smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c([C@H](C)[NH2+]Cc2ncnn2C)cccc1[N+](=O)[O-] ZINC000095968758 185048028 /nfs/dbraw/zinc/04/80/28/185048028.db2.gz LUAHKWMMQGENLY-JTQLQIEISA-N 1 2 275.312 1.883 50 5 CDBALO O=[N+]([O-])c1ccc(OCC[NH+]2CCOCC2)cc1 ZINC000019850956 374807727 /nfs/dbraw/zinc/80/77/27/374807727.db2.gz BERKHGFFGHNCSO-UHFFFAOYSA-N 1 2 252.270 1.306 50 5 CDBALO C[N@H+](CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCC1 ZINC000096501987 529928418 /nfs/dbraw/zinc/92/84/18/529928418.db2.gz ZAZKJVSNTXEBGS-UHFFFAOYSA-N 1 2 298.364 1.853 50 5 CDBALO C[N@@H+](CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C1CCC1 ZINC000096501987 529928420 /nfs/dbraw/zinc/92/84/20/529928420.db2.gz ZAZKJVSNTXEBGS-UHFFFAOYSA-N 1 2 298.364 1.853 50 5 CDBALO C[C@H](CNc1ccncc1[N+](=O)[O-])[N@@H+]1CCOC[C@@H]1C ZINC000110587859 186304379 /nfs/dbraw/zinc/30/43/79/186304379.db2.gz XRCMNIMYAJWEJK-MNOVXSKESA-N 1 2 280.328 1.511 50 5 CDBALO C[C@H](CNc1ccncc1[N+](=O)[O-])[N@H+]1CCOC[C@@H]1C ZINC000110587859 186304381 /nfs/dbraw/zinc/30/43/81/186304381.db2.gz XRCMNIMYAJWEJK-MNOVXSKESA-N 1 2 280.328 1.511 50 5 CDBALO O=[N+]([O-])c1c(NCC[NH+]2CCOCC2)nc2sccn21 ZINC000023674504 359311695 /nfs/dbraw/zinc/31/16/95/359311695.db2.gz DNXODLWUWZEIEA-UHFFFAOYSA-N 1 2 297.340 1.048 50 5 CDBALO COc1cc(NC[C@H](C)[NH+]2CCOCC2)cc([N+](=O)[O-])c1 ZINC000084640115 483303665 /nfs/dbraw/zinc/30/36/65/483303665.db2.gz MKAFJPFQZNDKQD-NSHDSACASA-N 1 2 295.339 1.736 50 5 CDBALO Cc1cccc([N+](=O)[O-])c1NC(=O)C[NH+]1CCC(O)CC1 ZINC000025399229 362524314 /nfs/dbraw/zinc/52/43/14/362524314.db2.gz VFYYKLPPKIKHJM-UHFFFAOYSA-N 1 2 293.323 1.298 50 5 CDBALO C[C@@H]1C[N@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1C ZINC000292852716 362512750 /nfs/dbraw/zinc/51/27/50/362512750.db2.gz ABLMCCLXRADBSI-GHMZBOCLSA-N 1 2 298.364 1.709 50 5 CDBALO C[C@@H]1C[N@@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1C ZINC000292852716 362512755 /nfs/dbraw/zinc/51/27/55/362512755.db2.gz ABLMCCLXRADBSI-GHMZBOCLSA-N 1 2 298.364 1.709 50 5 CDBALO CNC(=O)[C@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])c(F)c1 ZINC000094774622 374846607 /nfs/dbraw/zinc/84/66/07/374846607.db2.gz ZHOCNZSGWMNOKB-CYBMUJFWSA-N 1 2 295.314 1.834 50 5 CDBALO CNC(=O)[C@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])c(F)c1 ZINC000094774622 374846612 /nfs/dbraw/zinc/84/66/12/374846612.db2.gz ZHOCNZSGWMNOKB-CYBMUJFWSA-N 1 2 295.314 1.834 50 5 CDBALO Cc1cc(C(=O)NCCCn2cc[nH+]c2)ccc1[N+](=O)[O-] ZINC000002729688 375303000 /nfs/dbraw/zinc/30/30/00/375303000.db2.gz ZLESHAUNJDFPKM-UHFFFAOYSA-N 1 2 288.307 1.920 50 5 CDBALO O=[N+]([O-])c1ccc([C@H](O)CC[NH+]2CCOCC2)cc1 ZINC000031912171 375852323 /nfs/dbraw/zinc/85/23/23/375852323.db2.gz NJUXTAFGCSOFLR-CYBMUJFWSA-N 1 2 266.297 1.351 50 5 CDBALO O=[N+]([O-])c1cccc(OCCOCC[NH+]2CCOCC2)c1 ZINC000020639407 171269231 /nfs/dbraw/zinc/26/92/31/171269231.db2.gz NRTOSCDPJBDPRP-UHFFFAOYSA-N 1 2 296.323 1.322 50 5 CDBALO COc1ccc(Nc2nc(NN)[nH+]c(C)c2[N+](=O)[O-])cc1 ZINC000013477246 365446512 /nfs/dbraw/zinc/44/65/12/365446512.db2.gz DMUBBAGWJVZYLF-UHFFFAOYSA-N 1 2 290.283 1.153 50 5 CDBALO O=[N+]([O-])c1cccnc1N[C@@H]1CCC[N@H+](CCF)C1 ZINC000585092396 930921258 /nfs/dbraw/zinc/92/12/58/930921258.db2.gz UUSAMCGPFFJRCJ-SNVBAGLBSA-N 1 2 268.292 1.836 50 5 CDBALO O=[N+]([O-])c1cccnc1N[C@@H]1CCC[N@@H+](CCF)C1 ZINC000585092396 930921268 /nfs/dbraw/zinc/92/12/68/930921268.db2.gz UUSAMCGPFFJRCJ-SNVBAGLBSA-N 1 2 268.292 1.836 50 5 CDBALO C[NH+]1CCN(Cc2ccc(O)c([N+](=O)[O-])c2)CC1 ZINC000019608755 374763116 /nfs/dbraw/zinc/76/31/16/374763116.db2.gz WITWBEOHGAFFOA-UHFFFAOYSA-N 1 2 251.286 1.048 50 5 CDBALO C[C@H]1[C@@H]2CCC[N@@H+]2CCN1Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000022078412 342088995 /nfs/dbraw/zinc/08/89/95/342088995.db2.gz FTITUJQJYXKYKM-AAEUAGOBSA-N 1 2 291.351 1.969 50 5 CDBALO C[C@H]1[C@@H]2CCC[N@H+]2CCN1Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000022078412 342088996 /nfs/dbraw/zinc/08/89/96/342088996.db2.gz FTITUJQJYXKYKM-AAEUAGOBSA-N 1 2 291.351 1.969 50 5 CDBALO O=C(NCCCn1cc[nH+]c1)c1ccc([N+](=O)[O-])s1 ZINC000005268867 170081498 /nfs/dbraw/zinc/08/14/98/170081498.db2.gz CYSSECGGKUJSTI-UHFFFAOYSA-N 1 2 280.309 1.673 50 5 CDBALO Cc1nn(CC(=O)Nc2cc[nH+]c(C)c2)c(C)c1[N+](=O)[O-] ZINC000010215435 379622251 /nfs/dbraw/zinc/62/22/51/379622251.db2.gz PQRCEKCWUBYEGB-UHFFFAOYSA-N 1 2 289.295 1.750 50 5 CDBALO Cc1cc([N+](=O)[O-])c(N2CC[NH+](C)CC2)c([N+](=O)[O-])c1 ZINC000005127656 390901117 /nfs/dbraw/zinc/90/11/17/390901117.db2.gz NJXITFHBFPJCER-UHFFFAOYSA-N 1 2 280.284 1.563 50 5 CDBALO C[NH+](C)c1ccc(Nc2ncc([N+](=O)[O-])c(N)n2)cc1 ZINC000071285410 176109846 /nfs/dbraw/zinc/10/98/46/176109846.db2.gz QWBXRGVOEVDECT-UHFFFAOYSA-N 1 2 274.284 1.777 50 5 CDBALO Cn1c[nH+]c(Cn2cc(Br)c([N+](=O)[O-])n2)c1 ZINC000585118870 362037994 /nfs/dbraw/zinc/03/79/94/362037994.db2.gz GFODZGGDRVCGSG-UHFFFAOYSA-N 1 2 286.089 1.336 50 5 CDBALO COC(=O)[C@@H]1C[C@H](Oc2ccc([N+](=O)[O-])c(C)c2)C[NH2+]1 ZINC000014632584 359070024 /nfs/dbraw/zinc/07/00/24/359070024.db2.gz MMEVBSVPDGQZTR-QWRGUYRKSA-N 1 2 280.280 1.186 50 5 CDBALO C[C@@H](CNC(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000029957879 260139264 /nfs/dbraw/zinc/13/92/64/260139264.db2.gz ABPSBRQIXBWAHW-NSHDSACASA-N 1 2 293.323 1.045 50 5 CDBALO Cc1nn(C[NH+]2CCC3(CC2)OCCO3)c(C)c1[N+](=O)[O-] ZINC000026609841 374254506 /nfs/dbraw/zinc/25/45/06/374254506.db2.gz LNAHUGJFELHSRB-UHFFFAOYSA-N 1 2 296.327 1.205 50 5 CDBALO CC[NH+]1CCN(c2ccc(C(C)=O)cc2[N+](=O)[O-])CC1 ZINC000008055330 279373566 /nfs/dbraw/zinc/37/35/66/279373566.db2.gz SWGRTKRHFGUCKL-UHFFFAOYSA-N 1 2 277.324 1.939 50 5 CDBALO Cc1cc(OCC[NH+]2CCN(C)CC2)ccc1[N+](=O)[O-] ZINC000020117879 356526318 /nfs/dbraw/zinc/52/63/18/356526318.db2.gz ZSFOKJYVTQSSKV-UHFFFAOYSA-N 1 2 279.340 1.529 50 5 CDBALO C[NH+]1CCN(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000003902512 375811634 /nfs/dbraw/zinc/81/16/34/375811634.db2.gz KJIHJAQOCVEQMV-UHFFFAOYSA-N 1 2 295.368 1.044 50 5 CDBALO Cc1nn(C)c(NC[C@H](C)[N@@H+]2CCOC[C@H]2C)c1[N+](=O)[O-] ZINC000245344198 378071738 /nfs/dbraw/zinc/07/17/38/378071738.db2.gz YAMKWBNXDRIVPK-VHSXEESVSA-N 1 2 297.359 1.158 50 5 CDBALO Cc1nn(C)c(NC[C@H](C)[N@H+]2CCOC[C@H]2C)c1[N+](=O)[O-] ZINC000245344198 378071740 /nfs/dbraw/zinc/07/17/40/378071740.db2.gz YAMKWBNXDRIVPK-VHSXEESVSA-N 1 2 297.359 1.158 50 5 CDBALO CN1CC[NH+](CCOc2cccc([N+](=O)[O-])c2)CC1 ZINC000004868846 170034274 /nfs/dbraw/zinc/03/42/74/170034274.db2.gz MZWDLVGMOCMFGR-UHFFFAOYSA-N 1 2 265.313 1.221 50 5 CDBALO O=C(OCC[NH+]1CCOCC1)c1cccc([N+](=O)[O-])c1 ZINC000019331213 374719436 /nfs/dbraw/zinc/71/94/36/374719436.db2.gz OTBNMAAXJXOFLU-UHFFFAOYSA-N 1 2 280.280 1.084 50 5 CDBALO CS(=O)(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000020666763 171269425 /nfs/dbraw/zinc/26/94/25/171269425.db2.gz NFFJVDNGUYBEIE-UHFFFAOYSA-N 1 2 267.266 1.184 50 5 CDBALO NC(CCO)=[NH+]OCc1c(F)cc([N+](=O)[O-])cc1F ZINC000408518586 359909271 /nfs/dbraw/zinc/90/92/71/359909271.db2.gz OYBIQHPYTSVYBE-UHFFFAOYSA-N 1 2 275.211 1.254 50 5 CDBALO O=[N+]([O-])c1ccccc1OCCOCC[NH+]1CCOCC1 ZINC000019637748 170833284 /nfs/dbraw/zinc/83/32/84/170833284.db2.gz SJSNLIURYBPPED-UHFFFAOYSA-N 1 2 296.323 1.322 50 5 CDBALO O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1CNc1cccc[nH+]1 ZINC000023224751 358356035 /nfs/dbraw/zinc/35/60/35/358356035.db2.gz IJOXZDVXUCYFAJ-UHFFFAOYSA-N 1 2 298.258 1.655 50 5 CDBALO O=[N+]([O-])c1cnc2c(c1)C[N@@H+](Cc1c[nH]cn1)CC2 ZINC000390833629 374851577 /nfs/dbraw/zinc/85/15/77/374851577.db2.gz KNJTURSGOQWFJP-UHFFFAOYSA-N 1 2 259.269 1.271 50 5 CDBALO O=[N+]([O-])c1cnc2c(c1)C[N@H+](Cc1c[nH]cn1)CC2 ZINC000390833629 374851582 /nfs/dbraw/zinc/85/15/82/374851582.db2.gz KNJTURSGOQWFJP-UHFFFAOYSA-N 1 2 259.269 1.271 50 5 CDBALO COc1cc2c(cc1OC)[C@@H](C[N+](=O)[O-])[N@H+](C)CC2 ZINC000020112916 286259722 /nfs/dbraw/zinc/25/97/22/286259722.db2.gz LKCPVTREMUUIHN-LLVKDONJSA-N 1 2 266.297 1.510 50 5 biogenic CDBALO COc1cc2c(cc1OC)[C@@H](C[N+](=O)[O-])[N@@H+](C)CC2 ZINC000020112916 286259726 /nfs/dbraw/zinc/25/97/26/286259726.db2.gz LKCPVTREMUUIHN-LLVKDONJSA-N 1 2 266.297 1.510 50 5 biogenic CDBALO C[C@@H](CO)[NH+]1CCN(c2sccc2[N+](=O)[O-])CC1 ZINC000095986644 185056809 /nfs/dbraw/zinc/05/68/09/185056809.db2.gz OFTROAPOZPVTGJ-VIFPVBQESA-N 1 2 271.342 1.159 50 5 CDBALO Cc1ccc(OCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000020118485 374847318 /nfs/dbraw/zinc/84/73/18/374847318.db2.gz JPHFEZWRIOJKCT-UHFFFAOYSA-N 1 2 266.297 1.614 50 5 CDBALO Cc1c([C@@H](C)[NH2+]Cc2ncnn2C)cccc1[N+](=O)[O-] ZINC000095968757 185047464 /nfs/dbraw/zinc/04/74/64/185047464.db2.gz LUAHKWMMQGENLY-SNVBAGLBSA-N 1 2 275.312 1.883 50 5 CDBALO C[C@H]1[C@H]2CCC[N@@H+]2CCN1Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000022078419 342088880 /nfs/dbraw/zinc/08/88/80/342088880.db2.gz FTITUJQJYXKYKM-WCQYABFASA-N 1 2 291.351 1.969 50 5 CDBALO C[C@H]1[C@H]2CCC[N@H+]2CCN1Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000022078419 342088881 /nfs/dbraw/zinc/08/88/81/342088881.db2.gz FTITUJQJYXKYKM-WCQYABFASA-N 1 2 291.351 1.969 50 5 CDBALO C[C@@H]1[C@@H]2CCC[N@@H+]2CCN1Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000022078410 342088978 /nfs/dbraw/zinc/08/89/78/342088978.db2.gz FTITUJQJYXKYKM-YPMHNXCESA-N 1 2 291.351 1.969 50 5 CDBALO C[C@@H]1[C@@H]2CCC[N@H+]2CCN1Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000022078410 342088979 /nfs/dbraw/zinc/08/89/79/342088979.db2.gz FTITUJQJYXKYKM-YPMHNXCESA-N 1 2 291.351 1.969 50 5 CDBALO O=C(NCCCn1cc[nH+]c1)c1ccccc1[N+](=O)[O-] ZINC000002742002 362549205 /nfs/dbraw/zinc/54/92/05/362549205.db2.gz GXMMZQQPIRTVFC-UHFFFAOYSA-N 1 2 274.280 1.611 50 5 CDBALO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@H](O)C2)ccc1O ZINC000016662693 356444799 /nfs/dbraw/zinc/44/47/99/356444799.db2.gz PGWIVESVDPNWPU-JTQLQIEISA-N 1 2 252.270 1.257 50 5 CDBALO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@H](O)C2)ccc1O ZINC000016662693 356444801 /nfs/dbraw/zinc/44/48/01/356444801.db2.gz PGWIVESVDPNWPU-JTQLQIEISA-N 1 2 252.270 1.257 50 5 CDBALO O=C(NCCCn1cc[nH+]c1)c1cccc([N+](=O)[O-])c1 ZINC000013533745 357117766 /nfs/dbraw/zinc/11/77/66/357117766.db2.gz BOENZJLHLMXPPE-UHFFFAOYSA-N 1 2 274.280 1.611 50 5 CDBALO C[C@H](CNc1ccncc1[N+](=O)[O-])[N@@H+]1CCOC[C@H]1C ZINC000245344123 378072887 /nfs/dbraw/zinc/07/28/87/378072887.db2.gz XRCMNIMYAJWEJK-GHMZBOCLSA-N 1 2 280.328 1.511 50 5 CDBALO C[C@H](CNc1ccncc1[N+](=O)[O-])[N@H+]1CCOC[C@H]1C ZINC000245344123 378072892 /nfs/dbraw/zinc/07/28/92/378072892.db2.gz XRCMNIMYAJWEJK-GHMZBOCLSA-N 1 2 280.328 1.511 50 5 CDBALO CCOC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000003322130 375645593 /nfs/dbraw/zinc/64/55/93/375645593.db2.gz GSZHWCWKYHLXHO-UHFFFAOYSA-N 1 2 261.237 1.957 50 5 CDBALO C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@]2(CCOC2)O1 ZINC000366264314 288219952 /nfs/dbraw/zinc/21/99/52/288219952.db2.gz DIUFJAYKTWCHIX-IUODEOHRSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@]2(CCOC2)O1 ZINC000366264314 288219953 /nfs/dbraw/zinc/21/99/53/288219953.db2.gz DIUFJAYKTWCHIX-IUODEOHRSA-N 1 2 292.335 1.975 50 5 CDBALO CNC(=O)[C@@H]1CCCC[N@@H+]1Cc1ccc([N+](=O)[O-])c(F)c1 ZINC000094774621 374846173 /nfs/dbraw/zinc/84/61/73/374846173.db2.gz ZHOCNZSGWMNOKB-ZDUSSCGKSA-N 1 2 295.314 1.834 50 5 CDBALO CNC(=O)[C@@H]1CCCC[N@H+]1Cc1ccc([N+](=O)[O-])c(F)c1 ZINC000094774621 374846178 /nfs/dbraw/zinc/84/61/78/374846178.db2.gz ZHOCNZSGWMNOKB-ZDUSSCGKSA-N 1 2 295.314 1.834 50 5 CDBALO O=[N+]([O-])c1ccc(NCCNc2cccc[nH+]2)nc1 ZINC000036874853 363284188 /nfs/dbraw/zinc/28/41/88/363284188.db2.gz CECNMTSGNWVNDU-UHFFFAOYSA-N 1 2 259.269 1.909 50 5 CDBALO O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CNc1cccc[nH+]1 ZINC000027520419 373603032 /nfs/dbraw/zinc/60/30/32/373603032.db2.gz NWBBNPLZCHDAEA-UHFFFAOYSA-N 1 2 298.258 1.655 50 5 CDBALO CC[N@H+](CC(=O)NC1CC1)Cc1cccc([N+](=O)[O-])c1 ZINC000036395369 362059737 /nfs/dbraw/zinc/05/97/37/362059737.db2.gz TYMMJQVSHAZARM-UHFFFAOYSA-N 1 2 277.324 1.695 50 5 CDBALO CC[N@@H+](CC(=O)NC1CC1)Cc1cccc([N+](=O)[O-])c1 ZINC000036395369 362059741 /nfs/dbraw/zinc/05/97/41/362059741.db2.gz TYMMJQVSHAZARM-UHFFFAOYSA-N 1 2 277.324 1.695 50 5 CDBALO C[NH+]1CCN(C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000019403799 374168505 /nfs/dbraw/zinc/16/85/05/374168505.db2.gz WIHBBMZVICMMFL-UHFFFAOYSA-N 1 2 283.715 1.636 50 5 CDBALO COc1cc(NC[C@@H](C)[NH+]2CCOCC2)cc([N+](=O)[O-])c1 ZINC000084640116 483303783 /nfs/dbraw/zinc/30/37/83/483303783.db2.gz MKAFJPFQZNDKQD-LLVKDONJSA-N 1 2 295.339 1.736 50 5 CDBALO COc1cc(CN2CC[NH+](C)CC2)cc([N+](=O)[O-])c1O ZINC000019537138 367948876 /nfs/dbraw/zinc/94/88/76/367948876.db2.gz OFXZTMZBLFXEAC-UHFFFAOYSA-N 1 2 281.312 1.056 50 5 CDBALO CC(=O)N1CC[NH+](C/C=C/c2ccccc2[N+](=O)[O-])CC1 ZINC000019634300 374766238 /nfs/dbraw/zinc/76/62/38/374766238.db2.gz OQGOZEUKJCLPBS-GQCTYLIASA-N 1 2 289.335 1.772 50 5 CDBALO C[C@H](CNC(=O)c1ccccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000029957881 260139285 /nfs/dbraw/zinc/13/92/85/260139285.db2.gz ABPSBRQIXBWAHW-LLVKDONJSA-N 1 2 293.323 1.045 50 5 CDBALO COC[C@H]1C[N@H+](Cc2ccc(C)c([N+](=O)[O-])c2)CCO1 ZINC000093528492 362313529 /nfs/dbraw/zinc/31/35/29/362313529.db2.gz NQGNNVKODYLLRQ-CYBMUJFWSA-N 1 2 280.324 1.750 50 5 CDBALO COC[C@H]1C[N@@H+](Cc2ccc(C)c([N+](=O)[O-])c2)CCO1 ZINC000093528492 362313530 /nfs/dbraw/zinc/31/35/30/362313530.db2.gz NQGNNVKODYLLRQ-CYBMUJFWSA-N 1 2 280.324 1.750 50 5 CDBALO COC(=O)c1cc([N+](=O)[O-])c(/C=C/[NH+](C)C)s1 ZINC000012877877 363841325 /nfs/dbraw/zinc/84/13/25/363841325.db2.gz YSHILLYVPDPIQF-SNAWJCMRSA-N 1 2 256.283 1.975 50 5 CDBALO CC1(C)[C@H]([N+](=O)[O-])C[NH+](Cc2ccccc2)C[C@H]1[N+](=O)[O-] ZINC000055002741 373758860 /nfs/dbraw/zinc/75/88/60/373758860.db2.gz CHKBIURCLZRTMT-CHWSQXEVSA-N 1 2 293.323 1.819 50 5 CDBALO CN(Cc1cccc([N+](=O)[O-])c1)c1[nH+]cnc2c1cnn2C ZINC000025581202 362795303 /nfs/dbraw/zinc/79/53/03/362795303.db2.gz NIUMNGDFIIJQEK-UHFFFAOYSA-N 1 2 298.306 1.908 50 5 CDBALO C[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(O)CC1 ZINC000023993313 359526963 /nfs/dbraw/zinc/52/69/63/359526963.db2.gz NXYOSWIJHCBKKB-SNVBAGLBSA-N 1 2 293.323 1.379 50 5 CDBALO C[C@@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@]2(CCOC2)O1 ZINC000366264312 362942534 /nfs/dbraw/zinc/94/25/34/362942534.db2.gz DIUFJAYKTWCHIX-DOMZBBRYSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@]2(CCOC2)O1 ZINC000366264312 362942538 /nfs/dbraw/zinc/94/25/38/362942538.db2.gz DIUFJAYKTWCHIX-DOMZBBRYSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@]1(C(N)=O)CCCC[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000185894750 140049213 /nfs/dbraw/zinc/04/92/13/140049213.db2.gz DYJRIJUUJPBEQU-CQSZACIVSA-N 1 2 277.324 1.825 50 5 CDBALO C[C@]1(C(N)=O)CCCC[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000185894750 140049214 /nfs/dbraw/zinc/04/92/14/140049214.db2.gz DYJRIJUUJPBEQU-CQSZACIVSA-N 1 2 277.324 1.825 50 5 CDBALO C[C@@H]1OCC[C@@]12C[N@H+](Cc1cccc([N+](=O)[O-])c1)CCO2 ZINC000280520182 374999816 /nfs/dbraw/zinc/99/98/16/374999816.db2.gz RUUBJRNFDVDGFS-SWLSCSKDSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@@H]1OCC[C@@]12C[N@@H+](Cc1cccc([N+](=O)[O-])c1)CCO2 ZINC000280520182 374999819 /nfs/dbraw/zinc/99/98/19/374999819.db2.gz RUUBJRNFDVDGFS-SWLSCSKDSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@@H]1OCC[C@]12C[N@H+](Cc1cccc([N+](=O)[O-])c1)CCO2 ZINC000280520186 375000814 /nfs/dbraw/zinc/00/08/14/375000814.db2.gz RUUBJRNFDVDGFS-WFASDCNBSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@@H]1OCC[C@]12C[N@@H+](Cc1cccc([N+](=O)[O-])c1)CCO2 ZINC000280520186 375000824 /nfs/dbraw/zinc/00/08/24/375000824.db2.gz RUUBJRNFDVDGFS-WFASDCNBSA-N 1 2 292.335 1.975 50 5 CDBALO NC(=O)c1ccc(NCCCn2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000006510424 170208692 /nfs/dbraw/zinc/20/86/92/170208692.db2.gz MYIOVXPCALZPKE-UHFFFAOYSA-N 1 2 289.295 1.392 50 5 CDBALO Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1[N+](=O)[O-] ZINC000019892190 374822568 /nfs/dbraw/zinc/82/25/68/374822568.db2.gz DYQYWORUNRWKRG-UHFFFAOYSA-N 1 2 263.297 1.291 50 5 CDBALO CCOC1=CN(c2ccncc2[N+](=O)[O-])NC[NH+]=C1 ZINC000004868873 170034234 /nfs/dbraw/zinc/03/42/34/170034234.db2.gz HUEQMBVPUJTGPG-UHFFFAOYSA-N 1 2 263.257 1.221 50 5 CDBALO O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1C[NH+]1CCCCC1 ZINC000019346344 374721883 /nfs/dbraw/zinc/72/18/83/374721883.db2.gz CGYBICLOHDTLAD-UHFFFAOYSA-N 1 2 289.291 1.634 50 5 CDBALO Cc1c(C(=O)N2CC[NH+](C)CC2)cccc1[N+](=O)[O-] ZINC000019607136 170829673 /nfs/dbraw/zinc/82/96/73/170829673.db2.gz NJDOSXHNWUATAD-UHFFFAOYSA-N 1 2 263.297 1.291 50 5 CDBALO COc1ccc(NC(=O)C[NH+]2CCCC2)c([N+](=O)[O-])c1 ZINC000004832215 170026092 /nfs/dbraw/zinc/02/60/92/170026092.db2.gz VFQHIHJNVBGYTO-UHFFFAOYSA-N 1 2 279.296 1.638 50 5 CDBALO Cc1cc(NC[C@@H](O)c2ccc([N+](=O)[O-])cc2)nc[nH+]1 ZINC000058161106 175608961 /nfs/dbraw/zinc/60/89/61/175608961.db2.gz JVMKENZEYFBPHC-GFCCVEGCSA-N 1 2 274.280 1.839 50 5 CDBALO C[NH+](C)/C=C1/CCN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000029763904 393219060 /nfs/dbraw/zinc/21/90/60/393219060.db2.gz DMEHJAKXNVOKBN-KTKRTIGZSA-N 1 2 261.281 1.777 50 5 CDBALO O=c1oc2cc([N+](=O)[O-])ccc2n1CNc1cccc[nH+]1 ZINC000005649148 363387414 /nfs/dbraw/zinc/38/74/14/363387414.db2.gz GAQWVAHGHWAWPH-UHFFFAOYSA-N 1 2 286.247 1.967 50 5 CDBALO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@H](CO)C2)ccc1O ZINC000023280482 358657041 /nfs/dbraw/zinc/65/70/41/358657041.db2.gz YWVCIBCGNOKLKZ-NSHDSACASA-N 1 2 266.297 1.505 50 5 CDBALO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@H](CO)C2)ccc1O ZINC000023280482 358657042 /nfs/dbraw/zinc/65/70/42/358657042.db2.gz YWVCIBCGNOKLKZ-NSHDSACASA-N 1 2 266.297 1.505 50 5 CDBALO C[NH+]1CCN(Cc2cc(O)ccc2[N+](=O)[O-])CC1 ZINC000019608817 393121777 /nfs/dbraw/zinc/12/17/77/393121777.db2.gz YJDIRYPVQLQGHR-UHFFFAOYSA-N 1 2 251.286 1.048 50 5 CDBALO C[C@H]1OCC[C@@]12C[N@H+](Cc1cccc([N+](=O)[O-])c1)CCO2 ZINC000280520178 375000167 /nfs/dbraw/zinc/00/01/67/375000167.db2.gz RUUBJRNFDVDGFS-IUODEOHRSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@H]1OCC[C@@]12C[N@@H+](Cc1cccc([N+](=O)[O-])c1)CCO2 ZINC000280520178 375000170 /nfs/dbraw/zinc/00/01/70/375000170.db2.gz RUUBJRNFDVDGFS-IUODEOHRSA-N 1 2 292.335 1.975 50 5 CDBALO CC(C)Oc1ccc([N+](=O)[O-])cc1C[NH2+]C1(C(N)=O)CC1 ZINC000095466731 184995224 /nfs/dbraw/zinc/99/52/24/184995224.db2.gz BFMOEJFMLYRMBV-UHFFFAOYSA-N 1 2 293.323 1.490 50 5 CDBALO O=[N+]([O-])c1cccc(-c2nnn(C[NH+]3CCCCC3)n2)c1 ZINC000020446759 171206704 /nfs/dbraw/zinc/20/67/04/171206704.db2.gz JWXJUMLCPRGAOM-UHFFFAOYSA-N 1 2 288.311 1.692 50 5 CDBALO CC[N@H+](CC(=O)NC1CC1)Cc1ccccc1[N+](=O)[O-] ZINC000097679533 356235077 /nfs/dbraw/zinc/23/50/77/356235077.db2.gz WCFSQHNGXSKPLX-UHFFFAOYSA-N 1 2 277.324 1.695 50 5 CDBALO CC[N@@H+](CC(=O)NC1CC1)Cc1ccccc1[N+](=O)[O-] ZINC000097679533 356235080 /nfs/dbraw/zinc/23/50/80/356235080.db2.gz WCFSQHNGXSKPLX-UHFFFAOYSA-N 1 2 277.324 1.695 50 5 CDBALO Cn1cnc([N+](=O)[O-])c1N1CCN(c2cccc[nH+]2)CC1 ZINC000008317474 376566510 /nfs/dbraw/zinc/56/65/10/376566510.db2.gz FXHDPCMPAMJAMZ-UHFFFAOYSA-N 1 2 288.311 1.050 50 5 CDBALO C[NH+](C)c1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)C2)cc1 ZINC000000297134 169600561 /nfs/dbraw/zinc/60/05/61/169600561.db2.gz OHWVTHZEJBUEKL-UHFFFAOYSA-N 1 2 297.336 1.081 50 5 CDBALO O=[N+]([O-])c1cccnc1NC1CC([NH+]2CCOCC2)C1 ZINC000585092089 362012432 /nfs/dbraw/zinc/01/24/32/362012432.db2.gz DUFVGJMWRDAVNB-UHFFFAOYSA-N 1 2 278.312 1.265 50 5 CDBALO CCOC[C@@H](O)Cn1cc[nH+]c1-c1ccc([N+](=O)[O-])cc1 ZINC000193805665 358499954 /nfs/dbraw/zinc/49/99/54/358499954.db2.gz JIFUQWTWCZEUND-ZDUSSCGKSA-N 1 2 291.307 1.856 50 5 CDBALO C[NH+]1CCN(C(=O)c2cc([N+](=O)[O-])ccc2Cl)CC1 ZINC000019404404 374174099 /nfs/dbraw/zinc/17/40/99/374174099.db2.gz CPWZLBPJLKSCCN-UHFFFAOYSA-N 1 2 283.715 1.636 50 5 CDBALO C[C@H](CO)[NH+]1CCN(c2sccc2[N+](=O)[O-])CC1 ZINC000095986645 375048425 /nfs/dbraw/zinc/04/84/25/375048425.db2.gz OFTROAPOZPVTGJ-SECBINFHSA-N 1 2 271.342 1.159 50 5 CDBALO CCOC[C@H](O)Cn1cc[nH+]c1-c1ccc([N+](=O)[O-])cc1 ZINC000193805645 358499493 /nfs/dbraw/zinc/49/94/93/358499493.db2.gz JIFUQWTWCZEUND-CYBMUJFWSA-N 1 2 291.307 1.856 50 5 CDBALO CCCNC(=O)C[N@H+](CC)Cc1ccccc1[N+](=O)[O-] ZINC000097679534 356236111 /nfs/dbraw/zinc/23/61/11/356236111.db2.gz KRDNLYLMVUEGBP-UHFFFAOYSA-N 1 2 279.340 1.943 50 5 CDBALO CCCNC(=O)C[N@@H+](CC)Cc1ccccc1[N+](=O)[O-] ZINC000097679534 356236115 /nfs/dbraw/zinc/23/61/15/356236115.db2.gz KRDNLYLMVUEGBP-UHFFFAOYSA-N 1 2 279.340 1.943 50 5 CDBALO O=[N+]([O-])c1ccc(N2CCOCC2)cc1-n1cc[nH+]c1 ZINC000010006602 296506632 /nfs/dbraw/zinc/50/66/32/296506632.db2.gz SFZRZYUIGSVIEE-UHFFFAOYSA-N 1 2 274.280 1.617 50 5 CDBALO O=[N+]([O-])c1ccccc1OC[C@H](O)Cn1cc[nH+]c1 ZINC000096009529 185064543 /nfs/dbraw/zinc/06/45/43/185064543.db2.gz FOSGHMMAEBMIFR-SNVBAGLBSA-N 1 2 263.253 1.231 50 5 CDBALO COc1cc(C[N@@H+]2CCC[C@H](O)C2)cc([N+](=O)[O-])c1O ZINC000016310454 370106586 /nfs/dbraw/zinc/10/65/86/370106586.db2.gz ZZCQBVDHHFPMKV-JTQLQIEISA-N 1 2 282.296 1.266 50 5 CDBALO COc1cc(C[N@H+]2CCC[C@H](O)C2)cc([N+](=O)[O-])c1O ZINC000016310454 370106590 /nfs/dbraw/zinc/10/65/90/370106590.db2.gz ZZCQBVDHHFPMKV-JTQLQIEISA-N 1 2 282.296 1.266 50 5 CDBALO CN(C(=O)C[NH+]1CCC(O)CC1)c1ccc([N+](=O)[O-])cc1 ZINC000022060659 171351740 /nfs/dbraw/zinc/35/17/40/171351740.db2.gz RANNSSFVWLNSKE-UHFFFAOYSA-N 1 2 293.323 1.014 50 5 CDBALO O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cc[nH+]cc2)cc1 ZINC000000221738 275037383 /nfs/dbraw/zinc/03/73/83/275037383.db2.gz VMGWRBFEMCOCIV-UHFFFAOYSA-N 1 2 279.277 1.791 50 5 CDBALO C[C@H]1C[NH+](Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000024574138 278436091 /nfs/dbraw/zinc/43/60/91/278436091.db2.gz BRDUDGLBRLNKFN-UWVGGRQHSA-N 1 2 293.323 1.303 50 5 CDBALO CC[N@H+](C)CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000097085889 567904220 /nfs/dbraw/zinc/90/42/20/567904220.db2.gz KCTLKQLEVCXPGP-UHFFFAOYSA-N 1 2 272.326 1.320 50 5 CDBALO CC[N@@H+](C)CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000097085889 567904221 /nfs/dbraw/zinc/90/42/21/567904221.db2.gz KCTLKQLEVCXPGP-UHFFFAOYSA-N 1 2 272.326 1.320 50 5 CDBALO O=[N+]([O-])c1ccc(N2CC[NH+](CCO)CC2)c(Cl)c1 ZINC000019735910 368599658 /nfs/dbraw/zinc/59/96/58/368599658.db2.gz CSOGHWZVDGBXNY-UHFFFAOYSA-N 1 2 285.731 1.363 50 5 CDBALO COc1cnc(OC)c([N+](=O)[O-])c1/C=C/[NH+](C)C ZINC000090555568 180003832 /nfs/dbraw/zinc/00/38/32/180003832.db2.gz RJNULHIDFOCAIN-AATRIKPKSA-N 1 2 253.258 1.539 50 5 CDBALO CC[NH+]1CCN(Cc2ccc(O)c([N+](=O)[O-])c2)CC1 ZINC000019608683 374763212 /nfs/dbraw/zinc/76/32/12/374763212.db2.gz SXMPDLXIWDMVBH-UHFFFAOYSA-N 1 2 265.313 1.438 50 5 CDBALO Cn1cc[nH+]c1CN1CCc2ccc([N+](=O)[O-])cc21 ZINC000182748280 391834232 /nfs/dbraw/zinc/83/42/32/391834232.db2.gz JIEHUPADNXRHDF-UHFFFAOYSA-N 1 2 258.281 1.891 50 5 CDBALO Cc1ccc([N+](=O)[O-])c(NC[C@@H](O)C[NH+]2CCOCC2)c1 ZINC000088698900 366178307 /nfs/dbraw/zinc/17/83/07/366178307.db2.gz CXHLMFUFFOFUOI-GFCCVEGCSA-N 1 2 295.339 1.008 50 5 CDBALO C[NH+]1CCN(C(=O)c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000019606666 374758227 /nfs/dbraw/zinc/75/82/27/374758227.db2.gz ZPZXZRXLVFNFIR-UHFFFAOYSA-N 1 2 283.715 1.636 50 5 CDBALO O=[N+]([O-])c1cccc(-n2nnnc2C[NH+]2CCCCC2)c1 ZINC000004907290 170039546 /nfs/dbraw/zinc/03/95/46/170039546.db2.gz MIMIBEIPNCGTMI-UHFFFAOYSA-N 1 2 288.311 1.556 50 5 CDBALO CNc1ccc(Nc2c([N+](=O)[O-])c(C)nn2C)c[nH+]1 ZINC000095397321 374901198 /nfs/dbraw/zinc/90/11/98/374901198.db2.gz AEHIESLBTTYOTN-UHFFFAOYSA-N 1 2 262.273 1.817 50 5 CDBALO CN(Cc1[nH]cc[nH+]1)c1nc2ccccn2c1[N+](=O)[O-] ZINC000095398668 374904438 /nfs/dbraw/zinc/90/44/38/374904438.db2.gz CJYUOYFPZOVZSH-UHFFFAOYSA-N 1 2 272.268 1.602 50 5 CDBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(c3ncccn3)CC2)o1 ZINC000022591185 342089046 /nfs/dbraw/zinc/08/90/46/342089046.db2.gz HUVVBOGAVPYZQV-UHFFFAOYSA-N 1 2 289.295 1.300 50 5 CDBALO Nc1[nH+]cnc2c1cnn2-c1ccc([N+](=O)[O-])cc1 ZINC000001680445 283701469 /nfs/dbraw/zinc/70/14/69/283701469.db2.gz NFVAFEQWWNNKLX-UHFFFAOYSA-N 1 2 256.225 1.306 50 5 CDBALO O=[N+]([O-])c1ccc(N2CCN(c3cccc[nH+]3)CC2)nc1 ZINC000005949391 364061246 /nfs/dbraw/zinc/06/12/46/364061246.db2.gz HMEZOWRWUTUHGM-UHFFFAOYSA-N 1 2 285.307 1.711 50 5 CDBALO O=[N+]([O-])c1ccccc1OC[C@@H](O)Cn1cc[nH+]c1 ZINC000096009530 185064829 /nfs/dbraw/zinc/06/48/29/185064829.db2.gz FOSGHMMAEBMIFR-JTQLQIEISA-N 1 2 263.253 1.231 50 5 CDBALO CCOC(=O)[C@@H]([NH3+])CSC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020218993 171082271 /nfs/dbraw/zinc/08/22/71/171082271.db2.gz YRDOBLDMPAKUFO-JTQLQIEISA-N 1 2 298.320 1.359 50 5 CDBALO Cc1ccc(C(=O)NCCCn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000001794259 169757610 /nfs/dbraw/zinc/75/76/10/169757610.db2.gz GVZYMFAHTPLKOQ-UHFFFAOYSA-N 1 2 288.307 1.920 50 5 CDBALO O=C(NC1CC1)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000004632439 357440302 /nfs/dbraw/zinc/44/03/02/357440302.db2.gz QQZIACIJEQLYAO-UHFFFAOYSA-N 1 2 272.264 1.673 50 5 CDBALO O=[N+]([O-])c1cccnc1NCCNc1cccc[nH+]1 ZINC000024657385 358775456 /nfs/dbraw/zinc/77/54/56/358775456.db2.gz OYCCULGUVZFZSG-UHFFFAOYSA-N 1 2 259.269 1.909 50 5 CDBALO O=[N+]([O-])c1cc2c(cc1C[NH+]1CCSCC1)OCO2 ZINC000055543936 527341021 /nfs/dbraw/zinc/34/10/21/527341021.db2.gz RUSZYKGXJQIGDL-UHFFFAOYSA-N 1 2 282.321 1.872 50 5 CDBALO C[NH+]1CCN(c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])CC1 ZINC000060326448 277112264 /nfs/dbraw/zinc/11/22/64/277112264.db2.gz SSBAFRIGYXRBRK-UHFFFAOYSA-N 1 2 284.247 1.394 50 5 CDBALO C[C@H](C(=O)N(C)C)[N@@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000089368697 289245234 /nfs/dbraw/zinc/24/52/34/289245234.db2.gz VOPUVAKHFRJBSZ-SNVBAGLBSA-N 1 2 277.324 1.430 50 5 CDBALO C[C@H](C(=O)N(C)C)[N@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000089368697 289245236 /nfs/dbraw/zinc/24/52/36/289245236.db2.gz VOPUVAKHFRJBSZ-SNVBAGLBSA-N 1 2 277.324 1.430 50 5 CDBALO CN(Cc1ccccc1[N+](=O)[O-])c1[nH+]cnc2c1cnn2C ZINC000025495864 362549295 /nfs/dbraw/zinc/54/92/95/362549295.db2.gz DZQZYLUHWUNWFW-UHFFFAOYSA-N 1 2 298.306 1.908 50 5 CDBALO CCOC(=O)C1CC[NH+](Cc2ccc([N+](=O)[O-])o2)CC1 ZINC000004977612 170048122 /nfs/dbraw/zinc/04/81/22/170048122.db2.gz KPKQHZSJYMUDTB-UHFFFAOYSA-N 1 2 282.296 1.963 50 5 CDBALO C[NH+]1CCN(C(=O)c2cc(F)c(F)cc2[N+](=O)[O-])CC1 ZINC000020507137 171228913 /nfs/dbraw/zinc/22/89/13/171228913.db2.gz NDNILAPCNOHHOB-UHFFFAOYSA-N 1 2 285.250 1.261 50 5 CDBALO Nc1c([N+](=O)[O-])cnn1Cc1[nH+]ccn1C(F)F ZINC000095416390 357301360 /nfs/dbraw/zinc/30/13/60/357301360.db2.gz JRKRVVKQLVUKAI-UHFFFAOYSA-N 1 2 258.188 1.013 50 5 CDBALO CC[N@H+](CC(N)=O)Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000188060817 357599791 /nfs/dbraw/zinc/59/97/91/357599791.db2.gz HTYMGEWFGUPOOD-UHFFFAOYSA-N 1 2 251.286 1.210 50 5 CDBALO CC[N@@H+](CC(N)=O)Cc1ccc(C)c([N+](=O)[O-])c1 ZINC000188060817 357599796 /nfs/dbraw/zinc/59/97/96/357599796.db2.gz HTYMGEWFGUPOOD-UHFFFAOYSA-N 1 2 251.286 1.210 50 5 CDBALO O=[N+]([O-])c1ccc(C[NH+]2CCN(c3ncccn3)CC2)cc1 ZINC000019537544 374747444 /nfs/dbraw/zinc/74/74/44/374747444.db2.gz RFGVMSMYKRYONH-UHFFFAOYSA-N 1 2 299.334 1.707 50 5 CDBALO C[C@@H]1C[N@@H+](Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000012691575 375807046 /nfs/dbraw/zinc/80/70/46/375807046.db2.gz BRDUDGLBRLNKFN-AOOOYVTPSA-N 1 2 293.323 1.303 50 5 CDBALO C[C@@H]1C[N@H+](Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@H](C)O1 ZINC000012691575 375807054 /nfs/dbraw/zinc/80/70/54/375807054.db2.gz BRDUDGLBRLNKFN-AOOOYVTPSA-N 1 2 293.323 1.303 50 5 CDBALO CS(=O)(=O)c1cc([N+](=O)[O-])ccc1-n1cc[nH+]c1 ZINC000195576676 358567942 /nfs/dbraw/zinc/56/79/42/358567942.db2.gz XSCSWBVVLLBVOE-UHFFFAOYSA-N 1 2 267.266 1.184 50 5 CDBALO Cn1c[nH+]cc1[C@@H](CO)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000952963375 741850083 /nfs/dbraw/zinc/85/00/83/741850083.db2.gz HZBFDUWQXFQDOM-SNVBAGLBSA-N 1 2 280.259 1.613 50 5 CDBALO COc1cc(C[N@@H+]2CCC[C@@H](CO)C2)cc([N+](=O)[O-])c1O ZINC000003110196 375541174 /nfs/dbraw/zinc/54/11/74/375541174.db2.gz QJMOLLTYJFTKJN-SNVBAGLBSA-N 1 2 296.323 1.513 50 5 CDBALO COc1cc(C[N@H+]2CCC[C@@H](CO)C2)cc([N+](=O)[O-])c1O ZINC000003110196 375541178 /nfs/dbraw/zinc/54/11/78/375541178.db2.gz QJMOLLTYJFTKJN-SNVBAGLBSA-N 1 2 296.323 1.513 50 5 CDBALO CC1(C)[C@@H]([N+](=O)[O-])C[N@@H+](Cc2ccccc2)C[C@H]1[N+](=O)[O-] ZINC000012384100 276160142 /nfs/dbraw/zinc/16/01/42/276160142.db2.gz CHKBIURCLZRTMT-BETUJISGSA-N 1 2 293.323 1.819 50 5 CDBALO CC1(C)[C@@H]([N+](=O)[O-])C[N@H+](Cc2ccccc2)C[C@H]1[N+](=O)[O-] ZINC000012384100 276160143 /nfs/dbraw/zinc/16/01/43/276160143.db2.gz CHKBIURCLZRTMT-BETUJISGSA-N 1 2 293.323 1.819 50 5 CDBALO Cn1c[nH+]cc1CCNC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000096012643 185065989 /nfs/dbraw/zinc/06/59/89/185065989.db2.gz IOVDBQXTLJFKII-UHFFFAOYSA-N 1 2 289.295 1.693 50 5 CDBALO Cc1ccc([N+](=O)[O-])c(NC[C@H](O)C[NH+]2CCOCC2)c1 ZINC000088698899 366178275 /nfs/dbraw/zinc/17/82/75/366178275.db2.gz CXHLMFUFFOFUOI-LBPRGKRZSA-N 1 2 295.339 1.008 50 5 CDBALO CCOC(=O)N1CC[NH+](Cc2ccc([N+](=O)[O-])cc2)CC1 ZINC000019632946 374766887 /nfs/dbraw/zinc/76/68/87/374766887.db2.gz VJNBZBBQNJJHLT-UHFFFAOYSA-N 1 2 293.323 1.869 50 5 CDBALO O=[N+]([O-])c1cccc(C[NH+]2CCN(c3ncccn3)CC2)c1 ZINC000019536348 134701974 /nfs/dbraw/zinc/70/19/74/134701974.db2.gz RZKJWHNLYVYZMI-UHFFFAOYSA-N 1 2 299.334 1.707 50 5 CDBALO Cc1cc(C(=O)N2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC000020130305 171019390 /nfs/dbraw/zinc/01/93/90/171019390.db2.gz GOYMFLDMEUPCBZ-UHFFFAOYSA-N 1 2 263.297 1.291 50 5 CDBALO COc1ccc(C(=O)CC[NH+]2CCOCC2)cc1[N+](=O)[O-] ZINC000020421333 171187108 /nfs/dbraw/zinc/18/71/08/171187108.db2.gz NICBCNKEJQMVMS-UHFFFAOYSA-N 1 2 294.307 1.508 50 5 CDBALO C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@]2(CCOC2)O1 ZINC000366264318 362942599 /nfs/dbraw/zinc/94/25/99/362942599.db2.gz DIUFJAYKTWCHIX-WFASDCNBSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@]2(CCOC2)O1 ZINC000366264318 362942601 /nfs/dbraw/zinc/94/26/01/362942601.db2.gz DIUFJAYKTWCHIX-WFASDCNBSA-N 1 2 292.335 1.975 50 5 CDBALO O=[N+]([O-])c1cnc(NCCc2cn3ccccc3[nH+]2)nc1 ZINC000096011493 185065751 /nfs/dbraw/zinc/06/57/51/185065751.db2.gz NFGFOYFHAYRHFN-UHFFFAOYSA-N 1 2 284.279 1.687 50 5 CDBALO O=[N+]([O-])c1ccc([C@@H](O)CC[NH+]2CCOCC2)cc1 ZINC000031912167 375852306 /nfs/dbraw/zinc/85/23/06/375852306.db2.gz NJUXTAFGCSOFLR-ZDUSSCGKSA-N 1 2 266.297 1.351 50 5 CDBALO COc1cc([N+](=O)[O-])ccc1NC(=O)C[NH+]1CCCC1 ZINC000004832362 170026116 /nfs/dbraw/zinc/02/61/16/170026116.db2.gz DHIFTCQPXSKPQU-UHFFFAOYSA-N 1 2 279.296 1.638 50 5 CDBALO C[NH+]1CCN(C(=O)c2ccc(Cl)cc2[N+](=O)[O-])CC1 ZINC000019733323 170846937 /nfs/dbraw/zinc/84/69/37/170846937.db2.gz OYEGVKNQWXGFFZ-UHFFFAOYSA-N 1 2 283.715 1.636 50 5 CDBALO C[C@@H]1C[NH+](Cc2ccc(C(N)=O)cc2[N+](=O)[O-])C[C@@H](C)O1 ZINC000024574122 356658606 /nfs/dbraw/zinc/65/86/06/356658606.db2.gz BRDUDGLBRLNKFN-NXEZZACHSA-N 1 2 293.323 1.303 50 5 CDBALO O=[N+]([O-])c1ccc(N2CCN(c3cccc[nH+]3)CC2)cn1 ZINC000006510550 360087238 /nfs/dbraw/zinc/08/72/38/360087238.db2.gz IJGWXLUJRHLMIW-UHFFFAOYSA-N 1 2 285.307 1.711 50 5 CDBALO CCOC(=O)c1cc([N+](=O)[O-])ccc1-n1cc[nH+]c1 ZINC000006659283 170223372 /nfs/dbraw/zinc/22/33/72/170223372.db2.gz NYZBRGPLOGKWQG-UHFFFAOYSA-N 1 2 261.237 1.957 50 5 CDBALO Cc1ccc(NC[C@H](O)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000095428402 374927338 /nfs/dbraw/zinc/92/73/38/374927338.db2.gz DVNDPKHOPUKWNP-LBPRGKRZSA-N 1 2 295.339 1.008 50 5 CDBALO Nc1nc(NCC2=[NH+]Cc3ccccc3N2)ncc1[N+](=O)[O-] ZINC000089865512 366947206 /nfs/dbraw/zinc/94/72/06/366947206.db2.gz OJENPPYEXKXGJH-UHFFFAOYSA-N 1 2 299.294 1.212 50 5 CDBALO O=[N+]([O-])c1ccc(Cl)cc1NCC[NH+]1CCOCC1 ZINC000019849686 518203037 /nfs/dbraw/zinc/20/30/37/518203037.db2.gz LKGMCEFONLDCJO-UHFFFAOYSA-N 1 2 285.731 1.992 50 5 CDBALO COc1cc(C[N@@H+]2CCC[C@@H](O)C2)cc([N+](=O)[O-])c1O ZINC000016310450 370098115 /nfs/dbraw/zinc/09/81/15/370098115.db2.gz ZZCQBVDHHFPMKV-SNVBAGLBSA-N 1 2 282.296 1.266 50 5 CDBALO COc1cc(C[N@H+]2CCC[C@@H](O)C2)cc([N+](=O)[O-])c1O ZINC000016310450 370098120 /nfs/dbraw/zinc/09/81/20/370098120.db2.gz ZZCQBVDHHFPMKV-SNVBAGLBSA-N 1 2 282.296 1.266 50 5 CDBALO Cc1ccnc(N(C)Cc2ccc(N)[nH+]c2)c1[N+](=O)[O-] ZINC000095945030 185038359 /nfs/dbraw/zinc/03/83/59/185038359.db2.gz IELUJCGJXXXPGR-UHFFFAOYSA-N 1 2 273.296 1.912 50 5 CDBALO C[C@@H]1[C@H]2CCC[N@@H+]2CCN1Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000022078415 342088890 /nfs/dbraw/zinc/08/88/90/342088890.db2.gz FTITUJQJYXKYKM-DGCLKSJQSA-N 1 2 291.351 1.969 50 5 CDBALO C[C@@H]1[C@H]2CCC[N@H+]2CCN1Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000022078415 342088891 /nfs/dbraw/zinc/08/88/91/342088891.db2.gz FTITUJQJYXKYKM-DGCLKSJQSA-N 1 2 291.351 1.969 50 5 CDBALO O=C(Nc1ccc(-n2cc[nH+]c2)nc1)c1n[nH]cc1[N+](=O)[O-] ZINC000095978276 185051466 /nfs/dbraw/zinc/05/14/66/185051466.db2.gz DHEWCTVXVWPZNR-UHFFFAOYSA-N 1 2 299.250 1.151 50 5 CDBALO Cc1cnc(SCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000090069737 367013805 /nfs/dbraw/zinc/01/38/05/367013805.db2.gz CADQRXKVVAFYTQ-UHFFFAOYSA-N 1 2 283.353 1.723 50 5 CDBALO O=C(NCCCn1cc[nH+]c1)c1ccc([N+](=O)[O-])cc1 ZINC000002740368 375309109 /nfs/dbraw/zinc/30/91/09/375309109.db2.gz WPYWEQWOZOUVTC-UHFFFAOYSA-N 1 2 274.280 1.611 50 5 CDBALO CC(C)NC(=O)c1cc([N+](=O)[O-])ccc1-n1cc[nH+]c1 ZINC000226818196 362080243 /nfs/dbraw/zinc/08/02/43/362080243.db2.gz WOYIDXYLCCHLAC-UHFFFAOYSA-N 1 2 274.280 1.919 50 5 CDBALO O=[N+]([O-])c1ccc(NCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000019721041 374778612 /nfs/dbraw/zinc/77/86/12/374778612.db2.gz NZYUIUZGOFCPLB-UHFFFAOYSA-N 1 2 296.283 1.247 50 5 CDBALO C[N@H+](Cc1ccc([O-])c([N+](=O)[O-])c1)C1CC[NH+](C)CC1 ZINC000004986365 170049704 /nfs/dbraw/zinc/04/97/04/170049704.db2.gz NDCNPNJPJIVOEV-UHFFFAOYSA-N 1 2 279.340 1.826 50 5 CDBALO C[N@@H+](Cc1ccc([O-])c([N+](=O)[O-])c1)C1CC[NH+](C)CC1 ZINC000004986365 170049705 /nfs/dbraw/zinc/04/97/05/170049705.db2.gz NDCNPNJPJIVOEV-UHFFFAOYSA-N 1 2 279.340 1.826 50 5 CDBALO CCOC(=O)C=C(C)[NH2+]Nc1ccc([N+](=O)[O-])cc1 ZINC000670421241 482244729 /nfs/dbraw/zinc/24/47/29/482244729.db2.gz RQZHWODSCAGOOJ-CMDGGOBGSA-N 1 2 265.269 1.978 50 5 CDBALO C[C@H]1C[N@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C ZINC000292852723 362512788 /nfs/dbraw/zinc/51/27/88/362512788.db2.gz ABLMCCLXRADBSI-QWRGUYRKSA-N 1 2 298.364 1.709 50 5 CDBALO C[C@H]1C[N@@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C ZINC000292852723 362512792 /nfs/dbraw/zinc/51/27/92/362512792.db2.gz ABLMCCLXRADBSI-QWRGUYRKSA-N 1 2 298.364 1.709 50 5 CDBALO O=C(C[N@H+]1CCc2ccc([N+](=O)[O-])cc2C1)N1CCCC1 ZINC000088616560 366076356 /nfs/dbraw/zinc/07/63/56/366076356.db2.gz NQUADNKAEXNFRW-UHFFFAOYSA-N 1 2 289.335 1.575 50 5 CDBALO O=C(C[N@@H+]1CCc2ccc([N+](=O)[O-])cc2C1)N1CCCC1 ZINC000088616560 366076362 /nfs/dbraw/zinc/07/63/62/366076362.db2.gz NQUADNKAEXNFRW-UHFFFAOYSA-N 1 2 289.335 1.575 50 5 CDBALO O=C1c2cccc([N+](=O)[O-])c2C(=O)N1C[NH+]1CCCCC1 ZINC000027473728 373506537 /nfs/dbraw/zinc/50/65/37/373506537.db2.gz HPPOJQGCUTYTAM-UHFFFAOYSA-N 1 2 289.291 1.634 50 5 CDBALO Cc1ccc(NC[C@@H](O)C[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000095428403 374927684 /nfs/dbraw/zinc/92/76/84/374927684.db2.gz DVNDPKHOPUKWNP-GFCCVEGCSA-N 1 2 295.339 1.008 50 5 CDBALO O=[N+]([O-])c1cccc(OCC[NH+]2CCOCC2)c1 ZINC000020230827 171094020 /nfs/dbraw/zinc/09/40/20/171094020.db2.gz TZARIMLSZORYDL-UHFFFAOYSA-N 1 2 252.270 1.306 50 5 CDBALO Cc1cc(NC[C@H](O)c2ccc([N+](=O)[O-])cc2)nc[nH+]1 ZINC000058161105 375678245 /nfs/dbraw/zinc/67/82/45/375678245.db2.gz JVMKENZEYFBPHC-LBPRGKRZSA-N 1 2 274.280 1.839 50 5 CDBALO Cc1nc(SCC[NH+]2CCOCC2)ccc1[N+](=O)[O-] ZINC000090069657 367014242 /nfs/dbraw/zinc/01/42/42/367014242.db2.gz LYEBSYXIQWQIDZ-UHFFFAOYSA-N 1 2 283.353 1.723 50 5 CDBALO Cc1cc(=O)n(Cc2[nH+]ccn2C(F)F)cc1[N+](=O)[O-] ZINC000096474479 230379197 /nfs/dbraw/zinc/37/91/97/230379197.db2.gz RSDJDOASSFLXGN-UHFFFAOYSA-N 1 2 284.222 1.705 50 5 CDBALO Cc1ccnc(NCc2c[nH+]c(C)nc2N)c1[N+](=O)[O-] ZINC000585092415 362014660 /nfs/dbraw/zinc/01/46/60/362014660.db2.gz VVALNMMHIHFAHV-UHFFFAOYSA-N 1 2 274.284 1.421 50 5 CDBALO COc1cc(C[N@@H+]2CCC[C@H](CO)C2)cc([N+](=O)[O-])c1O ZINC000003110198 375540924 /nfs/dbraw/zinc/54/09/24/375540924.db2.gz QJMOLLTYJFTKJN-JTQLQIEISA-N 1 2 296.323 1.513 50 5 CDBALO COc1cc(C[N@H+]2CCC[C@H](CO)C2)cc([N+](=O)[O-])c1O ZINC000003110198 375540931 /nfs/dbraw/zinc/54/09/31/375540931.db2.gz QJMOLLTYJFTKJN-JTQLQIEISA-N 1 2 296.323 1.513 50 5 CDBALO O=[N+]([O-])c1ccc(NCC[NH+]2CCOCC2)cc1 ZINC000020005262 374834342 /nfs/dbraw/zinc/83/43/42/374834342.db2.gz NWUVRJDVZZNZGH-UHFFFAOYSA-N 1 2 251.286 1.339 50 5 CDBALO CC(C)(CNc1ncccc1[N+](=O)[O-])[NH+]1CCOCC1 ZINC000022225869 171380353 /nfs/dbraw/zinc/38/03/53/171380353.db2.gz DRNXLJLPMWFXBO-UHFFFAOYSA-N 1 2 280.328 1.513 50 5 CDBALO Cn1c[nH+]cc1[C@H](CO)Nc1ccc(F)cc1[N+](=O)[O-] ZINC000952963371 910474205 /nfs/dbraw/zinc/47/42/05/910474205.db2.gz HZBFDUWQXFQDOM-JTQLQIEISA-N 1 2 280.259 1.613 50 5 CDBALO O=[N+]([O-])c1cc(CSC2=[NH+]CCN2)ccc1O ZINC000004480811 356365277 /nfs/dbraw/zinc/36/52/77/356365277.db2.gz AGFWYGFUNPIXDH-UHFFFAOYSA-N 1 2 253.283 1.493 50 5 CDBALO CC(C)(CNc1ccc([N+](=O)[O-])cn1)[NH+]1CCOCC1 ZINC000012772356 391278995 /nfs/dbraw/zinc/27/89/95/391278995.db2.gz FROMGHCADCLDFG-UHFFFAOYSA-N 1 2 280.328 1.513 50 5 CDBALO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@H](CO)C2)ccc1O ZINC000023280479 358656978 /nfs/dbraw/zinc/65/69/78/358656978.db2.gz YWVCIBCGNOKLKZ-LLVKDONJSA-N 1 2 266.297 1.505 50 5 CDBALO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@@H](CO)C2)ccc1O ZINC000023280479 358656980 /nfs/dbraw/zinc/65/69/80/358656980.db2.gz YWVCIBCGNOKLKZ-LLVKDONJSA-N 1 2 266.297 1.505 50 5 CDBALO COc1cc2c(cc1OC)[C@H](C[N+](=O)[O-])[N@H+](C)CC2 ZINC000020112915 286260532 /nfs/dbraw/zinc/26/05/32/286260532.db2.gz LKCPVTREMUUIHN-NSHDSACASA-N 1 2 266.297 1.510 50 5 biogenic CDBALO COc1cc2c(cc1OC)[C@H](C[N+](=O)[O-])[N@@H+](C)CC2 ZINC000020112915 286260533 /nfs/dbraw/zinc/26/05/33/286260533.db2.gz LKCPVTREMUUIHN-NSHDSACASA-N 1 2 266.297 1.510 50 5 biogenic CDBALO CCOC(=O)[C@H]([NH3+])CSC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000020218994 171081920 /nfs/dbraw/zinc/08/19/20/171081920.db2.gz YRDOBLDMPAKUFO-SNVBAGLBSA-N 1 2 298.320 1.359 50 5 CDBALO O=[N+]([O-])c1cccnc1N[C@H]1CCC[N@H+](CCF)C1 ZINC000585092395 902247786 /nfs/dbraw/zinc/24/77/86/902247786.db2.gz UUSAMCGPFFJRCJ-JTQLQIEISA-N 1 2 268.292 1.836 50 5 CDBALO O=[N+]([O-])c1cccnc1N[C@H]1CCC[N@@H+](CCF)C1 ZINC000585092395 902247798 /nfs/dbraw/zinc/24/77/98/902247798.db2.gz UUSAMCGPFFJRCJ-JTQLQIEISA-N 1 2 268.292 1.836 50 5 CDBALO C[C@@H]1C[N@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C ZINC000292852720 362512705 /nfs/dbraw/zinc/51/27/05/362512705.db2.gz ABLMCCLXRADBSI-MNOVXSKESA-N 1 2 298.364 1.709 50 5 CDBALO C[C@@H]1C[N@@H+](CCS(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1C ZINC000292852720 362512708 /nfs/dbraw/zinc/51/27/08/362512708.db2.gz ABLMCCLXRADBSI-MNOVXSKESA-N 1 2 298.364 1.709 50 5 CDBALO Cc1cc(OCC[NH+]2CCOCC2)ccc1[N+](=O)[O-] ZINC000020117867 374844558 /nfs/dbraw/zinc/84/45/58/374844558.db2.gz MBBTWSWVJALUED-UHFFFAOYSA-N 1 2 266.297 1.614 50 5 CDBALO C[NH+]1CCN(C(=O)c2cc(Cl)ccc2[N+](=O)[O-])CC1 ZINC000019403709 374231173 /nfs/dbraw/zinc/23/11/73/374231173.db2.gz PCDMCSXQXLEQPN-UHFFFAOYSA-N 1 2 283.715 1.636 50 5 CDBALO C[C@H]1OCC[C@]12C[N@H+](Cc1cccc([N+](=O)[O-])c1)CCO2 ZINC000280520173 375000845 /nfs/dbraw/zinc/00/08/45/375000845.db2.gz RUUBJRNFDVDGFS-DOMZBBRYSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@H]1OCC[C@]12C[N@@H+](Cc1cccc([N+](=O)[O-])c1)CCO2 ZINC000280520173 375000854 /nfs/dbraw/zinc/00/08/54/375000854.db2.gz RUUBJRNFDVDGFS-DOMZBBRYSA-N 1 2 292.335 1.975 50 5 CDBALO O=[N+]([O-])c1cccc(Cl)c1N1CC[NH+](CCO)CC1 ZINC000019735911 296510912 /nfs/dbraw/zinc/51/09/12/296510912.db2.gz CQHQAWQOONUNCR-UHFFFAOYSA-N 1 2 285.731 1.363 50 5 CDBALO COc1cc(C[NH+]2CCCC2)cc([N+](=O)[O-])c1O ZINC000016662868 360278911 /nfs/dbraw/zinc/27/89/11/360278911.db2.gz FKLLSGFLZZDZHQ-UHFFFAOYSA-N 1 2 252.270 1.905 50 5 CDBALO C[C@H]1C[N@H+](Cc2ccccc2[N+](=O)[O-])C[C@@]2(CCOC2)O1 ZINC000366264316 362942419 /nfs/dbraw/zinc/94/24/19/362942419.db2.gz DIUFJAYKTWCHIX-SWLSCSKDSA-N 1 2 292.335 1.975 50 5 CDBALO C[C@H]1C[N@@H+](Cc2ccccc2[N+](=O)[O-])C[C@@]2(CCOC2)O1 ZINC000366264316 362942422 /nfs/dbraw/zinc/94/24/22/362942422.db2.gz DIUFJAYKTWCHIX-SWLSCSKDSA-N 1 2 292.335 1.975 50 5 CDBALO C[NH+]1CCN(c2c([N+](=O)[O-])cccc2[N+](=O)[O-])CC1 ZINC000003880499 391296680 /nfs/dbraw/zinc/29/66/80/391296680.db2.gz VHFFUHNPIHKHQP-UHFFFAOYSA-N 1 2 266.257 1.255 50 5 CDBALO C[C@@]1(C(N)=O)CCCC[N@@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000185894767 140049398 /nfs/dbraw/zinc/04/93/98/140049398.db2.gz DYJRIJUUJPBEQU-AWEZNQCLSA-N 1 2 277.324 1.825 50 5 CDBALO C[C@@]1(C(N)=O)CCCC[N@H+]1Cc1cccc([N+](=O)[O-])c1 ZINC000185894767 140049399 /nfs/dbraw/zinc/04/93/99/140049399.db2.gz DYJRIJUUJPBEQU-AWEZNQCLSA-N 1 2 277.324 1.825 50 5 CDBALO O=C(NC[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000071771077 176262229 /nfs/dbraw/zinc/26/22/29/176262229.db2.gz UHUWXZXYFYIWMV-UHFFFAOYSA-N 1 2 263.297 1.768 50 5 CDBALO O=[N+]([O-])c1ccc2c(C[NH+]3CCOCC3)c[nH]c2c1 ZINC000059459177 357430758 /nfs/dbraw/zinc/43/07/58/357430758.db2.gz XUNPBFUTOLXFDN-UHFFFAOYSA-N 1 2 261.281 1.908 50 5 CDBALO CCONC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000033226706 357788421 /nfs/dbraw/zinc/78/84/21/357788421.db2.gz DHLYRNOJGVWACQ-UHFFFAOYSA-N 1 2 276.252 1.462 50 5 CDBALO CC(=O)N1CC[NH+](Cc2ccccc2[N+](=O)[O-])CC1 ZINC000019634242 374766223 /nfs/dbraw/zinc/76/62/23/374766223.db2.gz BWCOVLQYOTVGRM-UHFFFAOYSA-N 1 2 263.297 1.259 50 5 CDBALO O=[N+]([O-])c1cccc(C[NH+]2CCN(c3cnccn3)CC2)c1 ZINC000027628102 373762836 /nfs/dbraw/zinc/76/28/36/373762836.db2.gz AXTAZWFPFMMHQW-UHFFFAOYSA-N 1 2 299.334 1.707 50 5 CDBALO Cc1nn(C)c(NC[C@@H](C)[N@@H+]2CCOC[C@H]2C)c1[N+](=O)[O-] ZINC000245344197 378071481 /nfs/dbraw/zinc/07/14/81/378071481.db2.gz YAMKWBNXDRIVPK-NXEZZACHSA-N 1 2 297.359 1.158 50 5 CDBALO Cc1nn(C)c(NC[C@@H](C)[N@H+]2CCOC[C@H]2C)c1[N+](=O)[O-] ZINC000245344197 378071491 /nfs/dbraw/zinc/07/14/91/378071491.db2.gz YAMKWBNXDRIVPK-NXEZZACHSA-N 1 2 297.359 1.158 50 5 CDBALO O=[N+]([O-])c1ccccc1C[NH+]1CCN(c2ncccn2)CC1 ZINC000019537024 285160257 /nfs/dbraw/zinc/16/02/57/285160257.db2.gz QXHQZPDDDQUEJH-UHFFFAOYSA-N 1 2 299.334 1.707 50 5 CDBALO COc1cc(C[NH+]2CCSCC2)cc([N+](=O)[O-])c1O ZINC000000201940 359293538 /nfs/dbraw/zinc/29/35/38/359293538.db2.gz HMXIWAHFOQDKOA-UHFFFAOYSA-N 1 2 284.337 1.858 50 5 CDBALO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@H](O)C2)ccc1O ZINC000016662691 360277247 /nfs/dbraw/zinc/27/72/47/360277247.db2.gz PGWIVESVDPNWPU-SNVBAGLBSA-N 1 2 252.270 1.257 50 5 CDBALO O=[N+]([O-])c1cc(C[N@@H+]2CCC[C@@H](O)C2)ccc1O ZINC000016662691 360277251 /nfs/dbraw/zinc/27/72/51/360277251.db2.gz PGWIVESVDPNWPU-SNVBAGLBSA-N 1 2 252.270 1.257 50 5 CDBALO O=c1oc2cc([N+](=O)[O-])ccc2n1C[NH+]1CCCCC1 ZINC000000033177 397968064 /nfs/dbraw/zinc/96/80/64/397968064.db2.gz HSOUZZCVNFAIKP-UHFFFAOYSA-N 1 2 277.280 1.946 50 5 CDBALO CN(CC[NH+](C)C)Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000004986174 170049545 /nfs/dbraw/zinc/04/95/45/170049545.db2.gz ALEQYSMVRPJRLF-UHFFFAOYSA-N 1 2 253.302 1.294 50 5 CDBALO Cc1nc(N(C)Cc2ccc(N)[nH+]c2)ccc1[N+](=O)[O-] ZINC000127112006 323210002 /nfs/dbraw/zinc/21/00/02/323210002.db2.gz RYODRFJQSKWJEL-UHFFFAOYSA-N 1 2 273.296 1.912 50 5 CDBALO O=[N+]([O-])c1cnc(NCCCn2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000019757610 370505011 /nfs/dbraw/zinc/50/50/11/370505011.db2.gz HEIOKZRPDNKOML-UHFFFAOYSA-N 1 2 292.255 1.597 50 5 CDBALO COC(=O)c1cc([N+](=O)[O-])c(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000037866359 277152901 /nfs/dbraw/zinc/15/29/01/277152901.db2.gz SDDIPIYYPSFJAV-UHFFFAOYSA-N 1 2 292.207 1.475 50 5 CDBALO O=[N+]([O-])c1cc(F)ccc1OCC[NH+]1CCOCC1 ZINC000036617315 362204695 /nfs/dbraw/zinc/20/46/95/362204695.db2.gz UOPJRBMOLAMHAG-UHFFFAOYSA-N 1 2 270.260 1.445 50 5 CDBALO O=[N+]([O-])c1cccnc1N1CC[NH+](Cc2cccnc2)CC1 ZINC000023043539 357959174 /nfs/dbraw/zinc/95/91/74/357959174.db2.gz XPOSHNOAEIUJKD-UHFFFAOYSA-N 1 2 299.334 1.707 50 5 CDBALO O=[N+]([O-])c1cc(C[NH+]2CCSCC2)ccc1O ZINC000000213794 359303678 /nfs/dbraw/zinc/30/36/78/359303678.db2.gz BIXRCGUZVASSAG-UHFFFAOYSA-N 1 2 254.311 1.849 50 5 CDBALO CC1(C)[C@@H]([N+](=O)[O-])C[NH+](Cc2ccccc2)C[C@@H]1[N+](=O)[O-] ZINC000055002739 373758519 /nfs/dbraw/zinc/75/85/19/373758519.db2.gz CHKBIURCLZRTMT-STQMWFEESA-N 1 2 293.323 1.819 50 5 CDBALO CS(=O)(=O)c1cc([N+](=O)[O-])c(-n2cc[nH+]c2)s1 ZINC000096501495 533437800 /nfs/dbraw/zinc/43/78/00/533437800.db2.gz CAFDGZYDZVNZKB-UHFFFAOYSA-N 1 2 273.295 1.246 50 5 CDBALO C[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])[NH+]1CCC(O)CC1 ZINC000023993315 359527127 /nfs/dbraw/zinc/52/71/27/359527127.db2.gz NXYOSWIJHCBKKB-JTQLQIEISA-N 1 2 293.323 1.379 50 5 CDBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3cccnc3)CC2)nc1 ZINC000012642931 374146211 /nfs/dbraw/zinc/14/62/11/374146211.db2.gz WVERSGOGPGQZSA-UHFFFAOYSA-N 1 2 299.334 1.707 50 5 CDBALO O=[N+]([O-])c1ccc2[nH]cc(C[NH+]3CCOCC3)c2c1 ZINC000031623080 375810579 /nfs/dbraw/zinc/81/05/79/375810579.db2.gz LINZZROYNSDZPC-UHFFFAOYSA-N 1 2 261.281 1.908 50 5 CDBALO COc1ccccc1Nc1nc(NN)[nH+]c(C)c1[N+](=O)[O-] ZINC000005394130 170094328 /nfs/dbraw/zinc/09/43/28/170094328.db2.gz UWQOXAZHMGZNMO-UHFFFAOYSA-N 1 2 290.283 1.731 50 5 CDBALO COC(=O)[C@@H]1C[C@H](Oc2ccc(C)cc2[N+](=O)[O-])C[NH2+]1 ZINC000042783185 379635671 /nfs/dbraw/zinc/63/56/71/379635671.db2.gz WADFHCCARYOPQD-UWVGGRQHSA-N 1 2 280.280 1.186 50 5 CDBALO C[C@@H]1[C@@H](C)C[N@@H+]1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000292852727 362512601 /nfs/dbraw/zinc/51/26/01/362512601.db2.gz ABLMCCLXRADBSI-WDEREUQCSA-N 1 2 298.364 1.709 50 5 CDBALO C[C@@H]1[C@@H](C)C[N@H+]1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000292852727 362512606 /nfs/dbraw/zinc/51/26/06/362512606.db2.gz ABLMCCLXRADBSI-WDEREUQCSA-N 1 2 298.364 1.709 50 5 CDBALO O=[N+]([O-])c1ccc(S(=O)(=O)CCn2cc[nH+]c2)cc1 ZINC000097085527 357948778 /nfs/dbraw/zinc/94/87/78/357948778.db2.gz FQMFQMOAFJKUJR-UHFFFAOYSA-N 1 2 281.293 1.265 50 5 CDBALO O=[N+]([O-])c1ccccc1OCC[NH+]1CCOCC1 ZINC000019638414 374768257 /nfs/dbraw/zinc/76/82/57/374768257.db2.gz JWHLEBUFMSMLLB-UHFFFAOYSA-N 1 2 252.270 1.306 50 5 CDBALO CC(C)(C)[N@H+](CC(N)=O)Cc1ccc([N+](=O)[O-])cc1F ZINC000096474597 278338880 /nfs/dbraw/zinc/33/88/80/278338880.db2.gz VEHMBSIHABKSEQ-UHFFFAOYSA-N 1 2 283.303 1.820 50 5 CDBALO CC(C)(C)[N@@H+](CC(N)=O)Cc1ccc([N+](=O)[O-])cc1F ZINC000096474597 278338881 /nfs/dbraw/zinc/33/88/81/278338881.db2.gz VEHMBSIHABKSEQ-UHFFFAOYSA-N 1 2 283.303 1.820 50 5 CDBALO C[C@@H](C(=O)N(C)C)[N@@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000089368695 377838114 /nfs/dbraw/zinc/83/81/14/377838114.db2.gz VOPUVAKHFRJBSZ-JTQLQIEISA-N 1 2 277.324 1.430 50 5 CDBALO C[C@@H](C(=O)N(C)C)[N@H+]1CCc2ccc([N+](=O)[O-])cc2C1 ZINC000089368695 377838121 /nfs/dbraw/zinc/83/81/21/377838121.db2.gz VOPUVAKHFRJBSZ-JTQLQIEISA-N 1 2 277.324 1.430 50 5 CDBALO O=[N+]([O-])c1ccc(N2CC[NH+](Cc3ccco3)CC2)nc1 ZINC000014679474 366916272 /nfs/dbraw/zinc/91/62/72/366916272.db2.gz LUHBATWEDXGELL-UHFFFAOYSA-N 1 2 288.307 1.905 50 5 CDBALO COC[C@@H]1C[N@H+](Cc2ccc(C)c([N+](=O)[O-])c2)CCO1 ZINC000093528491 374764050 /nfs/dbraw/zinc/76/40/50/374764050.db2.gz NQGNNVKODYLLRQ-ZDUSSCGKSA-N 1 2 280.324 1.750 50 5 CDBALO COC[C@@H]1C[N@@H+](Cc2ccc(C)c([N+](=O)[O-])c2)CCO1 ZINC000093528491 374764054 /nfs/dbraw/zinc/76/40/54/374764054.db2.gz NQGNNVKODYLLRQ-ZDUSSCGKSA-N 1 2 280.324 1.750 50 5 CDBALO O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc[nH+]cc2)c1 ZINC000004706296 170002651 /nfs/dbraw/zinc/00/26/51/170002651.db2.gz OQXBTGJQDWQQBY-UHFFFAOYSA-N 1 2 279.277 1.791 50 5 CDBALO