smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@]12CCC[C@]3(CO3)[C@H]1C[C@@H]1[C@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(=O)O[C@@H]1C2 ZINC000059410295 195399053 /nfs/dbraw/zinc/39/90/53/195399053.db2.gz JVEWLFXQCRLVCY-JWGCJKGUSA-N 0 1 455.555 3.244 50 5 biogenic JGBAMN CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412638 520520922 /nfs/dbraw/zinc/52/09/22/520520922.db2.gz HOXPEGUSMMGBGG-FQEVSTJZSA-N 0 1 458.902 3.252 50 5 JGBAMN CCOC(=O)Cc1csc(NC(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000009097055 554895938 /nfs/dbraw/zinc/89/59/38/554895938.db2.gz XVVUHFHQRVMOPW-UHFFFAOYSA-N 0 1 490.519 3.210 50 5 JGBAMN CCOc1ccc(-c2cccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)c2)nn1 ZINC000009715025 555446157 /nfs/dbraw/zinc/44/61/57/555446157.db2.gz VYFYEXFXOKBAOE-UHFFFAOYSA-N 0 1 459.440 3.468 50 5 JGBAMN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)n(-c2nc3c(cnn3-c3cccc(C)c3C)c(=O)[nH]2)n1 ZINC000017135724 556222953 /nfs/dbraw/zinc/22/29/53/556222953.db2.gz OIDXMNGBAOQHBH-UHFFFAOYSA-N 0 1 474.437 3.386 50 5 JGBAMN CCN1CCN(c2ccc(F)cc2[C@H](C)NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1 ZINC000062595321 569612796 /nfs/dbraw/zinc/61/27/96/569612796.db2.gz QTAHBZBQTITEML-KRWDZBQOSA-N 0 1 499.543 3.441 50 5 JGBAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc([N+](=O)[O-])cc3Cl)cc2)n1 ZINC000035154920 569676325 /nfs/dbraw/zinc/67/63/25/569676325.db2.gz HMGDYFWQBTWSRA-UHFFFAOYSA-N 0 1 491.913 3.473 50 5 JGBAMN Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000035263051 569678920 /nfs/dbraw/zinc/67/89/20/569678920.db2.gz BZTYMHMXZSWART-AEFFLSMTSA-N 0 1 471.267 3.276 50 5 JGBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035844109 569714914 /nfs/dbraw/zinc/71/49/14/569714914.db2.gz UFBXMWZFKFEGKW-SYSFZUQMSA-N 0 1 480.908 3.296 50 5 JGBAMN O=C(NCc1cccnc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000035870399 569718223 /nfs/dbraw/zinc/71/82/23/569718223.db2.gz OWJGVZALYRKXGJ-UKILVPOCSA-N 0 1 475.524 3.308 50 5 JGBAMN CCOC[C@@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000036340257 569763727 /nfs/dbraw/zinc/76/37/27/569763727.db2.gz KFXSDAWKPVCVRN-DEOSSOPVSA-N 0 1 491.592 3.470 50 5 JGBAMN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(N3CCO[C@H](C)C3)CC2)c([N+](=O)[O-])c1 ZINC000040135272 569817223 /nfs/dbraw/zinc/81/72/23/569817223.db2.gz IDNMCQZINMPVGY-LJQANCHMSA-N 0 1 488.610 3.500 50 5 JGBAMN CC1CCN(S(=O)(=O)c2ccc(N3CCC(N4C[C@@H](C)O[C@H](C)C4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000040135268 569817282 /nfs/dbraw/zinc/81/72/82/569817282.db2.gz QNAFJEYICZMRNU-RTBURBONSA-N 0 1 480.631 3.093 50 5 JGBAMN Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)c(C)c1 ZINC000102782708 569823864 /nfs/dbraw/zinc/82/38/64/569823864.db2.gz LCICRFYDKGVTOL-ZCRMCLKNSA-N 0 1 478.505 3.019 50 5 JGBAMN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000104916085 569846856 /nfs/dbraw/zinc/84/68/56/569846856.db2.gz MXLZVDKXBUZEPS-AZGAKELHSA-N 0 1 471.561 3.212 50 5 JGBAMN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677775 569868951 /nfs/dbraw/zinc/86/89/51/569868951.db2.gz KESTWDRSJQXAKU-RSXGOPAZSA-N 0 1 489.551 3.351 50 5 JGBAMN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000169678549 569869139 /nfs/dbraw/zinc/86/91/39/569869139.db2.gz MXLZVDKXBUZEPS-RSXGOPAZSA-N 0 1 471.561 3.212 50 5 JGBAMN O=C(NCc1cccnc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169678752 569869329 /nfs/dbraw/zinc/86/93/29/569869329.db2.gz OWJGVZALYRKXGJ-ZCYQVOJMSA-N 0 1 475.524 3.308 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248335151 570077830 /nfs/dbraw/zinc/07/78/30/570077830.db2.gz MMBCUTPJVMZYSX-HCWCBTOOSA-N 0 1 480.908 3.296 50 5 JGBAMN CCOC(=O)[C@@H]1[C@H](c2cn(C)c3ccccc23)C([N+](=O)[O-])[C@@H](c2ccc(OC)cc2)N1C(C)=O ZINC000252636126 570090023 /nfs/dbraw/zinc/09/00/23/570090023.db2.gz XETHGUMYBJUTHB-LWSSLDFYSA-N 0 1 465.506 3.451 50 5 JGBAMN COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1I ZINC000001051544 194010431 /nfs/dbraw/zinc/01/04/31/194010431.db2.gz VBZBDMGHDULBGC-UHFFFAOYSA-N 0 1 464.237 3.017 50 5 JGBAMN COC(=O)C1C(C)=NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 ZINC000001155405 194052488 /nfs/dbraw/zinc/05/24/88/194052488.db2.gz LXYOOJBBSYLWAI-NRFANRHFSA-N 0 1 463.450 3.257 50 5 JGBAMN O=C(COC(=O)c1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc([N+](=O)[O-])cc1 ZINC000003392488 194311686 /nfs/dbraw/zinc/31/16/86/194311686.db2.gz UMEKINXMEMCKCO-UHFFFAOYSA-N 0 1 498.469 3.207 50 5 JGBAMN CCN1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)CC1 ZINC000009908000 195018818 /nfs/dbraw/zinc/01/88/18/195018818.db2.gz ZLSJQBXWKVPQKH-UHFFFAOYSA-N 0 1 481.553 3.376 50 5 JGBAMN CCCn1c(CN2CCN(C)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677683 195202695 /nfs/dbraw/zinc/20/26/95/195202695.db2.gz YYSAQZKQTWGTAU-UHFFFAOYSA-N 0 1 466.542 3.119 50 5 JGBAMN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCCCCC3)cc2)cc1[N+](=O)[O-] ZINC000016097934 525609152 /nfs/dbraw/zinc/60/91/52/525609152.db2.gz CGFLXNFIKAIVKU-UHFFFAOYSA-N 0 1 453.542 3.269 50 5 JGBAMN CC(=O)N1CCCN(c2ccc(S(=O)(=O)Nc3ccccc3OC(F)F)cc2[N+](=O)[O-])CC1 ZINC000009468158 555247269 /nfs/dbraw/zinc/24/72/69/555247269.db2.gz UKMBCQZVGHCSEV-UHFFFAOYSA-N 0 1 484.481 3.056 50 5 JGBAMN O=C(CNCc1ccc2c(c1)OCO2)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccccc1F ZINC000020155041 555674927 /nfs/dbraw/zinc/67/49/27/555674927.db2.gz VDMHZJNUNOAUKK-UHFFFAOYSA-N 0 1 466.425 3.443 50 5 JGBAMN Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC3CC[NH+](C4CC4)CC3)cc2)cc1[N+](=O)[O-] ZINC000014528465 555816688 /nfs/dbraw/zinc/81/66/88/555816688.db2.gz UYCGHXNXMXDSEC-UHFFFAOYSA-N 0 1 458.540 3.061 50 5 JGBAMN CN(C)CCNS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4s3)CC2)c([N+](=O)[O-])c1 ZINC000015172521 555881713 /nfs/dbraw/zinc/88/17/13/555881713.db2.gz SSESPKRWLREHSB-UHFFFAOYSA-N 0 1 489.623 3.428 50 5 JGBAMN CN1CCN(c2ccc(Cl)cc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000015934945 556072539 /nfs/dbraw/zinc/07/25/39/556072539.db2.gz PWLVMSUTTSALDT-UHFFFAOYSA-N 0 1 459.934 3.089 50 5 JGBAMN COc1cccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000017969804 556273506 /nfs/dbraw/zinc/27/35/06/556273506.db2.gz HQKYRHDEUNEANM-UHFFFAOYSA-N 0 1 498.517 3.115 50 5 JGBAMN CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000008685560 562952510 /nfs/dbraw/zinc/95/25/10/562952510.db2.gz LFMSKLKFZMBNMD-UHFFFAOYSA-N 0 1 482.584 3.026 50 5 JGBAMN O=C(NCCc1cn2ccccc2n1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000008725499 569600323 /nfs/dbraw/zinc/60/03/23/569600323.db2.gz BATPQEQCSNIXHS-UHFFFAOYSA-N 0 1 465.491 3.016 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2[C@@H](C)O1 ZINC000102778620 569823673 /nfs/dbraw/zinc/82/36/73/569823673.db2.gz AALPIVGVOKXZLY-BUSGDNOQSA-N 0 1 484.896 3.056 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)[C@@H]2[C@@H](C)O1 ZINC000102777863 569823730 /nfs/dbraw/zinc/82/37/30/569823730.db2.gz YUIRQXJSEOGENO-BUSGDNOQSA-N 0 1 484.896 3.056 50 5 JGBAMN C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)C[C@H](C)O1 ZINC000169681877 569870910 /nfs/dbraw/zinc/87/09/10/569870910.db2.gz JZMVUESFEMBUCL-NJLIDXMJSA-N 0 1 482.556 3.233 50 5 JGBAMN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169681922 569870951 /nfs/dbraw/zinc/87/09/51/569870951.db2.gz JQHCMCDYEWXHEJ-GMAHTHKFSA-N 0 1 472.973 3.264 50 5 JGBAMN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC([N@H+]3CCO[C@@H](C)C3)CC2)c([N+](=O)[O-])c1 ZINC000195529296 569873529 /nfs/dbraw/zinc/87/35/29/569873529.db2.gz IDNMCQZINMPVGY-IBGZPJMESA-N 0 1 488.610 3.500 50 5 JGBAMN CCN(c1ccccc1)S(=O)(=O)c1ccc(N2CCC(N3CCO[C@@H](C)C3)CC2)c([N+](=O)[O-])c1 ZINC000195529296 569873530 /nfs/dbraw/zinc/87/35/30/569873530.db2.gz IDNMCQZINMPVGY-IBGZPJMESA-N 0 1 488.610 3.500 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1 ZINC000230060042 570044179 /nfs/dbraw/zinc/04/41/79/570044179.db2.gz TXPZSXRWIJIRNS-BKMJKUGQSA-N 0 1 484.468 3.490 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)[C@H]2[C@@H](C)O1 ZINC000248056586 570073225 /nfs/dbraw/zinc/07/32/25/570073225.db2.gz YUIRQXJSEOGENO-LLHUAEEESA-N 0 1 484.896 3.056 50 5 JGBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248340275 570078101 /nfs/dbraw/zinc/07/81/01/570078101.db2.gz UQMNCONZWQQSDX-XMODTWTHSA-N 0 1 480.908 3.296 50 5 JGBAMN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(=O)O[C@@H]1C2 ZINC000253487402 570099713 /nfs/dbraw/zinc/09/97/13/570099713.db2.gz JVEWLFXQCRLVCY-OHLCYODYSA-N 0 1 455.555 3.244 50 5 JGBAMN COc1ccccc1NS(=O)(=O)c1ccc(O)c(C(=O)OCc2cccc([N+](=O)[O-])c2)c1 ZINC000003318275 194279760 /nfs/dbraw/zinc/27/97/60/194279760.db2.gz CAXZRZCSYXNEAU-UHFFFAOYSA-N 0 1 458.448 3.467 50 5 JGBAMN COc1ccc(-n2c(C)nc3ccc(NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)cc3c2=O)cc1 ZINC000022501633 523315476 /nfs/dbraw/zinc/31/54/76/523315476.db2.gz MXIUAMVPGQLLAY-UHFFFAOYSA-N 0 1 466.475 3.412 50 5 JGBAMN O=C1NC(C(F)(F)F)(C(F)(F)F)N=C2SC(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)=CN21 ZINC000002345925 554158975 /nfs/dbraw/zinc/15/89/75/554158975.db2.gz MIKWHOHZKMHGTB-UHFFFAOYSA-N 0 1 476.336 3.321 50 5 JGBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000002462842 554223883 /nfs/dbraw/zinc/22/38/83/554223883.db2.gz BHIMLGSBCGNBBO-LEWJYISDSA-N 0 1 461.405 3.495 50 5 JGBAMN COc1cccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2ccc3c(c2)OCO3)c1 ZINC000020155033 555674954 /nfs/dbraw/zinc/67/49/54/555674954.db2.gz GUFCLSCXGVHHQF-UHFFFAOYSA-N 0 1 478.461 3.313 50 5 JGBAMN CCN(CC)S(=O)(=O)c1ccc(-n2cc(C(=O)c3cc(C)ccc3O)cn2)c([N+](=O)[O-])c1 ZINC000012530270 556000335 /nfs/dbraw/zinc/00/03/35/556000335.db2.gz YZSKNZHIXQZXAQ-UHFFFAOYSA-N 0 1 458.496 3.056 50 5 JGBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000018120880 556290298 /nfs/dbraw/zinc/29/02/98/556290298.db2.gz AAXSHIZYBXAEFI-VSKRKVRLSA-N 0 1 461.430 3.360 50 5 JGBAMN CCOc1cc([C@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1O ZINC000035579350 569704894 /nfs/dbraw/zinc/70/48/94/569704894.db2.gz FOSFXGAXRZJFNE-IBGZPJMESA-N 0 1 466.454 3.227 50 5 JGBAMN CC1CCN(S(=O)(=O)c2ccc(N3CCC(N4C[C@H](C)O[C@@H](C)C4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000040135269 569817252 /nfs/dbraw/zinc/81/72/52/569817252.db2.gz QNAFJEYICZMRNU-OALUTQOASA-N 0 1 480.631 3.093 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@H]2[C@@H](C)O1 ZINC000248024235 570072902 /nfs/dbraw/zinc/07/29/02/570072902.db2.gz MYYHYCWOZXBTFS-LLHUAEEESA-N 0 1 484.896 3.056 50 5 JGBAMN COC(=O)C1C(C)=NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1ccc(OC)c([N+](=O)[O-])c1 ZINC000001155404 194052426 /nfs/dbraw/zinc/05/24/26/194052426.db2.gz LXYOOJBBSYLWAI-OAQYLSRUSA-N 0 1 463.450 3.257 50 5 JGBAMN O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccn2c(=O)c3ccccc3nc12 ZINC000002957219 194180225 /nfs/dbraw/zinc/18/02/25/194180225.db2.gz RTDYTDBQSPXVGW-UHFFFAOYSA-N 0 1 475.980 3.443 50 5 JGBAMN CCOC(=O)C1C(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000012599536 195044795 /nfs/dbraw/zinc/04/47/95/195044795.db2.gz OZCZNCQBVSSJTA-QFIPXVFZSA-N 0 1 494.504 3.223 50 5 JGBAMN COc1ccccc1CN1CCC(NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1 ZINC000058157580 195367808 /nfs/dbraw/zinc/36/78/08/195367808.db2.gz OXZPTTOSANNWQF-UHFFFAOYSA-N 0 1 468.510 3.072 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@@H]43)C2=O)cc1 ZINC000012420784 524395436 /nfs/dbraw/zinc/39/54/36/524395436.db2.gz TXPZSXRWIJIRNS-ATIYNZHBSA-N 0 1 484.468 3.490 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@@H](C)C[C@@H]43)C2=O)cc1 ZINC000017014579 524397846 /nfs/dbraw/zinc/39/78/46/524397846.db2.gz VIQRCMMTSGIJPY-UHXKVLTISA-N 0 1 464.478 3.238 50 5 JGBAMN O=C(NC1CCCC1)[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(C2CCCCC2)CC1 ZINC000020108518 555643502 /nfs/dbraw/zinc/64/35/02/555643502.db2.gz PGHQUIXRYFXUOV-QHCPKHFHSA-N 0 1 458.559 3.374 50 5 JGBAMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1N1CCC[C@H](CO)C1 ZINC000015210079 555884589 /nfs/dbraw/zinc/88/45/89/555884589.db2.gz XYZKWTJYIBFIIW-ZDUSSCGKSA-N 0 1 457.455 3.206 50 5 JGBAMN O=[N+]([O-])c1cc(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)ccc1Cl ZINC000012924012 556142549 /nfs/dbraw/zinc/14/25/49/556142549.db2.gz OFFDPIHTWGHWEH-UHFFFAOYSA-N 0 1 459.933 3.224 50 5 JGBAMN CCN1CCN(c2ccc(F)cc2[C@@H](C)NC(=O)CCCn2c(=O)oc3cc([N+](=O)[O-])ccc32)CC1 ZINC000062595316 569612798 /nfs/dbraw/zinc/61/27/98/569612798.db2.gz QTAHBZBQTITEML-QGZVFWFLSA-N 0 1 499.543 3.441 50 5 JGBAMN CCn1c2c(C(=O)Nc3ccc([N+](=O)[O-])cc3)cnn2c(=O)c2c1CCN(Cc1ccccc1)C2 ZINC000064835922 569636565 /nfs/dbraw/zinc/63/65/65/569636565.db2.gz ZYCTUHOYAPBFDZ-UHFFFAOYSA-N 0 1 472.505 3.235 50 5 JGBAMN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000035870211 569718158 /nfs/dbraw/zinc/71/81/58/569718158.db2.gz MXLZVDKXBUZEPS-AHWVRZQESA-N 0 1 471.561 3.212 50 5 JGBAMN CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccccc3)C=C2C(=O)OC)cc([N+](=O)[O-])c1O ZINC000035877084 569719768 /nfs/dbraw/zinc/71/97/68/569719768.db2.gz COVIKZDDZQNWQH-UHFFFAOYSA-N 0 1 468.462 3.412 50 5 JGBAMN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc([N+](=O)[O-])cc4)c(O)c23)cc1 ZINC000100864966 569772867 /nfs/dbraw/zinc/77/28/67/569772867.db2.gz IXBAPRHXVWSYRR-CTNGQTDRSA-N 0 1 457.402 3.286 50 5 JGBAMN CN1CCN(CCNc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])[C@H](c2ccccc2)C1 ZINC000036420006 569775715 /nfs/dbraw/zinc/77/57/15/569775715.db2.gz UIIKLLXDSWSCCG-QFIPXVFZSA-N 0 1 475.615 3.072 50 5 JGBAMN CC1CCN(S(=O)(=O)c2ccc(N3CCC(N4C[C@@H](C)O[C@@H](C)C4)CC3)c([N+](=O)[O-])c2)CC1 ZINC000040135267 569817272 /nfs/dbraw/zinc/81/72/72/569817272.db2.gz QNAFJEYICZMRNU-KDURUIRLSA-N 0 1 480.631 3.093 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@@H]43)C2=O)cc1 ZINC000102774257 569823636 /nfs/dbraw/zinc/82/36/36/569823636.db2.gz VIQRCMMTSGIJPY-KVGGTASHSA-N 0 1 464.478 3.034 50 5 JGBAMN Cc1cccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)c1C ZINC000102783060 569823802 /nfs/dbraw/zinc/82/38/02/569823802.db2.gz YCCGVXCMFMUAAV-GMAZWMKUSA-N 0 1 478.505 3.019 50 5 JGBAMN CC(=O)N1c2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c(Br)cc2C[C@H]1C ZINC000040450622 569828756 /nfs/dbraw/zinc/82/87/56/569828756.db2.gz QSVKLUGIIBPRRM-SNVBAGLBSA-N 0 1 454.302 3.456 50 5 JGBAMN COc1ccc([N+](=O)[O-])cc1-n1c(O)c2c(-c3ccc([N+](=O)[O-])cc3)nn(-c3ccccc3)c2c1O ZINC000103920138 569839244 /nfs/dbraw/zinc/83/92/44/569839244.db2.gz LBLFAHLMBWKSMM-IFMALSPDSA-N 0 1 487.428 3.294 50 5 JGBAMN O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000104920647 569847395 /nfs/dbraw/zinc/84/73/95/569847395.db2.gz MCLJBJWUAIGTRW-WMTXJRDZSA-N 0 1 484.984 3.407 50 5 JGBAMN O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000169678413 569869185 /nfs/dbraw/zinc/86/91/85/569869185.db2.gz MBMDZOUGXIXUOP-NOZRDPDXSA-N 0 1 457.534 3.169 50 5 JGBAMN O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169678751 569869251 /nfs/dbraw/zinc/86/92/51/569869251.db2.gz OWJGVZALYRKXGJ-NOZRDPDXSA-N 0 1 475.524 3.308 50 5 JGBAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](C)Oc3ccccc3[N+](=O)[O-])cc2)n1 ZINC000004647264 194393175 /nfs/dbraw/zinc/39/31/75/194393175.db2.gz OVSCYRWQZNESIX-OAHLLOKOSA-N 0 1 471.495 3.208 50 5 JGBAMN O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(Cc2cccs2)CC1 ZINC000012631333 195063515 /nfs/dbraw/zinc/06/35/15/195063515.db2.gz ILHIBHNJACUYTH-UHFFFAOYSA-N 0 1 486.575 3.415 50 5 JGBAMN C[C@H](c1ccccc1)[NH+]1CCN(C(=O)COc2cc(NCCCC(=O)[O-])ccc2[N+](=O)[O-])CC1 ZINC000012782784 195125400 /nfs/dbraw/zinc/12/54/00/195125400.db2.gz PPHALMXDCBDFKP-GOSISDBHSA-N 0 1 470.526 3.156 50 5 JGBAMN COc1ccc(-n2c(=O)c3cn[nH]c3nc2SCC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000020664469 195197538 /nfs/dbraw/zinc/19/75/38/195197538.db2.gz NGPURLZEVYBFHQ-UHFFFAOYSA-N 0 1 486.897 3.410 50 5 JGBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000002462846 554223931 /nfs/dbraw/zinc/22/39/31/554223931.db2.gz BHIMLGSBCGNBBO-NHCUHLMSSA-N 0 1 461.405 3.495 50 5 JGBAMN O=C([O-])C1CC[NH+](Cc2ccc(OCCCN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc2)CC1 ZINC000008763258 554663285 /nfs/dbraw/zinc/66/32/85/554663285.db2.gz LMAZDGVWYZFTIG-UHFFFAOYSA-N 0 1 482.581 3.483 50 5 JGBAMN COCCOC(=O)C1C(C)=NC(=O)N[C@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000008767688 554668238 /nfs/dbraw/zinc/66/82/38/554668238.db2.gz NMSRJMKRCWRLNZ-QFIPXVFZSA-N 0 1 477.477 3.265 50 5 JGBAMN O=C(c1cccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009540006 555332424 /nfs/dbraw/zinc/33/24/24/555332424.db2.gz SCDMARQITKKNPD-UHFFFAOYSA-N 0 1 484.509 3.497 50 5 JGBAMN COc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523005 556287378 /nfs/dbraw/zinc/28/73/78/556287378.db2.gz YQQUSDQSKOQZAP-FCHUYYIVSA-N 0 1 487.424 3.085 50 5 JGBAMN O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035894726 569723150 /nfs/dbraw/zinc/72/31/50/569723150.db2.gz MCLJBJWUAIGTRW-FIXSFTCYSA-N 0 1 484.984 3.407 50 5 JGBAMN Cc1cc(C)cc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)c1 ZINC000102780795 569823753 /nfs/dbraw/zinc/82/37/53/569823753.db2.gz SQORGOSFASGLRC-ZCRMCLKNSA-N 0 1 478.505 3.019 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@@H]2[C@@H](C)O1 ZINC000102780108 569823772 /nfs/dbraw/zinc/82/37/72/569823772.db2.gz MYYHYCWOZXBTFS-BUSGDNOQSA-N 0 1 484.896 3.056 50 5 JGBAMN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc([N+](=O)[O-])cc4)c(O)c23)cc1 ZINC000103587821 569836481 /nfs/dbraw/zinc/83/64/81/569836481.db2.gz IXBAPRHXVWSYRR-PZJWPPBQSA-N 0 1 457.402 3.286 50 5 JGBAMN O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000104915538 569846767 /nfs/dbraw/zinc/84/67/67/569846767.db2.gz MBMDZOUGXIXUOP-ILBGXUMGSA-N 0 1 457.534 3.169 50 5 JGBAMN Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000105446743 569853033 /nfs/dbraw/zinc/85/30/33/569853033.db2.gz BZTYMHMXZSWART-SJLPKXTDSA-N 0 1 471.267 3.276 50 5 JGBAMN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@@H]12 ZINC000169677776 569868882 /nfs/dbraw/zinc/86/88/82/569868882.db2.gz KESTWDRSJQXAKU-AHWVRZQESA-N 0 1 489.551 3.351 50 5 JGBAMN O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169678429 569869170 /nfs/dbraw/zinc/86/91/70/569869170.db2.gz MCLJBJWUAIGTRW-ZDXQCDESSA-N 0 1 484.984 3.407 50 5 JGBAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000218002478 569882332 /nfs/dbraw/zinc/88/23/32/569882332.db2.gz PBGARJUYIJOFFN-LLVKDONJSA-N 0 1 453.359 3.088 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C2=O)cc1 ZINC000230057768 570044095 /nfs/dbraw/zinc/04/40/95/570044095.db2.gz OYXOJEHXLWFDSD-RDPSFJRHSA-N 0 1 464.478 3.178 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@H]2[C@H](C)O1 ZINC000248024241 570072897 /nfs/dbraw/zinc/07/28/97/570072897.db2.gz MYYHYCWOZXBTFS-NOIAWWCKSA-N 0 1 484.896 3.056 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000009087922 194523729 /nfs/dbraw/zinc/52/37/29/194523729.db2.gz MMBCUTPJVMZYSX-BKJGLDIHSA-N 0 1 480.908 3.296 50 5 JGBAMN CCOC(=O)C1=C(CNCCc2ccc(Cl)cc2)NC(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000012412636 520517848 /nfs/dbraw/zinc/51/78/48/520517848.db2.gz HOXPEGUSMMGBGG-HXUWFJFHSA-N 0 1 458.902 3.252 50 5 JGBAMN COc1ccc(CNC(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)cc1 ZINC000009762875 524063567 /nfs/dbraw/zinc/06/35/67/524063567.db2.gz XNGZKLFTRSTWKP-FQEVSTJZSA-N 0 1 455.854 3.159 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@@H]43)C2=O)cc1 ZINC000012420786 524395547 /nfs/dbraw/zinc/39/55/47/524395547.db2.gz TXPZSXRWIJIRNS-GJZUVCINSA-N 0 1 484.468 3.490 50 5 JGBAMN CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1cc(C(=O)c2cc(C)ccc2O)cn1 ZINC000009690687 555417596 /nfs/dbraw/zinc/41/75/96/555417596.db2.gz GSHMPZOVEWQDFF-UHFFFAOYSA-N 0 1 458.496 3.056 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016009639 556108216 /nfs/dbraw/zinc/10/82/16/556108216.db2.gz BHHKDNBRFKGAJY-UAKAABGRSA-N 0 1 480.908 3.296 50 5 JGBAMN O=C(NCc1cccnc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@@H]12 ZINC000035870220 569718181 /nfs/dbraw/zinc/71/81/81/569718181.db2.gz MBMDZOUGXIXUOP-ZCYQVOJMSA-N 0 1 457.534 3.169 50 5 JGBAMN CCOC(=O)[C@@H]1[C@H](c2cn(C)c3ccccc23)C([N+](=O)[O-])[C@H](c2ccc(OC)cc2)N1C(C)=O ZINC000096592298 569742035 /nfs/dbraw/zinc/74/20/35/569742035.db2.gz XETHGUMYBJUTHB-SBFWRKJZSA-N 0 1 465.506 3.451 50 5 JGBAMN C[C@@H]1CN(C2CCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])CC2)C[C@@H](C)O1 ZINC000040135266 569817220 /nfs/dbraw/zinc/81/72/20/569817220.db2.gz GEFYJLFVKMOMOI-RTBURBONSA-N 0 1 480.631 3.238 50 5 JGBAMN Cc1cc(C)c(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)c(C)c1 ZINC000102780422 569823761 /nfs/dbraw/zinc/82/37/61/569823761.db2.gz BSIRZOYRQMMDEZ-HXKPRTCISA-N 0 1 492.532 3.328 50 5 JGBAMN Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000105446739 569852999 /nfs/dbraw/zinc/85/29/99/569852999.db2.gz BZTYMHMXZSWART-FUHWJXTLSA-N 0 1 471.267 3.276 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@H+]21 ZINC000138100690 569865709 /nfs/dbraw/zinc/86/57/09/569865709.db2.gz BHHKDNBRFKGAJY-YDLHNXBPSA-N 0 1 480.908 3.296 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000138100690 569865710 /nfs/dbraw/zinc/86/57/10/569865710.db2.gz BHHKDNBRFKGAJY-YDLHNXBPSA-N 0 1 480.908 3.296 50 5 JGBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1cccc(Cl)c1 ZINC000229904025 570042135 /nfs/dbraw/zinc/04/21/35/570042135.db2.gz PDOWDAVQWWOSJZ-AVRDEDQJSA-N 0 1 454.870 3.433 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2[C@@H](C)O1 ZINC000247989872 570072251 /nfs/dbraw/zinc/07/22/51/570072251.db2.gz AALPIVGVOKXZLY-LLHUAEEESA-N 0 1 484.896 3.056 50 5 JGBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248339907 570078028 /nfs/dbraw/zinc/07/80/28/570078028.db2.gz UFBXMWZFKFEGKW-ZEMPLXOASA-N 0 1 480.908 3.296 50 5 JGBAMN CCOC(=O)[C@@H]1[C@H](c2cn(C)c3ccccc23)C([N+](=O)[O-])[C@@H](c2ccc(OC)cc2)N1C(C)=O ZINC000252636128 570090029 /nfs/dbraw/zinc/09/00/29/570090029.db2.gz XETHGUMYBJUTHB-YCAMKHIRSA-N 0 1 465.506 3.451 50 5 JGBAMN CCOC(=O)C1C(COC(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000012599534 195044865 /nfs/dbraw/zinc/04/48/65/195044865.db2.gz OZCZNCQBVSSJTA-JOCHJYFZSA-N 0 1 494.504 3.223 50 5 JGBAMN COc1ccccc1NC(=O)CC1=NC(=O)C(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1 ZINC000012905465 195179635 /nfs/dbraw/zinc/17/96/35/195179635.db2.gz DNXPBOOEEAKXCH-QGZVFWFLSA-N 0 1 456.480 3.310 50 5 JGBAMN COc1ccccc1NC(=O)CC1=NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1 ZINC000012905465 195179638 /nfs/dbraw/zinc/17/96/38/195179638.db2.gz DNXPBOOEEAKXCH-QGZVFWFLSA-N 0 1 456.480 3.310 50 5 JGBAMN O=C1c2cccnc2C(=O)N1Cc1ccc(F)cc1S(=O)(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000020762360 195218529 /nfs/dbraw/zinc/21/85/29/195218529.db2.gz PBVCCFRVHAHYQV-UHFFFAOYSA-N 0 1 490.856 3.379 50 5 JGBAMN COc1ccc(CNC(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)cc1 ZINC000012464977 524062046 /nfs/dbraw/zinc/06/20/46/524062046.db2.gz XNGZKLFTRSTWKP-HXUWFJFHSA-N 0 1 455.854 3.159 50 5 JGBAMN COc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523010 524395401 /nfs/dbraw/zinc/39/54/01/524395401.db2.gz YQQUSDQSKOQZAP-YADHBBJMSA-N 0 1 487.424 3.085 50 5 JGBAMN O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1 ZINC000014729646 527359376 /nfs/dbraw/zinc/35/93/76/527359376.db2.gz QLCJDJBTAVKXAL-UHFFFAOYSA-N 0 1 485.525 3.384 50 5 JGBAMN COc1ccc(NS(=O)(=O)c2cccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)c2)cc1 ZINC000009120238 554912739 /nfs/dbraw/zinc/91/27/39/554912739.db2.gz SMEUEBMJXVCDKH-UHFFFAOYSA-N 0 1 463.493 3.205 50 5 JGBAMN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)NC(=O)c2ccco2)c(C)c1 ZINC000009140005 554934843 /nfs/dbraw/zinc/93/48/43/554934843.db2.gz ACXRMWBJVMJNKK-UHFFFAOYSA-N 0 1 489.535 3.237 50 5 JGBAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000009373115 555134704 /nfs/dbraw/zinc/13/47/04/555134704.db2.gz ITUIQVDWLHHJKR-UHFFFAOYSA-N 0 1 482.522 3.428 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccccc4Cl)C3=O)[C@@H]2[C@H](C)O1 ZINC000009487331 555263384 /nfs/dbraw/zinc/26/33/84/555263384.db2.gz MYYHYCWOZXBTFS-LERLXCPZSA-N 0 1 484.896 3.056 50 5 JGBAMN CCOc1cc(N2CCOCC2)c(OCC)cc1NS(=O)(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000009511942 555301321 /nfs/dbraw/zinc/30/13/21/555301321.db2.gz DMHIBHJZRAYTST-UHFFFAOYSA-N 0 1 481.527 3.038 50 5 JGBAMN Cc1cc(NC(=O)c2ccc([N+](=O)[O-])o2)n(-c2nc3c(cnn3-c3ccc(C)c(C)c3)c(=O)[nH]2)n1 ZINC000017053559 556214140 /nfs/dbraw/zinc/21/41/40/556214140.db2.gz DSONLMXPSYGIPL-UHFFFAOYSA-N 0 1 474.437 3.386 50 5 JGBAMN COc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523007 556287448 /nfs/dbraw/zinc/28/74/48/556287448.db2.gz YQQUSDQSKOQZAP-FGZHOGPDSA-N 0 1 487.424 3.085 50 5 JGBAMN CN1CCN(CCNc2ccc(S(=O)(=O)NC(C)(C)C)cc2[N+](=O)[O-])[C@@H](c2ccccc2)C1 ZINC000031784678 556404404 /nfs/dbraw/zinc/40/44/04/556404404.db2.gz UIIKLLXDSWSCCG-JOCHJYFZSA-N 0 1 475.615 3.072 50 5 JGBAMN CCOc1cc([C@@H]2C(C(=O)Nc3ccccc3OC)=C(C)Nc3ncnn32)cc([N+](=O)[O-])c1O ZINC000035579347 569704956 /nfs/dbraw/zinc/70/49/56/569704956.db2.gz FOSFXGAXRZJFNE-LJQANCHMSA-N 0 1 466.454 3.227 50 5 JGBAMN C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)C[C@H](C)O1 ZINC000035894820 569723247 /nfs/dbraw/zinc/72/32/47/569723247.db2.gz JZMVUESFEMBUCL-IUPPTMKVSA-N 0 1 482.556 3.233 50 5 JGBAMN Cc1cc(C)c(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)c(C)c1 ZINC000102780427 569823665 /nfs/dbraw/zinc/82/36/65/569823665.db2.gz BSIRZOYRQMMDEZ-ZGVCLYJRSA-N 0 1 492.532 3.328 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248328246 570077598 /nfs/dbraw/zinc/07/75/98/570077598.db2.gz BHHKDNBRFKGAJY-LYXWCMDISA-N 0 1 480.908 3.296 50 5 JGBAMN COc1ccccc1NC(=O)CC1=NC(=O)C(CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1 ZINC000012905469 195179544 /nfs/dbraw/zinc/17/95/44/195179544.db2.gz DNXPBOOEEAKXCH-KRWDZBQOSA-N 0 1 456.480 3.310 50 5 JGBAMN COc1ccccc1NC(=O)CC1=NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2[N+](=O)[O-])S1 ZINC000012905469 195179545 /nfs/dbraw/zinc/17/95/45/195179545.db2.gz DNXPBOOEEAKXCH-KRWDZBQOSA-N 0 1 456.480 3.310 50 5 JGBAMN CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC ZINC000013543441 517553654 /nfs/dbraw/zinc/55/36/54/517553654.db2.gz DVZARZBAWHITHR-GOSISDBHSA-O 0 1 454.521 3.442 50 5 in-vitro JGBAMN C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000014943768 523930834 /nfs/dbraw/zinc/93/08/34/523930834.db2.gz COZVZLVOMBYYJR-AVRDEDQJSA-N 0 1 469.885 3.034 50 5 JGBAMN Cc1cccc(N2CCN(CCCNC(=O)C3CCN(c4ccccc4[N+](=O)[O-])CC3)CC2)c1 ZINC000024813265 524554858 /nfs/dbraw/zinc/55/48/58/524554858.db2.gz OYYZWZJHJPZEFH-UHFFFAOYSA-N 0 1 465.598 3.448 50 5 JGBAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)c1 ZINC000016384216 527393735 /nfs/dbraw/zinc/39/37/35/527393735.db2.gz GYSPTMLJHKZRSQ-UHFFFAOYSA-N 0 1 451.457 3.336 50 5 JGBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@H]2c2ccc(F)cc2)cc1 ZINC000002462847 554223856 /nfs/dbraw/zinc/22/38/56/554223856.db2.gz BHIMLGSBCGNBBO-RTWAWAEBSA-N 0 1 461.405 3.495 50 5 JGBAMN COCCOC(=O)C1C(C)=NC(=O)N[C@@H]1c1cn(-c2ccccc2)nc1-c1cccc([N+](=O)[O-])c1 ZINC000008742126 554644834 /nfs/dbraw/zinc/64/48/34/554644834.db2.gz NMSRJMKRCWRLNZ-JOCHJYFZSA-N 0 1 477.477 3.265 50 5 JGBAMN Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ccc21 ZINC000009009994 554863509 /nfs/dbraw/zinc/86/35/09/554863509.db2.gz WEXNTOXJTMWJIY-UHFFFAOYSA-N 0 1 485.548 3.494 50 5 JGBAMN O=C1NC(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000009433928 555204356 /nfs/dbraw/zinc/20/43/56/555204356.db2.gz PKJIPIZXNZKINJ-XMSQKQJNSA-N 0 1 454.870 3.433 50 5 JGBAMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2OC(F)F)ccc1N1CCC[C@@H](CO)C1 ZINC000015210078 555884518 /nfs/dbraw/zinc/88/45/18/555884518.db2.gz XYZKWTJYIBFIIW-CYBMUJFWSA-N 0 1 457.455 3.206 50 5 JGBAMN Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000016594868 556145719 /nfs/dbraw/zinc/14/57/19/556145719.db2.gz OMMDUHDCAKSKNM-UHFFFAOYSA-N 0 1 482.518 3.415 50 5 JGBAMN COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894718 569723161 /nfs/dbraw/zinc/72/31/61/569723161.db2.gz JQHCMCDYEWXHEJ-JTHBVZDNSA-N 0 1 472.973 3.264 50 5 JGBAMN Cc1cc(C)cc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)c1 ZINC000102780802 569823764 /nfs/dbraw/zinc/82/37/64/569823764.db2.gz SQORGOSFASGLRC-VLARDLDMSA-N 0 1 478.505 3.019 50 5 JGBAMN Cc1cccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@@H](C)[C@H]43)C2=O)c1C ZINC000102783052 569823819 /nfs/dbraw/zinc/82/38/19/569823819.db2.gz YCCGVXCMFMUAAV-QVIDSDTFSA-N 0 1 478.505 3.019 50 5 JGBAMN COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nc2[nH]ncc2c(=O)n1-c1ccc(Cl)cc1 ZINC000020663357 195197089 /nfs/dbraw/zinc/19/70/89/195197089.db2.gz DCSRSNSIIIQHPR-UHFFFAOYSA-N 0 1 486.897 3.410 50 5 JGBAMN COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccco2)[NH+](C)C)cc1 ZINC000021903127 195328880 /nfs/dbraw/zinc/32/88/80/195328880.db2.gz DIPPCWYGOOXABG-LJQANCHMSA-N 0 1 488.522 3.030 50 5 JGBAMN COc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccco2)[NH+](C)C)cc1 ZINC000021903130 195328967 /nfs/dbraw/zinc/32/89/67/195328967.db2.gz DIPPCWYGOOXABG-IBGZPJMESA-N 0 1 488.522 3.030 50 5 JGBAMN COC(=O)C1=CN(CCc2ccccc2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000016247275 522899423 /nfs/dbraw/zinc/89/94/23/522899423.db2.gz XSWBTGHDSVNGKJ-UHFFFAOYSA-N 0 1 468.462 3.065 50 5 JGBAMN O=C(Nc1ccc(-n2cnnn2)cc1)c1ccc(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000009441984 555213269 /nfs/dbraw/zinc/21/32/69/555213269.db2.gz VHLFTJMMLSWKHW-UHFFFAOYSA-N 0 1 499.896 3.277 50 5 JGBAMN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc(S(=O)(=O)NCc3ccco3)c2)ccc1Cl ZINC000009631567 555460499 /nfs/dbraw/zinc/46/04/99/555460499.db2.gz NNNZXEBJHAXLRR-UHFFFAOYSA-N 0 1 471.900 3.121 50 5 JGBAMN O=C(NC1CCCC1)[C@@H](c1cc2c(cc1[N+](=O)[O-])OCO2)N1CCN(C2CCCCC2)CC1 ZINC000020108520 555643389 /nfs/dbraw/zinc/64/33/89/555643389.db2.gz PGHQUIXRYFXUOV-HSZRJFAPSA-N 0 1 458.559 3.374 50 5 JGBAMN C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000061996970 569609674 /nfs/dbraw/zinc/60/96/74/569609674.db2.gz JVEWLFXQCRLVCY-KAVBHCITSA-N 0 1 455.555 3.244 50 5 biogenic JGBAMN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000061992870 569609685 /nfs/dbraw/zinc/60/96/85/569609685.db2.gz JBMNDNNOKRMRPC-YZASHPNZSA-N 0 1 455.555 3.242 50 5 biogenic JGBAMN O=C(NCc1cccnc1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000035870398 569718369 /nfs/dbraw/zinc/71/83/69/569718369.db2.gz OWJGVZALYRKXGJ-ILBGXUMGSA-N 0 1 475.524 3.308 50 5 JGBAMN CCOc1cc(C2C(C(=O)OC)=CN(Cc3ccc(OC)cc3)C=C2C(=O)OC)cc([N+](=O)[O-])c1O ZINC000097922815 569745914 /nfs/dbraw/zinc/74/59/14/569745914.db2.gz NOCHFLZITFAXGP-UHFFFAOYSA-N 0 1 498.488 3.421 50 5 JGBAMN Cc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C[C@H](O)Cc3ccccc3)CC2)n1 ZINC000036340234 569763689 /nfs/dbraw/zinc/76/36/89/569763689.db2.gz PTJPWCRPVSCHOS-XMMPIXPASA-N 0 1 461.566 3.318 50 5 JGBAMN COc1ccc([N+](=O)[O-])cc1-n1c(O)c2c(-c3ccc([N+](=O)[O-])cc3)nn(-c3ccccc3)c2c1O ZINC000100835836 569771950 /nfs/dbraw/zinc/77/19/50/569771950.db2.gz LBLFAHLMBWKSMM-IRLDBZIGSA-N 0 1 487.428 3.294 50 5 JGBAMN CC(=O)N1c2cc(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)c(Br)cc2C[C@@H]1C ZINC000040450623 569828688 /nfs/dbraw/zinc/82/86/88/569828688.db2.gz QSVKLUGIIBPRRM-JTQLQIEISA-N 0 1 454.302 3.456 50 5 JGBAMN O=C(COC(=O)c1cc(Br)c(Br)s1)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000003309847 194276330 /nfs/dbraw/zinc/27/63/30/194276330.db2.gz CFJOILQTDDXDOH-UHFFFAOYSA-N 0 1 492.101 3.295 50 5 JGBAMN Cc1c(NS(=O)(=O)c2cc(F)ccc2CN2C(=O)c3cccnc3C2=O)cccc1[N+](=O)[O-] ZINC000020762370 195218592 /nfs/dbraw/zinc/21/85/92/195218592.db2.gz XEVLYWMGTBUNEQ-UHFFFAOYSA-N 0 1 470.438 3.034 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@@H]43)C2=O)cc1 ZINC000012420780 524395672 /nfs/dbraw/zinc/39/56/72/524395672.db2.gz OYXOJEHXLWFDSD-HYBUGGRVSA-N 0 1 464.478 3.178 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@@H](C)C[C@H]43)C2=O)cc1 ZINC000009123018 524395836 /nfs/dbraw/zinc/39/58/36/524395836.db2.gz VIQRCMMTSGIJPY-WJDFUICOSA-N 0 1 464.478 3.034 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000002197516 554089919 /nfs/dbraw/zinc/08/99/19/554089919.db2.gz MMBCUTPJVMZYSX-DOGKRZLPSA-N 0 1 480.908 3.296 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)[C@@H]2[C@H](C)O1 ZINC000009448624 555221316 /nfs/dbraw/zinc/22/13/16/555221316.db2.gz YUIRQXJSEOGENO-LERLXCPZSA-N 0 1 484.896 3.056 50 5 JGBAMN COc1ccc(CCNC(=O)[C@H](C(=O)c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)cc1OC ZINC000009762480 555487803 /nfs/dbraw/zinc/48/78/03/555487803.db2.gz RRWURKJEYITDLT-QFIPXVFZSA-N 0 1 499.907 3.210 50 5 JGBAMN CCOC(=O)C1C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000019858483 555519276 /nfs/dbraw/zinc/51/92/76/555519276.db2.gz CDEOTIRNCQTTAU-JOCHJYFZSA-N 0 1 499.955 3.242 50 5 JGBAMN CCN1CCN(c2cc(C)c3cc(NC(=O)Cn4nc(C)c([N+](=O)[O-])c4C)ccc3n2)CC1 ZINC000020108677 555643782 /nfs/dbraw/zinc/64/37/82/555643782.db2.gz RQXJZTHIYYVHBC-UHFFFAOYSA-N 0 1 451.531 3.045 50 5 JGBAMN O=C(NCCc1ccccn1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000035870382 569718323 /nfs/dbraw/zinc/71/83/23/569718323.db2.gz KESTWDRSJQXAKU-AZGAKELHSA-N 0 1 489.551 3.351 50 5 JGBAMN COC(=O)C1=CN(Cc2ccc(OC)cc2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000097922813 569746000 /nfs/dbraw/zinc/74/60/00/569746000.db2.gz KBQXAQBYNBPLQA-UHFFFAOYSA-N 0 1 484.461 3.031 50 5 JGBAMN O=C(NCc1cccnc1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000104915541 569846735 /nfs/dbraw/zinc/84/67/35/569846735.db2.gz MBMDZOUGXIXUOP-UKILVPOCSA-N 0 1 457.534 3.169 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@H]43)C2=O)cc1 ZINC000230057773 570044053 /nfs/dbraw/zinc/04/40/53/570044053.db2.gz OYXOJEHXLWFDSD-GBXCKJPGSA-N 0 1 464.478 3.178 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4Cc5ccccc5[C@H]43)C2=O)cc1 ZINC000230060037 570044253 /nfs/dbraw/zinc/04/42/53/570044253.db2.gz TXPZSXRWIJIRNS-NVQXNPDNSA-N 0 1 484.468 3.490 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)[C@H]2[C@H](C)O1 ZINC000248056592 570073208 /nfs/dbraw/zinc/07/32/08/570073208.db2.gz YUIRQXJSEOGENO-NOIAWWCKSA-N 0 1 484.896 3.056 50 5 JGBAMN O=C(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2nc3ccccc3c(=O)n2c1 ZINC000002965644 194184128 /nfs/dbraw/zinc/18/41/28/194184128.db2.gz DHWCQXUXDRHQRR-UHFFFAOYSA-N 0 1 475.980 3.443 50 5 JGBAMN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000020663327 195197134 /nfs/dbraw/zinc/19/71/34/195197134.db2.gz WQEJYBJFHQSSNE-UHFFFAOYSA-N 0 1 456.871 3.401 50 5 JGBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000096297351 130051654 /nfs/dbraw/zinc/05/16/54/130051654.db2.gz AAXSHIZYBXAEFI-BDTNDASRSA-N 0 1 461.430 3.360 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCCCC[C@@H]43)C2=O)cc1 ZINC000012420782 524394706 /nfs/dbraw/zinc/39/47/06/524394706.db2.gz OYXOJEHXLWFDSD-YKSBVNFPSA-N 0 1 464.478 3.178 50 5 JGBAMN COc1ccc(N2C(=O)C(N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)[C@@H]2c2ccc(F)cc2)cc1 ZINC000002462844 524395814 /nfs/dbraw/zinc/39/58/14/524395814.db2.gz BHIMLGSBCGNBBO-SFTDATJTSA-N 0 1 461.405 3.495 50 5 JGBAMN CN(Cc1ccccc1)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002865403 554391221 /nfs/dbraw/zinc/39/12/21/554391221.db2.gz HQAUJQIPFQEOCE-UHFFFAOYSA-N 0 1 461.521 3.216 50 5 JGBAMN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000002866456 554392041 /nfs/dbraw/zinc/39/20/41/554392041.db2.gz KWIUNNHEVPDIST-UHFFFAOYSA-N 0 1 463.493 3.205 50 5 JGBAMN COc1ccc([C@@H](CNC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)N2CCCC2)cc1 ZINC000009119771 554911367 /nfs/dbraw/zinc/91/13/67/554911367.db2.gz JFQBYUFZZKZIAN-HXUWFJFHSA-N 0 1 482.566 3.450 50 5 JGBAMN C[N@H+]1CCCN(c2ccc(S(=O)(=O)[N-]c3ccccc3OC(F)F)cc2[N+](=O)[O-])CC1 ZINC000015210401 555884498 /nfs/dbraw/zinc/88/44/98/555884498.db2.gz POJCVOYTTJWLQG-UHFFFAOYSA-N 0 1 456.471 3.139 50 5 JGBAMN O=C(c1ccco1)N1CCN(c2ccc([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)c2)CC1 ZINC000057223026 569594999 /nfs/dbraw/zinc/59/49/99/569594999.db2.gz OZMPSQYAKAKIKO-UHFFFAOYSA-N 0 1 475.549 3.472 50 5 JGBAMN COCCN1CCN(C(=O)c2ccc(C)nc2C2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1 ZINC000034725919 569652857 /nfs/dbraw/zinc/65/28/57/569652857.db2.gz CXVQLTZUOUDHKS-UHFFFAOYSA-N 0 1 481.597 3.082 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035851550 569716356 /nfs/dbraw/zinc/71/63/56/569716356.db2.gz BHHKDNBRFKGAJY-FVJVTNMWSA-N 0 1 480.908 3.296 50 5 JGBAMN CCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(F)c2)C1=O ZINC000096422934 569740411 /nfs/dbraw/zinc/74/04/11/569740411.db2.gz LFKUZNVMTSJFCO-ODLFYWEKSA-N 0 1 451.414 3.281 50 5 JGBAMN CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000036311717 569759589 /nfs/dbraw/zinc/75/95/89/569759589.db2.gz UZDODSAFDFBGJD-WMZHIEFXSA-N 0 1 483.912 3.425 50 5 JGBAMN COc1cc([C@@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1O ZINC000102742092 569819346 /nfs/dbraw/zinc/81/93/46/569819346.db2.gz AAXSHIZYBXAEFI-YPAWHYETSA-N 0 1 461.430 3.360 50 5 JGBAMN C[C@@H](c1ccccc1)[NH+]1CCN(C(=O)COc2cc(NCCCC(=O)[O-])ccc2[N+](=O)[O-])CC1 ZINC000012782793 195125522 /nfs/dbraw/zinc/12/55/22/195125522.db2.gz PPHALMXDCBDFKP-SFHVURJKSA-N 0 1 470.526 3.156 50 5 JGBAMN COc1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000016217165 524691236 /nfs/dbraw/zinc/69/12/36/524691236.db2.gz JGCDEFVTNWISSJ-UHFFFAOYSA-N 0 1 463.493 3.205 50 5 JGBAMN COc1ccc([C@H](CNC(=O)c2ccc(Sc3nncn3C)c([N+](=O)[O-])c2)N2CCCC2)cc1 ZINC000009119770 554911382 /nfs/dbraw/zinc/91/13/82/554911382.db2.gz JFQBYUFZZKZIAN-FQEVSTJZSA-N 0 1 482.566 3.450 50 5 JGBAMN CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)CNCc2cccnc2)cc1 ZINC000020154994 555674637 /nfs/dbraw/zinc/67/46/37/555674637.db2.gz HXXVXQHFAMPDPI-UHFFFAOYSA-N 0 1 477.477 3.147 50 5 JGBAMN CC(C)[C@@H](CNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-])N1CCN(C)CC1 ZINC000012565113 556061797 /nfs/dbraw/zinc/06/17/97/556061797.db2.gz NCQBFDWPUNRQIQ-MTNXOHHFSA-N 0 1 481.663 3.136 50 5 JGBAMN Cc1ccc(O)c(-c2[nH]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(CCCN2CCOCC2)C3=O)c1 ZINC000027795494 556308173 /nfs/dbraw/zinc/30/81/73/556308173.db2.gz UNSRJQGUBWINIA-XMMPIXPASA-N 0 1 477.521 3.266 50 5 JGBAMN COC(=O)C1=CN(c2cccc(C)c2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000035877219 563121004 /nfs/dbraw/zinc/12/10/04/563121004.db2.gz LXDKZDGRULJAKZ-UHFFFAOYSA-N 0 1 454.435 3.335 50 5 JGBAMN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(F)cc3)C[C@H]12 ZINC000035870381 569718362 /nfs/dbraw/zinc/71/83/62/569718362.db2.gz KESTWDRSJQXAKU-AOYPEHQESA-N 0 1 489.551 3.351 50 5 JGBAMN C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@H]23)C[C@@H](C)O1 ZINC000035894824 569723263 /nfs/dbraw/zinc/72/32/63/569723263.db2.gz JZMVUESFEMBUCL-IIZSORRHSA-N 0 1 482.556 3.233 50 5 JGBAMN Cc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4C[C@H](C)O[C@H](C)[C@H]43)C2=O)c(C)c1 ZINC000102782713 569823901 /nfs/dbraw/zinc/82/39/01/569823901.db2.gz LCICRFYDKGVTOL-VLARDLDMSA-N 0 1 478.505 3.019 50 5 JGBAMN O=C(C1CC1)N1CCc2cc(Br)c(S(=O)(=O)Nc3cccc([N+](=O)[O-])c3)cc21 ZINC000040450438 569828603 /nfs/dbraw/zinc/82/86/03/569828603.db2.gz ZTBRASNKBOYNCO-UHFFFAOYSA-N 0 1 466.313 3.457 50 5 JGBAMN COc1ccc([N+](=O)[O-])cc1-n1c(O)c2c(-c3ccc([N+](=O)[O-])cc3)nn(-c3ccccc3)c2c1O ZINC000103920133 569839272 /nfs/dbraw/zinc/83/92/72/569839272.db2.gz LBLFAHLMBWKSMM-RBBKRZOGSA-N 0 1 487.428 3.294 50 5 JGBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000248340274 570078110 /nfs/dbraw/zinc/07/81/10/570078110.db2.gz UQMNCONZWQQSDX-GSRZOBFVSA-N 0 1 480.908 3.296 50 5 JGBAMN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccc(F)cc3)cc2)cc1 ZINC000003612901 194340852 /nfs/dbraw/zinc/34/08/52/194340852.db2.gz CQPIFRSPXLOIFF-UHFFFAOYSA-N 0 1 451.457 3.336 50 5 JGBAMN CN(C)CCNS(=O)(=O)c1ccc(N2CCC(c3c[nH]c4ccccc43)CC2)c([N+](=O)[O-])c1 ZINC000014319597 521787842 /nfs/dbraw/zinc/78/78/42/521787842.db2.gz YAQSZPQBUVUVDW-UHFFFAOYSA-N 0 1 471.583 3.300 50 5 JGBAMN Cc1cc(Cl)c(S(=O)(=O)Nc2cccc([N+](=O)[O-])c2)cc1OCC(=O)Nc1nncs1 ZINC000002868273 554393550 /nfs/dbraw/zinc/39/35/50/554393550.db2.gz JXGMTJGNEZCVNQ-UHFFFAOYSA-N 0 1 483.915 3.226 50 5 JGBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016000464 556105012 /nfs/dbraw/zinc/10/50/12/556105012.db2.gz UQMNCONZWQQSDX-UAKAABGRSA-N 0 1 480.908 3.296 50 5 JGBAMN COc1ccc(N2C(=O)C(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)[C@@H]2c2ccc3c(c2)OCO3)cc1 ZINC000027523009 556287396 /nfs/dbraw/zinc/28/73/96/556287396.db2.gz YQQUSDQSKOQZAP-VXKWHMMOSA-N 0 1 487.424 3.085 50 5 JGBAMN CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)CC1 ZINC000008691239 562954060 /nfs/dbraw/zinc/95/40/60/562954060.db2.gz JUVBGVYPSNAXQA-UHFFFAOYSA-N 0 1 476.562 3.224 50 5 JGBAMN O=C(NCc1nnc(-c2ccccc2)[nH]1)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000065562957 569675971 /nfs/dbraw/zinc/67/59/71/569675971.db2.gz NXXNZMRAJYNTIN-UHFFFAOYSA-N 0 1 478.490 3.111 50 5 JGBAMN C[C@@H]1CN(C2CCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000040135264 569817217 /nfs/dbraw/zinc/81/72/17/569817217.db2.gz GEFYJLFVKMOMOI-KDURUIRLSA-N 0 1 480.631 3.238 50 5 JGBAMN C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(F)cc4)C[C@@H]23)C[C@@H](C)O1 ZINC000169681876 569870897 /nfs/dbraw/zinc/87/08/97/569870897.db2.gz JZMVUESFEMBUCL-MEROFXMNSA-N 0 1 482.556 3.233 50 5 JGBAMN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169681921 569870985 /nfs/dbraw/zinc/87/09/85/569870985.db2.gz JQHCMCDYEWXHEJ-GGAORHGYSA-N 0 1 472.973 3.264 50 5 JGBAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)[C@H](C)Oc3ccccc3[N+](=O)[O-])cc2)n1 ZINC000004647268 194393043 /nfs/dbraw/zinc/39/30/43/194393043.db2.gz OVSCYRWQZNESIX-HNNXBMFYSA-N 0 1 471.495 3.208 50 5 JGBAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000006023875 194410436 /nfs/dbraw/zinc/41/04/36/194410436.db2.gz KDWMDDCYEJWDLE-IZZDOVSWSA-N 0 1 453.480 3.454 50 5 JGBAMN C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](CN4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3[C@@H]3O[C@]312 ZINC000059409691 195399017 /nfs/dbraw/zinc/39/90/17/195399017.db2.gz JBMNDNNOKRMRPC-XHWGUPKXSA-N 0 1 455.555 3.242 50 5 biogenic JGBAMN COC(=O)C1=CN(Cc2ccc(F)cc2)C=C(C(=O)OC)C1c1cc(OC)c(O)c([N+](=O)[O-])c1 ZINC000016293408 522899144 /nfs/dbraw/zinc/89/91/44/522899144.db2.gz LZPYJRBZJXUTNS-UHFFFAOYSA-N 0 1 472.425 3.161 50 5 JGBAMN COc1ccc(N2C(=O)NC(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CC[C@H](C)C[C@H]43)C2=O)cc1 ZINC000009123019 524394993 /nfs/dbraw/zinc/39/49/93/524394993.db2.gz VIQRCMMTSGIJPY-OSZRXVRWSA-N 0 1 464.478 3.034 50 5 JGBAMN Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4ccccc4O)CC3)cc2)cc1[N+](=O)[O-] ZINC000012520849 525597798 /nfs/dbraw/zinc/59/77/98/525597798.db2.gz PHSGTFXKLGUYHD-UHFFFAOYSA-N 0 1 496.545 3.372 50 5 JGBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000009433929 555204421 /nfs/dbraw/zinc/20/44/21/555204421.db2.gz PKJIPIZXNZKINJ-GCJKJVERSA-N 0 1 454.870 3.433 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2[C@H](C)O1 ZINC000009450049 555222732 /nfs/dbraw/zinc/22/27/32/555222732.db2.gz AALPIVGVOKXZLY-LERLXCPZSA-N 0 1 484.896 3.056 50 5 JGBAMN CCOC(=O)C1C(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)=NC(=O)N[C@H]1c1ccc(Cl)cc1 ZINC000019858485 555519154 /nfs/dbraw/zinc/51/91/54/555519154.db2.gz CDEOTIRNCQTTAU-QFIPXVFZSA-N 0 1 499.955 3.242 50 5 JGBAMN CN1CCN(c2ccc(NC(=O)c3ccc(OS(=O)(=O)c4cccc([N+](=O)[O-])c4)cc3)cc2)CC1 ZINC000023133686 556019927 /nfs/dbraw/zinc/01/99/27/556019927.db2.gz GNPJFLBDJVRUPK-UHFFFAOYSA-N 0 1 496.545 3.367 50 5 JGBAMN CC(C)[C@H](CNc1ccc(S(=O)(=O)NC2CCC(C)CC2)cc1[N+](=O)[O-])N1CCN(C)CC1 ZINC000012565111 556061790 /nfs/dbraw/zinc/06/17/90/556061790.db2.gz NCQBFDWPUNRQIQ-XWEVFREBSA-N 0 1 481.663 3.136 50 5 JGBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016001712 556106789 /nfs/dbraw/zinc/10/67/89/556106789.db2.gz UFBXMWZFKFEGKW-NARGUJOISA-N 0 1 480.908 3.296 50 5 JGBAMN CN1CCN(c2ccccc2NC(=S)NC(=O)c2ccc(N3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000016426189 556138690 /nfs/dbraw/zinc/13/86/90/556138690.db2.gz GARBNUXVSHWJBC-UHFFFAOYSA-N 0 1 482.610 3.464 50 5 JGBAMN CC[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)[C@@H]2C1 ZINC000016956679 556187542 /nfs/dbraw/zinc/18/75/42/556187542.db2.gz UZDODSAFDFBGJD-CVDCTZTESA-N 0 1 483.912 3.425 50 5 JGBAMN CCc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2ccccc2F)C1=O ZINC000096422939 569740452 /nfs/dbraw/zinc/74/04/52/569740452.db2.gz ZUPYBPHTSLBQMW-ODLFYWEKSA-N 0 1 451.414 3.281 50 5 JGBAMN Cc1nc(C)c(Cc2ccc([N+](=O)[O-])cc2)c(N2CCN(C[C@@H](O)Cc3ccccc3)CC2)n1 ZINC000036340235 569763827 /nfs/dbraw/zinc/76/38/27/569763827.db2.gz PTJPWCRPVSCHOS-DEOSSOPVSA-N 0 1 461.566 3.318 50 5 JGBAMN C[C@H]1CN(C2CCN(c3ccc(S(=O)(=O)N4CCCCCC4)cc3[N+](=O)[O-])CC2)C[C@H](C)O1 ZINC000040135265 569817238 /nfs/dbraw/zinc/81/72/38/569817238.db2.gz GEFYJLFVKMOMOI-OALUTQOASA-N 0 1 480.631 3.238 50 5 JGBAMN Cc1[nH]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000105446734 569853030 /nfs/dbraw/zinc/85/30/30/569853030.db2.gz BZTYMHMXZSWART-WMZOPIPTSA-N 0 1 471.267 3.276 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@H]2CCCN21 ZINC000106535137 569854279 /nfs/dbraw/zinc/85/42/79/569854279.db2.gz BHHKDNBRFKGAJY-RAZUEPIFSA-N 0 1 480.908 3.296 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCCN21 ZINC000106535718 569854318 /nfs/dbraw/zinc/85/43/18/569854318.db2.gz MMBCUTPJVMZYSX-SXTNBDNLSA-N 0 1 480.908 3.296 50 5 JGBAMN O=C1NC(=S)N(c2ccccc2)C(=O)[C@@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@H]12 ZINC000247366110 570067938 /nfs/dbraw/zinc/06/79/38/570067938.db2.gz FZCCZLXWUCTEQF-WMZHIEFXSA-N 0 1 450.520 3.334 50 5 JGBAMN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(=O)O[C@H]1C2 ZINC000253487403 570099731 /nfs/dbraw/zinc/09/97/31/570099731.db2.gz JVEWLFXQCRLVCY-QDBPOVDSSA-N 0 1 455.555 3.244 50 5 JGBAMN CC(C)n1c(CN2CCN(C)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677944 195202679 /nfs/dbraw/zinc/20/26/79/195202679.db2.gz RGMUZGURGPLPRD-UHFFFAOYSA-N 0 1 466.542 3.290 50 5 JGBAMN CCn1c(CN2CCN(CC)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677908 195202794 /nfs/dbraw/zinc/20/27/94/195202794.db2.gz FFCJSALXUZCCNI-UHFFFAOYSA-N 0 1 466.542 3.119 50 5 JGBAMN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(=O)O[C@@H]1C2 ZINC000059410292 195399032 /nfs/dbraw/zinc/39/90/32/195399032.db2.gz JVEWLFXQCRLVCY-NMVSFQQOSA-N 0 1 455.555 3.244 50 5 biogenic JGBAMN COc1ccc(NC(=O)CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000012521328 524488762 /nfs/dbraw/zinc/48/87/62/524488762.db2.gz BTNZHEQZUOAJJD-UHFFFAOYSA-N 0 1 498.517 3.115 50 5 JGBAMN Cn1c(CCN2CCN(c3ccccn3)CC2)nc2cc(NC(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000009013712 554865007 /nfs/dbraw/zinc/86/50/07/554865007.db2.gz NXTGPKFWJUUCSG-UHFFFAOYSA-N 0 1 485.548 3.494 50 5 JGBAMN CN1CCN(Cc2nc3ccccc3c(=O)n2Cc2nc(-c3cccc([N+](=O)[O-])c3)cs2)CC1 ZINC000009661858 555366307 /nfs/dbraw/zinc/36/63/07/555366307.db2.gz QYDBAFXFVZIVGN-UHFFFAOYSA-N 0 1 476.562 3.224 50 5 JGBAMN O=C(NCc1ccc2c(c1)OCO2)c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009584806 555393982 /nfs/dbraw/zinc/39/39/82/555393982.db2.gz GAGOVMHHSPAWHR-UHFFFAOYSA-N 0 1 455.448 3.054 50 5 JGBAMN CCOc1ccc(-c2ccc(NS(=O)(=O)c3cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c3)cc2)nn1 ZINC000009715030 555446165 /nfs/dbraw/zinc/44/61/65/555446165.db2.gz IYXYYKICFALYNS-UHFFFAOYSA-N 0 1 459.440 3.468 50 5 JGBAMN COc1ccc(CCNC(=O)[C@@H](C(=O)c2cccc([N+](=O)[O-])c2)n2cc(Cl)ccc2=O)cc1OC ZINC000009762478 555487725 /nfs/dbraw/zinc/48/77/25/555487725.db2.gz RRWURKJEYITDLT-JOCHJYFZSA-N 0 1 499.907 3.210 50 5 JGBAMN CCOc1ccc(C(=O)Nc2cc(C(=O)OC)ccc2N2CCN(CC)CC2)cc1[N+](=O)[O-] ZINC000010059888 555611101 /nfs/dbraw/zinc/61/11/01/555611101.db2.gz YQMTYXIKNBXBGS-UHFFFAOYSA-N 0 1 456.499 3.174 50 5 JGBAMN O=C(CNCc1ccc(F)cc1)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020155136 555675289 /nfs/dbraw/zinc/67/52/89/555675289.db2.gz KZVIFNGUELUJFJ-UHFFFAOYSA-N 0 1 480.452 3.486 50 5 JGBAMN O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000017358073 556259705 /nfs/dbraw/zinc/25/97/05/556259705.db2.gz XLENXAGFUNGFHR-UHFFFAOYSA-N 0 1 480.546 3.354 50 5 JGBAMN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000061996969 569609643 /nfs/dbraw/zinc/60/96/43/569609643.db2.gz JVEWLFXQCRLVCY-IRXCLELFSA-N 0 1 455.555 3.244 50 5 biogenic JGBAMN COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035894716 569722975 /nfs/dbraw/zinc/72/29/75/569722975.db2.gz JQHCMCDYEWXHEJ-FYYLOGMGSA-N 0 1 472.973 3.264 50 5 JGBAMN O=C(NCCc1ccccn1)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)C[C@H]12 ZINC000104916083 569846939 /nfs/dbraw/zinc/84/69/39/569846939.db2.gz MXLZVDKXBUZEPS-AOYPEHQESA-N 0 1 471.561 3.212 50 5 JGBAMN O=C(NC[C@@H]1CCCO1)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000104920650 569847348 /nfs/dbraw/zinc/84/73/48/569847348.db2.gz MCLJBJWUAIGTRW-WPFOTENUSA-N 0 1 484.984 3.407 50 5 JGBAMN CCOC(=O)[C@@H]1[C@H](c2cn(C)c3ccccc23)C([N+](=O)[O-])[C@H](c2ccc(OC)cc2)N1C(C)=O ZINC000252636127 570089985 /nfs/dbraw/zinc/08/99/85/570089985.db2.gz XETHGUMYBJUTHB-QPXUXIHVSA-N 0 1 465.506 3.451 50 5 JGBAMN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](CN3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C(=O)O[C@H]1C2 ZINC000253487401 570099689 /nfs/dbraw/zinc/09/96/89/570099689.db2.gz JVEWLFXQCRLVCY-NUCMZNAFSA-N 0 1 455.555 3.244 50 5 JGBAMN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 ZINC000020533700 555805273 /nfs/dbraw/zinc/80/52/73/555805273.db2.gz HLHPPVWZWFRSSA-UHFFFAOYSA-N 0 1 473.532 3.143 50 5 JGBAMN Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000016009846 556108700 /nfs/dbraw/zinc/10/87/00/556108700.db2.gz MMBCUTPJVMZYSX-NARGUJOISA-N 0 1 480.908 3.296 50 5 JGBAMN O=C(c1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCN(Cc2ccsc2)CC1 ZINC000025055290 556175780 /nfs/dbraw/zinc/17/57/80/556175780.db2.gz YHPMGPZIOPIQFX-UHFFFAOYSA-N 0 1 486.575 3.415 50 5 JGBAMN Cc1ccc(O)c(-c2[nH]nc3c2[C@H](c2cccc([N+](=O)[O-])c2)N(CCCN2CCOCC2)C3=O)c1 ZINC000027795492 556308238 /nfs/dbraw/zinc/30/82/38/556308238.db2.gz UNSRJQGUBWINIA-DEOSSOPVSA-N 0 1 477.521 3.266 50 5 JGBAMN C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000064062058 569616140 /nfs/dbraw/zinc/61/61/40/569616140.db2.gz JVEWLFXQCRLVCY-AOXIAENHSA-N 0 1 455.555 3.244 50 5 JGBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCCN21 ZINC000035124460 569675192 /nfs/dbraw/zinc/67/51/92/569675192.db2.gz UQMNCONZWQQSDX-FLFXDLLNSA-N 0 1 480.908 3.296 50 5 JGBAMN CCOC[C@H](O)CN1CCN(c2nc(-c3ccccc3)nc(C)c2Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000036340256 569763812 /nfs/dbraw/zinc/76/38/12/569763812.db2.gz KFXSDAWKPVCVRN-XMMPIXPASA-N 0 1 491.592 3.470 50 5 JGBAMN O=[N+]([O-])c1ccc(-c2nn(-c3ccccc3)c3c(O)n(-c4ccc([N+](=O)[O-])cc4)c(O)c23)cc1 ZINC000103587816 569836422 /nfs/dbraw/zinc/83/64/22/569836422.db2.gz IXBAPRHXVWSYRR-TZIWHRDSSA-N 0 1 457.402 3.286 50 5 JGBAMN CC(=O)c1c(O)c2c(C)cc(=O)oc2c2c1OC(=O)C[C@H]2c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000218002549 569882376 /nfs/dbraw/zinc/88/23/76/569882376.db2.gz PBGARJUYIJOFFN-NSHDSACASA-N 0 1 453.359 3.088 50 5 JGBAMN O=C1NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C(=O)N1c1ccc(Cl)cc1 ZINC000229901453 570041929 /nfs/dbraw/zinc/04/19/29/570041929.db2.gz PKJIPIZXNZKINJ-AVRDEDQJSA-N 0 1 454.870 3.433 50 5 JGBAMN O=C1NC(=S)N(c2ccccc2)C(=O)[C@]12Cc1cc([N+](=O)[O-])ccc1N1CCCCC[C@H]12 ZINC000230046899 570044037 /nfs/dbraw/zinc/04/40/37/570044037.db2.gz FZCCZLXWUCTEQF-CVDCTZTESA-N 0 1 450.520 3.334 50 5 JGBAMN C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2[C@H](C)O1 ZINC000247989873 570072306 /nfs/dbraw/zinc/07/23/06/570072306.db2.gz AALPIVGVOKXZLY-NOIAWWCKSA-N 0 1 484.896 3.056 50 5 JGBAMN Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCCN21 ZINC000248339903 570078056 /nfs/dbraw/zinc/07/80/56/570078056.db2.gz UFBXMWZFKFEGKW-OETAKHSWSA-N 0 1 480.908 3.296 50 5 JGBAMN