smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NS(=O)(=O)c2ccc(N3CC[NH+](CC(C)(C)O)CC3)c([N+](=O)[O-])c2)c(C)c1 ZINC000058328546 195377902 /nfs/dbraw/zinc/37/79/02/195377902.db2.gz LSEIPZMFKCQVKK-UHFFFAOYSA-N 1 0 462.572 2.905 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002454498 554221762 /nfs/dbraw/zinc/22/17/62/554221762.db2.gz QOZZZKKZISDQMQ-UJAPCULTSA-N 1 0 460.490 2.951 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000009361273 555124000 /nfs/dbraw/zinc/12/40/00/555124000.db2.gz STZFWFBWYIPTPF-HSGJQSDISA-N 1 0 460.490 2.749 50 5 JFBARO CC(C)NS(=O)(=O)c1ccc(NCCN2CC[NH+](Cc3ccccc3)CC2)c([N+](=O)[O-])c1 ZINC000012553914 556037940 /nfs/dbraw/zinc/03/79/40/556037940.db2.gz ARSJEIHHZIKNGN-UHFFFAOYSA-N 1 0 461.588 2.511 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001131 556105979 /nfs/dbraw/zinc/10/59/79/556105979.db2.gz HDZMGJGHYPKOTD-XVIHEJCXSA-N 1 0 460.490 2.951 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccccc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000016010217 556109843 /nfs/dbraw/zinc/10/98/43/556109843.db2.gz XJYXYMPDDXSKRB-HGXGVQFASA-N 1 0 498.495 2.771 50 5 JFBARO CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286322 569683848 /nfs/dbraw/zinc/68/38/48/569683848.db2.gz VAOLSXUJCLIPIL-QFIPXVFZSA-N 1 0 471.558 2.716 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843317 569714434 /nfs/dbraw/zinc/71/44/34/569714434.db2.gz IDCKTJUEMAKNMI-NRGSMNHXSA-N 1 0 460.490 2.951 50 5 JFBARO COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894799 569723222 /nfs/dbraw/zinc/72/32/22/569723222.db2.gz MHKZCVZPRMMEFO-FYYLOGMGSA-N 1 0 456.518 2.750 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000096953069 569744022 /nfs/dbraw/zinc/74/40/22/569744022.db2.gz JCGUMOXBJODQDW-PBQROFAYSA-N 1 0 460.490 2.951 50 5 JFBARO CCN1CC[NH+](C[C@H](C)CNc2ccc(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1 ZINC000040149307 569818803 /nfs/dbraw/zinc/81/88/03/569818803.db2.gz WOWCAAZOLJJVEG-SLFFLAALSA-N 1 0 481.663 2.947 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000104022454 569839971 /nfs/dbraw/zinc/83/99/71/569839971.db2.gz HDZMGJGHYPKOTD-NRGSMNHXSA-N 1 0 460.490 2.951 50 5 JFBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)[C@@H]2C1 ZINC000104919770 569847218 /nfs/dbraw/zinc/84/72/18/569847218.db2.gz MWEKWZOPTHWTSM-GGAORHGYSA-N 1 0 469.973 2.890 50 5 JFBARO O=C1Nc2ccccc2[C@@]12[C@@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000049717461 569850142 /nfs/dbraw/zinc/85/01/42/569850142.db2.gz FAUSJBUQIDAASR-KANGHSEISA-N 1 0 452.854 2.679 50 5 JFBARO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000106014464 569853653 /nfs/dbraw/zinc/85/36/53/569853653.db2.gz OUHKGQMISZFWAN-PGTSUSQTSA-N 1 0 498.495 2.777 50 5 JFBARO O=C1Nc2ccc(F)cc2[C@@]12[C@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000138101201 569865651 /nfs/dbraw/zinc/86/56/51/569865651.db2.gz NUVIJMBHELZTOQ-VXCZRNDOSA-N 1 0 470.844 2.819 50 5 JFBARO COCCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681833 569870794 /nfs/dbraw/zinc/87/07/94/569870794.db2.gz MHKZCVZPRMMEFO-GGAORHGYSA-N 1 0 456.518 2.750 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]12 ZINC000245246821 570059266 /nfs/dbraw/zinc/05/92/66/570059266.db2.gz PABJJFGGOMAVAZ-CVFMPKEZSA-N 1 0 466.519 2.581 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000245325935 570064488 /nfs/dbraw/zinc/06/44/88/570064488.db2.gz HZDWVKGWUBXHGJ-GBWYYYKWSA-N 1 0 460.490 2.897 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O ZINC000248337921 570077872 /nfs/dbraw/zinc/07/78/72/570077872.db2.gz QPMCFPFDNOSRMU-BPJRARJCSA-N 1 0 476.489 2.651 50 5 JFBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)CC1 ZINC000009908019 195018923 /nfs/dbraw/zinc/01/89/23/195018923.db2.gz KMMCQMZYUGONCS-UHFFFAOYSA-N 1 0 497.552 2.612 50 5 JFBARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@@]21O ZINC000059410374 195399025 /nfs/dbraw/zinc/39/90/25/195399025.db2.gz AIXNJADSSZEICA-MWRVFVKCSA-N 1 0 487.597 2.995 50 5 biogenic JFBARO O=C(NCC[NH+]1CCCCC1)[C@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036255068 526308086 /nfs/dbraw/zinc/30/80/86/526308086.db2.gz ONSWUHWTLZEEDG-QHCPKHFHSA-N 1 0 471.602 2.514 50 5 JFBARO CC(C)N1C(=O)CC2(CC[N+](C)(CCOC(=O)C(O)(c3ccccc3)c3ccccc3)CC2)C1=O ZINC000000702167 553761045 /nfs/dbraw/zinc/76/10/45/553761045.db2.gz PJNZUHUYZZMJHA-UHFFFAOYSA-N 1 0 479.597 2.860 50 5 JFBARO CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]21 ZINC000009332042 555101397 /nfs/dbraw/zinc/10/13/97/555101397.db2.gz LFTROCONTVASFP-MSQSPTIYSA-N 1 0 454.870 2.829 50 5 JFBARO CN1CCN(S(=O)(=O)c2ccc(NC[C@H](c3ccco3)[NH+]3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000009461976 555230369 /nfs/dbraw/zinc/23/03/69/555230369.db2.gz BESSQTYYLJPBFJ-OAQYLSRUSA-N 1 0 477.587 2.763 50 5 JFBARO O=C1Nc2ccccc2[C@@]12[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000013750687 555609326 /nfs/dbraw/zinc/60/93/26/555609326.db2.gz KFEVPYJQFFLOEZ-YDGKCNFYSA-N 1 0 452.854 2.679 50 5 JFBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]C[C@@H]2CCCO2)c(OC)c1 ZINC000020155076 555675080 /nfs/dbraw/zinc/67/50/80/555675080.db2.gz RDQOZVSYVVREHV-INIZCTEOSA-N 1 0 458.471 2.571 50 5 JFBARO CC(C)[C@@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCCCCC1 ZINC000012562464 556056589 /nfs/dbraw/zinc/05/65/89/556056589.db2.gz GPDJBHZKDPOXBN-OAQYLSRUSA-N 1 0 454.593 2.928 50 5 JFBARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015989940 556102264 /nfs/dbraw/zinc/10/22/64/556102264.db2.gz STZFWFBWYIPTPF-UGCAPWQASA-N 1 0 460.490 2.749 50 5 JFBARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015999143 556104170 /nfs/dbraw/zinc/10/41/70/556104170.db2.gz JXRUVWHDCWOPEW-BINBFKAUSA-N 1 0 460.490 2.749 50 5 JFBARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010166 556109415 /nfs/dbraw/zinc/10/94/15/556109415.db2.gz XKDZDNYNWNYBJG-FKRWJQPVSA-N 1 0 490.516 2.905 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010121 556109454 /nfs/dbraw/zinc/10/94/54/556109454.db2.gz WONQTOWVPWJVQJ-BPJRARJCSA-N 1 0 460.490 2.951 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012474 556111295 /nfs/dbraw/zinc/11/12/95/556111295.db2.gz GABKCMHSHTWCJJ-UGCAPWQASA-N 1 0 460.490 2.897 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]21 ZINC000016042101 556121922 /nfs/dbraw/zinc/12/19/22/556121922.db2.gz JBEVVQKBUZUCMO-FAODYONGSA-N 1 0 466.519 2.581 50 5 biogenic JFBARO CCCOc1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1 ZINC000018217952 556312487 /nfs/dbraw/zinc/31/24/87/556312487.db2.gz LLMCYTFTQPANLJ-FQEVSTJZSA-N 1 0 453.499 2.669 50 5 JFBARO C[NH+]1CCN(Cc2ccc(CNc3ccc(S(=O)(=O)N4CCCC4)cc3[N+](=O)[O-])cc2)CC1 ZINC000032932649 556547853 /nfs/dbraw/zinc/54/78/53/556547853.db2.gz BEEPAKWYAJMXRU-UHFFFAOYSA-N 1 0 473.599 2.739 50 5 JFBARO COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870336 569718331 /nfs/dbraw/zinc/71/83/31/569718331.db2.gz ZDTVPEAYCYPOHA-RBBKRZOGSA-N 1 0 458.946 2.874 50 5 JFBARO NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(N3C(=O)[C@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000100091103 569752746 /nfs/dbraw/zinc/75/27/46/569752746.db2.gz FTADEMCEJYDVGA-OALUTQOASA-N 1 0 483.569 2.585 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]12 ZINC000105796261 569853473 /nfs/dbraw/zinc/85/34/73/569853473.db2.gz QBUOBADNLLMEEU-LONFEIEESA-N 1 0 466.519 2.581 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138075462 569865648 /nfs/dbraw/zinc/86/56/48/569865648.db2.gz QOZZZKKZISDQMQ-LOJFUVEFSA-N 1 0 460.490 2.951 50 5 JFBARO C[NH+](C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12 ZINC000169677218 569868549 /nfs/dbraw/zinc/86/85/49/569868549.db2.gz JALSMNUWMPCECJ-UNMCSNQZSA-N 1 0 457.962 2.794 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245327380 570065167 /nfs/dbraw/zinc/06/51/67/570065167.db2.gz PGDFJUILCHRCGT-ZBAMRAGRSA-N 1 0 496.907 2.996 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3CCC[C@H]23)C1O ZINC000245329035 570066085 /nfs/dbraw/zinc/06/60/85/570066085.db2.gz XAGOVIIYDMIJNK-BTHPGYMESA-N 1 0 453.426 2.578 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4cccc5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248337198 570077866 /nfs/dbraw/zinc/07/78/66/570077866.db2.gz PNDPJSJGPBXDLY-BQVUBFBJSA-N 1 0 476.489 2.651 50 5 JFBARO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCC2([NH+](C)C)CCCCC2)CC1 ZINC000015387641 555901907 /nfs/dbraw/zinc/90/19/07/555901907.db2.gz BZSKJESNILQPCN-UHFFFAOYSA-N 1 0 466.604 2.685 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3ccc(C)cc32)c(C)cc1[N+](=O)[O-] ZINC000015996096 556102796 /nfs/dbraw/zinc/10/27/96/556102796.db2.gz JKVBXPAQIQGZPG-KAMWDBRHSA-N 1 0 476.489 2.651 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015999214 556104281 /nfs/dbraw/zinc/10/42/81/556104281.db2.gz JDYKBEHBYKZQFT-PBQROFAYSA-N 1 0 460.490 2.951 50 5 JFBARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016011706 556110588 /nfs/dbraw/zinc/11/05/88/556110588.db2.gz ASKKDZSGXQSJSE-UGCAPWQASA-N 1 0 460.490 2.749 50 5 JFBARO CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]21 ZINC000016012559 556111285 /nfs/dbraw/zinc/11/12/85/556111285.db2.gz LFTROCONTVASFP-ORGXJRBJSA-N 1 0 454.870 2.829 50 5 JFBARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016013118 556112095 /nfs/dbraw/zinc/11/20/95/556112095.db2.gz ONDUZDKAUDVKMM-BINBFKAUSA-N 1 0 460.490 2.749 50 5 JFBARO C[C@H](Nc1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000032888360 556522904 /nfs/dbraw/zinc/52/29/04/556522904.db2.gz CJNSEEDKRSATJW-AWEZNQCLSA-N 1 0 450.517 2.727 50 5 JFBARO CCN(CC)S(=O)(=O)c1ccc(NCc2ccc(CN3CC[NH+](C)CC3)cc2)c([N+](=O)[O-])c1 ZINC000032932650 556547916 /nfs/dbraw/zinc/54/79/16/556547916.db2.gz JSAOGYNCVQHLBR-UHFFFAOYSA-N 1 0 475.615 2.985 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2ccc(C)c3C)c(C)cc1[N+](=O)[O-] ZINC000057093116 569594379 /nfs/dbraw/zinc/59/43/79/569594379.db2.gz QVZAKHWBXOTNEC-FKRWJQPVSA-N 1 0 490.516 2.960 50 5 JFBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)[C@@H]2C1 ZINC000035894577 569723044 /nfs/dbraw/zinc/72/30/44/569723044.db2.gz MWEKWZOPTHWTSM-GMAHTHKFSA-N 1 0 469.973 2.890 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000103507530 569835449 /nfs/dbraw/zinc/83/54/49/569835449.db2.gz JXRUVWHDCWOPEW-ZHBILRMLSA-N 1 0 460.490 2.749 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000104042044 569840001 /nfs/dbraw/zinc/84/00/01/569840001.db2.gz IDCKTJUEMAKNMI-OAWZGRKZSA-N 1 0 460.490 2.951 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000136059661 569864542 /nfs/dbraw/zinc/86/45/42/569864542.db2.gz STZFWFBWYIPTPF-PDFGSZSQSA-N 1 0 460.490 2.749 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]21 ZINC000227025458 570039762 /nfs/dbraw/zinc/03/97/62/570039762.db2.gz QBUOBADNLLMEEU-RJZVVRIISA-N 1 0 466.519 2.581 50 5 JFBARO O=C1Nc2ccccc2[C@@]12[C@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000247300899 570067897 /nfs/dbraw/zinc/06/78/97/570067897.db2.gz FAUSJBUQIDAASR-VXCZRNDOSA-N 1 0 452.854 2.679 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000248332419 570077765 /nfs/dbraw/zinc/07/77/65/570077765.db2.gz IRQJPZFFSINUDE-UOMSLYCOSA-N 1 0 476.489 2.651 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248338856 570078069 /nfs/dbraw/zinc/07/80/69/570078069.db2.gz SAEDGDGIBNELAE-LWIATZKVSA-N 1 0 460.490 2.951 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2C ZINC000001315934 194083865 /nfs/dbraw/zinc/08/38/65/194083865.db2.gz IRQJPZFFSINUDE-KHTISZTLSA-N 1 0 476.489 2.651 50 5 JFBARO NC(=O)C1([NH+]2CCCCC2)CCN(c2ccc(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)cc2[N+](=O)[O-])CC1 ZINC000020738707 195213988 /nfs/dbraw/zinc/21/39/88/195213988.db2.gz FTADEMCEJYDVGA-KDURUIRLSA-N 1 0 483.569 2.585 50 5 JFBARO CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C1=O ZINC000012411106 521700459 /nfs/dbraw/zinc/70/04/59/521700459.db2.gz GMYYKMJKKIUFBV-ATIYNZHBSA-N 1 0 491.548 2.659 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016011820 556110637 /nfs/dbraw/zinc/11/06/37/556110637.db2.gz JCGUMOXBJODQDW-OZAHESQGSA-N 1 0 460.490 2.951 50 5 JFBARO O=C1Nc2ccccc2[C@]12[C@@H]1C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000016033695 556117741 /nfs/dbraw/zinc/11/77/41/556117741.db2.gz FAUSJBUQIDAASR-PBWVOLNLSA-N 1 0 452.854 2.679 50 5 JFBARO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCC[N@H+]2CCC[C@H](C)C2)CC1 ZINC000032931411 556546374 /nfs/dbraw/zinc/54/63/74/556546374.db2.gz HDGIKBXCWIWDQP-KRWDZBQOSA-N 1 0 466.604 2.542 50 5 JFBARO CN1CCN(S(=O)(=O)c2ccc(NCC3([NH+](C)C)CCCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000035286667 569679452 /nfs/dbraw/zinc/67/94/52/569679452.db2.gz QXZJHYLSJWZPSK-UHFFFAOYSA-N 1 0 453.609 2.597 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000035843992 569714757 /nfs/dbraw/zinc/71/47/57/569714757.db2.gz HDZMGJGHYPKOTD-OAWZGRKZSA-N 1 0 460.490 2.951 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000136625978 569864747 /nfs/dbraw/zinc/86/47/47/569864747.db2.gz ONDUZDKAUDVKMM-HOSCZWGSSA-N 1 0 460.490 2.749 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138116281 569865607 /nfs/dbraw/zinc/86/56/07/569865607.db2.gz ASKKDZSGXQSJSE-PDFGSZSQSA-N 1 0 460.490 2.749 50 5 JFBARO COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@@H]12 ZINC000169681834 569870860 /nfs/dbraw/zinc/87/08/60/569870860.db2.gz MHKZCVZPRMMEFO-GMAHTHKFSA-N 1 0 456.518 2.750 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c3cc(C)cc4Cl)[C@H]2C1=O ZINC000245327379 570065120 /nfs/dbraw/zinc/06/51/20/570065120.db2.gz PGDFJUILCHRCGT-AVDZWTPASA-N 1 0 496.907 2.996 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](CCSC)[NH2+][C@@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248085499 570073703 /nfs/dbraw/zinc/07/37/03/570073703.db2.gz FFBWWZVOBWOVDP-GKIGCEAWSA-N 1 0 496.545 2.590 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000248113625 570074329 /nfs/dbraw/zinc/07/43/29/570074329.db2.gz ONDUZDKAUDVKMM-IBSUQTTCSA-N 1 0 460.490 2.749 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000248122846 570074612 /nfs/dbraw/zinc/07/46/12/570074612.db2.gz STZFWFBWYIPTPF-VWEIPLKFSA-N 1 0 460.490 2.749 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248135480 570075160 /nfs/dbraw/zinc/07/51/60/570075160.db2.gz ZFVZIBJAYAXLND-IZZGNVEXSA-N 1 0 460.490 2.897 50 5 JFBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248331063 570077720 /nfs/dbraw/zinc/07/77/20/570077720.db2.gz GLNWQPJYBYNRKG-GKAYAJSDSA-N 1 0 466.881 2.988 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248338854 570078038 /nfs/dbraw/zinc/07/80/38/570078038.db2.gz SAEDGDGIBNELAE-GBWYYYKWSA-N 1 0 460.490 2.951 50 5 JFBARO C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(N4CCC(C(N)=O)([NH+]5CCCCC5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000253388839 570095507 /nfs/dbraw/zinc/09/55/07/570095507.db2.gz URVWIKSPCFQDHD-HOJAQTOUSA-N 1 0 497.596 2.831 50 5 JFBARO Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000004127362 194380741 /nfs/dbraw/zinc/38/07/41/194380741.db2.gz MGXIPEDNGLURJP-UHFFFAOYSA-N 1 0 466.380 2.975 50 5 JFBARO C[C@H]([NH2+]C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000009703982 194901734 /nfs/dbraw/zinc/90/17/34/194901734.db2.gz NRAIKDIGDCVUEV-YJBOKZPZSA-N 1 0 467.519 2.609 50 5 JFBARO CCCC[N@H+](C)CC1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])CC1 ZINC000048263186 520401670 /nfs/dbraw/zinc/40/16/70/520401670.db2.gz ATMNCTPZUOEERE-UHFFFAOYSA-N 1 0 454.593 2.564 50 5 JFBARO CCCN1C(=O)N(C)C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@@H]32)C1=O ZINC000014944807 521700527 /nfs/dbraw/zinc/70/05/27/521700527.db2.gz GMYYKMJKKIUFBV-GJZUVCINSA-N 1 0 491.548 2.659 50 5 JFBARO O=C1Nc2ccccc2[C@@]12[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000043726248 527092260 /nfs/dbraw/zinc/09/22/60/527092260.db2.gz KFEVPYJQFFLOEZ-KANGHSEISA-N 1 0 452.854 2.679 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009411538 555178681 /nfs/dbraw/zinc/17/86/81/555178681.db2.gz JXJJMGSQELOSHD-WUABMQKPSA-N 1 0 490.516 2.905 50 5 JFBARO CN1CCN(S(=O)(=O)c2ccc(NC[C@@H](c3ccco3)[NH+]3CCCCC3)c([N+](=O)[O-])c2)CC1 ZINC000009461972 555230396 /nfs/dbraw/zinc/23/03/96/555230396.db2.gz BESSQTYYLJPBFJ-NRFANRHFSA-N 1 0 477.587 2.763 50 5 JFBARO C[C@@H]([NH2+]C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000009703983 555429260 /nfs/dbraw/zinc/42/92/60/555429260.db2.gz NRAIKDIGDCVUEV-QAPCUYQASA-N 1 0 467.519 2.609 50 5 JFBARO COc1ccc([C@H](CNC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)[NH+]2CCCCC2)cc1 ZINC000014182775 555724165 /nfs/dbraw/zinc/72/41/65/555724165.db2.gz YFYGSFORLWILDZ-FQEVSTJZSA-N 1 0 454.483 2.855 50 5 JFBARO C[NH+](C)CCNS(=O)(=O)c1ccc(N2CCC(c3nc4ccccc4[nH]3)CC2)c([N+](=O)[O-])c1 ZINC000014307434 555794024 /nfs/dbraw/zinc/79/40/24/555794024.db2.gz XBNBJIYQLJFAPJ-UHFFFAOYSA-N 1 0 472.571 2.695 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015968251 556094521 /nfs/dbraw/zinc/09/45/21/556094521.db2.gz UDGNBLFELYPSCF-BINBFKAUSA-N 1 0 460.490 2.897 50 5 biogenic JFBARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015999289 556104625 /nfs/dbraw/zinc/10/46/25/556104625.db2.gz SAEDGDGIBNELAE-PBQROFAYSA-N 1 0 460.490 2.951 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cc(C)cc2C ZINC000016000306 556104929 /nfs/dbraw/zinc/10/49/29/556104929.db2.gz GKDNGYRMOYIJID-UJAPCULTSA-N 1 0 476.489 2.651 50 5 JFBARO O=[N+]([O-])c1ccc(NCC2CC[NH+](Cc3ccccc3)CC2)c(S(=O)(=O)N2CCOCC2)c1 ZINC000060082143 569608366 /nfs/dbraw/zinc/60/83/66/569608366.db2.gz CKHOEDABNXUHQJ-UHFFFAOYSA-N 1 0 474.583 2.940 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1cc(C)cc2C ZINC000061943427 569609396 /nfs/dbraw/zinc/60/93/96/569609396.db2.gz GKDNGYRMOYIJID-XVIHEJCXSA-N 1 0 476.489 2.651 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843184 569714250 /nfs/dbraw/zinc/71/42/50/569714250.db2.gz JDYKBEHBYKZQFT-MVOHMCPASA-N 1 0 460.490 2.951 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3ccc(C)cc32)c(C)cc1[N+](=O)[O-] ZINC000049691875 569849928 /nfs/dbraw/zinc/84/99/28/569849928.db2.gz JKVBXPAQIQGZPG-DTHKZBPFSA-N 1 0 476.489 2.651 50 5 JFBARO C[NH+](C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@@H]12 ZINC000169677217 569868507 /nfs/dbraw/zinc/86/85/07/569868507.db2.gz JALSMNUWMPCECJ-IRLDBZIGSA-N 1 0 457.962 2.794 50 5 JFBARO O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12)N1CCCC1 ZINC000169677258 569868514 /nfs/dbraw/zinc/86/85/14/569868514.db2.gz MYQNCBFCZLPLOB-VWNXMTODSA-N 1 0 450.539 2.959 50 5 JFBARO O=C1Nc2ccc(Cl)cc2[C@]12[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000229888765 570041782 /nfs/dbraw/zinc/04/17/82/570041782.db2.gz VMJHPBIYEYZNKD-SUWCGCSTSA-N 1 0 452.854 2.679 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000245329058 570066180 /nfs/dbraw/zinc/06/61/80/570066180.db2.gz XJYXYMPDDXSKRB-FVXYUFHJSA-N 1 0 498.495 2.771 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](Cc3ccccc3)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000245329061 570066186 /nfs/dbraw/zinc/06/61/86/570066186.db2.gz XJYXYMPDDXSKRB-HWRXOPEZSA-N 1 0 498.495 2.771 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248088023 570073729 /nfs/dbraw/zinc/07/37/29/570073729.db2.gz GABKCMHSHTWCJJ-AIFLQVKLSA-N 1 0 460.490 2.897 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O ZINC000248337923 570077906 /nfs/dbraw/zinc/07/79/06/570077906.db2.gz QPMCFPFDNOSRMU-LOJFUVEFSA-N 1 0 476.489 2.651 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248338177 570077931 /nfs/dbraw/zinc/07/79/31/570077931.db2.gz QVZAKHWBXOTNEC-ZGTFLMELSA-N 1 0 490.516 2.960 50 5 JFBARO C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CCC(C(N)=O)([NH+]5CCCCC5)CC4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1 ZINC000020739914 195214517 /nfs/dbraw/zinc/21/45/17/195214517.db2.gz URVWIKSPCFQDHD-MISYRCLQSA-N 1 0 497.596 2.831 50 5 JFBARO Cc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001249 556106449 /nfs/dbraw/zinc/10/64/49/556106449.db2.gz PQKBSASVPJIMLH-XQNUDUSMSA-N 1 0 466.881 2.988 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCSC)[NH2+][C@]32C(=O)Nc3ccccc32)c(C)cc1[N+](=O)[O-] ZINC000016012204 556111025 /nfs/dbraw/zinc/11/10/25/556111025.db2.gz FFBWWZVOBWOVDP-ODSAXCBOSA-N 1 0 496.545 2.590 50 5 JFBARO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)NCCC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC000032931410 556546366 /nfs/dbraw/zinc/54/63/66/556546366.db2.gz HDGIKBXCWIWDQP-QGZVFWFLSA-N 1 0 466.604 2.542 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2c1ccc(C)c2C ZINC000061943453 569609409 /nfs/dbraw/zinc/60/94/09/569609409.db2.gz QPMCFPFDNOSRMU-XVIHEJCXSA-N 1 0 476.489 2.651 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000035851888 569716806 /nfs/dbraw/zinc/71/68/06/569716806.db2.gz ASKKDZSGXQSJSE-HSGJQSDISA-N 1 0 460.490 2.749 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035855491 569716913 /nfs/dbraw/zinc/71/69/13/569716913.db2.gz NVRLWMYLXRFBHU-WKVINZIJSA-N 1 0 476.489 2.597 50 5 JFBARO C[NH+](C)CCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12 ZINC000035870288 569718065 /nfs/dbraw/zinc/71/80/65/569718065.db2.gz JALSMNUWMPCECJ-RBBKRZOGSA-N 1 0 457.962 2.794 50 5 JFBARO C[NH+](C)CCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(c3cccc(Cl)c3)C[C@H]12 ZINC000035870287 569718130 /nfs/dbraw/zinc/71/81/30/569718130.db2.gz JALSMNUWMPCECJ-IFMALSPDSA-N 1 0 457.962 2.794 50 5 JFBARO O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@@H]12)N1CCCC1 ZINC000035894872 569723234 /nfs/dbraw/zinc/72/32/34/569723234.db2.gz MYQNCBFCZLPLOB-UPVQGACJSA-N 1 0 450.539 2.959 50 5 JFBARO O=C([C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12)N1CCCC1 ZINC000104919433 569847184 /nfs/dbraw/zinc/84/71/84/569847184.db2.gz MYQNCBFCZLPLOB-LADGPHEKSA-N 1 0 450.539 2.959 50 5 JFBARO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](Cc3ccc(O)cc3)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2C1=O ZINC000106014459 569853677 /nfs/dbraw/zinc/85/36/77/569853677.db2.gz OUHKGQMISZFWAN-WAHZDWKKSA-N 1 0 498.495 2.777 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000245246835 570059274 /nfs/dbraw/zinc/05/92/74/570059274.db2.gz PHUVHVWSULCPLS-KAAUDJBISA-N 1 0 476.489 2.597 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248336086 570077956 /nfs/dbraw/zinc/07/79/56/570077956.db2.gz NXBREAHTFNTVLB-GFTAFNIFSA-N 1 0 460.490 2.951 50 5 JFBARO CC[NH+]1CCN(Cc2nc3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)ccc3n2C)CC1 ZINC000009941715 195029778 /nfs/dbraw/zinc/02/97/78/195029778.db2.gz ZXCLEDWBQJIKPG-UHFFFAOYSA-N 1 0 452.515 2.637 50 5 JFBARO C[C@@H]1CCCN(S(=O)(=O)c2ccc(NCC3CC[NH+](CCN(C)C)CC3)c([N+](=O)[O-])c2)C1 ZINC000048290582 524244958 /nfs/dbraw/zinc/24/49/58/524244958.db2.gz JJOVIMWFQYGXQS-GOSISDBHSA-N 1 0 467.636 2.701 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002194941 554088675 /nfs/dbraw/zinc/08/86/75/554088675.db2.gz PHUVHVWSULCPLS-HOKASXAUSA-N 1 0 476.489 2.597 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000679 556105272 /nfs/dbraw/zinc/10/52/72/556105272.db2.gz QOZZZKKZISDQMQ-XVIHEJCXSA-N 1 0 460.490 2.951 50 5 JFBARO C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCC[NH+]3CCN(C)CC3)c([N+](=O)[O-])c2)C1 ZINC000029619470 556354238 /nfs/dbraw/zinc/35/42/38/556354238.db2.gz HTKBQOUCHHBMAY-KDURUIRLSA-N 1 0 467.636 2.701 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2cc(C)cc3C)c(C)cc1[N+](=O)[O-] ZINC000061943407 569609446 /nfs/dbraw/zinc/60/94/46/569609446.db2.gz DCDMBJTUWWNVQF-FKRWJQPVSA-N 1 0 490.516 2.960 50 5 JFBARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@]21O ZINC000061996987 569609597 /nfs/dbraw/zinc/60/95/97/569609597.db2.gz AIXNJADSSZEICA-DILCGNMASA-N 1 0 487.597 2.995 50 5 biogenic JFBARO C[N@@H+]1CCN(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])[C@H](c2ccccc2)C1 ZINC000034863414 569667929 /nfs/dbraw/zinc/66/79/29/569667929.db2.gz ZZAAMESKLOEFBK-QHCPKHFHSA-N 1 0 473.599 2.780 50 5 JFBARO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccccc21 ZINC000035851919 569716791 /nfs/dbraw/zinc/71/67/91/569716791.db2.gz OUHKGQMISZFWAN-ONLLFZDPSA-N 1 0 498.495 2.777 50 5 JFBARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000100894934 569774618 /nfs/dbraw/zinc/77/46/18/569774618.db2.gz OEMMSQSFNZJYST-FQEVSTJZSA-N 1 0 473.555 2.801 50 5 JFBARO O=C([C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](CCOc3ccccc3)C[C@H]12)N1CCCC1 ZINC000104919430 569847270 /nfs/dbraw/zinc/84/72/70/569847270.db2.gz MYQNCBFCZLPLOB-ISKFKSNPSA-N 1 0 450.539 2.959 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000138052646 569865636 /nfs/dbraw/zinc/86/56/36/569865636.db2.gz PPZSONNTLFUKJX-OQGNEYSTSA-N 1 0 490.516 2.757 50 5 JFBARO O=C1Nc2c(cccc2Cl)[C@@]12[C@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000138117624 569865680 /nfs/dbraw/zinc/86/56/80/569865680.db2.gz SBQMKEFZFIFYDD-QNFHRHJVSA-N 1 0 452.854 2.679 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]12 ZINC000245327749 570065484 /nfs/dbraw/zinc/06/54/84/570065484.db2.gz QBUOBADNLLMEEU-RTNRFSENSA-N 1 0 466.519 2.581 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000248074456 570073598 /nfs/dbraw/zinc/07/35/98/570073598.db2.gz ASKKDZSGXQSJSE-VWEIPLKFSA-N 1 0 460.490 2.749 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248332742 570077726 /nfs/dbraw/zinc/07/77/26/570077726.db2.gz JDYKBEHBYKZQFT-GFTAFNIFSA-N 1 0 460.490 2.951 50 5 JFBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248331065 570077743 /nfs/dbraw/zinc/07/77/43/570077743.db2.gz GLNWQPJYBYNRKG-KEXUJGGDSA-N 1 0 466.881 2.988 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000253487376 570099743 /nfs/dbraw/zinc/09/97/43/570099743.db2.gz JKVBXPAQIQGZPG-PPUAZLSFSA-N 1 0 476.489 2.651 50 5 JFBARO O=C(NC[C@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009708766 194904560 /nfs/dbraw/zinc/90/45/60/194904560.db2.gz UGWIMPXKVCYOOY-XMMPIXPASA-N 1 0 488.548 2.604 50 5 JFBARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@]21O ZINC000059410379 195399129 /nfs/dbraw/zinc/39/91/29/195399129.db2.gz AIXNJADSSZEICA-WLQIYCTRSA-N 1 0 487.597 2.995 50 5 biogenic JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000009358169 555122496 /nfs/dbraw/zinc/12/24/96/555122496.db2.gz PPZSONNTLFUKJX-WGXFTBGVSA-N 1 0 490.516 2.757 50 5 JFBARO CCOCCC[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc2c(c1)OCCO2 ZINC000020155186 555675329 /nfs/dbraw/zinc/67/53/29/555675329.db2.gz VWNUXPMBQUTJCL-UHFFFAOYSA-N 1 0 458.471 2.573 50 5 JFBARO CCC(CC)[C@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCCC1 ZINC000012562463 556056696 /nfs/dbraw/zinc/05/66/96/556056696.db2.gz OGHOJNVRJIRVNL-NRFANRHFSA-N 1 0 454.593 2.928 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000677 556105294 /nfs/dbraw/zinc/10/52/94/556105294.db2.gz QOZZZKKZISDQMQ-BPJRARJCSA-N 1 0 460.490 2.951 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010122 556109444 /nfs/dbraw/zinc/10/94/44/556109444.db2.gz WONQTOWVPWJVQJ-XVIHEJCXSA-N 1 0 460.490 2.951 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851779 569716543 /nfs/dbraw/zinc/71/65/43/569716543.db2.gz MNSPYMWCHIEMMQ-CCIIEHSASA-N 1 0 476.489 2.597 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851750 569716618 /nfs/dbraw/zinc/71/66/18/569716618.db2.gz XKDZDNYNWNYBJG-WYMULPSZSA-N 1 0 490.516 2.905 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035852046 569716941 /nfs/dbraw/zinc/71/69/41/569716941.db2.gz GABKCMHSHTWCJJ-NAZDKBRTSA-N 1 0 460.490 2.897 50 5 JFBARO C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](CCOc4ccccc4)C[C@H]23)C[C@@H](C)O1 ZINC000035894878 569723226 /nfs/dbraw/zinc/72/32/26/569723226.db2.gz QESBQKYMLSXDOW-QBIGFDGOSA-N 1 0 494.592 2.973 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCSC)[NH2+][C@@]32C(=O)Nc3ccccc32)c(C)cc1[N+](=O)[O-] ZINC000104097318 569840948 /nfs/dbraw/zinc/84/09/48/569840948.db2.gz FFBWWZVOBWOVDP-RXYORGTDSA-N 1 0 496.545 2.590 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138124975 569865745 /nfs/dbraw/zinc/86/57/45/569865745.db2.gz NVRLWMYLXRFBHU-UJAPCULTSA-N 1 0 476.489 2.597 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248088032 570073810 /nfs/dbraw/zinc/07/38/10/570073810.db2.gz GABKCMHSHTWCJJ-IZZGNVEXSA-N 1 0 460.490 2.897 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000248113629 570074358 /nfs/dbraw/zinc/07/43/58/570074358.db2.gz ONDUZDKAUDVKMM-QNGCPFJASA-N 1 0 460.490 2.749 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4cccc5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248337200 570077953 /nfs/dbraw/zinc/07/79/53/570077953.db2.gz PNDPJSJGPBXDLY-QYNSMDLWSA-N 1 0 476.489 2.651 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000252013386 570079741 /nfs/dbraw/zinc/07/97/41/570079741.db2.gz UHVFHSHMKTYUAX-FKRYTKDZSA-N 1 0 476.489 2.597 50 5 JFBARO C[C@@H]1CC[C@H]2C(=O)N(c3ccc(N4CCC(C(N)=O)([NH+]5CCCCC5)CC4)c([N+](=O)[O-])c3)C(=O)[C@H]2C1 ZINC000253388840 570095493 /nfs/dbraw/zinc/09/54/93/570095493.db2.gz URVWIKSPCFQDHD-RLLQIKCJSA-N 1 0 497.596 2.831 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1ccc(C)c2C ZINC000002359763 194160131 /nfs/dbraw/zinc/16/01/31/194160131.db2.gz KPLGJLYESKJSKL-HOKASXAUSA-N 1 0 476.489 2.651 50 5 JFBARO CCn1c(CN2CC[NH+](C)CC2)nc2cc(NC(=O)COc3ccc([N+](=O)[O-])cc3)ccc21 ZINC000020677796 195202720 /nfs/dbraw/zinc/20/27/20/195202720.db2.gz ICMIHSBZXUNRNB-UHFFFAOYSA-N 1 0 452.515 2.729 50 5 JFBARO NS(=O)(=O)c1ccc(N2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)c([N+](=O)[O-])c1 ZINC000009470815 555254123 /nfs/dbraw/zinc/25/41/23/555254123.db2.gz 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CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000018217962 556312451 /nfs/dbraw/zinc/31/24/51/556312451.db2.gz ZEQMMMKSNUKTAP-LJQANCHMSA-N 1 0 453.499 2.669 50 5 JFBARO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NCCCC[NH+]3CCN(C)CC3)c([N+](=O)[O-])c2)C1 ZINC000029619468 556354279 /nfs/dbraw/zinc/35/42/79/556354279.db2.gz HTKBQOUCHHBMAY-RTBURBONSA-N 1 0 467.636 2.701 50 5 JFBARO CCN1CC[NH+](CCCCNc2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2[N+](=O)[O-])CC1 ZINC000032916217 556540221 /nfs/dbraw/zinc/54/02/21/556540221.db2.gz AFRVQFVBJKCCJW-LJQANCHMSA-N 1 0 467.636 2.845 50 5 JFBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843987 569714753 /nfs/dbraw/zinc/71/47/53/569714753.db2.gz GLNWQPJYBYNRKG-CROMWVBPSA-N 1 0 466.881 2.988 50 5 JFBARO COCCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(F)cc3)C[C@H]12 ZINC000035894801 569723120 /nfs/dbraw/zinc/72/31/20/569723120.db2.gz MHKZCVZPRMMEFO-JTHBVZDNSA-N 1 0 456.518 2.750 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000104042034 569840038 /nfs/dbraw/zinc/84/00/38/569840038.db2.gz IDCKTJUEMAKNMI-YMGHSFPGSA-N 1 0 460.490 2.951 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138108507 569865654 /nfs/dbraw/zinc/86/56/54/569865654.db2.gz WONQTOWVPWJVQJ-LOJFUVEFSA-N 1 0 460.490 2.951 50 5 JFBARO C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](CCOc4ccccc4)C[C@@H]23)C[C@@H](C)O1 ZINC000169677273 569868585 /nfs/dbraw/zinc/86/85/85/569868585.db2.gz QESBQKYMLSXDOW-MGAFBPAPSA-N 1 0 494.592 2.973 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@]21[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000229614371 570040775 /nfs/dbraw/zinc/04/07/75/570040775.db2.gz JCGUMOXBJODQDW-TXNPELCJSA-N 1 0 460.490 2.951 50 5 JFBARO CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]12 ZINC000245246425 570059190 /nfs/dbraw/zinc/05/91/90/570059190.db2.gz LFTROCONTVASFP-QLDGJZPUSA-N 1 0 454.870 2.829 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000245327283 570065101 /nfs/dbraw/zinc/06/51/01/570065101.db2.gz NVRLWMYLXRFBHU-PEKRRXIPSA-N 1 0 476.489 2.597 50 5 JFBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)[C@H]2C1 ZINC000248027530 570073065 /nfs/dbraw/zinc/07/30/65/570073065.db2.gz MWEKWZOPTHWTSM-JTHBVZDNSA-N 1 0 469.973 2.890 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000248116446 570074313 /nfs/dbraw/zinc/07/43/13/570074313.db2.gz PPZSONNTLFUKJX-OJELSEKLSA-N 1 0 490.516 2.757 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000248332417 570077723 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Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002215400 554097569 /nfs/dbraw/zinc/09/75/69/554097569.db2.gz WONQTOWVPWJVQJ-UJAPCULTSA-N 1 0 460.490 2.951 50 5 JFBARO C[C@@H]([NH2+]C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000009703985 555429205 /nfs/dbraw/zinc/42/92/05/555429205.db2.gz NRAIKDIGDCVUEV-CRAIPNDOSA-N 1 0 467.519 2.609 50 5 JFBARO O=C(NC[C@@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009708763 555433821 /nfs/dbraw/zinc/43/38/21/555433821.db2.gz XNIZSOUXXKVRAA-DEOSSOPVSA-N 1 0 488.548 2.604 50 5 JFBARO O=C(NC[C@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000009708764 555433891 /nfs/dbraw/zinc/43/38/91/555433891.db2.gz XNIZSOUXXKVRAA-XMMPIXPASA-N 1 0 488.548 2.604 50 5 JFBARO CCOC(=O)c1ccc(-n2c(CN3CC[NH+](CC)CC3)nc3ccc([N+](=O)[O-])cc3c2=O)cc1 ZINC000013574139 555512833 /nfs/dbraw/zinc/51/28/33/555512833.db2.gz NQLYEVAWDIQQER-UHFFFAOYSA-N 1 0 465.510 2.608 50 5 JFBARO CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]C3CCN(c4ccc([N+](=O)[O-])cn4)CC3)C2=O)cc1 ZINC000010078790 555616446 /nfs/dbraw/zinc/61/64/46/555616446.db2.gz LLMCYTFTQPANLJ-HXUWFJFHSA-N 1 0 453.499 2.669 50 5 JFBARO COc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]C[C@H]2CCCO2)c(OC)c1 ZINC000020155079 555674903 /nfs/dbraw/zinc/67/49/03/555674903.db2.gz RDQOZVSYVVREHV-MRXNPFEDSA-N 1 0 458.471 2.571 50 5 JFBARO C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NCCCC[NH+]3CCN(C)CC3)c([N+](=O)[O-])c2)C1 ZINC000029619473 556354184 /nfs/dbraw/zinc/35/41/84/556354184.db2.gz HTKBQOUCHHBMAY-OALUTQOASA-N 1 0 467.636 2.701 50 5 JFBARO CO[C@]1(C)CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)[C@H]3C[C@@]21O ZINC000061996988 569609579 /nfs/dbraw/zinc/60/95/79/569609579.db2.gz AIXNJADSSZEICA-MPHOMUCDSA-N 1 0 487.597 2.995 50 5 biogenic JFBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034868770 569668116 /nfs/dbraw/zinc/66/81/16/569668116.db2.gz PBVSOIVDCRGCAE-YQYRJILISA-N 1 0 466.881 2.988 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035855372 569716895 /nfs/dbraw/zinc/71/68/95/569716895.db2.gz UHVFHSHMKTYUAX-MASGSYHESA-N 1 0 476.489 2.597 50 5 JFBARO CCCOc1ccc(N2C(=O)C[C@H]([NH2+]C3CCN(c4ncccc4[N+](=O)[O-])CC3)C2=O)cc1 ZINC000100211101 569755523 /nfs/dbraw/zinc/75/55/23/569755523.db2.gz ZEQMMMKSNUKTAP-IBGZPJMESA-N 1 0 453.499 2.669 50 5 JFBARO CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCC[NH+](C)C)N2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000100894933 569774579 /nfs/dbraw/zinc/77/45/79/569774579.db2.gz OEMMSQSFNZJYST-HXUWFJFHSA-N 1 0 473.555 2.801 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12 ZINC000138305020 569865804 /nfs/dbraw/zinc/86/58/04/569865804.db2.gz JBEVVQKBUZUCMO-YIKPNSEUSA-N 1 0 466.519 2.581 50 5 JFBARO COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677752 569868915 /nfs/dbraw/zinc/86/89/15/569868915.db2.gz ZDTVPEAYCYPOHA-IRLDBZIGSA-N 1 0 458.946 2.874 50 5 JFBARO O=C1Nc2ccc(Br)cc2[C@]12[C@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]1[C@@H]1CCCN12 ZINC000229590457 570040628 /nfs/dbraw/zinc/04/06/28/570040628.db2.gz SQZXOKMELVCJJJ-FBAVSBLXSA-N 1 0 497.305 2.789 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000245327280 570065117 /nfs/dbraw/zinc/06/51/17/570065117.db2.gz NVRLWMYLXRFBHU-CKRAVPEWSA-N 1 0 476.489 2.597 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000247986750 570071991 /nfs/dbraw/zinc/07/19/91/570071991.db2.gz JXRUVWHDCWOPEW-IBSUQTTCSA-N 1 0 460.490 2.749 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000248331047 570077730 /nfs/dbraw/zinc/07/77/30/570077730.db2.gz GKDNGYRMOYIJID-BPJRARJCSA-N 1 0 476.489 2.651 50 5 JFBARO COc1cc(C(=O)NCCC[NH+]2CCN(c3cccc(C)c3)CC2)c([N+](=O)[O-])c(OC)c1OC ZINC000025226971 522108811 /nfs/dbraw/zinc/10/88/11/522108811.db2.gz QELJULUUAWYEMN-UHFFFAOYSA-N 1 0 472.542 2.871 50 5 JFBARO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]C[C@@H]2CCCO2)cc1 ZINC000020155082 555675070 /nfs/dbraw/zinc/67/50/70/555675070.db2.gz SYNYIKHAWIVCFK-SFHVURJKSA-N 1 0 470.482 2.731 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000015969384 556095345 /nfs/dbraw/zinc/09/53/45/556095345.db2.gz JXJJMGSQELOSHD-OFCWLIIESA-N 1 0 490.516 2.905 50 5 biogenic JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3c2cc(C)cc3C)c(C)cc1[N+](=O)[O-] ZINC000015999299 556104633 /nfs/dbraw/zinc/10/46/33/556104633.db2.gz DCDMBJTUWWNVQF-CPVJYWEUSA-N 1 0 490.516 2.960 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016010241 556109715 /nfs/dbraw/zinc/10/97/15/556109715.db2.gz MNSPYMWCHIEMMQ-DNBVQBCISA-N 1 0 476.489 2.597 50 5 JFBARO Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccccc21 ZINC000016011814 556110555 /nfs/dbraw/zinc/11/05/55/556110555.db2.gz OUHKGQMISZFWAN-XUTUTRJZSA-N 1 0 498.495 2.777 50 5 JFBARO CSCC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12 ZINC000016042104 556121829 /nfs/dbraw/zinc/12/18/29/556121829.db2.gz JBEVVQKBUZUCMO-YQYRJILISA-N 1 0 466.519 2.581 50 5 biogenic JFBARO C[N@@H+]1CCN(CCNc2ccc(S(=O)(=O)N3CCCC3)cc2[N+](=O)[O-])[C@@H](c2ccccc2)C1 ZINC000031784622 556404433 /nfs/dbraw/zinc/40/44/33/556404433.db2.gz ZZAAMESKLOEFBK-HSZRJFAPSA-N 1 0 473.599 2.780 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851659 569716609 /nfs/dbraw/zinc/71/66/09/569716609.db2.gz ZFVZIBJAYAXLND-NAZDKBRTSA-N 1 0 460.490 2.897 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000102869574 569825726 /nfs/dbraw/zinc/82/57/26/569825726.db2.gz PHUVHVWSULCPLS-OIBPMIBVSA-N 1 0 476.489 2.597 50 5 JFBARO CC(C)[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000106014495 569853658 /nfs/dbraw/zinc/85/36/58/569853658.db2.gz LFTROCONTVASFP-SUWCGCSTSA-N 1 0 454.870 2.829 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138111973 569865593 /nfs/dbraw/zinc/86/55/93/569865593.db2.gz HZDWVKGWUBXHGJ-ZDQHKECQSA-N 1 0 460.490 2.897 50 5 JFBARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3)C(=O)[C@@H]2[C@@H]2CCCN21 ZINC000138106874 569865627 /nfs/dbraw/zinc/86/56/27/569865627.db2.gz ULKUIXDUYYFFCK-FXKZBUDASA-N 1 0 466.881 2.988 50 5 JFBARO CCCN1C(=O)N(C)C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](Cc4ccccc4)C[C@H]32)C1=O ZINC000230047976 570044038 /nfs/dbraw/zinc/04/40/38/570044038.db2.gz GMYYKMJKKIUFBV-BKMJKUGQSA-N 1 0 491.548 2.659 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000245247794 570059420 /nfs/dbraw/zinc/05/94/20/570059420.db2.gz XKDZDNYNWNYBJG-GFMVQQFFSA-N 1 0 490.516 2.905 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2C(=C(C(=O)c3ccc(F)cc3)N3CCC[C@@H]23)C1O ZINC000245329036 570066109 /nfs/dbraw/zinc/06/61/09/570066109.db2.gz XAGOVIIYDMIJNK-FRYIKTPZSA-N 1 0 453.426 2.578 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248002648 570072512 /nfs/dbraw/zinc/07/25/12/570072512.db2.gz UDGNBLFELYPSCF-XZNRUFCYSA-N 1 0 460.490 2.897 50 5 JFBARO C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)N3CCN(c4cccc(Cl)c4)CC3)[C@H]2C1 ZINC000248027529 570072976 /nfs/dbraw/zinc/07/29/76/570072976.db2.gz MWEKWZOPTHWTSM-FYYLOGMGSA-N 1 0 469.973 2.890 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000248074454 570073595 /nfs/dbraw/zinc/07/35/95/570073595.db2.gz ASKKDZSGXQSJSE-UKDJSQQHSA-N 1 0 460.490 2.749 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N(C[C@@H](O)C[NH+]1CCCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000006078885 525466610 /nfs/dbraw/zinc/46/66/10/525466610.db2.gz WRECFHZHERSMRQ-IBGZPJMESA-N 1 0 463.556 2.954 50 5 JFBARO COc1ccc([C@@H](CNC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)[NH+]2CCCCC2)cc1 ZINC000014182774 555724132 /nfs/dbraw/zinc/72/41/32/555724132.db2.gz YFYGSFORLWILDZ-HXUWFJFHSA-N 1 0 454.483 2.855 50 5 JFBARO CC(C)[C@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCCCCC1 ZINC000012562466 556056581 /nfs/dbraw/zinc/05/65/81/556056581.db2.gz GPDJBHZKDPOXBN-NRFANRHFSA-N 1 0 454.593 2.928 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016009877 556108976 /nfs/dbraw/zinc/10/89/76/556108976.db2.gz ZFVZIBJAYAXLND-UGCAPWQASA-N 1 0 460.490 2.897 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]21 ZINC000016010064 556109091 /nfs/dbraw/zinc/10/90/91/556109091.db2.gz PABJJFGGOMAVAZ-FAODYONGSA-N 1 0 466.519 2.581 50 5 JFBARO CSCC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]21 ZINC000016042103 556121861 /nfs/dbraw/zinc/12/18/61/556121861.db2.gz JBEVVQKBUZUCMO-QYUDBREXSA-N 1 0 466.519 2.581 50 5 biogenic JFBARO COc1ccc(C(=O)NCC(=O)NC2CC[NH+](Cc3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-] ZINC000032781158 556493704 /nfs/dbraw/zinc/49/37/04/556493704.db2.gz LDWPOASSYDQSKR-UHFFFAOYSA-N 1 0 460.918 2.767 50 5 JFBARO C[NH+](C)C[C@H](O)COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1 ZINC000062581806 569611824 /nfs/dbraw/zinc/61/18/24/569611824.db2.gz VDZCOQDUXFOEPU-SFHVURJKSA-N 1 0 478.571 2.814 50 5 JFBARO CCOC(=O)C1=C(CN2CC[NH+](C3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000067286319 569683870 /nfs/dbraw/zinc/68/38/70/569683870.db2.gz VAOLSXUJCLIPIL-JOCHJYFZSA-N 1 0 471.558 2.716 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035843211 569714382 /nfs/dbraw/zinc/71/43/82/569714382.db2.gz SAEDGDGIBNELAE-PUFAWVJESA-N 1 0 460.490 2.951 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035851804 569716558 /nfs/dbraw/zinc/71/65/58/569716558.db2.gz HZDWVKGWUBXHGJ-PUFAWVJESA-N 1 0 460.490 2.897 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12 ZINC000035855595 569716886 /nfs/dbraw/zinc/71/68/86/569716886.db2.gz ONDUZDKAUDVKMM-ZHBILRMLSA-N 1 0 460.490 2.749 50 5 JFBARO COc1ncnc2c1C[N+](Cc1cnn(-c3ccccc3)n1)(Cc1cnn(-c3ccccc3)n1)CC2 ZINC000101033990 569780166 /nfs/dbraw/zinc/78/01/66/569780166.db2.gz HJKIYOSRMRBTKD-UHFFFAOYSA-N 1 0 480.556 2.920 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138117028 569865657 /nfs/dbraw/zinc/86/56/57/569865657.db2.gz JCGUMOXBJODQDW-ZDQHKECQSA-N 1 0 460.490 2.951 50 5 JFBARO COCCNC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000169677753 569868857 /nfs/dbraw/zinc/86/88/57/569868857.db2.gz ZDTVPEAYCYPOHA-UNMCSNQZSA-N 1 0 458.946 2.874 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000245325936 570064466 /nfs/dbraw/zinc/06/44/66/570064466.db2.gz HZDWVKGWUBXHGJ-LWIATZKVSA-N 1 0 460.490 2.897 50 5 JFBARO O=C1Nc2ccccc2[C@@]12[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000247316251 570067876 /nfs/dbraw/zinc/06/78/76/570067876.db2.gz KFEVPYJQFFLOEZ-VXCZRNDOSA-N 1 0 452.854 2.679 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]1[C@H]1CCC[N@@H+]12 ZINC000247986753 570072018 /nfs/dbraw/zinc/07/20/18/570072018.db2.gz JXRUVWHDCWOPEW-QNGCPFJASA-N 1 0 460.490 2.749 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@@H]12 ZINC000248099062 570074180 /nfs/dbraw/zinc/07/41/80/570074180.db2.gz JBEVVQKBUZUCMO-CVFMPKEZSA-N 1 0 466.519 2.581 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3cc(C)cc4C)[C@H]2C1=O ZINC000248331050 570077746 /nfs/dbraw/zinc/07/77/46/570077746.db2.gz GKDNGYRMOYIJID-LOJFUVEFSA-N 1 0 476.489 2.651 50 5 JFBARO O=C1Nc2ccccc2[C@]12[C@@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000002260497 194158791 /nfs/dbraw/zinc/15/87/91/194158791.db2.gz KFEVPYJQFFLOEZ-PBWVOLNLSA-N 1 0 452.854 2.679 50 5 JFBARO O=C(NCC[NH+]1CCCCC1)[C@@H](C1CCCC1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000036255070 526307983 /nfs/dbraw/zinc/30/79/83/526307983.db2.gz ONSWUHWTLZEEDG-HSZRJFAPSA-N 1 0 471.602 2.514 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002432127 554205560 /nfs/dbraw/zinc/20/55/60/554205560.db2.gz VMUQMFUXIVMSOG-ZDQHKECQSA-N 1 0 460.490 2.897 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000009360563 555123667 /nfs/dbraw/zinc/12/36/67/555123667.db2.gz UDGNBLFELYPSCF-MASGSYHESA-N 1 0 460.490 2.897 50 5 JFBARO CCOC(=O)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]C[C@H]2CCCO2)cc1 ZINC000020155083 555675060 /nfs/dbraw/zinc/67/50/60/555675060.db2.gz SYNYIKHAWIVCFK-GOSISDBHSA-N 1 0 470.482 2.731 50 5 JFBARO CCc1ccc([C@H](CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)[NH+](C)C)cc1 ZINC000015129047 555879145 /nfs/dbraw/zinc/87/91/45/555879145.db2.gz DZCNWZYSTIUFPD-NRFANRHFSA-N 1 0 462.572 2.893 50 5 JFBARO CCc1ccc([C@@H](CNc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)[NH+](C)C)cc1 ZINC000015129046 555879192 /nfs/dbraw/zinc/87/91/92/555879192.db2.gz DZCNWZYSTIUFPD-OAQYLSRUSA-N 1 0 462.572 2.893 50 5 JFBARO CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000015996239 556102875 /nfs/dbraw/zinc/10/28/75/556102875.db2.gz PPZSONNTLFUKJX-OFCWLIIESA-N 1 0 490.516 2.757 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000800 556105285 /nfs/dbraw/zinc/10/52/85/556105285.db2.gz IDCKTJUEMAKNMI-XVIHEJCXSA-N 1 0 460.490 2.951 50 5 JFBARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016009817 556108673 /nfs/dbraw/zinc/10/86/73/556108673.db2.gz PHUVHVWSULCPLS-KHTISZTLSA-N 1 0 476.489 2.597 50 5 JFBARO C[C@@H](Nc1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1[N+](=O)[O-])c1ccc2c(c1)OCO2 ZINC000032888359 556522939 /nfs/dbraw/zinc/52/29/39/556522939.db2.gz CJNSEEDKRSATJW-CQSZACIVSA-N 1 0 450.517 2.727 50 5 JFBARO CC[NH+]1CCN(c2ccc(Nc3ccc(S(=O)(=O)N4CCOCC4)cc3[N+](=O)[O-])c(C)c2)CC1 ZINC000062417808 569610941 /nfs/dbraw/zinc/61/09/41/569610941.db2.gz HARSRIZFRGYTSJ-UHFFFAOYSA-N 1 0 489.598 2.810 50 5 JFBARO C[NH+](C)C[C@@H](O)COc1ccc(Nc2ccc(S(=O)(=O)N3CCCCC3)cc2[N+](=O)[O-])cc1 ZINC000062581809 569611849 /nfs/dbraw/zinc/61/18/49/569611849.db2.gz VDZCOQDUXFOEPU-GOSISDBHSA-N 1 0 478.571 2.814 50 5 JFBARO COCCNC(=O)[C@@H]1Cc2cc([N+](=O)[O-])ccc2N2CC[N@H+](Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035870335 569718298 /nfs/dbraw/zinc/71/82/98/569718298.db2.gz ZDTVPEAYCYPOHA-IFMALSPDSA-N 1 0 458.946 2.874 50 5 JFBARO CCN1CC[NH+](C[C@@H](C)CNc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1 ZINC000040149304 569818838 /nfs/dbraw/zinc/81/88/38/569818838.db2.gz WOWCAAZOLJJVEG-ZCNNSNEGSA-N 1 0 481.663 2.947 50 5 JFBARO Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000138083165 569865687 /nfs/dbraw/zinc/86/56/87/569865687.db2.gz PQKBSASVPJIMLH-XITLKHQFSA-N 1 0 466.881 2.988 50 5 JFBARO CCN1CC[NH+](C[C@H](C)CNc2ccc(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)cc2[N+](=O)[O-])CC1 ZINC000229820718 570041312 /nfs/dbraw/zinc/04/13/12/570041312.db2.gz WOWCAAZOLJJVEG-VAMGGRTRSA-N 1 0 481.663 2.947 50 5 JFBARO O=C1Nc2ccccc2[C@]12[C@H]1C(=O)N(c3cc([N+](=O)[O-])ccc3Cl)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000247316242 570067826 /nfs/dbraw/zinc/06/78/26/570067826.db2.gz KFEVPYJQFFLOEZ-BREDGVMVSA-N 1 0 452.854 2.679 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000248122842 570074605 /nfs/dbraw/zinc/07/46/05/570074605.db2.gz STZFWFBWYIPTPF-UKDJSQQHSA-N 1 0 460.490 2.749 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O ZINC000248333804 570077706 /nfs/dbraw/zinc/07/77/06/570077706.db2.gz KPLGJLYESKJSKL-MZYVBUQCSA-N 1 0 476.489 2.651 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248332741 570077749 /nfs/dbraw/zinc/07/77/49/570077749.db2.gz JDYKBEHBYKZQFT-AJGMTHFWSA-N 1 0 460.490 2.951 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@@H]3CCC[N@@H+]3[C@@]3(C(=O)Nc4c3ccc(C)c4C)[C@H]2C1=O ZINC000248333805 570077752 /nfs/dbraw/zinc/07/77/52/570077752.db2.gz KPLGJLYESKJSKL-UOMSLYCOSA-N 1 0 476.489 2.651 50 5 JFBARO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Oc1ccc(/C=C2/SC(=O)N(CC[NH3+])C2=O)cc1 ZINC000003290320 194266574 /nfs/dbraw/zinc/26/65/74/194266574.db2.gz PQDVDXKZTIKTQC-MHWRWJLKSA-N 1 0 463.493 2.666 50 5 JFBARO COc1cc(/C=C2/SC(=O)N(CC[NH3+])C2=O)ccc1OS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000003308221 194275599 /nfs/dbraw/zinc/27/55/99/194275599.db2.gz VNQSXYQZXPCIKZ-VCHYOVAHSA-N 1 0 493.519 2.675 50 5 JFBARO CC[NH+]1CCN(c2ccc(C(=O)OC)cc2NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)CC1 ZINC000009908006 195018851 /nfs/dbraw/zinc/01/88/51/195018851.db2.gz FDXVRGHIJYBJBB-UHFFFAOYSA-N 1 0 497.552 2.612 50 5 JFBARO C[C@H]1CCCN(S(=O)(=O)c2ccc(NCC3CC[NH+](CCN(C)C)CC3)c([N+](=O)[O-])c2)C1 ZINC000048290583 524104507 /nfs/dbraw/zinc/10/45/07/524104507.db2.gz JJOVIMWFQYGXQS-SFHVURJKSA-N 1 0 467.636 2.701 50 5 JFBARO Cc1ccc2c(c1C)NC(=O)[C@@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000002445019 554212201 /nfs/dbraw/zinc/21/22/01/554212201.db2.gz SAEDGDGIBNELAE-ZDQHKECQSA-N 1 0 460.490 2.951 50 5 JFBARO CC[NH+](CC)Cc1ccc(CNC(=O)NCCNc2ccc(S(C)(=O)=O)cc2[N+](=O)[O-])cc1 ZINC000009469741 555252646 /nfs/dbraw/zinc/25/26/46/555252646.db2.gz WZCQMYSFOLIZPR-UHFFFAOYSA-N 1 0 477.587 2.751 50 5 JFBARO O=C(NC[C@@H](c1cccnc1)N1CC[NH+](Cc2ccccc2)CC1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000009708765 555433860 /nfs/dbraw/zinc/43/38/60/555433860.db2.gz UGWIMPXKVCYOOY-DEOSSOPVSA-N 1 0 488.548 2.604 50 5 JFBARO COc1cc(NC(=O)c2cc([N+](=O)[O-])ccc2NC(=O)C[NH2+]Cc2cccnc2)cc(OC)c1 ZINC000020154991 555674610 /nfs/dbraw/zinc/67/46/10/555674610.db2.gz SKJVWDNJNKZKJD-UHFFFAOYSA-N 1 0 465.466 2.988 50 5 JFBARO CCOCCC[NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000020155184 555675334 /nfs/dbraw/zinc/67/53/34/555675334.db2.gz CUMNXJQZMBLXRZ-UHFFFAOYSA-N 1 0 472.498 2.979 50 5 JFBARO Cc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCCCC4)[nH+]c(C)n3)CC2)cc1[N+](=O)[O-] ZINC000015671289 555928304 /nfs/dbraw/zinc/92/83/04/555928304.db2.gz PXJFOHDMEJPTFO-UHFFFAOYSA-N 1 0 460.560 2.503 50 5 JFBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3Cl)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001125 556106015 /nfs/dbraw/zinc/10/60/15/556106015.db2.gz GLNWQPJYBYNRKG-QPXQOZNCSA-N 1 0 466.881 2.988 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016001766 556106716 /nfs/dbraw/zinc/10/67/16/556106716.db2.gz NXBREAHTFNTVLB-PBQROFAYSA-N 1 0 460.490 2.951 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@]32C(=O)Nc3c2cccc3C)c(C)cc1[N+](=O)[O-] ZINC000016001881 556106878 /nfs/dbraw/zinc/10/68/78/556106878.db2.gz PNDPJSJGPBXDLY-LJZUKVSMSA-N 1 0 476.489 2.651 50 5 JFBARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012906 556111737 /nfs/dbraw/zinc/11/17/37/556111737.db2.gz NVRLWMYLXRFBHU-XVIHEJCXSA-N 1 0 476.489 2.597 50 5 JFBARO CSCC[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]12 ZINC000016042102 556121904 /nfs/dbraw/zinc/12/19/04/556121904.db2.gz JBEVVQKBUZUCMO-NZQNYPKQSA-N 1 0 466.519 2.581 50 5 biogenic JFBARO C[NH+](C)CCNS(=O)(=O)c1ccc(NCc2ccc(OC(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000028800648 556341091 /nfs/dbraw/zinc/34/10/91/556341091.db2.gz DZPFJYSQOKSLEE-UHFFFAOYSA-N 1 0 462.450 2.945 50 5 JFBARO C[C@@H]1CN(C(=O)[C@@H]2Cc3cc([N+](=O)[O-])ccc3N3CC[N@H+](CCOc4ccccc4)C[C@H]23)C[C@H](C)O1 ZINC000035894874 569723239 /nfs/dbraw/zinc/72/32/39/569723239.db2.gz QESBQKYMLSXDOW-RFRNZTGYSA-N 1 0 494.592 2.973 50 5 JFBARO CCN1CC[NH+](C[C@H](C)CNc2ccc(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)cc2[N+](=O)[O-])CC1 ZINC000040149305 569818778 /nfs/dbraw/zinc/81/87/78/569818778.db2.gz WOWCAAZOLJJVEG-HSALFYBXSA-N 1 0 481.663 2.947 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2CCC[N@@H+]2[C@@]32C(=O)Nc3c2cccc3C)c(C)cc1[N+](=O)[O-] ZINC000049721896 569850208 /nfs/dbraw/zinc/85/02/08/569850208.db2.gz PNDPJSJGPBXDLY-YVMWEGPTSA-N 1 0 476.489 2.651 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@@H]1[C@@H]1CCC[N@@H+]12 ZINC000136640328 569864785 /nfs/dbraw/zinc/86/47/85/569864785.db2.gz JXRUVWHDCWOPEW-HOSCZWGSSA-N 1 0 460.490 2.749 50 5 JFBARO CCc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000245247795 570059391 /nfs/dbraw/zinc/05/93/91/570059391.db2.gz XKDZDNYNWNYBJG-JLUIAWOOSA-N 1 0 490.516 2.905 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@H](CCSC)[NH2+][C@]4(C(=O)Nc5ccccc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248085506 570073732 /nfs/dbraw/zinc/07/37/32/570073732.db2.gz FFBWWZVOBWOVDP-MGXMAZEZSA-N 1 0 496.545 2.590 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cc([N+](=O)[O-])ccc3C)C(=O)[C@H]21 ZINC000248099065 570074145 /nfs/dbraw/zinc/07/41/45/570074145.db2.gz JBEVVQKBUZUCMO-JPHBTFASSA-N 1 0 466.519 2.581 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@]4(C(=O)Nc5c4ccc(C)c5C)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000248338174 570077833 /nfs/dbraw/zinc/07/78/33/570077833.db2.gz QVZAKHWBXOTNEC-VAJHCWEMSA-N 1 0 490.516 2.960 50 5 JFBARO Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248337255 570077882 /nfs/dbraw/zinc/07/78/82/570077882.db2.gz PQKBSASVPJIMLH-CNWOVPGOSA-N 1 0 466.881 2.988 50 5 JFBARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2nc3ccccc3c(=O)n2c1 ZINC000004767663 194398353 /nfs/dbraw/zinc/39/83/53/194398353.db2.gz GYBUUWJQUNLPMO-UHFFFAOYSA-N 1 0 459.525 2.929 50 5 JFBARO C[C@H]([NH2+]C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000009703984 194901671 /nfs/dbraw/zinc/90/16/71/194901671.db2.gz NRAIKDIGDCVUEV-MAUKXSAKSA-N 1 0 467.519 2.609 50 5 JFBARO O=C(c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C1CC[NH2+]CC1)N1CCN(c2ccccn2)CC1 ZINC000020941130 195255527 /nfs/dbraw/zinc/25/55/27/195255527.db2.gz NEVCEASORWLVBR-UHFFFAOYSA-N 1 0 461.526 2.605 50 5 JFBARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)c2ccc([N+](=O)[O-])o2)CC1 ZINC000012523183 521699895 /nfs/dbraw/zinc/69/98/95/521699895.db2.gz MJAFQVWRTNXIHR-UHFFFAOYSA-N 1 0 491.570 2.757 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N(C[C@H](O)C[NH+]1CCCCC1)S(=O)(=O)c1ccc(C)cc1 ZINC000006078884 525465206 /nfs/dbraw/zinc/46/52/06/525465206.db2.gz WRECFHZHERSMRQ-LJQANCHMSA-N 1 0 463.556 2.954 50 5 JFBARO Cc1cccc(C)c1NC(=O)CN(C)c1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000009127676 554922986 /nfs/dbraw/zinc/92/29/86/554922986.db2.gz YMNWQMOZXCWMIV-UHFFFAOYSA-N 1 0 477.587 2.517 50 5 JFBARO CCC(CC)[C@@H](CNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])[NH+]1CCCC1 ZINC000012562462 556056651 /nfs/dbraw/zinc/05/66/51/556056651.db2.gz OGHOJNVRJIRVNL-OAQYLSRUSA-N 1 0 454.593 2.928 50 5 JFBARO COc1ccc([N+](=O)[O-])cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1cc(C)cc2C ZINC000016000701 556105266 /nfs/dbraw/zinc/10/52/66/556105266.db2.gz IRQJPZFFSINUDE-HOKASXAUSA-N 1 0 476.489 2.651 50 5 JFBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016000867 556105630 /nfs/dbraw/zinc/10/56/30/556105630.db2.gz PBVSOIVDCRGCAE-QYUDBREXSA-N 1 0 466.881 2.988 50 5 JFBARO COc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@]21C(=O)Nc2c1ccc(C)c2C ZINC000016001662 556106929 /nfs/dbraw/zinc/10/69/29/556106929.db2.gz QPMCFPFDNOSRMU-UJAPCULTSA-N 1 0 476.489 2.651 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]21 ZINC000016009611 556108134 /nfs/dbraw/zinc/10/81/34/556108134.db2.gz QBUOBADNLLMEEU-HZNUMKHLSA-N 1 0 466.519 2.581 50 5 JFBARO CCc1cccc2c1NC(=O)[C@]21[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3C)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016011751 556110625 /nfs/dbraw/zinc/11/06/25/556110625.db2.gz VMUQMFUXIVMSOG-PBQROFAYSA-N 1 0 460.490 2.897 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3OC)C(=O)[C@@H]2[C@@H]2CCC[N@@H+]21 ZINC000016012746 556111697 /nfs/dbraw/zinc/11/16/97/556111697.db2.gz UHVFHSHMKTYUAX-BINBFKAUSA-N 1 0 476.489 2.597 50 5 JFBARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000034793150 569660689 /nfs/dbraw/zinc/66/06/89/569660689.db2.gz NXBREAHTFNTVLB-MVOHMCPASA-N 1 0 460.490 2.951 50 5 JFBARO Cc1cccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000103548787 569836102 /nfs/dbraw/zinc/83/61/02/569836102.db2.gz PQKBSASVPJIMLH-VGHKVXAASA-N 1 0 466.881 2.988 50 5 JFBARO CSCC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]12 ZINC000106017294 569853648 /nfs/dbraw/zinc/85/36/48/569853648.db2.gz PABJJFGGOMAVAZ-YIKPNSEUSA-N 1 0 466.519 2.581 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(C)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248002644 570072403 /nfs/dbraw/zinc/07/24/03/570072403.db2.gz UDGNBLFELYPSCF-FKRYTKDZSA-N 1 0 460.490 2.897 50 5 JFBARO CCN1c2ccccc2[C@@]2(C1=O)[C@@H]1C(=O)N(c3cc(OC)c([N+](=O)[O-])cc3C)C(=O)[C@H]1[C@@H]1CCC[N@@H+]12 ZINC000248116450 570074251 /nfs/dbraw/zinc/07/42/51/570074251.db2.gz PPZSONNTLFUKJX-XIBGDNMGSA-N 1 0 490.516 2.757 50 5 JFBARO CCc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc([N+](=O)[O-])cc3C)C(=O)[C@H]2[C@@H]2CCC[N@@H+]21 ZINC000248135478 570075106 /nfs/dbraw/zinc/07/51/06/570075106.db2.gz ZFVZIBJAYAXLND-AIFLQVKLSA-N 1 0 460.490 2.897 50 5 JFBARO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2C(=O)N(c3ccc(Cl)c([N+](=O)[O-])c3)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000248336802 570077959 /nfs/dbraw/zinc/07/79/59/570077959.db2.gz PBVSOIVDCRGCAE-ZQDYSYBYSA-N 1 0 466.881 2.988 50 5 JFBARO COc1cc(N2C(=O)[C@@H]3[C@@H]4CCC[N@@H+]4[C@@]4(C(=O)Nc5ccc(C)cc54)[C@H]3C2=O)c(C)cc1[N+](=O)[O-] ZINC000253487377 570099753 /nfs/dbraw/zinc/09/97/53/570099753.db2.gz JKVBXPAQIQGZPG-VNNIKUAHSA-N 1 0 476.489 2.651 50 5 JFBARO