smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]23)c(OC)c1 ZINC000101254716 560789728 /nfs/dbraw/zinc/78/97/28/560789728.db2.gz HQFBSTJYGJNOAN-AEFFLSMTSA-N -1 3 411.370 2.213 50 5 HEBAHM COC(=O)[C@H](C)[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])c1ccccc1 ZINC000079012870 569423599 /nfs/dbraw/zinc/42/35/99/569423599.db2.gz GYSGNHFVCYBQSW-PXAZEXFGSA-N -1 3 408.432 2.432 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@H]23)cc1OC ZINC000009109887 571222428 /nfs/dbraw/zinc/22/24/28/571222428.db2.gz PGDCRVUWGQCJBE-SJLPKXTDSA-N -1 3 411.370 2.213 50 5 HEBAHM O=C([N-]N1C(=O)NC2(CCCCC2)C1=O)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000007758221 132325605 /nfs/dbraw/zinc/32/56/05/132325605.db2.gz KUCFSXAXIHRDPG-UHFFFAOYSA-N -1 3 415.450 2.485 50 5 HEBAHM COC(=O)c1cc([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])cc(C(=O)OC)c1 ZINC000001190024 568822035 /nfs/dbraw/zinc/82/20/35/568822035.db2.gz BCGWRLKKIYTFEV-UHFFFAOYSA-N -1 3 418.358 2.438 50 5 HEBAHM COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000034738646 568824556 /nfs/dbraw/zinc/82/45/56/568824556.db2.gz UARRWJKMGPKKDW-MOPGFXCFSA-N -1 3 421.475 2.052 50 5 HEBAHM CC1CCN(S(=O)(=O)c2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)CC1 ZINC000015936388 569023446 /nfs/dbraw/zinc/02/34/46/569023446.db2.gz ZDZGCOLIZXJMDU-UHFFFAOYSA-N -1 3 411.465 2.119 50 5 HEBAHM COC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000002102198 569281234 /nfs/dbraw/zinc/28/12/34/569281234.db2.gz NRZKHGVCFJROQO-UHFFFAOYSA-N -1 3 422.375 2.319 50 5 HEBAHM O=[N+]([O-])c1cc(S(=O)(=O)[N-][C@@H](CO)Cc2ccccc2)ccc1Br ZINC000097163877 558998266 /nfs/dbraw/zinc/99/82/66/558998266.db2.gz JFGVNASBPPXPMQ-GFCCVEGCSA-N -1 3 415.265 2.239 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c(OC)c1 ZINC000101239678 560789374 /nfs/dbraw/zinc/78/93/74/560789374.db2.gz CRTQVYUERQDKLA-AEFFLSMTSA-N -1 3 411.370 2.213 50 5 HEBAHM COC(=O)c1ccc(C(=O)OC)c([N-]C(=O)c2cc(OC)c(OC)cc2[N+](=O)[O-])c1 ZINC000001190336 568822670 /nfs/dbraw/zinc/82/26/70/568822670.db2.gz YSSWYIBYCKRRFA-UHFFFAOYSA-N -1 3 418.358 2.438 50 5 HEBAHM CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)Nc1ccc(F)c([N+](=O)[O-])c1 ZINC000010213768 571296660 /nfs/dbraw/zinc/29/66/60/571296660.db2.gz DRZZWPIVLQRQNS-UHFFFAOYSA-N -1 3 410.383 2.033 50 5 HEBAHM O=C(Nc1ccccc1[O-])[C@@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000032779943 527428761 /nfs/dbraw/zinc/42/87/61/527428761.db2.gz RYYBGUBSASVBEX-INIZCTEOSA-N -1 3 405.432 2.482 50 5 HEBAHM O=C(Nc1ccccc1[O-])[C@H]1CCCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000032779944 527428826 /nfs/dbraw/zinc/42/88/26/527428826.db2.gz RYYBGUBSASVBEX-MRXNPFEDSA-N -1 3 405.432 2.482 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@H]23)cc1OC ZINC000101312433 560791475 /nfs/dbraw/zinc/79/14/75/560791475.db2.gz PGDCRVUWGQCJBE-AEFFLSMTSA-N -1 3 411.370 2.213 50 5 HEBAHM O=C(CSc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1)NC[C@@H]1CCCO1 ZINC000008821967 569390372 /nfs/dbraw/zinc/39/03/72/569390372.db2.gz QXWCEPMXPJPRIJ-JTQLQIEISA-N -1 3 423.476 2.086 50 5 HEBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3C[C@@H](C)O[C@H](C)C3)n2)c1 ZINC000009411392 571255827 /nfs/dbraw/zinc/25/58/27/571255827.db2.gz BFHXDZLHHDYOMY-GHMZBOCLSA-N -1 3 404.427 2.341 50 5 HEBAHM Cc1cc(OC(=O)c2ccccc2I)c([N+](=O)[O-])c(=O)[n-]1 ZINC000004248366 568954109 /nfs/dbraw/zinc/95/41/09/568954109.db2.gz SVPHOWHIOZSXCZ-UHFFFAOYSA-N -1 3 400.128 2.415 50 5 HEBAHM CN(C)Cc1ccccc1C[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCCO2 ZINC000032895716 521934189 /nfs/dbraw/zinc/93/41/89/521934189.db2.gz PDEUYYNLGXYLBG-UHFFFAOYSA-N -1 3 421.475 2.296 50 5 HEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023108125 559010888 /nfs/dbraw/zinc/01/08/88/559010888.db2.gz XMAVTLMXOZNKTD-KRWDZBQOSA-N -1 3 409.439 2.086 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]23)cc1OC ZINC000100880683 560761978 /nfs/dbraw/zinc/76/19/78/560761978.db2.gz YJXOSFDDGICVCQ-AEFFLSMTSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)cc1OC ZINC000101362108 560792775 /nfs/dbraw/zinc/79/27/75/560792775.db2.gz YJXOSFDDGICVCQ-WMZOPIPTSA-N -1 3 411.370 2.213 50 5 HEBAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002736412 568805569 /nfs/dbraw/zinc/80/55/69/568805569.db2.gz ZCACWGUZKQDZET-UHFFFAOYSA-N -1 3 422.375 2.401 50 5 HEBAHM C[C@@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000032440580 524747012 /nfs/dbraw/zinc/74/70/12/524747012.db2.gz NFMUJLLGNKXPAU-INIZCTEOSA-N -1 3 404.492 2.084 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)cc1OC ZINC000101273486 560790285 /nfs/dbraw/zinc/79/02/85/560790285.db2.gz GPTJDNKNJXNIQE-AEFFLSMTSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(OC)c(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c1 ZINC000101269495 560790975 /nfs/dbraw/zinc/79/09/75/560790975.db2.gz WZUUZSSWXMLOCE-AEFFLSMTSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)cc1OC ZINC000102895283 560833230 /nfs/dbraw/zinc/83/32/30/560833230.db2.gz PGDCRVUWGQCJBE-WMZOPIPTSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@H]23)c(OC)c1 ZINC000103548758 560843055 /nfs/dbraw/zinc/84/30/55/560843055.db2.gz BRJUXKBPZYTFHY-SJLPKXTDSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccccc1CC[N-]S(=O)(=O)[C@H]1CON(C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000105049193 560860654 /nfs/dbraw/zinc/86/06/54/560860654.db2.gz UARRWJKMGPKKDW-RBUKOAKNSA-N -1 3 421.475 2.052 50 5 HEBAHM COc1ccccc1CC[N-]S(=O)(=O)[C@@H]1CON(C)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000034738645 568824547 /nfs/dbraw/zinc/82/45/47/568824547.db2.gz UARRWJKMGPKKDW-RTBURBONSA-N -1 3 421.475 2.052 50 5 HEBAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006190670 569031166 /nfs/dbraw/zinc/03/11/66/569031166.db2.gz LEMBHFQBKUHQLH-INIZCTEOSA-N -1 3 422.419 2.445 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@@H]23)c1OC ZINC000102556981 560817859 /nfs/dbraw/zinc/81/78/59/560817859.db2.gz UWXKKHUMNBVSTH-MAUKXSAKSA-N -1 3 411.370 2.213 50 5 HEBAHM CCOC(=O)c1ccccc1NC(=O)CC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000001893972 569057019 /nfs/dbraw/zinc/05/70/19/569057019.db2.gz APOVPRMVPZNINR-UHFFFAOYSA-N -1 3 421.431 2.079 50 5 HEBAHM CCN1CCN(Cc2ccccc2C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000041629251 521688825 /nfs/dbraw/zinc/68/88/25/521688825.db2.gz IPWIMURQCMPYRB-UHFFFAOYSA-N -1 3 418.519 2.211 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c1OC ZINC000018209891 560784386 /nfs/dbraw/zinc/78/43/86/560784386.db2.gz UWXKKHUMNBVSTH-QAPCUYQASA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@H]23)c(OC)c1 ZINC000101235961 560789433 /nfs/dbraw/zinc/78/94/33/560789433.db2.gz BRJUXKBPZYTFHY-AEFFLSMTSA-N -1 3 411.370 2.213 50 5 HEBAHM O=C(NN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O)c1ccc([O-])cc1 ZINC000003067060 568852592 /nfs/dbraw/zinc/85/25/92/568852592.db2.gz RMLNGMYDPRHQOF-UHFFFAOYSA-N -1 3 422.309 2.303 50 5 HEBAHM CC(C)CCC[C@@H](C)[N-]S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000029939683 568853292 /nfs/dbraw/zinc/85/32/92/568853292.db2.gz KQHCJKRQGGUXER-CYBMUJFWSA-N -1 3 421.541 2.338 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)cc1OC ZINC000101362110 560792739 /nfs/dbraw/zinc/79/27/39/560792739.db2.gz YJXOSFDDGICVCQ-FUHWJXTLSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@H]23)c1OC ZINC000102890016 560832916 /nfs/dbraw/zinc/83/29/16/560832916.db2.gz HFKWXGCJPXGDAT-CRAIPNDOSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)cc1OC ZINC000102895285 560833296 /nfs/dbraw/zinc/83/32/96/560833296.db2.gz PGDCRVUWGQCJBE-FUHWJXTLSA-N -1 3 411.370 2.213 50 5 HEBAHM O=C([N-]c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccc([N+](=O)[O-])o1 ZINC000012488662 568838888 /nfs/dbraw/zinc/83/88/88/568838888.db2.gz JJPNJLKDDOPGDO-UHFFFAOYSA-N -1 3 415.811 2.114 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c(OC)c1 ZINC000104046702 560847882 /nfs/dbraw/zinc/84/78/82/560847882.db2.gz CRTQVYUERQDKLA-SJLPKXTDSA-N -1 3 411.370 2.213 50 5 HEBAHM Cc1nn(Cc2ccc(C(=O)N3NC=C[C@]3([O-])C(F)(F)F)o2)c(C)c1[N+](=O)[O-] ZINC000006526497 569063274 /nfs/dbraw/zinc/06/32/74/569063274.db2.gz MRKPHNLHQWCPTG-AWEZNQCLSA-N -1 3 401.301 2.132 50 5 HEBAHM COc1ccc(OC)c(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c1 ZINC000008490645 571056543 /nfs/dbraw/zinc/05/65/43/571056543.db2.gz WZUUZSSWXMLOCE-SJLPKXTDSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)c1OC ZINC000102890014 560832919 /nfs/dbraw/zinc/83/29/19/560832919.db2.gz HFKWXGCJPXGDAT-MAUKXSAKSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]23)c(OC)c1 ZINC000009328553 571248379 /nfs/dbraw/zinc/24/83/79/571248379.db2.gz HQFBSTJYGJNOAN-SJLPKXTDSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)c1OC ZINC000102890012 560832926 /nfs/dbraw/zinc/83/29/26/560832926.db2.gz HFKWXGCJPXGDAT-YJBOKZPZSA-N -1 3 411.370 2.213 50 5 HEBAHM COC(=O)[C@@H](C)[C@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])c1ccccc1 ZINC000079012864 569423646 /nfs/dbraw/zinc/42/36/46/569423646.db2.gz GYSGNHFVCYBQSW-SJCJKPOMSA-N -1 3 408.432 2.432 50 5 HEBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3C[C@H](C)O[C@@H](C)C3)n2)c1 ZINC000009411388 571255850 /nfs/dbraw/zinc/25/58/50/571255850.db2.gz BFHXDZLHHDYOMY-QWRGUYRKSA-N -1 3 404.427 2.341 50 5 HEBAHM C[C@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000032440581 524491541 /nfs/dbraw/zinc/49/15/41/524491541.db2.gz NFMUJLLGNKXPAU-MRXNPFEDSA-N -1 3 404.492 2.084 50 5 HEBAHM COc1ccc(OC)c([N-]c2nc(N)c([N+](=O)[O-])c(N3C[C@@H](C)O[C@@H](C)C3)n2)c1 ZINC000017252014 560705104 /nfs/dbraw/zinc/70/51/04/560705104.db2.gz BFHXDZLHHDYOMY-PHIMTYICSA-N -1 3 404.427 2.341 50 5 HEBAHM COC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000002101898 569281238 /nfs/dbraw/zinc/28/12/38/569281238.db2.gz MIECQUOSAUARKH-UHFFFAOYSA-N -1 3 408.348 2.011 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c1OC ZINC000102890620 560832969 /nfs/dbraw/zinc/83/29/69/560832969.db2.gz HYJZTRGMCUCHGI-MAUKXSAKSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c(OC)c1 ZINC000104067896 560847853 /nfs/dbraw/zinc/84/78/53/560847853.db2.gz HQFBSTJYGJNOAN-WMZOPIPTSA-N -1 3 411.370 2.213 50 5 HEBAHM Cn1ncc([N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])c1C(F)F ZINC000095442251 568611057 /nfs/dbraw/zinc/61/10/57/568611057.db2.gz AXTHIWZEVVTHAD-UHFFFAOYSA-N -1 3 417.394 2.030 50 5 HEBAHM Cc1c(C(N)=O)nn(C(C)C)c1Oc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C1CC1 ZINC000096279249 568717472 /nfs/dbraw/zinc/71/74/72/568717472.db2.gz CSNDDHBHIHEHIK-UHFFFAOYSA-N -1 3 423.451 2.013 50 5 HEBAHM Cc1cccc(N2CCN(CC[N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000026834304 569057024 /nfs/dbraw/zinc/05/70/24/569057024.db2.gz LARNMCBTNMXNHS-UHFFFAOYSA-N -1 3 404.492 2.004 50 5 HEBAHM O=[N+]([O-])c1ccc([N-]c2nc(OCC(F)(F)F)nc(N3CCOCC3)n2)cc1 ZINC000004663217 132281457 /nfs/dbraw/zinc/28/14/57/132281457.db2.gz HQLTUFSMNDZFBZ-UHFFFAOYSA-N -1 3 400.317 2.301 50 5 HEBAHM COc1ccc(OC)c(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@@H]23)c1 ZINC000102885069 560834142 /nfs/dbraw/zinc/83/41/42/560834142.db2.gz WZUUZSSWXMLOCE-WMZOPIPTSA-N -1 3 411.370 2.213 50 5 HEBAHM O=C([N-]N1C(=O)c2ccc(C(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O)c1ccncc1 ZINC000001051586 568764833 /nfs/dbraw/zinc/76/48/33/568764833.db2.gz YPRVVLZCFPCKSZ-UHFFFAOYSA-N -1 3 416.349 2.162 50 5 HEBAHM Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2ccc([N+](=O)[O-])cc2)c3=O)cc1C ZINC000010252066 571298280 /nfs/dbraw/zinc/29/82/80/571298280.db2.gz NOQCVMDRCSTEKJ-UHFFFAOYSA-N -1 3 404.386 2.491 50 5 HEBAHM Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2cccc([N+](=O)[O-])c2)c3=O)cc1C ZINC000010252063 571298344 /nfs/dbraw/zinc/29/83/44/571298344.db2.gz LZVODXOXBZBQSK-UHFFFAOYSA-N -1 3 404.386 2.491 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@H]23)c1OC ZINC000101276641 560790342 /nfs/dbraw/zinc/79/03/42/560790342.db2.gz HFKWXGCJPXGDAT-QAPCUYQASA-N -1 3 411.370 2.213 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]23)c1OC ZINC000102890622 560832947 /nfs/dbraw/zinc/83/29/47/560832947.db2.gz HYJZTRGMCUCHGI-CRAIPNDOSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@@H]23)c(OC)c1 ZINC000104046693 560847874 /nfs/dbraw/zinc/84/78/74/560847874.db2.gz CRTQVYUERQDKLA-WMZOPIPTSA-N -1 3 411.370 2.213 50 5 HEBAHM CC(C)CCC[C@H](C)[N-]S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000029939685 568853277 /nfs/dbraw/zinc/85/32/77/568853277.db2.gz KQHCJKRQGGUXER-ZDUSSCGKSA-N -1 3 421.541 2.338 50 5 HEBAHM COC(=O)[C@H](C)[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])c1ccccc1 ZINC000079012878 569423705 /nfs/dbraw/zinc/42/37/05/569423705.db2.gz GYSGNHFVCYBQSW-SJKOYZFVSA-N -1 3 408.432 2.432 50 5 HEBAHM COc1ccc(OC)c(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@@H]23)c1 ZINC000102885071 560834128 /nfs/dbraw/zinc/83/41/28/560834128.db2.gz WZUUZSSWXMLOCE-FUHWJXTLSA-N -1 3 411.370 2.213 50 5 HEBAHM COC(=O)CCNc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1[N+](=O)[O-] ZINC000009546246 569393613 /nfs/dbraw/zinc/39/36/13/569393613.db2.gz URMFAAVYOMSXHZ-UHFFFAOYSA-N -1 3 409.420 2.379 50 5 HEBAHM O=C(OCc1nc2ccsc2c(=O)[n-]1)c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000009465188 132234070 /nfs/dbraw/zinc/23/40/70/132234070.db2.gz MJACDKUPYMEVJA-UHFFFAOYSA-N -1 3 416.415 2.086 50 5 HEBAHM CCN1CCN(c2ccc(C(=O)OC)cc2[N-]C(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000004739180 132286602 /nfs/dbraw/zinc/28/66/02/132286602.db2.gz HYGCQMMLFZMVQJ-UHFFFAOYSA-N -1 3 402.407 2.369 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@@H]23)cc1OC ZINC000102564089 560816470 /nfs/dbraw/zinc/81/64/70/560816470.db2.gz GPTJDNKNJXNIQE-FUHWJXTLSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c(OC)c1 ZINC000104067901 560847894 /nfs/dbraw/zinc/84/78/94/560847894.db2.gz HQFBSTJYGJNOAN-FUHWJXTLSA-N -1 3 411.370 2.213 50 5 HEBAHM O=C(c1cc(N2CCNCC2)c2nc3ccccc3c(=O)n2c1)c1ccccc1[O-] ZINC000008986744 132334488 /nfs/dbraw/zinc/33/44/88/132334488.db2.gz HCJVJLYCROZEQB-UHFFFAOYSA-N -1 3 400.438 2.194 50 5 HEBAHM COC(=O)[C@@H](C)[C@@H]([N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-])c1ccccc1 ZINC000079012874 569423621 /nfs/dbraw/zinc/42/36/21/569423621.db2.gz GYSGNHFVCYBQSW-YVEFUNNKSA-N -1 3 408.432 2.432 50 5 HEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1ccc(-c2ccccc2)nn1 ZINC000010275782 571299162 /nfs/dbraw/zinc/29/91/62/571299162.db2.gz PVQBVSJDTDHVBB-UHFFFAOYSA-N -1 3 400.416 2.409 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@@H]23)c1OC ZINC000102556973 560817879 /nfs/dbraw/zinc/81/78/79/560817879.db2.gz UWXKKHUMNBVSTH-YJBOKZPZSA-N -1 3 411.370 2.213 50 5 HEBAHM CC(C)NS(=O)(=O)c1ccc(Sc2n[n-]c([C@@H]3CCCO3)n2)c([N+](=O)[O-])c1 ZINC000012980274 569042724 /nfs/dbraw/zinc/04/27/24/569042724.db2.gz CRWZGXPCGUJVOR-LBPRGKRZSA-N -1 3 413.481 2.402 50 5 HEBAHM CS(=O)(=O)CCOc1cccc(NC(=O)c2n[n-]c3ccc([N+](=O)[O-])cc32)c1 ZINC000253630010 569383330 /nfs/dbraw/zinc/38/33/30/569383330.db2.gz VCKJNPYRAREKNG-UHFFFAOYSA-N -1 3 404.404 2.147 50 5 HEBAHM CC(C)NS(=O)(=O)c1ccc(Sc2n[n-]c([C@H]3CCCO3)n2)c([N+](=O)[O-])c1 ZINC000012980276 569042707 /nfs/dbraw/zinc/04/27/07/569042707.db2.gz CRWZGXPCGUJVOR-GFCCVEGCSA-N -1 3 413.481 2.402 50 5 HEBAHM O=C(CSc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1)NC[C@H]1CCCO1 ZINC000008821968 571121568 /nfs/dbraw/zinc/12/15/68/571121568.db2.gz QXWCEPMXPJPRIJ-SNVBAGLBSA-N -1 3 423.476 2.086 50 5 HEBAHM O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)[N-]CCOc2ccc3c(c2)OCO3)c1 ZINC000023143666 559020960 /nfs/dbraw/zinc/02/09/60/559020960.db2.gz UEDZIJAASQUVRA-UHFFFAOYSA-N -1 3 400.796 2.334 50 5 HEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCN1CCN(Cc2ccccc2)CC1 ZINC000029231177 568823371 /nfs/dbraw/zinc/82/33/71/568823371.db2.gz URRHPQCBZQSFMZ-UHFFFAOYSA-N -1 3 418.519 2.081 50 5 HEBAHM Cc1cc([N+](=O)[O-])nn1CC(=O)[N-]n1c(=O)c2ccccc2nc1-c1ccccc1F ZINC000027530992 569366358 /nfs/dbraw/zinc/36/63/58/569366358.db2.gz XUNAFKOYSWUPSH-UHFFFAOYSA-N -1 3 422.376 2.386 50 5 HEBAHM COc1ccccc1CC[N-]S(=O)(=O)[C@H]1CON(C)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000245280818 571222629 /nfs/dbraw/zinc/22/26/29/571222629.db2.gz UARRWJKMGPKKDW-OALUTQOASA-N -1 3 421.475 2.052 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@@H]23)cc1OC ZINC000102564083 560816478 /nfs/dbraw/zinc/81/64/78/560816478.db2.gz GPTJDNKNJXNIQE-WMZOPIPTSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]23)c1OC ZINC000101280580 560790406 /nfs/dbraw/zinc/79/04/06/560790406.db2.gz HYJZTRGMCUCHGI-QAPCUYQASA-N -1 3 411.370 2.213 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)c1OC ZINC000102556987 560817876 /nfs/dbraw/zinc/81/78/76/560817876.db2.gz UWXKKHUMNBVSTH-CRAIPNDOSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)c(OC)c1 ZINC000103548753 560843080 /nfs/dbraw/zinc/84/30/80/560843080.db2.gz BRJUXKBPZYTFHY-FUHWJXTLSA-N -1 3 411.370 2.213 50 5 HEBAHM Cc1nn(Cc2ccc(C(=O)N3NC=C[C@@]3([O-])C(F)(F)F)o2)c(C)c1[N+](=O)[O-] ZINC000006526488 569063230 /nfs/dbraw/zinc/06/32/30/569063230.db2.gz MRKPHNLHQWCPTG-CQSZACIVSA-N -1 3 401.301 2.132 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@@H]23)c(OC)c1 ZINC000104046698 560847888 /nfs/dbraw/zinc/84/78/88/560847888.db2.gz CRTQVYUERQDKLA-FUHWJXTLSA-N -1 3 411.370 2.213 50 5 HEBAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000006190734 569031132 /nfs/dbraw/zinc/03/11/32/569031132.db2.gz LEMBHFQBKUHQLH-MRXNPFEDSA-N -1 3 422.419 2.445 50 5 HEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]C[C@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023108122 559010816 /nfs/dbraw/zinc/01/08/16/559010816.db2.gz XMAVTLMXOZNKTD-QGZVFWFLSA-N -1 3 409.439 2.086 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]23)cc1OC ZINC000101362111 560792723 /nfs/dbraw/zinc/79/27/23/560792723.db2.gz YJXOSFDDGICVCQ-SJLPKXTDSA-N -1 3 411.370 2.213 50 5 HEBAHM CCOC(=O)c1cc(C(=O)Nc2ccccc2[N-]S(C)(=O)=O)cc([N+](=O)[O-])c1 ZINC000024887163 568476047 /nfs/dbraw/zinc/47/60/47/568476047.db2.gz AXHLNTLDEKGJBP-UHFFFAOYSA-N -1 3 407.404 2.395 50 5 HEBAHM O=C(NN1C(=O)c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C1=O)c1ccc([O-])cc1 ZINC000003067054 568852656 /nfs/dbraw/zinc/85/26/56/568852656.db2.gz YUHLBLUUVGHOCP-UHFFFAOYSA-N -1 3 422.309 2.303 50 5 HEBAHM Cc1ccc(-n2ncc3c2ncn([N-]C(=O)c2ccc(C)c([N+](=O)[O-])c2)c3=O)cc1 ZINC000010251502 571298229 /nfs/dbraw/zinc/29/82/29/571298229.db2.gz CMFZSEIXXYWANP-UHFFFAOYSA-N -1 3 404.386 2.491 50 5 HEBAHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCOc1ccc(-c2cccs2)nn1 ZINC000009853643 571288481 /nfs/dbraw/zinc/28/84/81/571288481.db2.gz UUVKKYLJDDCHJR-UHFFFAOYSA-N -1 3 406.445 2.471 50 5 HEBAHM COc1cccc(C2=NOC3=C([O-])N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@@H]23)c1OC ZINC000102890617 560832952 /nfs/dbraw/zinc/83/29/52/560832952.db2.gz HYJZTRGMCUCHGI-YJBOKZPZSA-N -1 3 411.370 2.213 50 5 HEBAHM O=C(COC(=O)c1ccc(Cl)cc1[O-])N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000025022310 568725515 /nfs/dbraw/zinc/72/55/15/568725515.db2.gz CIWJWTXEECJNSB-UHFFFAOYSA-N -1 3 419.821 2.459 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4cccc([N+](=O)[O-])c4C)C(=O)[C@H]23)cc1OC ZINC000008490646 571056499 /nfs/dbraw/zinc/05/64/99/571056499.db2.gz GPTJDNKNJXNIQE-SJLPKXTDSA-N -1 3 411.370 2.213 50 5 HEBAHM COc1ccc(C2=NOC3=C([O-])N(c4ccc(C)c([N+](=O)[O-])c4)C(=O)[C@@H]23)c(OC)c1 ZINC000103548745 560843046 /nfs/dbraw/zinc/84/30/46/560843046.db2.gz BRJUXKBPZYTFHY-WMZOPIPTSA-N -1 3 411.370 2.213 50 5 HEBAHM