ZINC000017730150 569364541 /nfs/dbraw/zinc/36/45/41/569364541.db2.gz OIGOFFWCLDWCNA-IBGZPJMESA-N 1 2 410.430 2.058 50 5 HEBALO CCOc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000019313448 569415734 /nfs/dbraw/zinc/41/57/34/569415734.db2.gz WGDVSPVOMOHVNG-FQEVSTJZSA-N 1 2 424.457 2.448 50 5 HEBALO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCC[C@H](c2nnc3n2CCC3)C1 ZINC000069810377 571245371 /nfs/dbraw/zinc/24/53/71/571245371.db2.gz DKMKRRQCEOWKLL-HNNXBMFYSA-N 1 2 407.434 2.338 50 5 HEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(Nc3ccc4c(c3)OCO4)c([N+](=O)[O-])c2)CC1 ZINC000034876865 558786357 /nfs/dbraw/zinc/78/63/57/558786357.db2.gz RYVNTHIOQDKFSB-UHFFFAOYSA-N 1 2 420.447 2.003 50 5 HEBALO CC[C@H](C)NC(=O)c1coc(CN2CC[NH+](Cc3ccccc3[N+](=O)[O-])CC2)n1 ZINC000034678024 568726092 /nfs/dbraw/zinc/72/60/92/568726092.db2.gz VSBCKECPIXGGRP-HNNXBMFYSA-N 1 2 401.467 2.429 50 5 HEBALO COc1ccc(C[NH+]2CCN(Cn3c(=O)oc4ccc([N+](=O)[O-])cc43)CC2)cc1F ZINC000012553660 568854732 /nfs/dbraw/zinc/85/47/32/568854732.db2.gz DGAVDPWCLNRORR-UHFFFAOYSA-N 1 2 416.409 2.426 50 5 HEBALO COc1cccc(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])c1 ZINC000035593231 569045438 /nfs/dbraw/zinc/04/54/38/569045438.db2.gz RGMAJBWHZFLZCC-UHFFFAOYSA-N 1 2 420.491 2.152 50 5 HEBALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@H+]12 ZINC000247850610 559173082 /nfs/dbraw/zinc/17/30/82/559173082.db2.gz RLECGFLZYIEZDY-MKXGPGLRSA-N 1 2 419.393 2.283 50 5 HEBALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2c3ccccc3C=C[N@@H+]12 ZINC000247850610 559173084 /nfs/dbraw/zinc/17/30/84/559173084.db2.gz RLECGFLZYIEZDY-MKXGPGLRSA-N 1 2 419.393 2.283 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000229617916 568952338 /nfs/dbraw/zinc/95/23/38/568952338.db2.gz QRAXTPMBZOPHQS-MANSERQUSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000229617916 568952340 /nfs/dbraw/zinc/95/23/40/568952340.db2.gz QRAXTPMBZOPHQS-MANSERQUSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(NCCNc1ccc([N+](=O)[O-])cc1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 ZINC000022357932 558482996 /nfs/dbraw/zinc/48/29/96/558482996.db2.gz YZKAYLACPHRGBA-KRWDZBQOSA-N 1 2 419.507 2.441 50 5 HEBALO Cc1ccc([N+](=O)[O-])c(OCCC(=O)NCc2ccc[nH+]c2N2CCOCC2)c1 ZINC000040106565 568617580 /nfs/dbraw/zinc/61/75/80/568617580.db2.gz RDYJREDVQSRJFN-UHFFFAOYSA-N 1 2 400.435 2.220 50 5 HEBALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@H+](C)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000028727328 568804124 /nfs/dbraw/zinc/80/41/24/568804124.db2.gz TZRCLQRXHHSAOO-LBPRGKRZSA-N 1 2 407.448 2.302 50 5 HEBALO C[C@@H](c1ccc(S(N)(=O)=O)cc1)[N@@H+](C)Cc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000028727328 568804127 /nfs/dbraw/zinc/80/41/27/568804127.db2.gz TZRCLQRXHHSAOO-LBPRGKRZSA-N 1 2 407.448 2.302 50 5 HEBALO CC(C)NC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036251895 569119516 /nfs/dbraw/zinc/11/95/16/569119516.db2.gz XPUUSMVSCVDYGD-IBGZPJMESA-N 1 2 402.495 2.436 50 5 HEBALO O=C1N=C2N(CC[NH+]3CCOCC3)c3ccccc3N2/C1=C\c1ccc([N+](=O)[O-])o1 ZINC000032124810 527047203 /nfs/dbraw/zinc/04/72/03/527047203.db2.gz HSYHNALSDMEJIV-LGMDPLHJSA-N 1 2 409.402 2.084 50 5 HEBALO O=c1c2cc3c(ccn(-c4ccccc4)c3=O)nc2ccn1CC[NH+]1CCOCC1 ZINC000036358145 558799474 /nfs/dbraw/zinc/79/94/74/558799474.db2.gz SKOSYDOMJBEKOD-UHFFFAOYSA-N 1 2 402.454 2.033 50 5 HEBALO COc1ccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)cc1 ZINC000100970173 560765096 /nfs/dbraw/zinc/76/50/96/560765096.db2.gz TWAZCJIWLNONJM-IBGZPJMESA-N 1 2 410.430 2.058 50 5 HEBALO CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@H](C)Cn1cc[nH+]c1 ZINC000048235836 568432842 /nfs/dbraw/zinc/43/28/42/568432842.db2.gz DGLPAKBIXVQWAP-MLGOLLRUSA-N 1 2 407.858 2.404 50 5 HEBALO Cn1cc[nH+]c1[C@@H](Nc1ccc(S(N)(=O)=O)cc1[N+](=O)[O-])c1ccccc1F ZINC000012627319 569402171 /nfs/dbraw/zinc/40/21/71/569402171.db2.gz MCXWWGUHTYDMIO-INIZCTEOSA-N 1 2 405.411 2.316 50 5 HEBALO O=[N+]([O-])c1cc(S(=O)(=O)N2CCCCCC2)ccc1N1CC(n2cc[nH+]c2)C1 ZINC000079102839 569427456 /nfs/dbraw/zinc/42/74/56/569427456.db2.gz UWBWQUJXWJKMTB-UHFFFAOYSA-N 1 2 405.480 2.417 50 5 HEBALO COC[C@H](C)NS(=O)(=O)c1ccc(Nc2ccc(N(C)C)[nH+]c2)c([N+](=O)[O-])c1 ZINC000032899478 522629634 /nfs/dbraw/zinc/62/96/34/522629634.db2.gz RASDRKKIDPJWIH-LBPRGKRZSA-N 1 2 409.468 2.113 50 5 HEBALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CCN(Cc2cn3ccccc3[nH+]2)CC1 ZINC000032853691 526168220 /nfs/dbraw/zinc/16/82/20/526168220.db2.gz RICAXNLGWWYCNG-MRXNPFEDSA-N 1 2 408.462 2.387 50 5 HEBALO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000016482216 569053843 /nfs/dbraw/zinc/05/38/43/569053843.db2.gz VGPPPNCBVVAIAO-HNNXBMFYSA-N 1 2 412.446 2.468 50 5 HEBALO CN(Cc1cccc(F)c1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000036448969 569184203 /nfs/dbraw/zinc/18/42/03/569184203.db2.gz KPFDHKZSBWYZRC-UHFFFAOYSA-N 1 2 422.482 2.306 50 5 HEBALO CCOc1cccc(N2C(=O)C[C@H]([NH+]3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C2=O)c1 ZINC000018284923 569413980 /nfs/dbraw/zinc/41/39/80/569413980.db2.gz JDIFBWIOEDFCGI-FQEVSTJZSA-N 1 2 424.457 2.448 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009045233 571215420 /nfs/dbraw/zinc/21/54/20/571215420.db2.gz WZBGXKYTPCROJF-MKXGPGLRSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000009045233 571215422 /nfs/dbraw/zinc/21/54/22/571215422.db2.gz WZBGXKYTPCROJF-MKXGPGLRSA-N 1 2 405.410 2.430 50 5 HEBALO Cc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)cc1 ZINC000023754366 558574076 /nfs/dbraw/zinc/57/40/76/558574076.db2.gz ODZNNILVYDQISJ-UHFFFAOYSA-N 1 2 405.476 2.289 50 5 HEBALO CC[NH+]1CCN([C@@H](c2ccc([N+](=O)[O-])cc2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000023157627 559022430 /nfs/dbraw/zinc/02/24/30/559022430.db2.gz OFYZKRCPKARWKX-HNNXBMFYSA-N 1 2 402.480 2.440 50 5 HEBALO CCOC(=O)c1cn(C2CC2)c2cc(N3CC[NH+](C)CC3)c([N+](=O)[O-])cc2c1=O ZINC000005332652 560566706 /nfs/dbraw/zinc/56/67/06/560566706.db2.gz AUDOLQWMPSGSTM-UHFFFAOYSA-N 1 2 400.435 2.173 50 5 HEBALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000016482214 569053848 /nfs/dbraw/zinc/05/38/48/569053848.db2.gz VGPPPNCBVVAIAO-OAHLLOKOSA-N 1 2 412.446 2.468 50 5 HEBALO CN(Cc1cccs1)c1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000036329824 569139353 /nfs/dbraw/zinc/13/93/53/569139353.db2.gz CVUUJLDXKCULEB-UHFFFAOYSA-N 1 2 410.521 2.229 50 5 HEBALO O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)Nc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000009513354 571264565 /nfs/dbraw/zinc/26/45/65/571264565.db2.gz PKEUIIZCHBNXIO-MSOLQXFVSA-N 1 2 406.402 2.230 50 5 HEBALO CCOc1cc(N2CC[NH+](Cc3cc(=O)n4ccsc4n3)CC2)ccc1[N+](=O)[O-] ZINC000072307787 558767779 /nfs/dbraw/zinc/76/77/79/558767779.db2.gz OJBMZPRMDXAQCD-UHFFFAOYSA-N 1 2 415.475 2.385 50 5 HEBALO CC[NH+]1CCN([C@H](c2ccc([N+](=O)[O-])cc2)C2Sc3nc(C)nn3C2=O)CC1 ZINC000023157630 559022445 /nfs/dbraw/zinc/02/24/45/559022445.db2.gz OFYZKRCPKARWKX-OAHLLOKOSA-N 1 2 402.480 2.440 50 5 HEBALO O=C(COc1ccccc1[N+](=O)[O-])NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000011525828 559087719 /nfs/dbraw/zinc/08/77/19/559087719.db2.gz SEHIRKMLUWAMCF-UHFFFAOYSA-N 1 2 412.446 2.193 50 5 HEBALO CC(C)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)N[C@@H](C)Cn1cc[nH+]c1 ZINC000048235834 568432833 /nfs/dbraw/zinc/43/28/33/568432833.db2.gz DGLPAKBIXVQWAP-BLLLJJGKSA-N 1 2 407.858 2.404 50 5 HEBALO COc1ccccc1CNc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000035593281 569045534 /nfs/dbraw/zinc/04/55/34/569045534.db2.gz QOZJZPBRIQOGLF-UHFFFAOYSA-N 1 2 420.491 2.152 50 5 HEBALO C[C@@H](CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000032440594 524746239 /nfs/dbraw/zinc/74/62/39/524746239.db2.gz ZNQAJRVGOQCYOJ-INIZCTEOSA-N 1 2 404.492 2.084 50 5 HEBALO C[C@H](C(=O)NC(=O)NCc1ccccc1)[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1 ZINC000014924060 568455461 /nfs/dbraw/zinc/45/54/61/568455461.db2.gz NTMHOQTXKAWFOY-MRXNPFEDSA-N 1 2 411.462 2.131 50 5 HEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccc(F)cc3)c([N+](=O)[O-])c2)CC1 ZINC000036312774 569133007 /nfs/dbraw/zinc/13/30/07/569133007.db2.gz GDFVWWMKTGVAQT-UHFFFAOYSA-N 1 2 408.455 2.282 50 5 HEBALO O=[N+]([O-])c1cccc(CS(=O)(=O)N2CC[NH+](Cc3ccc4c(c3)CCO4)CC2)c1 ZINC000089780835 569264170 /nfs/dbraw/zinc/26/41/70/569264170.db2.gz MCWQMHONCXRWGM-UHFFFAOYSA-N 1 2 417.487 2.177 50 5 HEBALO O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)Nc2[nH+]cnc3c2cnn3-c2ccccc2)cc1 ZINC000009513353 571264498 /nfs/dbraw/zinc/26/44/98/571264498.db2.gz PKEUIIZCHBNXIO-ROUUACIJSA-N 1 2 406.402 2.230 50 5 HEBALO COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000008054865 132327242 /nfs/dbraw/zinc/32/72/42/132327242.db2.gz YJBPXWCXNVTYMV-UHFFFAOYSA-N 1 2 406.464 2.156 50 5 HEBALO Cn1c2ccccc2c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c([N+](=O)[O-])c1=O ZINC000020503029 568618377 /nfs/dbraw/zinc/61/83/77/568618377.db2.gz SUTORUKTZRYGRM-UHFFFAOYSA-N 1 2 422.441 2.498 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000230045997 568804441 /nfs/dbraw/zinc/80/44/41/568804441.db2.gz WZBGXKYTPCROJF-HCXYKTFWSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000230045997 568804444 /nfs/dbraw/zinc/80/44/44/568804444.db2.gz WZBGXKYTPCROJF-HCXYKTFWSA-N 1 2 405.410 2.430 50 5 HEBALO Cn1cnc([N+](=O)[O-])c1N1CC[NH+]([C@@H](C(=O)N2CCCCC2)c2ccccc2)CC1 ZINC000031792226 568931460 /nfs/dbraw/zinc/93/14/60/568931460.db2.gz JANKNAPXUDMUCG-GOSISDBHSA-N 1 2 412.494 2.204 50 5 HEBALO COc1ccc(CNc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1 ZINC000035593270 569045536 /nfs/dbraw/zinc/04/55/36/569045536.db2.gz ZISLWECTWWZGOZ-UHFFFAOYSA-N 1 2 420.491 2.152 50 5 HEBALO COc1nonc1OCC[NH+]1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1 ZINC000055135417 569390283 /nfs/dbraw/zinc/39/02/83/569390283.db2.gz PYXJQLAQBQQEME-UHFFFAOYSA-N 1 2 417.344 2.206 50 5 HEBALO O=C(c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)N1CCC[C@@H](c2nnc3n2CCC3)C1 ZINC000069810378 571245317 /nfs/dbraw/zinc/24/53/17/571245317.db2.gz DKMKRRQCEOWKLL-OAHLLOKOSA-N 1 2 407.434 2.338 50 5 HEBALO COc1ccc(NC(=O)[C@H](C)N2CC[NH+](Cc3cc(C)no3)CC2)c([N+](=O)[O-])c1 ZINC000022254910 558986442 /nfs/dbraw/zinc/98/64/42/558986442.db2.gz LNOLDYWCKAAOCK-AWEZNQCLSA-N 1 2 403.439 2.045 50 5 HEBALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000247850616 559173111 /nfs/dbraw/zinc/17/31/11/559173111.db2.gz RLECGFLZYIEZDY-YRXWBPOGSA-N 1 2 419.393 2.283 50 5 HEBALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000247850616 559173113 /nfs/dbraw/zinc/17/31/13/559173113.db2.gz RLECGFLZYIEZDY-YRXWBPOGSA-N 1 2 419.393 2.283 50 5 HEBALO Cc1ccccc1C(=O)NCCC(=O)N1CC[NH+](Cc2cccc([N+](=O)[O-])c2)CC1 ZINC000095377623 568603304 /nfs/dbraw/zinc/60/33/04/568603304.db2.gz HJIHWIFRKVFJGQ-UHFFFAOYSA-N 1 2 410.474 2.368 50 5 HEBALO O=C(c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000025266630 568761225 /nfs/dbraw/zinc/76/12/25/568761225.db2.gz SMMSSAQXPQNOSS-UHFFFAOYSA-N 1 2 410.474 2.389 50 5 HEBALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]21 ZINC000229859810 568960810 /nfs/dbraw/zinc/96/08/10/568960810.db2.gz RLECGFLZYIEZDY-RDGPPVDQSA-N 1 2 419.393 2.283 50 5 HEBALO COC(=O)[C@@H]1[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]21 ZINC000229859810 568960813 /nfs/dbraw/zinc/96/08/13/568960813.db2.gz RLECGFLZYIEZDY-RDGPPVDQSA-N 1 2 419.393 2.283 50 5 HEBALO C[NH+]1CCN(S(=O)(=O)c2ccc(NCc3ccccc3F)c([N+](=O)[O-])c2)CC1 ZINC000036446846 569185105 /nfs/dbraw/zinc/18/51/05/569185105.db2.gz IFULYZVOFWRFKS-UHFFFAOYSA-N 1 2 408.455 2.282 50 5 HEBALO O=C(c1ccccc1Cl)N1CC[NH+](C[C@@H](O)COc2cccc([N+](=O)[O-])c2)CC1 ZINC000032743332 526802492 /nfs/dbraw/zinc/80/24/92/526802492.db2.gz DLLSNLOIOLXEQS-MRXNPFEDSA-N 1 2 419.865 2.446 50 5 HEBALO C[NH+]1CCN([C@H](C(=O)NC2CCCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)CC1 ZINC000002457501 557835259 /nfs/dbraw/zinc/83/52/59/557835259.db2.gz LTNZXJWERHBZKQ-IBGZPJMESA-N 1 2 404.467 2.061 50 5 HEBALO N=C1N(CCN2CCOCC2)c2ccccc2[N@@H+]1CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000005073366 559240654 /nfs/dbraw/zinc/24/06/54/559240654.db2.gz GZBPEQGVDXSFPD-UHFFFAOYSA-N 1 2 409.446 2.046 50 5 HEBALO N=C1N(CCN2CCOCC2)c2ccccc2[N@H+]1CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000005073366 559240656 /nfs/dbraw/zinc/24/06/56/559240656.db2.gz GZBPEQGVDXSFPD-UHFFFAOYSA-N 1 2 409.446 2.046 50 5 HEBALO Cn1nc(-c2ccc(NCC[NH+]3CCOCC3)c([N+](=O)[O-])c2)c2ccccc2c1=O ZINC000019928837 568585996 /nfs/dbraw/zinc/58/59/96/568585996.db2.gz SUBYEDDRMAWUID-UHFFFAOYSA-N 1 2 409.446 2.253 50 5 HEBALO CCc1cc(NC[C@@H](Cc2cnn(C)c2)C(N)=O)nc(-c2ccc([N+](=O)[O-])cc2)[nH+]1 ZINC000089282899 569057211 /nfs/dbraw/zinc/05/72/11/569057211.db2.gz CIQUULPWVZTXNE-OAHLLOKOSA-N 1 2 409.450 2.104 50 5 HEBALO Cc1csc(Sc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])n1 ZINC000036329885 569139363 /nfs/dbraw/zinc/13/93/63/569139363.db2.gz KEQXZZCBSCWZCJ-UHFFFAOYSA-N 1 2 414.534 2.447 50 5 HEBALO C[NH+]1CCN(n2c(=O)nc(SCc3cccc([N+](=O)[O-])c3)c3c2CCCC3)CC1 ZINC000010255210 569254115 /nfs/dbraw/zinc/25/41/15/569254115.db2.gz OZUSIMPBYGXQNR-UHFFFAOYSA-N 1 2 415.519 2.206 50 5 HEBALO O=C(NCCNc1ccc([N+](=O)[O-])cc1)NC[C@H](c1cccs1)[NH+]1CCOCC1 ZINC000022357930 558482991 /nfs/dbraw/zinc/48/29/91/558482991.db2.gz YZKAYLACPHRGBA-QGZVFWFLSA-N 1 2 419.507 2.441 50 5 HEBALO C[C@@H]([NH2+]Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)c1ccc(S(N)(=O)=O)cc1 ZINC000095462529 568621408 /nfs/dbraw/zinc/62/14/08/568621408.db2.gz IZZDFYHJMHSQHU-LLVKDONJSA-N 1 2 403.420 2.143 50 5 HEBALO O=C1C[C@@H]([NH+]2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C(=O)N1CCc1ccccc1 ZINC000096562009 568760101 /nfs/dbraw/zinc/76/01/01/568760101.db2.gz BQAZEMVQVGJNLA-HXUWFJFHSA-N 1 2 408.458 2.087 50 5 HEBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1C ZINC000025795748 568915190 /nfs/dbraw/zinc/91/51/90/568915190.db2.gz QXUCZERSPORVKQ-AWEZNQCLSA-N 1 2 420.491 2.491 50 5 HEBALO Cc1ccc([N+](=O)[O-])c(NC(=O)C[N@H+](C)[C@@H](C)c2ccc(S(N)(=O)=O)cc2)c1C ZINC000025795748 568915192 /nfs/dbraw/zinc/91/51/92/568915192.db2.gz QXUCZERSPORVKQ-AWEZNQCLSA-N 1 2 420.491 2.491 50 5 HEBALO Cn1cnc([N+](=O)[O-])c1N1CC[NH+]([C@H](C(=O)N2CCCCC2)c2ccccc2)CC1 ZINC000031792230 568931409 /nfs/dbraw/zinc/93/14/09/568931409.db2.gz JANKNAPXUDMUCG-SFHVURJKSA-N 1 2 412.494 2.204 50 5 HEBALO CCCNC(=O)[C@H](C1CCCC1)[NH+]1CCN(C(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000096280289 568717482 /nfs/dbraw/zinc/71/74/82/568717482.db2.gz ZWVGCYVUWIYCHP-IBGZPJMESA-N 1 2 402.495 2.438 50 5 HEBALO O=[N+]([O-])c1ccc(N2CCN(c3nc(N4CCCC4)[nH+]c(N4CCCC4)n3)CC2)cc1 ZINC000029915122 568849996 /nfs/dbraw/zinc/84/99/96/568849996.db2.gz KQACZBPQPPLFAW-UHFFFAOYSA-N 1 2 424.509 2.307 50 5 HEBALO O=[N+]([O-])c1ccc(N2CCN(c3nc(N4CCCC4)nc(N4CCCC4)[nH+]3)CC2)cc1 ZINC000029915122 568849998 /nfs/dbraw/zinc/84/99/98/568849998.db2.gz KQACZBPQPPLFAW-UHFFFAOYSA-N 1 2 424.509 2.307 50 5 HEBALO C[C@@H](C(=O)NC(=O)NC1CCCCC1)[NH+]1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057847957 568863367 /nfs/dbraw/zinc/86/33/67/568863367.db2.gz YPUFMMOZMLLMTL-HNNXBMFYSA-N 1 2 403.483 2.264 50 5 HEBALO COc1ccc(S(=O)(=O)N(C)Cc2[nH+]ccn2CC(F)(F)F)cc1[N+](=O)[O-] ZINC000058305107 568910122 /nfs/dbraw/zinc/91/01/22/568910122.db2.gz HDZLVHICXKWSLB-UHFFFAOYSA-N 1 2 408.358 2.183 50 5 HEBALO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccccc1C[NH+]1CCOCC1 ZINC000012749521 568937282 /nfs/dbraw/zinc/93/72/82/568937282.db2.gz XEGSWZOKAQISPD-UHFFFAOYSA-N 1 2 405.476 2.214 50 5 HEBALO COC[C@@H](C)NS(=O)(=O)c1ccc(Nc2ccc(N(C)C)[nH+]c2)c([N+](=O)[O-])c1 ZINC000032899477 522253614 /nfs/dbraw/zinc/25/36/14/522253614.db2.gz RASDRKKIDPJWIH-GFCCVEGCSA-N 1 2 409.468 2.113 50 5 HEBALO O=C(COc1ccc([N+](=O)[O-])cc1)NC1CC[NH+](CC(=O)Nc2ccccc2)CC1 ZINC000011586616 559112224 /nfs/dbraw/zinc/11/22/24/559112224.db2.gz FDTFJCBCZDYYJG-UHFFFAOYSA-N 1 2 412.446 2.193 50 5 HEBALO O=C1N=C2N(CC[NH+]3CCOCC3)c3ccccc3N2/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000019939299 568585876 /nfs/dbraw/zinc/58/58/76/568585876.db2.gz CMRUCMMQIBGYDO-HMMYKYKNSA-N 1 2 419.441 2.491 50 5 HEBALO C[C@H]([NH2+]Cc1nc(-c2ccc([N+](=O)[O-])cc2)no1)c1ccc(S(N)(=O)=O)cc1 ZINC000095462528 568621531 /nfs/dbraw/zinc/62/15/31/568621531.db2.gz IZZDFYHJMHSQHU-NSHDSACASA-N 1 2 403.420 2.143 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000230045990 568804449 /nfs/dbraw/zinc/80/44/49/568804449.db2.gz WZBGXKYTPCROJF-OKYOBFRVSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(c1ccccc1)[C@@H]1[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@H]2[C@@H]2CCC[N@H+]21 ZINC000230045990 568804451 /nfs/dbraw/zinc/80/44/51/568804451.db2.gz WZBGXKYTPCROJF-OKYOBFRVSA-N 1 2 405.410 2.430 50 5 HEBALO O=C(NCCCn1cc[nH+]c1)/C(=C\c1cccc([N+](=O)[O-])c1)NC(=O)c1ccco1 ZINC000003766437 568925885 /nfs/dbraw/zinc/92/58/85/568925885.db2.gz NSEOXTGGCZAAKE-GHRIWEEISA-N 1 2 409.402 2.362 50 5 HEBALO Cc1ccc(CN(C)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2[N+](=O)[O-])cc1 ZINC000035264472 569015680 /nfs/dbraw/zinc/01/56/80/569015680.db2.gz MQMCEJQXMUQHOU-UHFFFAOYSA-N 1 2 418.519 2.476 50 5 HEBALO C[C@@H](NC(=O)C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1)c1ccc2c(c1)OCO2 ZINC000016564989 569059175 /nfs/dbraw/zinc/05/91/75/569059175.db2.gz ACWIFZGIVOMPRT-OAHLLOKOSA-N 1 2 412.446 2.323 50 5 HEBALO