smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Nc1ccccc1[N+](=O)[O-])c1cccc(S(=O)(=O)[N-]c2cccc(O)c2)c1 ZINC000004595489 558832575 /nfs/dbraw/zinc/83/25/75/558832575.db2.gz ASIZTXXHSTTYAE-UHFFFAOYSA-N -1 1 413.411 3.354 50 5 HGBAMM CC(C)c1cc(=O)[n-]c(-n2nc(-c3ccco3)cc2NC(=O)c2ccc([N+](=O)[O-])o2)n1 ZINC000012007991 559271089 /nfs/dbraw/zinc/27/10/89/559271089.db2.gz MVMTWMURBYJVHR-UHFFFAOYSA-N -1 1 424.373 3.093 50 5 HGBAMM Cn1ccnc1[C@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccc(F)c1 ZINC000029965256 568853793 /nfs/dbraw/zinc/85/37/93/568853793.db2.gz LOCYVPUOCGFXPK-MRXNPFEDSA-N -1 1 424.841 3.189 50 5 HGBAMM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]c1ccccc1I ZINC000003138911 568857473 /nfs/dbraw/zinc/85/74/73/568857473.db2.gz HJSNWULTCTXDAM-UHFFFAOYSA-N -1 1 404.185 3.000 50 5 HGBAMM O=C([O-])c1ccc2c(=O)n3cc(C(=O)c4cc(F)ccc4O)cc(Cl)c3nc2c1 ZINC000003418788 568899527 /nfs/dbraw/zinc/89/95/27/568899527.db2.gz SQHOQXQMQYBOCX-UHFFFAOYSA-N -1 1 412.760 3.275 50 5 HGBAMM Cc1cc(I)ccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000016383152 569040150 /nfs/dbraw/zinc/04/01/50/569040150.db2.gz GEUUBFHZNZYZJH-UHFFFAOYSA-N -1 1 418.212 3.309 50 5 HGBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1cccc(C)c1 ZINC000009010318 569391185 /nfs/dbraw/zinc/39/11/85/569391185.db2.gz KQOPNTAEDSIVLQ-VQHVLOKHSA-N -1 1 409.398 3.450 50 5 HGBAMM Cn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O ZINC000101495240 560796216 /nfs/dbraw/zinc/79/62/16/560796216.db2.gz OZPOVNWPJRKRLR-MRXNPFEDSA-N -1 1 424.438 3.045 50 5 HGBAMM COc1cc([N-]S(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2C)ccc1N1CCCC1=O ZINC000012561078 568858482 /nfs/dbraw/zinc/85/84/82/568858482.db2.gz VCDSFTYWSVILLG-UHFFFAOYSA-N -1 1 419.459 3.148 50 5 HGBAMM COc1ccc(S(=O)(=O)[N-]c2ccc(Sc3nccn3C)cc2)cc1[N+](=O)[O-] ZINC000040024978 571139983 /nfs/dbraw/zinc/13/99/83/571139983.db2.gz ACYBPHRGCJRECH-UHFFFAOYSA-N -1 1 420.472 3.289 50 5 HGBAMM C[C@@H](NC(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)c1ccccc1 ZINC000009763417 571284722 /nfs/dbraw/zinc/28/47/22/571284722.db2.gz IOUGIFUUGWXXSF-FOIQADDNSA-N -1 1 405.410 3.058 50 5 HGBAMM O=C(c1cc(Br)ccc1[O-])N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000005740814 132307875 /nfs/dbraw/zinc/30/78/75/132307875.db2.gz QUPYGHMPEXSBTM-UHFFFAOYSA-N -1 1 406.236 3.025 50 5 HGBAMM CCCCN(C)C(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000004679919 558890852 /nfs/dbraw/zinc/89/08/52/558890852.db2.gz XIHZFITUHPNOAX-KRWDZBQOSA-N -1 1 405.838 3.092 50 5 HGBAMM Cc1[n-]n(-c2ccc(C)cc2)c2ncc(C(=O)Nc3cccc([N+](=O)[O-])c3)c(=O)c1-2 ZINC000010166812 571295764 /nfs/dbraw/zinc/29/57/64/571295764.db2.gz NSFQLTIEXGAYEQ-UHFFFAOYSA-N -1 1 403.398 3.491 50 5 HGBAMM Cc1ccccc1-c1nc(C[N-]S(=O)(=O)c2c(C)cc([N+](=O)[O-])cc2C)no1 ZINC000095946061 568663803 /nfs/dbraw/zinc/66/38/03/568663803.db2.gz UBDWLEFONGFYKD-UHFFFAOYSA-N -1 1 402.432 3.049 50 5 HGBAMM CC1=C(C(=O)OC(C)C)[C@@H](c2cccc([N+](=O)[O-])c2)n2c(cc(=O)[n-]c2=S)N1 ZINC000008830404 571122723 /nfs/dbraw/zinc/12/27/23/571122723.db2.gz LTJDDPGANWGWHY-MRXNPFEDSA-N -1 1 402.432 3.055 50 5 HGBAMM CCOC(=O)c1ccc(-c2ccc(C=Cc3nn4cnnc4c([O-])c3[N+](=O)[O-])o2)cc1 ZINC000009234754 569391967 /nfs/dbraw/zinc/39/19/67/569391967.db2.gz ORHNSDGMSIWRRJ-VQHVLOKHSA-N -1 1 421.369 3.345 50 5 HGBAMM C[C@H](NC(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)c1ccccc1 ZINC000009763416 571284727 /nfs/dbraw/zinc/28/47/27/571284727.db2.gz IOUGIFUUGWXXSF-MGPUTAFESA-N -1 1 405.410 3.058 50 5 HGBAMM C[C@]12C[C@H](CC(C)(C)C1)N1c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)NC3=O)[C@H]12 ZINC000105801708 560877281 /nfs/dbraw/zinc/87/72/81/560877281.db2.gz WXTBTYWPGPEHNG-AGKSTNPPSA-N -1 1 412.446 3.322 50 5 HGBAMM C[C@]12C[C@H](CC(C)(C)C1)N1c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)NC3=O)[C@H]12 ZINC000105801708 560877283 /nfs/dbraw/zinc/87/72/83/560877283.db2.gz WXTBTYWPGPEHNG-AGKSTNPPSA-N -1 1 412.446 3.322 50 5 HGBAMM CCOC(=O)C1=C(C)Nc2nc(SC)[n-]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000044973716 560898319 /nfs/dbraw/zinc/89/83/19/560898319.db2.gz FEPXGVASYPDMMW-CYBMUJFWSA-N -1 1 402.432 3.207 50 5 HGBAMM Cc1c(Br)c(C(F)(F)F)nn1CC(=O)Nc1cc([O-])cc([N+](=O)[O-])c1 ZINC000000825519 568497974 /nfs/dbraw/zinc/49/79/74/568497974.db2.gz CYUCGWOGAMQKCF-UHFFFAOYSA-N -1 1 423.145 3.225 50 5 HGBAMM Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Br ZINC000006166202 569015817 /nfs/dbraw/zinc/01/58/17/569015817.db2.gz RUEDLDXSANCGSO-UHFFFAOYSA-N -1 1 415.221 3.165 50 5 HGBAMM Cc1cc([O-])c(CC(Cc2c(O)cc(C)oc2=O)c2cccc([N+](=O)[O-])c2)c(=O)o1 ZINC000016756405 569262305 /nfs/dbraw/zinc/26/23/05/569262305.db2.gz UCYXZQFSDNYZDO-UHFFFAOYSA-N -1 1 413.382 3.098 50 5 HGBAMM CN(CC1(c2ccc(Br)cc2)CC1)C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000170638212 569280260 /nfs/dbraw/zinc/28/02/60/569280260.db2.gz JMTDHULNGOKRQQ-UHFFFAOYSA-N -1 1 406.236 3.262 50 5 HGBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1Br ZINC000002853419 568813319 /nfs/dbraw/zinc/81/33/19/568813319.db2.gz HDCPBOXBTCQZIU-UHFFFAOYSA-N -1 1 401.238 3.475 50 5 HGBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccc(C)cc1 ZINC000015009308 560779660 /nfs/dbraw/zinc/77/96/60/560779660.db2.gz CEKNFNQADGYGGA-CSKARUKUSA-N -1 1 409.398 3.450 50 5 HGBAMM Cn1ncc2c1[nH]c1c(oc3cc([O-])cc(=O)c31)c2-c1ccc2c(c1)n(C)c(=O)n2C ZINC000524734966 569213811 /nfs/dbraw/zinc/21/38/11/569213811.db2.gz VHXPQGYBMRIPKS-UHFFFAOYSA-N -1 1 415.409 3.136 50 5 HGBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(-c2cn3cccnc3n2)c1 ZINC000004809380 559067618 /nfs/dbraw/zinc/06/76/18/559067618.db2.gz KJPFKXBWDMXDGS-UHFFFAOYSA-N -1 1 409.427 3.414 50 5 HGBAMM COc1cccc(-c2nc([O-])c(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])s2)c1 ZINC000006510436 569062146 /nfs/dbraw/zinc/06/21/46/569062146.db2.gz NAPLPFMAMQEVEA-INIZCTEOSA-N -1 1 415.427 3.029 50 5 HGBAMM Cc1[n-]n(-c2ccc(C)cc2)c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c(=O)c1-2 ZINC000010166813 571295681 /nfs/dbraw/zinc/29/56/81/571295681.db2.gz ZNEWCQPZIUHSOM-UHFFFAOYSA-N -1 1 403.398 3.491 50 5 HGBAMM Cc1nn(-c2ccc(C)cc2)c2ncc(C(=O)Nc3ccc([N+](=O)[O-])cc3)c([O-])c12 ZINC000010166813 571295685 /nfs/dbraw/zinc/29/56/85/571295685.db2.gz ZNEWCQPZIUHSOM-UHFFFAOYSA-N -1 1 403.398 3.491 50 5 HGBAMM Cn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@H](c3ccc([N+](=O)[O-])cc3)C2)c1=O ZINC000101495238 560796345 /nfs/dbraw/zinc/79/63/45/560796345.db2.gz OZPOVNWPJRKRLR-INIZCTEOSA-N -1 1 424.438 3.045 50 5 HGBAMM Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)cc1[N+](=O)[O-] ZINC000007423407 569237810 /nfs/dbraw/zinc/23/78/10/569237810.db2.gz OFQWBZJIMFXDID-UHFFFAOYSA-N -1 1 409.851 3.484 50 5 HGBAMM C[C@@H](NC(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)c1ccccc1 ZINC000009763419 571284716 /nfs/dbraw/zinc/28/47/16/571284716.db2.gz IOUGIFUUGWXXSF-QRWLVFNGSA-N -1 1 405.410 3.058 50 5 HGBAMM Cn1c(SCC(=O)Nc2ccccc2[N+](=O)[O-])nnc1-c1cc(Cl)ccc1[O-] ZINC000013843424 558885824 /nfs/dbraw/zinc/88/58/24/558885824.db2.gz UNJPOIRKRVEOJP-UHFFFAOYSA-N -1 1 419.850 3.480 50 5 HGBAMM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(I)cc2)c1 ZINC000004353992 558442754 /nfs/dbraw/zinc/44/27/54/558442754.db2.gz QVFGFRLCIUOHDY-UHFFFAOYSA-N -1 1 404.185 3.000 50 5 HGBAMM CC(=O)CCC(=O)Nc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000005652675 560637049 /nfs/dbraw/zinc/63/70/49/560637049.db2.gz FDXPTBQRONPUNG-UHFFFAOYSA-N -1 1 405.432 3.012 50 5 HGBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(I)cc1 ZINC000008833748 560771117 /nfs/dbraw/zinc/77/11/17/560771117.db2.gz MXCCNBVTNOJUHU-UHFFFAOYSA-N -1 1 418.212 3.309 50 5 HGBAMM O=C(CSc1nnc(C2CC2)n1-c1ccccc1)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000003427967 568901033 /nfs/dbraw/zinc/90/10/33/568901033.db2.gz ADSFVRFREZLWOJ-UHFFFAOYSA-N -1 1 423.454 3.102 50 5 HGBAMM COc1cc(C=C2NC(=S)[N-]C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000033155016 521966096 /nfs/dbraw/zinc/96/60/96/521966096.db2.gz OMDUEQZJHOAMNO-WDZFZDKYSA-N -1 1 416.371 3.060 50 5 HGBAMM O=C(CNC(=O)OCc1ccccc1)Oc1cc(=O)c2c([O-])c3ccccc3oc-2c1 ZINC000013591415 558546190 /nfs/dbraw/zinc/54/61/90/558546190.db2.gz VPVRZDDTEWFJMC-UHFFFAOYSA-N -1 1 419.389 3.484 50 5 HGBAMM O=C(CNC(=O)OCc1ccccc1)Oc1cc([O-])c2c(c1)oc1ccccc1c2=O ZINC000013591415 558546194 /nfs/dbraw/zinc/54/61/94/558546194.db2.gz VPVRZDDTEWFJMC-UHFFFAOYSA-N -1 1 419.389 3.484 50 5 HGBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)N1Cc1ccccc1 ZINC000230050462 568805086 /nfs/dbraw/zinc/80/50/86/568805086.db2.gz DWEUHKZXUGFAPK-PGRDOPGGSA-N -1 1 420.425 3.225 50 5 HGBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccc(F)cc1 ZINC000009235026 569392002 /nfs/dbraw/zinc/39/20/02/569392002.db2.gz IACUFXSGXBBDBU-WEVVVXLNSA-N -1 1 413.361 3.281 50 5 HGBAMM CCOC(=O)C1=C(C)Nc2nc(SCC)[n-]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005095517 559244945 /nfs/dbraw/zinc/24/49/45/559244945.db2.gz SPXMMCNUQLLQIV-AWEZNQCLSA-N -1 1 416.459 3.185 50 5 HGBAMM CCN(CC)S(=O)(=O)c1ccc(Cl)c([N-]C(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000006049307 568983812 /nfs/dbraw/zinc/98/38/12/568983812.db2.gz CEDFFOFYSJUOHU-UHFFFAOYSA-N -1 1 401.828 3.124 50 5 HGBAMM COc1ccc(C=C2NC(=S)[N-]C2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027519508 569328101 /nfs/dbraw/zinc/32/81/01/569328101.db2.gz WTKJITRLCOXKQI-WDZFZDKYSA-N -1 1 416.371 3.060 50 5 HGBAMM Cn1ccnc1[C@@H]([N-]S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])c1cccc(F)c1 ZINC000029965250 568853921 /nfs/dbraw/zinc/85/39/21/568853921.db2.gz LOCYVPUOCGFXPK-INIZCTEOSA-N -1 1 424.841 3.189 50 5 HGBAMM Cc1cc2nnc(SCC(=O)[N-]C(=O)c3cccc([N+](=O)[O-])c3)n2c2ccccc12 ZINC000003444930 568904561 /nfs/dbraw/zinc/90/45/61/568904561.db2.gz DWCHVQHXXDUMTN-UHFFFAOYSA-N -1 1 421.438 3.148 50 5 HGBAMM CCOC(=O)c1c2c(sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1)CN(C(C)C)CC2 ZINC000004086908 568940850 /nfs/dbraw/zinc/94/08/50/568940850.db2.gz WQBBZZYWRYZIOG-UHFFFAOYSA-N -1 1 407.448 3.445 50 5 HGBAMM COc1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(=O)[n-]2)c([N+](=O)[O-])c1 ZINC000016448843 569051450 /nfs/dbraw/zinc/05/14/50/569051450.db2.gz IBYXMCJRKSRJHP-UHFFFAOYSA-N -1 1 412.427 3.085 50 5 HGBAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])n1 ZINC000007420299 569237424 /nfs/dbraw/zinc/23/74/24/569237424.db2.gz UXUUACPOROLWMO-UHFFFAOYSA-N -1 1 416.825 3.030 50 5 HGBAMM Cc1oncc1C(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c1 ZINC000040155204 571202402 /nfs/dbraw/zinc/20/24/02/571202402.db2.gz JWYDJWRRHQJSHR-UHFFFAOYSA-N -1 1 416.415 3.253 50 5 HGBAMM CCc1cc2c(ncnc2SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000002619693 568786866 /nfs/dbraw/zinc/78/68/66/568786866.db2.gz JJIGPAHYUUJSDG-UHFFFAOYSA-N -1 1 402.457 3.211 50 5 HGBAMM O=C(CSc1nnc(Nc2ccccc2)s1)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000002662196 568799383 /nfs/dbraw/zinc/79/93/83/568799383.db2.gz DPOJNUMJSQBCRR-UHFFFAOYSA-N -1 1 415.456 3.239 50 5 HGBAMM CCOC(=O)c1cccc(-c2ccc(C=Cc3nn4cnnc4c([O-])c3[N+](=O)[O-])o2)c1 ZINC000009235168 571239975 /nfs/dbraw/zinc/23/99/75/571239975.db2.gz OLANRHMBAWOWCE-SOFGYWHQSA-N -1 1 421.369 3.345 50 5 HGBAMM Cc1cc([O-])c(CC(Cc2c(O)cc(C)oc2=O)c2ccc([N+](=O)[O-])cc2)c(=O)o1 ZINC000016756408 558805758 /nfs/dbraw/zinc/80/57/58/558805758.db2.gz USWHLEAYOYEPFZ-UHFFFAOYSA-N -1 1 413.382 3.098 50 5 HGBAMM Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1Cc1ccccc1 ZINC000016947662 558809734 /nfs/dbraw/zinc/80/97/34/558809734.db2.gz FJZXTHSFHJBYCX-UHFFFAOYSA-N -1 1 410.455 3.308 50 5 HGBAMM O=C1CCSc2ccc(S(=O)(=O)[N-]c3ccc(Cl)c([N+](=O)[O-])c3)cc2N1 ZINC000015732040 568982088 /nfs/dbraw/zinc/98/20/88/568982088.db2.gz XXAXIDYQUNKBDQ-UHFFFAOYSA-N -1 1 413.864 3.483 50 5 HGBAMM COc1ccc([N-]S(=O)(=O)c2ccc(Sc3nccn3C)c([N+](=O)[O-])c2)cc1 ZINC000035103849 568991907 /nfs/dbraw/zinc/99/19/07/568991907.db2.gz NEYUUNQQNALPPO-UHFFFAOYSA-N -1 1 420.472 3.289 50 5 HGBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000012970417 559231337 /nfs/dbraw/zinc/23/13/37/559231337.db2.gz GCLDFUPODDUWHH-UHFFFAOYSA-N -1 1 409.851 3.484 50 5 HGBAMM O=C(Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)c1n[nH]cc1[N+](=O)[O-] ZINC000008450368 557790712 /nfs/dbraw/zinc/79/07/12/557790712.db2.gz ATDJJOYVAWAKBF-UHFFFAOYSA-N -1 1 421.822 3.024 50 5 HGBAMM CC(=O)OCCc1cccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])c(Cl)cc2C)c1 ZINC000096011291 568684087 /nfs/dbraw/zinc/68/40/87/568684087.db2.gz INROXBDEQDROIM-UHFFFAOYSA-N -1 1 412.851 3.463 50 5 HGBAMM O=C(OCc1cc(=O)oc2cc([O-])ccc12)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000005972179 568833513 /nfs/dbraw/zinc/83/35/13/568833513.db2.gz NCYASYXWAHWSFW-UHFFFAOYSA-N -1 1 410.382 3.364 50 5 HGBAMM COc1ccc(-c2nc([O-])c(CC(=O)Nc3cc([N+](=O)[O-])ccc3OC)s2)cc1 ZINC000006886474 569169624 /nfs/dbraw/zinc/16/96/24/569169624.db2.gz PSMDJUMPQOYKQQ-MRXNPFEDSA-N -1 1 415.427 3.029 50 5 HGBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1C(=O)N1CCCCC1 ZINC000007361519 569235268 /nfs/dbraw/zinc/23/52/68/569235268.db2.gz WOGKWAMYSFZLDX-UHFFFAOYSA-N -1 1 419.459 3.030 50 5 HGBAMM Cc1c(F)cc(S(=O)(=O)[N-]c2ccc(OCc3nccn3C)cc2)cc1[N+](=O)[O-] ZINC000097101406 558994133 /nfs/dbraw/zinc/99/41/33/558994133.db2.gz QDKFRYVFRQQPPA-UHFFFAOYSA-N -1 1 420.422 3.156 50 5 HGBAMM CCOC(=O)C1=C(C)Nc2nc(SC)[n-]c(=O)c2[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000044973721 560898326 /nfs/dbraw/zinc/89/83/26/560898326.db2.gz FEPXGVASYPDMMW-ZDUSSCGKSA-N -1 1 402.432 3.207 50 5 HGBAMM Cc1[n-]n(-c2ccccc2)c2ncc(C(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c(=O)c1-2 ZINC000007424079 569237726 /nfs/dbraw/zinc/23/77/26/569237726.db2.gz XEYGOZICRWEKHN-UHFFFAOYSA-N -1 1 407.361 3.322 50 5 HGBAMM CC1=C(C(=O)OC(C)C)[C@H](c2cccc([N+](=O)[O-])c2)n2c(cc(=O)[n-]c2=S)N1 ZINC000008830405 571122858 /nfs/dbraw/zinc/12/28/58/571122858.db2.gz LTJDDPGANWGWHY-INIZCTEOSA-N -1 1 402.432 3.055 50 5 HGBAMM Cn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@H](c3cccc([N+](=O)[O-])c3)C2)c1=O ZINC000101495354 560796396 /nfs/dbraw/zinc/79/63/96/560796396.db2.gz QKDVXUUZJUYWJM-INIZCTEOSA-N -1 1 424.438 3.045 50 5 HGBAMM CCCCOc1ccc(N2C(=O)[C@H]3C(c4ccc([N+](=O)[O-])cc4)=NOC3=C2[O-])cc1 ZINC000103140262 560838762 /nfs/dbraw/zinc/83/87/62/560838762.db2.gz SKEXRTWFRRASLF-PKOBYXMFSA-N -1 1 409.398 3.066 50 5 HGBAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)c2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000007420304 569237461 /nfs/dbraw/zinc/23/74/61/569237461.db2.gz VPVNWZSJYXCIKP-UHFFFAOYSA-N -1 1 416.825 3.030 50 5 HGBAMM Cn1c(SCC(=O)Nc2cccc([N+](=O)[O-])c2)nnc1-c1cc(Cl)ccc1[O-] ZINC000001141108 568772273 /nfs/dbraw/zinc/77/22/73/568772273.db2.gz WZXXOJQLRMRQIH-UHFFFAOYSA-N -1 1 419.850 3.480 50 5 HGBAMM O=C(Nc1ccccc1)c1ccccc1NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000032797794 527400770 /nfs/dbraw/zinc/40/07/70/527400770.db2.gz DHSIIUZRYIOQIV-UHFFFAOYSA-N -1 1 413.411 3.354 50 5 HGBAMM O=C([N-]c1nnc(-c2ccc3c(c2)OCCO3)o1)c1cc([N+](=O)[O-])ccc1Cl ZINC000004107190 568943456 /nfs/dbraw/zinc/94/34/56/568943456.db2.gz JNUDUVUHWGLAOO-UHFFFAOYSA-N -1 1 402.750 3.322 50 5 HGBAMM O=C([N-]c1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000100490502 559209957 /nfs/dbraw/zinc/20/99/57/559209957.db2.gz MUIHSHNSWGAMOX-UHFFFAOYSA-N -1 1 416.331 3.182 50 5 HGBAMM CCOC(=O)C1=C(C)Nc2nc(SCC)[n-]c(=O)c2[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005095516 559244997 /nfs/dbraw/zinc/24/49/97/559244997.db2.gz SPXMMCNUQLLQIV-CQSZACIVSA-N -1 1 416.459 3.185 50 5 HGBAMM Cc1ccc(C(=O)Nn2c(=O)c3c([n-]c2=S)sc2c3CCC2)cc1[N+](=O)[O-] ZINC000017082386 569273159 /nfs/dbraw/zinc/27/31/59/569273159.db2.gz CQWCWXKLUMQCCW-UHFFFAOYSA-N -1 1 402.457 3.210 50 5 HGBAMM CCCCN(C)C(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1cc(Cl)ccc1=O ZINC000004679918 558890854 /nfs/dbraw/zinc/89/08/54/558890854.db2.gz XIHZFITUHPNOAX-QGZVFWFLSA-N -1 1 405.838 3.092 50 5 HGBAMM O=C([N-]c1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1 ZINC000103067355 560837106 /nfs/dbraw/zinc/83/71/06/560837106.db2.gz CUTUJPVAKIGJKC-UHFFFAOYSA-N -1 1 411.124 3.426 50 5 HGBAMM Cc1nc(-c2cccc([N-]S(=O)(=O)c3cc(Cl)c(C)c([N+](=O)[O-])c3)c2)n[nH]1 ZINC000040152677 571200282 /nfs/dbraw/zinc/20/02/82/571200282.db2.gz UXTYLPIRAGNULH-UHFFFAOYSA-N -1 1 407.839 3.451 50 5 HGBAMM Cn1c(=O)[nH]c([O-])c(C2=Nc3ccccc3S[C@@H](c3cccc([N+](=O)[O-])c3)C2)c1=O ZINC000101495357 560796352 /nfs/dbraw/zinc/79/63/52/560796352.db2.gz QKDVXUUZJUYWJM-MRXNPFEDSA-N -1 1 424.438 3.045 50 5 HGBAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])n1 ZINC000012555309 568855217 /nfs/dbraw/zinc/85/52/17/568855217.db2.gz SVVQTZNPWOZIEJ-UHFFFAOYSA-N -1 1 416.381 3.380 50 5 HGBAMM CCOC(=O)C1=C(C)Nc2nc(SC)[n-]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004136400 568945376 /nfs/dbraw/zinc/94/53/76/568945376.db2.gz LXTKTBPRORZVMS-CYBMUJFWSA-N -1 1 402.432 3.207 50 5 HGBAMM COc1cccc(-c2nc([O-])c(CC(=O)Nc3ccc(OC)cc3[N+](=O)[O-])s2)c1 ZINC000006510437 569062102 /nfs/dbraw/zinc/06/21/02/569062102.db2.gz NAPLPFMAMQEVEA-MRXNPFEDSA-N -1 1 415.427 3.029 50 5 HGBAMM COc1ccc(-c2nc([O-])c(CC(=O)Nc3cc([N+](=O)[O-])ccc3OC)s2)cc1 ZINC000006886473 569169651 /nfs/dbraw/zinc/16/96/51/569169651.db2.gz PSMDJUMPQOYKQQ-INIZCTEOSA-N -1 1 415.427 3.029 50 5 HGBAMM CCCc1cc(=O)[n-]c(-n2nc(C)cc2NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)n1 ZINC000007420305 569237437 /nfs/dbraw/zinc/23/74/37/569237437.db2.gz PVEUZMVDZFOFSJ-UHFFFAOYSA-N -1 1 416.825 3.030 50 5 HGBAMM C[C@H](NC(=O)C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)c1ccccc1 ZINC000009763418 571284731 /nfs/dbraw/zinc/28/47/31/571284731.db2.gz IOUGIFUUGWXXSF-YWZLYKJASA-N -1 1 405.410 3.058 50 5 HGBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3cn4cccnc4n3)cc2)cc1[N+](=O)[O-] ZINC000004247939 568953090 /nfs/dbraw/zinc/95/30/90/568953090.db2.gz WONDFDXNDHDJGI-UHFFFAOYSA-N -1 1 409.427 3.414 50 5 HGBAMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1ccccc1F ZINC000009234965 569391994 /nfs/dbraw/zinc/39/19/94/569391994.db2.gz SUHCXUQUJGHTDR-VQHVLOKHSA-N -1 1 413.361 3.281 50 5 HGBAMM COc1ccc(S(=O)(=O)[N-]c2ccc3oc4ncccc4c(=O)c3c2)cc1OC ZINC000001042516 557154272 /nfs/dbraw/zinc/15/42/72/557154272.db2.gz HPZFCVWKXLQTKJ-UHFFFAOYSA-N -1 1 412.423 3.159 50 5 HGBAMM CCOC(=O)C1=C(C)Nc2nc(SC)[n-]c(=O)c2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004136402 568945395 /nfs/dbraw/zinc/94/53/95/568945395.db2.gz LXTKTBPRORZVMS-ZDUSSCGKSA-N -1 1 402.432 3.207 50 5 HGBAMM O=C1c2ccccc2C(=O)N1c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1 ZINC000001445186 568983467 /nfs/dbraw/zinc/98/34/67/568983467.db2.gz VKTPTTLLUWWEDK-UHFFFAOYSA-N -1 1 423.406 3.196 50 5 HGBAMM