smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@+]12CCCC[C@H]1[C@@H](COC(=O)c1ccccc1O)CCC2 ZINC000247695428 398404030 /nfs/dbraw/zinc/40/40/30/398404030.db2.gz ZOEVRBRMARFYMK-SIXWZSSISA-O 1 0 304.410 2.958 40 5 biogenic,in-vitro DFBBRO CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2CC1=O ZINC000247694115 398404035 /nfs/dbraw/zinc/40/40/35/398404035.db2.gz YQACESCIPWFYQC-PEELUZDISA-N 1 0 304.410 2.747 40 5 DFBBRO CC(C)CN(CC[NH+](C)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000079099010 399016488 /nfs/dbraw/zinc/01/64/88/399016488.db2.gz YPFSFWFAXLFJDP-UHFFFAOYSA-N 1 0 310.354 2.527 40 5 DFBBRO Cc1ccc(C(=O)NCCC[NH+]2CCCCC2)cc1[N+](=O)[O-] ZINC000010276890 181663626 /nfs/dbraw/zinc/66/36/26/181663626.db2.gz YYKPEABXRNJFLM-UHFFFAOYSA-N 1 0 305.378 2.509 40 5 DFBBRO Cc1ccc(C(=O)NCCC[NH+]2CCC(C)CC2)cc1[N+](=O)[O-] ZINC000013673074 181877121 /nfs/dbraw/zinc/87/71/21/181877121.db2.gz AJRUBTSCNOTWOE-UHFFFAOYSA-N 1 0 319.405 2.755 40 5 DFBBRO [NH3+][C@H](Cc1ccccc1)c1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000095534899 257136069 /nfs/dbraw/zinc/13/60/69/257136069.db2.gz XRLLQSZOMQTWBB-OAHLLOKOSA-N 1 0 323.356 2.546 40 5 DFBBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[N@@H+]1CCC[C@H](C)C1 ZINC000004902656 425620530 /nfs/dbraw/zinc/62/05/30/425620530.db2.gz WVFRDXIHUPDJRX-AAEUAGOBSA-N 1 0 305.378 2.962 40 5 DFBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000008418453 256523586 /nfs/dbraw/zinc/52/35/86/256523586.db2.gz DXZAKVDBXLTTPP-UHFFFAOYSA-N 1 0 316.317 2.705 40 5 DFBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2cccnc2)c(Cl)c1 ZINC000008419365 425668632 /nfs/dbraw/zinc/66/86/32/425668632.db2.gz ODLCWJKJXWZECT-UHFFFAOYSA-N 1 0 306.753 2.845 40 5 DFBBRO Cc1c(C(=O)NCCC[NH+]2CCCCCC2)cccc1[N+](=O)[O-] ZINC000013675576 425758518 /nfs/dbraw/zinc/75/85/18/425758518.db2.gz QRNHUHSWTKUKLK-UHFFFAOYSA-N 1 0 319.405 2.899 40 5 DFBBRO CC[NH+](CC)CCCCCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000255187413 427247264 /nfs/dbraw/zinc/24/72/64/427247264.db2.gz DJTXMIBLCPQQIH-UHFFFAOYSA-N 1 0 307.394 2.837 40 5 DFBBRO [NH3+][C@H](Cc1ccccc1)c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1 ZINC000095534839 185379494 /nfs/dbraw/zinc/37/94/94/185379494.db2.gz RHPUPHUTMGUYDV-CYBMUJFWSA-N 1 0 309.329 2.622 40 5 DFBBRO COCc1cc([N+](=O)[O-])ccc1N1CCC([NH+]2CCCC2)CC1 ZINC000083914616 192390521 /nfs/dbraw/zinc/39/05/21/192390521.db2.gz RYMVFEHCQWRBCG-UHFFFAOYSA-N 1 0 319.405 2.806 40 5 DFBBRO C[N+]1(C[C@H](O)COc2ccc(Cl)cc2Cl)CCCC1 ZINC000041690085 183217946 /nfs/dbraw/zinc/21/79/46/183217946.db2.gz RBEXVCSPLQMHCM-LBPRGKRZSA-N 1 0 305.225 2.974 40 5 DFBBRO O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCC[NH+]1CCCCC1 ZINC000013648853 190638667 /nfs/dbraw/zinc/63/86/67/190638667.db2.gz OQCZVYKNEMROQP-CMDGGOBGSA-N 1 0 317.389 2.600 40 5 DFBBRO O=C(Cc1ccccc1[N+](=O)[O-])NCCC[NH+]1CCCCCC1 ZINC000013674895 181876954 /nfs/dbraw/zinc/87/69/54/181876954.db2.gz QLWKVTRCROUHLF-UHFFFAOYSA-N 1 0 319.405 2.520 40 5 DFBBRO CCC[n+]1nc2ccccc2c([N-]c2ccccc2[N+](=O)[O-])n1 ZINC000016954069 542424713 /nfs/dbraw/zinc/42/47/13/542424713.db2.gz OYLRTZFYBZAFLG-UHFFFAOYSA-N 1 0 310.337 2.979 40 5 DFBBRO C[N+]12CCCC[C@H]1[C@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000000265582 425549862 /nfs/dbraw/zinc/54/98/62/425549862.db2.gz UMWVQFMDELFMHV-WOSXXJRLSA-N 1 0 313.421 2.692 40 5 biogenic,in-vitro DFBBRO Cc1c(C(=O)NCCC[NH+]2CCC(C)CC2)cccc1[N+](=O)[O-] ZINC000013675932 425759319 /nfs/dbraw/zinc/75/93/19/425759319.db2.gz ZAOKZFIBUZZTHG-UHFFFAOYSA-N 1 0 319.405 2.755 40 5 DFBBRO Cc1cccc([N+](=O)[O-])c1C(=O)N[C@H](C)C[NH+]1CCCCCC1 ZINC000192540618 281258198 /nfs/dbraw/zinc/25/81/98/281258198.db2.gz HUNVRRYKRUPNFJ-CQSZACIVSA-N 1 0 319.405 2.898 40 5 DFBBRO C[N@+]12CCCC[C@@H]1[C@@H](COC(=O)c1ccccc1O)CCC2 ZINC000247695427 398404027 /nfs/dbraw/zinc/40/40/27/398404027.db2.gz ZOEVRBRMARFYMK-IDHHARJASA-O 1 0 304.410 2.958 40 5 biogenic,in-vitro DFBBRO CC1CCC([NH2+]CCOC(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000001710471 180890641 /nfs/dbraw/zinc/89/06/41/180890641.db2.gz LGFGMQMMCBQTPS-UHFFFAOYSA-N 1 0 306.362 2.920 40 5 DFBBRO C[N+]1(C[C@@H](O)COc2ccc(Cl)cc2Cl)CCCC1 ZINC000041690087 183217740 /nfs/dbraw/zinc/21/77/40/183217740.db2.gz RBEXVCSPLQMHCM-GFCCVEGCSA-N 1 0 305.225 2.974 40 5 DFBBRO COc1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000007275472 257218452 /nfs/dbraw/zinc/21/84/52/257218452.db2.gz VDYKPRFZYAPTLE-UHFFFAOYSA-N 1 0 301.346 2.805 40 5 DFBBRO CC[C@@H]1C[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@H]2CC1=O ZINC000247694114 398403441 /nfs/dbraw/zinc/40/34/41/398403441.db2.gz YQACESCIPWFYQC-KPAZRMRSSA-N 1 0 304.410 2.747 40 5 DFBBRO C[N+](C)(C)CCOCCOC(=O)Nc1ccc(Cl)cc1 ZINC000005535209 181254686 /nfs/dbraw/zinc/25/46/86/181254686.db2.gz YGOBNXOLKJSQKK-UHFFFAOYSA-O 1 0 301.794 2.611 40 5 DFBBRO C[NH+](C)CCCNc1ccc2ncn3c2c1c(=O)c1ccccc13 ZINC000005723879 181276716 /nfs/dbraw/zinc/27/67/16/181276716.db2.gz KWLWSGBEPRFXEU-UHFFFAOYSA-N 1 0 320.396 2.802 40 5 in-vivo DFBBRO C[N@H+](C[C@H](O)COc1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000006001493 181304760 /nfs/dbraw/zinc/30/47/60/181304760.db2.gz VVNYCZXZLHUHIF-AWEZNQCLSA-N 1 0 308.378 2.599 40 5 DFBBRO C[C@H]1CCCN(C(=O)C[NH2+]C(C)(C)c2ccc([N+](=O)[O-])cc2)C1 ZINC000195550095 399184114 /nfs/dbraw/zinc/18/41/14/399184114.db2.gz OKEVFJBXDBAVNJ-ZDUSSCGKSA-N 1 0 319.405 2.678 40 5 DFBBRO C[N+](C)(C)CCN[P@](=O)(Oc1ccccc1)c1ccccc1 ZINC000001612989 425582893 /nfs/dbraw/zinc/58/28/93/425582893.db2.gz LQQMTYWTZFWAPW-JOCHJYFZSA-N 1 0 319.365 2.880 40 5 DFBBRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013670698 425758990 /nfs/dbraw/zinc/75/89/90/425758990.db2.gz AKZZETJDPBWWOE-OAHLLOKOSA-N 1 0 319.405 2.979 40 5 DFBBRO CC(C)C[C@H]([NH3+])C(=O)n1c2ccccc2c(=O)c2cc(N)ccc21 ZINC000098043691 398670960 /nfs/dbraw/zinc/67/09/60/398670960.db2.gz UPWZCJOMTDSIHG-HNNXBMFYSA-N 1 0 323.396 2.751 40 5 DFBBRO COc1ccc([C@H]2CC(N)=[NH+]N2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000222547692 286377340 /nfs/dbraw/zinc/37/73/40/286377340.db2.gz ZOEMBQMMLINPCO-OAHLLOKOSA-N 1 0 312.329 2.827 40 5 DFBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccc3c(c2)OCO3)cc1 ZINC000008418996 425668772 /nfs/dbraw/zinc/66/87/72/425668772.db2.gz ZSWWQRUJHSKOLM-UHFFFAOYSA-N 1 0 315.329 2.525 40 5 DFBBRO CC[N+](C)(C)C[C@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@@H]2[C@H](C)CC[C@@H]13 ZINC000036511659 281354328 /nfs/dbraw/zinc/35/43/28/281354328.db2.gz BGJJAOTZPPPJJJ-QXFUVKNKSA-N 1 0 322.469 2.608 40 5 DFBBRO C[N+]1(Cc2ccccc2)CC[C@@]2(C(N)=O)C[C@@H]1Cc1ccccc12 ZINC000001870400 300877062 /nfs/dbraw/zinc/87/70/62/300877062.db2.gz NAHKIIKMXCWXGZ-ZBUVYOTDSA-O 1 0 321.444 2.775 40 5 DFBBRO [NH3+][C@@H](Cc1ccccc1)c1nc(Cc2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000095534898 185379334 /nfs/dbraw/zinc/37/93/34/185379334.db2.gz XRLLQSZOMQTWBB-HNNXBMFYSA-N 1 0 323.356 2.546 40 5 DFBBRO C[C@@H]([NH2+]C[C@@H](O)COc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000006007947 181305797 /nfs/dbraw/zinc/30/57/97/181305797.db2.gz ORQAQFGKAGHHCD-UKRRQHHQSA-N 1 0 316.357 2.685 40 5 DFBBRO C[N+](C)(C)CCN[P@@](=O)(Oc1ccccc1)c1ccccc1 ZINC000006482966 181344264 /nfs/dbraw/zinc/34/42/64/181344264.db2.gz LQQMTYWTZFWAPW-QFIPXVFZSA-N 1 0 319.365 2.880 40 5 DFBBRO COc1cccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)c1 ZINC000007276239 257218885 /nfs/dbraw/zinc/21/88/85/257218885.db2.gz HXBAGTCWSNGDKI-UHFFFAOYSA-N 1 0 301.346 2.805 40 5 DFBBRO NC1=[NH+]N(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccc(F)cc2)C1 ZINC000222548474 426583608 /nfs/dbraw/zinc/58/36/08/426583608.db2.gz JTPZZJWNUHVCRW-CQSZACIVSA-N 1 0 300.293 2.958 40 5 DFBBRO Cc1ccc(NCC[NH3+])c2c1sc1ccc(O)cc1c2=O ZINC000005392816 274754290 /nfs/dbraw/zinc/75/42/90/274754290.db2.gz ZJKOCQVEIATSEP-UHFFFAOYSA-N 1 0 300.383 2.799 40 5 DFBBRO Cc1ccc(C(=O)NCCC[NH+]2CCCCCC2)cc1[N+](=O)[O-] ZINC000010111089 398377005 /nfs/dbraw/zinc/37/70/05/398377005.db2.gz DUUYGXOKEQFHIE-UHFFFAOYSA-N 1 0 319.405 2.899 40 5 DFBBRO C[N@H+](C[C@@H](O)COc1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000006001538 181305147 /nfs/dbraw/zinc/30/51/47/181305147.db2.gz VVNYCZXZLHUHIF-CQSZACIVSA-N 1 0 308.378 2.599 40 5 DFBBRO O=[N+]([O-])c1ccc(-c2nc3cc(N4CC[NH2+]CC4)ccc3[nH]2)cc1 ZINC000059381688 425898669 /nfs/dbraw/zinc/89/86/69/425898669.db2.gz DOCSJNIKBFEWBG-UHFFFAOYSA-N 1 0 323.356 2.548 40 5 DFBBRO Cn1nccc1[C@@H]1CCC[N@H+](CCc2ccc([N+](=O)[O-])cc2)C1 ZINC000084303743 426236530 /nfs/dbraw/zinc/23/65/30/426236530.db2.gz UMCWDUBZQJJOCP-OAHLLOKOSA-N 1 0 314.389 2.750 40 5 DFBBRO O=[N+]([O-])c1cccc(OCCN2CCC([NH+]3CCCC3)CC2)c1 ZINC000084374565 426237191 /nfs/dbraw/zinc/23/71/91/426237191.db2.gz JDYCDNLUMUWOOM-UHFFFAOYSA-N 1 0 319.405 2.534 40 5 DFBBRO Cn1cccc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1Cl ZINC000016382569 333199507 /nfs/dbraw/zinc/19/95/07/333199507.db2.gz LRSQUCDCPWQUBK-UHFFFAOYSA-N 1 0 308.769 2.788 40 5 DFBBRO O=[N+]([O-])c1cccc(CN2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)c1 ZINC000004724429 181142477 /nfs/dbraw/zinc/14/24/77/181142477.db2.gz LYSZMVOIADELTI-YXJHDRRASA-N 1 0 315.417 2.901 40 5 DFBBRO O=C(/C=C/c1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCCCC1 ZINC000010276837 181663475 /nfs/dbraw/zinc/66/34/75/181663475.db2.gz YTICMQZKMCFXFE-JXMROGBWSA-N 1 0 317.389 2.600 40 5 DFBBRO CC[N+](C)(CC)CCC[C@@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000016991721 182067836 /nfs/dbraw/zinc/06/78/36/182067836.db2.gz YXUAYPZTVHXYSJ-PMPSAXMXSA-N 1 0 309.474 2.817 40 5 DFBBRO CC[C@H]1C[N+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O ZINC000005437478 425622543 /nfs/dbraw/zinc/62/25/43/425622543.db2.gz YQACESCIPWFYQC-OKNGLOLHSA-N 1 0 304.410 2.747 40 5 DFBBRO O=[N+]([O-])c1cc(CF)ccc1-c1noc(C2CC[NH2+]CC2)n1 ZINC000390822882 501081964 /nfs/dbraw/zinc/08/19/64/501081964.db2.gz MMMSLZXGPMQCBW-UHFFFAOYSA-N 1 0 306.297 2.581 40 5 DFBBRO Cn1cc(C[NH2+]CC2CCC2)c(-c2ccc([N+](=O)[O-])cc2)n1 ZINC000078979857 185139420 /nfs/dbraw/zinc/13/94/20/185139420.db2.gz QHQUOQSYZRQXON-UHFFFAOYSA-N 1 0 300.362 2.885 40 5 DFBBRO C[C@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccc([N+](=O)[O-])cc1 ZINC000003896365 181053644 /nfs/dbraw/zinc/05/36/44/181053644.db2.gz WARJEQFOTAACKB-YDHLFZDLSA-N 1 0 308.378 2.597 40 5 DFBBRO C[N@H+](C[C@H](O)COc1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000006001482 181304983 /nfs/dbraw/zinc/30/49/83/181304983.db2.gz AHIOSJCLDVYQCM-HNNXBMFYSA-N 1 0 308.378 2.599 40 5 DFBBRO C[C@@H]([NH2+]C[C@H](O)COc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000006007939 181305563 /nfs/dbraw/zinc/30/55/63/181305563.db2.gz ORQAQFGKAGHHCD-HIFRSBDPSA-N 1 0 316.357 2.685 40 5 DFBBRO [NH3+]CCc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000255189037 202908853 /nfs/dbraw/zinc/90/88/53/202908853.db2.gz NIDKDRIKNUWCGI-UHFFFAOYSA-N 1 0 302.290 2.748 40 5 DFBBRO C[C@H]1CCC[C@H](C)[NH+]1C[C@H](O)COc1ccccc1[N+](=O)[O-] ZINC000008298346 425665264 /nfs/dbraw/zinc/66/52/64/425665264.db2.gz PKJOQFCLAGSZLV-IHRRRGAJSA-N 1 0 308.378 2.597 40 5 DFBBRO CC(C)[NH+]1CCN(c2cc(N3CCCC3)ccc2[N+](=O)[O-])CC1 ZINC000045221451 273533100 /nfs/dbraw/zinc/53/31/00/273533100.db2.gz JCIDKXXZKIJFAS-UHFFFAOYSA-N 1 0 318.421 2.725 40 5 DFBBRO [NH3+][C@@H](Cc1ccccc1)c1nc(-c2ccccc2[N+](=O)[O-])n[nH]1 ZINC000095534838 185379366 /nfs/dbraw/zinc/37/93/66/185379366.db2.gz RHPUPHUTMGUYDV-ZDUSSCGKSA-N 1 0 309.329 2.622 40 5 DFBBRO C[N@+]12CCCC[C@@H]1[C@H](COC(=O)c1ccccc1O)CCC2 ZINC000247695430 398404038 /nfs/dbraw/zinc/40/40/38/398404038.db2.gz ZOEVRBRMARFYMK-ZSZQSSIHSA-O 1 0 304.410 2.958 40 5 biogenic,in-vitro DFBBRO Nc1ccc([N+](=O)[O-])c(NC2CC[NH+](C3CCCC3)CC2)c1 ZINC000193464981 201057214 /nfs/dbraw/zinc/05/72/14/201057214.db2.gz VJEJPWFVZKPAFM-UHFFFAOYSA-N 1 0 304.394 2.996 40 5 DFBBRO COc1cc(N2CCC3(CC[NH2+]CC3)CC2)ccc1[N+](=O)[O-] ZINC000319607772 257212863 /nfs/dbraw/zinc/21/28/63/257212863.db2.gz LYYHMJMNHMDZOJ-UHFFFAOYSA-N 1 0 305.378 2.573 40 5 DFBBRO CC(C)C[NH2+]CCOC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000001671741 425584966 /nfs/dbraw/zinc/58/49/66/425584966.db2.gz MGRKDPTYCBQAEC-UHFFFAOYSA-N 1 0 300.742 2.651 40 5 DFBBRO CC[N+](C)(C)C[C@H]1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@@H]2[C@H](C)CC[C@H]13 ZINC000009329324 425685756 /nfs/dbraw/zinc/68/57/56/425685756.db2.gz BGJJAOTZPPPJJJ-AEZJXXPFSA-N 1 0 322.469 2.608 40 5 DFBBRO COc1ccc([C@@H]2CC(N)=[NH+]N2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000222547627 295218491 /nfs/dbraw/zinc/21/84/91/295218491.db2.gz ZOEMBQMMLINPCO-HNNXBMFYSA-N 1 0 312.329 2.827 40 5 DFBBRO [NH3+][C@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000095534833 185379028 /nfs/dbraw/zinc/37/90/28/185379028.db2.gz PELAPVHVRSZGGE-CQSZACIVSA-N 1 0 309.329 2.622 40 5 DFBBRO C[N+]1(CC[C@@](O)(c2cccs2)c2ccccc2)CCOCC1 ZINC000000000769 180667494 /nfs/dbraw/zinc/66/74/94/180667494.db2.gz HJDYAOBDPZQHOD-SFHVURJKSA-N 1 0 318.462 2.851 40 5 in-man DFBBRO CC[NH+](CC)CCCOC(=O)c1noc2cc([N+](=O)[O-])ccc21 ZINC000001670689 180886687 /nfs/dbraw/zinc/88/66/87/180886687.db2.gz AYSCOGZIXLZLMD-UHFFFAOYSA-N 1 0 321.333 2.625 40 5 DFBBRO O=[N+]([O-])c1ccccc1CN1CC[NH+]([C@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000004725192 181143134 /nfs/dbraw/zinc/14/31/34/181143134.db2.gz HUYZTWXQPXNEDQ-DAYGRLMNSA-N 1 0 315.417 2.901 40 5 DFBBRO COc1ccc2oc3cc(NCC[NH+](C)C)ccc3c(=O)c2c1 ZINC000005487743 181249265 /nfs/dbraw/zinc/24/92/65/181249265.db2.gz XPEPALZZESYTMY-UHFFFAOYSA-N 1 0 312.369 2.928 40 5 DFBBRO C[C@H]([NH2+]C[C@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000006007597 181305541 /nfs/dbraw/zinc/30/55/41/181305541.db2.gz YJRADHWTWDJRKO-BBRMVZONSA-N 1 0 316.357 2.685 40 5 DFBBRO CC[N+](C)(CC)CCC[C@H](C)N1C(=O)[C@H]2CCCC[C@@H]2C1=O ZINC000104377569 194004623 /nfs/dbraw/zinc/00/46/23/194004623.db2.gz YXUAYPZTVHXYSJ-JYJNAYRXSA-N 1 0 309.474 2.817 40 5 DFBBRO [NH3+][C@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000095534843 185379391 /nfs/dbraw/zinc/37/93/91/185379391.db2.gz NOLNVMURYDUXPU-CQSZACIVSA-N 1 0 309.329 2.622 40 5 DFBBRO O=[N+]([O-])c1cccc(-c2n[nH]c(CC[NH+]3CCCCCC3)n2)c1 ZINC000062719502 184250709 /nfs/dbraw/zinc/25/07/09/184250709.db2.gz CCHJMMJYIFQGPL-UHFFFAOYSA-N 1 0 315.377 2.798 40 5 DFBBRO O=C(NCC1CC1)C1([NH2+]Cc2cccc([N+](=O)[O-])c2)CCCC1 ZINC000084380179 542509064 /nfs/dbraw/zinc/50/90/64/542509064.db2.gz UOJYTAXHTMWIRG-UHFFFAOYSA-N 1 0 317.389 2.523 40 5 DFBBRO C[NH2+][C@H](COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000001710472 425584680 /nfs/dbraw/zinc/58/46/80/425584680.db2.gz BDAIIJHUCROYRN-OAHLLOKOSA-N 1 0 306.362 2.920 40 5 DFBBRO O=C(NCCC[NH+]1CCCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000010111081 425699066 /nfs/dbraw/zinc/69/90/66/425699066.db2.gz NJRWDFNTBIOZQK-UHFFFAOYSA-N 1 0 305.378 2.591 40 5 DFBBRO O=C(NCC1CC1)C1([NH2+]Cc2ccccc2[N+](=O)[O-])CCCC1 ZINC000085937280 426255326 /nfs/dbraw/zinc/25/53/26/426255326.db2.gz KADKCOMSAXNFMZ-UHFFFAOYSA-N 1 0 317.389 2.523 40 5 DFBBRO COc1ccc(OC[C@H](O)C[N+]2(C)CCCC2)c(C(C)(C)C)c1 ZINC000226071285 201766052 /nfs/dbraw/zinc/76/60/52/201766052.db2.gz BEJSTAQLGMFKBA-OAHLLOKOSA-N 1 0 322.469 2.973 40 5 DFBBRO CC[NH+](CC)CCNC(=O)c1cccc2nc3ccccc3nc21 ZINC000005807613 181285780 /nfs/dbraw/zinc/28/57/80/181285780.db2.gz VCOKVCIDZAXMIL-UHFFFAOYSA-N 1 0 322.412 2.855 40 5 DFBBRO CC[N@H+](C[C@@H](O)COc1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000001473299 425580771 /nfs/dbraw/zinc/58/07/71/425580771.db2.gz SPBKKPJOGBBWHL-MRXNPFEDSA-N 1 0 322.405 2.989 40 5 DFBBRO C[NH+](C)CCNc1ccc(N)c2sc3ccccc3c(=O)c12 ZINC000005386486 273797079 /nfs/dbraw/zinc/79/70/79/273797079.db2.gz UGSXHXJSXPJTTF-UHFFFAOYSA-N 1 0 313.426 2.970 40 5 DFBBRO C[NH2+][C@@H](COC(=O)c1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000005605316 181263245 /nfs/dbraw/zinc/26/32/45/181263245.db2.gz BDAIIJHUCROYRN-HNNXBMFYSA-N 1 0 306.362 2.920 40 5 DFBBRO CCC[N@H+](C)C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1 ZINC000081361227 192257613 /nfs/dbraw/zinc/25/76/13/192257613.db2.gz RKBDOIZKDQCFCB-AWEZNQCLSA-N 1 0 319.405 2.707 40 5 DFBBRO C[C@H]([NH2+]C[C@@H](O)COc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000006007603 181305354 /nfs/dbraw/zinc/30/53/54/181305354.db2.gz ORQAQFGKAGHHCD-DZGCQCFKSA-N 1 0 316.357 2.685 40 5 DFBBRO O=[N+]([O-])c1ccc(Cl)cc1-c1noc(C2CC[NH2+]CC2)n1 ZINC000199783705 201426122 /nfs/dbraw/zinc/42/61/22/201426122.db2.gz SPKFHRCXGMERFS-UHFFFAOYSA-N 1 0 308.725 2.765 40 5 DFBBRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000010543016 425703828 /nfs/dbraw/zinc/70/38/28/425703828.db2.gz PJGARXUKAVHRKO-HNNXBMFYSA-N 1 0 319.405 2.979 40 5 DFBBRO O=[N+]([O-])c1ccccc1CN1CC[NH+]([C@@H]2C[C@H]3CC[C@@H]2C3)CC1 ZINC000004725190 181143356 /nfs/dbraw/zinc/14/33/56/181143356.db2.gz HUYZTWXQPXNEDQ-HDMKZQKVSA-N 1 0 315.417 2.901 40 5 DFBBRO CC[N+](C)(CC)CCC[C@@H](C)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000104377565 194004585 /nfs/dbraw/zinc/00/45/85/194004585.db2.gz YXUAYPZTVHXYSJ-OAGGEKHMSA-N 1 0 309.474 2.817 40 5 DFBBRO COc1ccccc1C[NH2+]CCNc1ccc([N+](=O)[O-])cc1 ZINC000007276421 257218632 /nfs/dbraw/zinc/21/86/32/257218632.db2.gz JLZBUJDRSLCGOJ-UHFFFAOYSA-N 1 0 301.346 2.805 40 5 DFBBRO O=[N+]([O-])c1ccc(NCC[NH2+]Cc2ccncc2)c(Cl)c1 ZINC000008418162 425669414 /nfs/dbraw/zinc/66/94/14/425669414.db2.gz QKIKPLVHRLYMHB-UHFFFAOYSA-N 1 0 306.753 2.845 40 5 DFBBRO O=[N+]([O-])c1cccc(Cl)c1-c1noc(C2CC[NH2+]CC2)n1 ZINC000199783237 563920350 /nfs/dbraw/zinc/92/03/50/563920350.db2.gz KUJGBKWRYHTJQP-UHFFFAOYSA-N 1 0 308.725 2.765 40 5 DFBBRO C[N@H+](C[C@@H](O)COc1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000006001525 181304954 /nfs/dbraw/zinc/30/49/54/181304954.db2.gz AHIOSJCLDVYQCM-OAHLLOKOSA-N 1 0 308.378 2.599 40 5 DFBBRO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000010542865 181673760 /nfs/dbraw/zinc/67/37/60/181673760.db2.gz SVZXRZOSLHTCIN-KBPBESRZSA-N 1 0 319.405 2.693 40 5 DFBBRO CC[NH+](CC)C[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1 ZINC000078934561 185131441 /nfs/dbraw/zinc/13/14/41/185131441.db2.gz PGKPVTLGBAHABR-CQSZACIVSA-N 1 0 319.405 2.707 40 5 DFBBRO Cc1c(C(=O)NCCC[NH+]2CCCCC2)cccc1[N+](=O)[O-] ZINC000010276820 398377730 /nfs/dbraw/zinc/37/77/30/398377730.db2.gz VNFGTKPILVYEDP-UHFFFAOYSA-N 1 0 305.378 2.509 40 5 DFBBRO CC[C@@H]1C[N@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O ZINC000247694117 398404023 /nfs/dbraw/zinc/40/40/23/398404023.db2.gz YQACESCIPWFYQC-YFROIQMUSA-N 1 0 304.410 2.747 40 5 DFBBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C)C1 ZINC000004902654 425621074 /nfs/dbraw/zinc/62/10/74/425621074.db2.gz WVFRDXIHUPDJRX-WCQYABFASA-N 1 0 305.378 2.962 40 5 DFBBRO CC[C@@H]1C[N+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O ZINC000000044568 276592124 /nfs/dbraw/zinc/59/21/24/276592124.db2.gz YQACESCIPWFYQC-LKZXSFHQSA-N 1 0 304.410 2.747 40 5 DFBBRO C[n+]1c2ccccc2nc2ccc(NCCc3c[nH]cn3)cc21 ZINC000004147285 181079106 /nfs/dbraw/zinc/07/91/06/181079106.db2.gz VSPNFEFQPWLNTK-UHFFFAOYSA-O 1 0 304.377 2.590 40 5 DFBBRO O=[N+]([O-])c1cccc(CN2CC[NH+]([C@H]3C[C@H]4CC[C@@H]3C4)CC2)c1 ZINC000004724430 181142176 /nfs/dbraw/zinc/14/21/76/181142176.db2.gz LYSZMVOIADELTI-LESCRADOSA-N 1 0 315.417 2.901 40 5 DFBBRO C[C@H]([NH2+]C[C@H](O)COc1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000006007599 181305534 /nfs/dbraw/zinc/30/55/34/181305534.db2.gz ORQAQFGKAGHHCD-ZFWWWQNUSA-N 1 0 316.357 2.685 40 5 DFBBRO Cn1nccc1CC[NH2+][C@H]1CCCc2ccc([N+](=O)[O-])cc21 ZINC000193288595 399176329 /nfs/dbraw/zinc/17/63/29/399176329.db2.gz DDYVAFQWARYVLT-INIZCTEOSA-N 1 0 300.362 2.538 40 5 DFBBRO O=[N+]([O-])c1ccc(-c2n[nH]c(CC[NH+]3CCCCCC3)n2)cc1 ZINC000062719505 184250987 /nfs/dbraw/zinc/25/09/87/184250987.db2.gz JJRWHEGJJMGOEE-UHFFFAOYSA-N 1 0 315.377 2.798 40 5 DFBBRO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000010542863 425703605 /nfs/dbraw/zinc/70/36/05/425703605.db2.gz SVZXRZOSLHTCIN-OKILXGFUSA-N 1 0 319.405 2.693 40 5 DFBBRO CNc1ccc([N+](=O)[O-])c2c(NCCC[NH+](C)C)ccnc12 ZINC000028772253 425822583 /nfs/dbraw/zinc/82/25/83/425822583.db2.gz VTFJIBDXUTYEKS-UHFFFAOYSA-N 1 0 303.366 2.548 40 5 DFBBRO Cc1cccc([N+](=O)[O-])c1C(=O)N[C@@H](C)C[NH+]1CCCCCC1 ZINC000192540602 281257853 /nfs/dbraw/zinc/25/78/53/281257853.db2.gz HUNVRRYKRUPNFJ-AWEZNQCLSA-N 1 0 319.405 2.898 40 5 DFBBRO O=[N+]([O-])c1ccc(CN2CC[NH+]([C@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 ZINC000004724495 181143041 /nfs/dbraw/zinc/14/30/41/181143041.db2.gz PGHIRDZUMYBGEF-JZXOWHBKSA-N 1 0 315.417 2.901 40 5 DFBBRO Cn1nccc1CC[NH2+][C@@H]1CCCc2ccc([N+](=O)[O-])cc21 ZINC000193288584 399176197 /nfs/dbraw/zinc/17/61/97/399176197.db2.gz DDYVAFQWARYVLT-MRXNPFEDSA-N 1 0 300.362 2.538 40 5 DFBBRO Cc1cc(C(=O)NCCC[NH+]2CCCCC2)ccc1[N+](=O)[O-] ZINC000008278767 425665731 /nfs/dbraw/zinc/66/57/31/425665731.db2.gz VVLJQPCJLCOXGO-UHFFFAOYSA-N 1 0 305.378 2.509 40 5 DFBBRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000010543015 425703908 /nfs/dbraw/zinc/70/39/08/425703908.db2.gz PJGARXUKAVHRKO-OAHLLOKOSA-N 1 0 319.405 2.979 40 5 DFBBRO Cc1cc(C(=O)NCCC[NH+]2CCCCCC2)ccc1[N+](=O)[O-] ZINC000013668225 425758445 /nfs/dbraw/zinc/75/84/45/425758445.db2.gz NAODDHDESKADPZ-UHFFFAOYSA-N 1 0 319.405 2.899 40 5 DFBBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](C)C1 ZINC000229860057 426641279 /nfs/dbraw/zinc/64/12/79/426641279.db2.gz WVFRDXIHUPDJRX-DGCLKSJQSA-N 1 0 305.378 2.962 40 5 DFBBRO O=[N+]([O-])c1ccc(Cl)c(-c2noc(C3CC[NH2+]CC3)n2)c1 ZINC000199783152 563920349 /nfs/dbraw/zinc/92/03/49/563920349.db2.gz AACSALJRVFRUQL-UHFFFAOYSA-N 1 0 308.725 2.765 40 5 DFBBRO COc1ccc2oc3cccc(NCC[NH+](C)C)c3c(=O)c2c1 ZINC000005486754 181249227 /nfs/dbraw/zinc/24/92/27/181249227.db2.gz VZEANJLRFRGUBQ-UHFFFAOYSA-N 1 0 312.369 2.928 40 5 DFBBRO C[N+](C)(C)C[C@@H](O)COCC(c1ccccc1)c1ccccc1 ZINC000041690049 183217963 /nfs/dbraw/zinc/21/79/63/183217963.db2.gz CBAPXHGMERVCQO-LJQANCHMSA-N 1 0 314.449 2.902 40 5 DFBBRO Cc1cc(C(=O)NCCC[NH+]2CCC(C)CC2)ccc1[N+](=O)[O-] ZINC000007077856 425636107 /nfs/dbraw/zinc/63/61/07/425636107.db2.gz FUNBVWLJSUWPRV-UHFFFAOYSA-N 1 0 319.405 2.755 40 5 DFBBRO Cc1ccc([N+](=O)[O-])cc1[C@H](C)[N@@H+]1CCC[C@@H](CCC(N)=O)C1 ZINC000195553336 323283956 /nfs/dbraw/zinc/28/39/56/323283956.db2.gz QSEVNJDWCBMFIJ-KBPBESRZSA-N 1 0 319.405 2.942 40 5 DFBBRO O=[N+]([O-])c1cc(-c2noc(C3CC[NH2+]CC3)n2)ccc1Cl ZINC000199783639 501081872 /nfs/dbraw/zinc/08/18/72/501081872.db2.gz DLDFTJZYMANANW-UHFFFAOYSA-N 1 0 308.725 2.765 40 5 DFBBRO C[N+](C)(C)C[C@H](O)COCC(c1ccccc1)c1ccccc1 ZINC000041690046 183217485 /nfs/dbraw/zinc/21/74/85/183217485.db2.gz CBAPXHGMERVCQO-IBGZPJMESA-N 1 0 314.449 2.902 40 5 DFBBRO COc1cccc2nc3c(cccc3C(=O)NCC[NH+](C)C)cc21 ZINC000005541365 257231571 /nfs/dbraw/zinc/23/15/71/257231571.db2.gz ANGFJJDSIPQARK-UHFFFAOYSA-N 1 0 323.396 2.688 40 5 DFBBRO CC(=O)N1CC[C@H](C[N@@H+](C)[C@@H](C)c2cc([N+](=O)[O-])ccc2C)C1 ZINC000195553373 323284329 /nfs/dbraw/zinc/28/43/29/323284329.db2.gz YITRCDXXCWDSGP-DZGCQCFKSA-N 1 0 319.405 2.764 40 5 DFBBRO COc1ccc([C@H](CO)[N@H+](C)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000083864181 192388436 /nfs/dbraw/zinc/38/84/36/192388436.db2.gz VSZOOHGGOWLTJW-KRWDZBQOSA-N 1 0 316.357 2.769 40 5 DFBBRO C[C@H]([NH2+]C[C@@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000006007601 181305680 /nfs/dbraw/zinc/30/56/80/181305680.db2.gz YJRADHWTWDJRKO-XJKSGUPXSA-N 1 0 316.357 2.685 40 5 DFBBRO CC[N+](C)(C)CCC(C(N)=O)(c1ccccc1)c1ccccc1 ZINC000001700052 425585659 /nfs/dbraw/zinc/58/56/59/425585659.db2.gz KFZMXOLSYABOSE-UHFFFAOYSA-O 1 0 311.449 2.944 40 5 in-man DFBBRO COc1ccc(OC[C@@H](O)C[N+]2(C)CCCC2)c(C(C)(C)C)c1 ZINC000226071274 426616769 /nfs/dbraw/zinc/61/67/69/426616769.db2.gz BEJSTAQLGMFKBA-HNNXBMFYSA-N 1 0 322.469 2.973 40 5 DFBBRO CN1CCc2c1[nH+]c(-c1ccc([N+](=O)[O-])cc1)c1c2N(C)CC1 ZINC000001616084 277187306 /nfs/dbraw/zinc/18/73/06/277187306.db2.gz LSEPAJZJDIHBAY-UHFFFAOYSA-N 1 0 310.357 2.641 40 5 DFBBRO CC[N@H+](C[C@H](O)COc1ccc([N+](=O)[O-])cc1)C1CCCCC1 ZINC000001473297 180869558 /nfs/dbraw/zinc/86/95/58/180869558.db2.gz SPBKKPJOGBBWHL-INIZCTEOSA-N 1 0 322.405 2.989 40 5 DFBBRO C[N+]1(CC[C@](O)(c2cccs2)c2ccccc2)CCOCC1 ZINC000001842660 180898417 /nfs/dbraw/zinc/89/84/17/180898417.db2.gz HJDYAOBDPZQHOD-GOSISDBHSA-N 1 0 318.462 2.851 40 5 in-man DFBBRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1cccc([N+](=O)[O-])c1 ZINC000013670699 425759458 /nfs/dbraw/zinc/75/94/58/425759458.db2.gz AKZZETJDPBWWOE-HNNXBMFYSA-N 1 0 319.405 2.979 40 5 DFBBRO COc1cc(N2C[C@H]3C[N@@H+]4CCCC[C@@H]4[C@@H]3C2)ccc1[N+](=O)[O-] ZINC000078303388 426164687 /nfs/dbraw/zinc/16/46/87/426164687.db2.gz DAZGMCGHBZIPNQ-BPLDGKMQSA-N 1 0 317.389 2.524 40 5 DFBBRO NC1=[NH+]N(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccc(F)cc2)C1 ZINC000222548542 295209992 /nfs/dbraw/zinc/20/99/92/295209992.db2.gz JTPZZJWNUHVCRW-AWEZNQCLSA-N 1 0 300.293 2.958 40 5 DFBBRO Cc1ccc(N2CCC[N@@H+](C3CCOCC3)CC2)c([N+](=O)[O-])c1 ZINC000080645851 426215839 /nfs/dbraw/zinc/21/58/39/426215839.db2.gz QNGGORKHJHLERO-UHFFFAOYSA-N 1 0 319.405 2.594 40 5 DFBBRO Cc1ccc([N+](=O)[O-])cc1[C@@H](C)[N@@H+]1CCC[C@@H](CCC(N)=O)C1 ZINC000195553333 323284305 /nfs/dbraw/zinc/28/43/05/323284305.db2.gz QSEVNJDWCBMFIJ-KGLIPLIRSA-N 1 0 319.405 2.942 40 5 DFBBRO CC[N+](C)(CC)CCC[C@H](C)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000004723006 181142585 /nfs/dbraw/zinc/14/25/85/181142585.db2.gz YXUAYPZTVHXYSJ-HRCADAONSA-N 1 0 309.474 2.817 40 5 DFBBRO CC[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1 ZINC000116128597 398758453 /nfs/dbraw/zinc/75/84/53/398758453.db2.gz VLJSJFKIGHYITE-UHFFFAOYSA-N 1 0 317.311 2.751 40 5 DFBBRO CC[N@H+](C[C@@H](O)COc1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000001473295 425580961 /nfs/dbraw/zinc/58/09/61/425580961.db2.gz ZDFNYMIILZNFRU-OAHLLOKOSA-N 1 0 322.405 2.989 40 5 DFBBRO C[NH+](C)CCc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001615717 425582714 /nfs/dbraw/zinc/58/27/14/425582714.db2.gz UFFNKVFOKCMFHD-UHFFFAOYSA-N 1 0 314.341 2.918 40 5 DFBBRO Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H](C)[N@@H+]1CCC[C@@H](C)C1 ZINC000013371997 425753972 /nfs/dbraw/zinc/75/39/72/425753972.db2.gz WVFRDXIHUPDJRX-YPMHNXCESA-N 1 0 305.378 2.962 40 5 DFBBRO O=C(NCCC[NH+]1CCCCCC1)c1cccc([N+](=O)[O-])c1 ZINC000013649498 425759114 /nfs/dbraw/zinc/75/91/14/425759114.db2.gz MFTKZUHXDMNFHI-UHFFFAOYSA-N 1 0 305.378 2.591 40 5 DFBBRO Cc1nc2cc([N+](=O)[O-])c([N+](=O)[O-])cc2n1C[NH+]1CCCCC1 ZINC000005337943 282054794 /nfs/dbraw/zinc/05/47/94/282054794.db2.gz GDXDOCSSAWSFNA-UHFFFAOYSA-N 1 0 319.321 2.605 40 5 DFBBRO [NH3+][C@@H](Cc1ccccc1)c1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1 ZINC000095534832 185379295 /nfs/dbraw/zinc/37/92/95/185379295.db2.gz PELAPVHVRSZGGE-AWEZNQCLSA-N 1 0 309.329 2.622 40 5 DFBBRO C/C=C1\C[N+]2(C)CC[C@]34c5ccccc5N[C@H]3[C@H](CO)[C@H]1C[C@@H]42 ZINC000005829875 181287491 /nfs/dbraw/zinc/28/74/91/181287491.db2.gz LKZQOCJBJKPRFV-ZRALJQDWSA-N 1 0 311.449 2.526 40 5 DFBBRO O=C(OCC[NH2+]CCc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000001710489 425584540 /nfs/dbraw/zinc/58/45/40/425584540.db2.gz SQLHQEZQEIVKRQ-UHFFFAOYSA-N 1 0 314.341 2.584 40 5 DFBBRO O=[N+]([O-])c1ccc(CC[N@@H+](CCO)Cc2ccsc2)cc1 ZINC000079350309 426192087 /nfs/dbraw/zinc/19/20/87/426192087.db2.gz YJZHAGKVVRBLHB-UHFFFAOYSA-N 1 0 306.387 2.693 40 5 DFBBRO Cn1nccc1[C@H]1CCC[N@H+](CCc2ccc([N+](=O)[O-])cc2)C1 ZINC000084303748 426236443 /nfs/dbraw/zinc/23/64/43/426236443.db2.gz UMCWDUBZQJJOCP-HNNXBMFYSA-N 1 0 314.389 2.750 40 5 DFBBRO CC[NH+](CC)C[C@@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1 ZINC000078934550 185131586 /nfs/dbraw/zinc/13/15/86/185131586.db2.gz PGKPVTLGBAHABR-AWEZNQCLSA-N 1 0 319.405 2.707 40 5 DFBBRO COc1ccc([C@@H](CO)[N@H+](C)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000083864183 192387616 /nfs/dbraw/zinc/38/76/16/192387616.db2.gz VSZOOHGGOWLTJW-QGZVFWFLSA-N 1 0 316.357 2.769 40 5 DFBBRO COc1ccc(C(=O)NCC[NH+](C)C)c2nc3ccccc3cc12 ZINC000005541370 257231565 /nfs/dbraw/zinc/23/15/65/257231565.db2.gz VYYGUDPHNMYNOZ-UHFFFAOYSA-N 1 0 323.396 2.688 40 5 DFBBRO CC[N@H+](C[C@H](O)COc1ccccc1[N+](=O)[O-])C1CCCCC1 ZINC000001473293 425581697 /nfs/dbraw/zinc/58/16/97/425581697.db2.gz ZDFNYMIILZNFRU-HNNXBMFYSA-N 1 0 322.405 2.989 40 5 DFBBRO O=[N+]([O-])c1ccc(C[NH2+]CCNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000008418789 425669090 /nfs/dbraw/zinc/66/90/90/425669090.db2.gz SAFLHXQNLMPXEB-UHFFFAOYSA-N 1 0 316.317 2.705 40 5 DFBBRO [NH3+][C@@H](Cc1ccccc1)c1nc(-c2ccc([N+](=O)[O-])cc2)n[nH]1 ZINC000095534842 185379416 /nfs/dbraw/zinc/37/94/16/185379416.db2.gz NOLNVMURYDUXPU-AWEZNQCLSA-N 1 0 309.329 2.622 40 5 DFBBRO CC[C@@H]1C[N@@+]2(C)CCc3cc(OC)c(OC)cc3[C@@H]2CC1=O ZINC000247694116 398404019 /nfs/dbraw/zinc/40/40/19/398404019.db2.gz YQACESCIPWFYQC-XFHNUULXSA-N 1 0 304.410 2.747 40 5 DFBBRO O=[N+]([O-])c1ccc(C[N+]23CCCC[C@@H]2[C@H](CO)CCC3)cc1 ZINC000004083595 181070504 /nfs/dbraw/zinc/07/05/04/181070504.db2.gz CGXROTBVPVPDTR-NADDXPSSSA-N 1 0 305.398 2.866 40 5 DFBBRO Cc1nc2ccc(NCC[NH+](C)C)c3c2n1c1ccccc1c3=O ZINC000005723877 282070911 /nfs/dbraw/zinc/07/09/11/282070911.db2.gz WTFFYWWTDRXKDI-UHFFFAOYSA-N 1 0 320.396 2.721 40 5 in-vivo DFBBRO C[N+]12CCCC[C@@H]1[C@H](CN1C(=O)c3ccccc3C1=O)CCC2 ZINC000001063797 398346926 /nfs/dbraw/zinc/34/69/26/398346926.db2.gz UMWVQFMDELFMHV-FYNSKXJZSA-N 1 0 313.421 2.692 40 5 biogenic,in-vitro DFBBRO C[NH+](C)CCCNC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000004269442 181089900 /nfs/dbraw/zinc/08/99/00/181089900.db2.gz CRYHDMVUAFTYFU-UHFFFAOYSA-N 1 0 317.345 2.536 40 5 DFBBRO CCC[N@H+](C)C[C@H]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2C)C1 ZINC000081361228 192257059 /nfs/dbraw/zinc/25/70/59/192257059.db2.gz RKBDOIZKDQCFCB-CQSZACIVSA-N 1 0 319.405 2.707 40 5 DFBBRO C[C@@H]([NH2+]C[C@@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000006007943 181305375 /nfs/dbraw/zinc/30/53/75/181305375.db2.gz YJRADHWTWDJRKO-CZUORRHYSA-N 1 0 316.357 2.685 40 5 DFBBRO C[C@@H]([NH2+]C[C@H](O)COc1ccc([N+](=O)[O-])cc1)c1ccccc1 ZINC000006007937 181305589 /nfs/dbraw/zinc/30/55/89/181305589.db2.gz YJRADHWTWDJRKO-CJNGLKHVSA-N 1 0 316.357 2.685 40 5 DFBBRO COc1cc(N2CCC3(CC2)CC[NH+](C)CC3)ccc1[N+](=O)[O-] ZINC000498050806 429326375 /nfs/dbraw/zinc/32/63/75/429326375.db2.gz FEPWQTGPHXVXRC-UHFFFAOYSA-N 1 0 319.405 2.916 40 5 DFBBRO Cc1csc(C2([NH2+]CCn3cc([N+](=O)[O-])cn3)CCCC2)n1 ZINC000083215579 185220073 /nfs/dbraw/zinc/22/00/73/185220073.db2.gz UFGPVCOHJUAXNJ-UHFFFAOYSA-N 1 0 321.406 2.615 40 5 DFBBRO C[N@+]12CCCC[C@H]1[C@H](COC(=O)c1ccccc1O)CCC2 ZINC000247695429 398404012 /nfs/dbraw/zinc/40/40/12/398404012.db2.gz ZOEVRBRMARFYMK-URLQWDBASA-O 1 0 304.410 2.958 40 5 biogenic,in-vitro DFBBRO O=C(NCC[NH2+]C1CCCCCC1)c1ccccc1[N+](=O)[O-] ZINC000195542975 201404383 /nfs/dbraw/zinc/40/43/83/201404383.db2.gz JFKAMSWKQIVMKK-UHFFFAOYSA-N 1 0 305.378 2.637 40 5 DFBBRO C[C@@H]1CCCN(C(=O)C[NH2+]C(C)(C)c2ccc([N+](=O)[O-])cc2)C1 ZINC000195550092 399184623 /nfs/dbraw/zinc/18/46/23/399184623.db2.gz OKEVFJBXDBAVNJ-CYBMUJFWSA-N 1 0 319.405 2.678 40 5 DFBBRO O=[N+]([O-])c1ccc(CN2CC[NH+]([C@@H]3C[C@H]4CC[C@@H]3C4)CC2)cc1 ZINC000001175544 425577034 /nfs/dbraw/zinc/57/70/34/425577034.db2.gz PGHIRDZUMYBGEF-LZLYRXPVSA-N 1 0 315.417 2.901 40 5 DFBBRO C[C@@H]1C[C@@H](C)C[NH+](CCCNC(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000010542866 425703669 /nfs/dbraw/zinc/70/36/69/425703669.db2.gz SVZXRZOSLHTCIN-ZIAGYGMSSA-N 1 0 319.405 2.693 40 5 DFBBRO [NH3+]Cc1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000199826670 426545020 /nfs/dbraw/zinc/54/50/20/426545020.db2.gz ZKKDSANVPMHWPQ-UHFFFAOYSA-N 1 0 305.721 2.959 40 5 DFBBRO