smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)NC(=O)c1cc2cc([N+](=O)[O-])ccc2oc1=O ZINC000169325576 188658752 /nfs/dbraw/zinc/65/87/52/188658752.db2.gz IRUBLUWLNXWOFZ-UHFFFAOYSA-N 0 0 276.248 1.839 1 5 CDBFRN CC(=O)Nc1c(C)cc2c(nc3n2CC[C@H]3O)c1[N+](=O)[O-] ZINC000005552838 170112359 /nfs/dbraw/zinc/11/23/59/170112359.db2.gz LGKWVDAZPAPNBO-SECBINFHSA-N 0 0 290.279 1.648 1 5 CDBFRN O=C(Cc1cccc([N+](=O)[O-])c1)N[C@@H]1CCSC1=O ZINC000072106536 176316526 /nfs/dbraw/zinc/31/65/26/176316526.db2.gz RPWDLHYCWNMCOW-SNVBAGLBSA-N 0 0 280.305 1.286 1 5 CDBFRN O=C(Cc1ccccc1)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@H]12 ZINC000253692972 717168027 /nfs/dbraw/zinc/16/80/27/717168027.db2.gz WVBPDSBXXQQJGX-PVAVHDDUSA-N 0 0 289.331 1.160 1 5 CDBFRN CC(C)NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000035323798 172126350 /nfs/dbraw/zinc/12/63/50/172126350.db2.gz PDMQYVHANUXWTR-UHFFFAOYSA-N 0 0 275.264 1.783 1 5 in-vitro CDBFRN O=C(Oc1cncc(Cl)c1)c1cc([N+](=O)[O-])n[nH]1 ZINC000040431036 174260047 /nfs/dbraw/zinc/26/00/47/174260047.db2.gz OZKRGPPMLLQBAY-UHFFFAOYSA-N 0 0 268.616 1.586 1 5 CDBFRN COc1cc2c(CCNC(C)=O)c[nH]c2c([N+](=O)[O-])c1 ZINC000013473201 170554202 /nfs/dbraw/zinc/55/42/02/170554202.db2.gz ASWXVGFQQDLSDJ-UHFFFAOYSA-N 0 0 277.280 1.763 1 5 CDBFRN CCN(CC)c1cc(N)c([N+](=O)[O-])c2nonc21 ZINC000005180000 170074219 /nfs/dbraw/zinc/07/42/19/170074219.db2.gz SRQQFLGQTVNYFB-UHFFFAOYSA-N 0 0 251.246 1.559 1 5 CDBFRN O=c1ccc2c(ccnc2-n2cnc([N+](=O)[O-])c2)[nH]1 ZINC000027551097 171520555 /nfs/dbraw/zinc/52/05/55/171520555.db2.gz JSZFPBFOMQDYKA-UHFFFAOYSA-N 0 0 257.209 1.017 1 5 CDBFRN O=C(N[P@]1(=O)NCCCO1)c1ccc([N+](=O)[O-])cc1 ZINC000103202628 185816156 /nfs/dbraw/zinc/81/61/56/185816156.db2.gz NVXCSASUCGYSBG-IBGZPJMESA-N 0 0 285.196 1.443 1 5 CDBFRN O=[N+]([O-])c1nccn1C[C@@H](O)CN1[C@@H]2CCCCC[C@@H]21 ZINC000008461886 170336851 /nfs/dbraw/zinc/33/68/51/170336851.db2.gz LZYQUYJOCLBJGY-HUOYYHSISA-N 0 0 280.328 1.169 1 5 CDBFRN CC[C@H](C)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N1 ZINC000013643997 170572646 /nfs/dbraw/zinc/57/26/46/170572646.db2.gz ROHBGCGPEKKNIQ-ZETCQYMHSA-N 0 0 298.324 1.453 1 5 CDBFRN CCNc1nn2c(nnc2-c2ccc([N+](=O)[O-])o2)s1 ZINC000072139896 176323133 /nfs/dbraw/zinc/32/31/33/176323133.db2.gz LQCZQAQJVDWFRH-UHFFFAOYSA-N 0 0 280.269 1.786 1 5 CDBFRN O=C1C=CC[C@H]2[C@@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@H]34 ZINC000044184664 717129494 /nfs/dbraw/zinc/12/94/94/717129494.db2.gz QMGGMESMCJCABO-GALOSNBCSA-N 0 0 262.353 1.660 1 5 CDBFRN O=c1[nH]cnc2c([N+](=O)[O-])ccc(N3CCCC3)c12 ZINC000040408586 174253970 /nfs/dbraw/zinc/25/39/70/174253970.db2.gz UQYPKHZQBGXMQO-UHFFFAOYSA-N 0 0 260.253 1.432 1 5 CDBFRN CC(=O)NC[C@@H]1CN(c2cccc([N+](=O)[O-])c2)C(=O)O1 ZINC000040466999 174275373 /nfs/dbraw/zinc/27/53/73/174275373.db2.gz QKOTTZBXNDIJKH-LLVKDONJSA-N 0 0 279.252 1.056 1 5 CDBFRN CCOC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(C)C ZINC000045191390 175326063 /nfs/dbraw/zinc/32/60/63/175326063.db2.gz KKXMVMVANUUBMM-JTQLQIEISA-N 0 0 284.268 1.505 1 5 CDBFRN COC(=O)N[C@@H](c1cccc(F)c1)[C@@H](C)[N+](=O)[O-] ZINC000008860547 170357859 /nfs/dbraw/zinc/35/78/59/170357859.db2.gz OMHDYMZUCPOZOX-GMSGAONNSA-N 0 0 256.233 1.888 1 5 CDBFRN COc1cc2ccnc3ccn4c(=O)c(OC)nc1c4c23 ZINC000095587643 185012103 /nfs/dbraw/zinc/01/21/03/185012103.db2.gz BXBUWAIRYDLEFU-UHFFFAOYSA-N 0 0 281.271 1.851 1 5 CDBFRN COCCOc1cc2ccc([N+](=O)[O-])cc2c(=O)o1 ZINC000095588828 185012135 /nfs/dbraw/zinc/01/21/35/185012135.db2.gz ZRAOBJCISCPZSR-UHFFFAOYSA-N 0 0 265.221 1.726 1 5 CDBFRN CCOC(=O)[C@H](NC(=O)c1ccc([N+](=O)[O-])o1)C(C)C ZINC000045191387 175326303 /nfs/dbraw/zinc/32/63/03/175326303.db2.gz KKXMVMVANUUBMM-SNVBAGLBSA-N 0 0 284.268 1.505 1 5 CDBFRN O=C1CCC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34 ZINC000086860167 304629621 /nfs/dbraw/zinc/62/96/21/304629621.db2.gz XVPBINOPNYFXID-ACTGZQEFSA-N 0 0 264.369 1.884 1 5 CDBFRN CC(C)NC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N1 ZINC000013643991 170572585 /nfs/dbraw/zinc/57/25/85/170572585.db2.gz ZAXLSGVPIBYHTD-UHFFFAOYSA-N 0 0 284.297 1.063 1 5 CDBFRN COC(=O)N[C@@H](/C=C/c1ccccc1)C[N+](=O)[O-] ZINC000008689919 170345728 /nfs/dbraw/zinc/34/57/28/170345728.db2.gz PMFXLEYSVDSGPP-AEZGRPFRSA-N 0 0 250.254 1.701 1 5 CDBFRN Nc1nc2ccc3c(ccc(F)c3[N+](=O)[O-])c2c(=O)[nH]1 ZINC000013832411 170602466 /nfs/dbraw/zinc/60/24/66/170602466.db2.gz ZFDTWYLZOWYQKS-UHFFFAOYSA-N 0 0 274.211 1.706 1 5 CDBFRN O=C(OCC1=CC[N+]2([O-])CC[C@@H](O)[C@@H]12)c1ccccc1 ZINC000027752200 717115332 /nfs/dbraw/zinc/11/53/32/717115332.db2.gz ZMLQUVILQALWFC-UIDSBSESSA-N 0 0 275.304 1.231 1 5 CDBFRN O=C1NC(=S)NC1=CC=Cc1ccc([N+](=O)[O-])o1 ZINC000048307274 296359842 /nfs/dbraw/zinc/35/98/42/296359842.db2.gz UTNYCDPTEDGYFX-AFCKVHGPSA-N 0 0 265.250 1.501 1 5 CDBFRN CNc1cc([N+](=O)[O-])ccc1C(=O)N1CCC[C@H]1CO ZINC000005581894 170115916 /nfs/dbraw/zinc/11/59/16/170115916.db2.gz SJHOXKCNDRAEJK-JTQLQIEISA-N 0 0 279.296 1.233 1 5 CDBFRN CC1=C2C(=O)Nc3c(cccc3[N+](=O)[O-])[C@@H]2NC(=O)N1C ZINC000066103101 520849842 /nfs/dbraw/zinc/84/98/42/520849842.db2.gz PQQCOFMACIGRST-NSHDSACASA-N 0 0 288.263 1.517 1 5 CDBFRN NC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccn1 ZINC000036387453 172628874 /nfs/dbraw/zinc/62/88/74/172628874.db2.gz WHRVUTPLBUMBMW-UHFFFAOYSA-N 0 0 272.264 1.701 3 5 in-vitro CDBFRN C[C@@]12C[C@@]34[C@@H]5CCC[N+]3([O-])CC=C[C@]4(O)[C@@H]1C[C@H]5OC2=O ZINC000238745633 717162323 /nfs/dbraw/zinc/16/23/23/717162323.db2.gz LAQIQSNZNZSYLN-FAUQARRCSA-N 0 0 291.347 1.106 1 5 CDBFRN C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N+]4([O-])CCC[C@@]2(O)[C@]34C1 ZINC000197403990 717158878 /nfs/dbraw/zinc/15/88/78/717158878.db2.gz APTCUMFGOJPFRU-YSKAYEJPSA-N 0 0 279.380 1.994 1 5 CDBFRN C[C@@H]1C[C@H]2CC(=O)[C@H]3CCC[N+]4([O-])CCC[C@]2(O)[C@]34C1 ZINC000238757900 717162693 /nfs/dbraw/zinc/16/26/93/717162693.db2.gz APTCUMFGOJPFRU-XUXGFYSXSA-N 0 0 279.380 1.994 1 5 CDBFRN Cc1cc(Sc2nc(N)ncc2[N+](=O)[O-])ncn1 ZINC000005446383 170099747 /nfs/dbraw/zinc/09/97/47/170099747.db2.gz VMCXDBQZWRLZCG-UHFFFAOYSA-N 0 0 264.270 1.217 3 5 CDBFRN Nc1nc2nc[nH]c2c(Sc2ccc([N+](=O)[O-])cn2)n1 ZINC000005544340 170111366 /nfs/dbraw/zinc/11/13/66/170111366.db2.gz WYJFAXJZRYHOEC-UHFFFAOYSA-N 0 0 289.280 1.390 1 5 CDBFRN COc1ccc2nc3c(cccc3C(N)=O)nc2c1 ZINC000027981663 171541422 /nfs/dbraw/zinc/54/14/22/171541422.db2.gz DYPMNLITWJYPQO-UHFFFAOYSA-N 0 0 253.261 1.891 1 5 CDBFRN Cc1[n-]n(C)c(=O)c1C(=[NH2+])c1ccc([N+](=O)[O-])cc1 ZINC000169326547 188658698 /nfs/dbraw/zinc/65/86/98/188658698.db2.gz QZAFQMWVRANIEA-UHFFFAOYSA-N 0 0 260.253 1.346 1 5 CDBFRN COc1c(O)cc(O)c2c(=O)c3cccc(O)c3n(C)c12 ZINC000014725164 571722050 /nfs/dbraw/zinc/72/20/50/571722050.db2.gz QEGXAAUCDUFHPJ-UHFFFAOYSA-N 0 0 287.271 1.817 1 5 endogenous,in-man CDBFRN Nc1nccc(-n2ccc3ccc([N+](=O)[O-])cc32)n1 ZINC000095601532 185015295 /nfs/dbraw/zinc/01/52/95/185015295.db2.gz DWFZGWHKHFPLKQ-UHFFFAOYSA-N 0 0 255.237 1.911 1 5 CDBFRN O=c1[nH]cnc2ncn(Cc3cccc([N+](=O)[O-])c3)c21 ZINC000027190872 171509400 /nfs/dbraw/zinc/50/94/00/171509400.db2.gz LWTMMJGKVKKLMI-UHFFFAOYSA-N 0 0 271.236 1.076 1 5 CDBFRN COc1cccc2nc3c(cccc3C(N)=O)nc21 ZINC000027980943 171541167 /nfs/dbraw/zinc/54/11/67/171541167.db2.gz IALSDMOIEBWJAF-UHFFFAOYSA-N 0 0 253.261 1.891 1 5 CDBFRN CCC/C=C/C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000085589701 571785227 /nfs/dbraw/zinc/78/52/27/571785227.db2.gz JUAQYRSUSCWTQK-WSKFYRRCSA-O 0 0 258.338 1.435 1 5 endogenous,in-man CDBFRN COc1ccc2c(c1)cc1c(=O)nc(N(C)C)nc-1n2C ZINC000028651783 171569474 /nfs/dbraw/zinc/56/94/74/171569474.db2.gz RAUJXCQUFMBGDO-UHFFFAOYSA-N 0 0 284.319 1.508 1 5 CDBFRN COc1ccc([N+](=O)[O-])c2c1C[C@H]1[C@@H](C2)OCCN1C ZINC000040498365 174296147 /nfs/dbraw/zinc/29/61/47/174296147.db2.gz GCLZZYVNKLQPLZ-GXTWGEPZSA-N 0 0 278.308 1.401 1 5 CDBFRN CN(C)CC(=O)Nc1ccc2[nH]c(=O)c3ccccc3c2n1 ZINC000013524018 581099476 /nfs/dbraw/zinc/09/94/76/581099476.db2.gz SWCXAPOVHZLMII-UHFFFAOYSA-N 0 0 296.330 1.989 1 5 CDBFRN CCOC(=O)c1cn(Cc2cccc([N+](=O)[O-])c2)nn1 ZINC000034329786 342168271 /nfs/dbraw/zinc/16/82/71/342168271.db2.gz JTDUJGBBGALHJJ-UHFFFAOYSA-N 0 0 276.252 1.411 2 5 CDBFRN CC1(C)N(C[C@H](O)Cn2ccnc2[N+](=O)[O-])C1(C)C ZINC000005114501 170066974 /nfs/dbraw/zinc/06/69/74/170066974.db2.gz WPHMINQWSHFCSD-SECBINFHSA-N 0 0 268.317 1.025 1 5 CDBFRN C[C@@H]1C[C@H]2CC(=O)[C@@]3(O)CCC[N+]4([O-])CCC[C@@]2(O)[C@]34C1 ZINC000034827753 290830527 /nfs/dbraw/zinc/83/05/27/290830527.db2.gz WMUIASLWVLLWKH-HNCMWNKVSA-N 0 0 295.379 1.109 1 5 biogenic,in-vitro CDBFRN O=c1[nH]c2cc(C(F)(F)F)cc([N+](=O)[O-])c2[nH]c1=O ZINC000013743978 170586807 /nfs/dbraw/zinc/58/68/07/170586807.db2.gz WWWKPVFLAVPMSI-UHFFFAOYSA-N 0 0 275.142 1.556 1 5 CDBFRN O=C(OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12)c1ccccc1 ZINC000253714270 717168130 /nfs/dbraw/zinc/16/81/30/717168130.db2.gz ZMLQUVILQALWFC-FMKPAKJESA-N 0 0 275.304 1.231 1 5 CDBFRN C[C@@H]1C[C@@H]2C[C@@H]3CCCC(=O)N3[C@H]3CC[C@@H](O)[C@@H](C1)[N+]23[O-] ZINC000038923135 717126540 /nfs/dbraw/zinc/12/65/40/717126540.db2.gz BIDUKOSIGHDYCM-NSKVRHJXSA-N 0 0 294.395 1.734 1 5 CDBFRN CC(=O)N1N(c2ccc([N+](=O)[O-])cc2)C(=O)C1(C)C ZINC000005602097 170118591 /nfs/dbraw/zinc/11/85/91/170118591.db2.gz HECFMXUIVBTIOY-UHFFFAOYSA-N 0 0 263.253 1.484 1 5 CDBFRN COc1cc2ccnc3ccn4c(=O)cnc1c4c23 ZINC000095590769 185013814 /nfs/dbraw/zinc/01/38/14/185013814.db2.gz LMHRIBSXZWWDSE-UHFFFAOYSA-N 0 0 251.245 1.842 1 5 CDBFRN O=[N+]([O-])c1ccc2c(c1)N[C@@H]1C=C([N+](=O)[O-])C=C[C@H]1N2 ZINC000027884633 171536516 /nfs/dbraw/zinc/53/65/16/171536516.db2.gz FFGXQIHMCLUZJU-MWLCHTKSSA-N 0 0 274.236 1.900 1 5 CDBFRN CCOC(=O)[C@@](C)(O)Cc1nc2sccn2c1[N+](=O)[O-] ZINC000049109833 521165185 /nfs/dbraw/zinc/16/51/85/521165185.db2.gz FLTJJSCEECCWPE-NSHDSACASA-N 0 0 299.308 1.161 1 5 CDBFRN Cn1c(COC(=O)c2ccccc2O)cnc1[N+](=O)[O-] ZINC000028259991 171554646 /nfs/dbraw/zinc/55/46/46/171554646.db2.gz LMPQMJLWUGAASE-UHFFFAOYSA-N 0 0 277.236 1.391 1 5 CDBFRN O=c1nc2c(O)cccn2c2c3ccccc3[nH]c(=O)c12 ZINC000008829069 304819163 /nfs/dbraw/zinc/81/91/63/304819163.db2.gz JVMCRRNTQIVVCR-UHFFFAOYSA-N 0 0 279.255 1.395 3 5 CDBFRN Cn1c([N+](=O)[O-])cnc1-c1nnc(N2CCCCC2)s1 ZINC000040834958 174417586 /nfs/dbraw/zinc/41/75/86/174417586.db2.gz YJMRPIOCOQBEBY-UHFFFAOYSA-N 0 0 294.340 1.837 1 5 CDBFRN COc1cc2c(c(OC)c1OC)CC[N+](C)([O-])C2 ZINC000014724862 717110727 /nfs/dbraw/zinc/11/07/27/717110727.db2.gz OHDVYNIZAWGLGE-UHFFFAOYSA-N 0 0 253.298 1.713 1 5 CDBFRN COc1nc([N+](=O)[O-])cn1C[C@H](O)c1ccc(F)cc1 ZINC000066112193 524988952 /nfs/dbraw/zinc/98/89/52/524988952.db2.gz WJZMUSPHDXWWPJ-JTQLQIEISA-N 0 0 281.243 1.673 1 5 CDBFRN C[C@@](O)(C(=O)Nc1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000013649210 170573464 /nfs/dbraw/zinc/57/34/64/170573464.db2.gz KHJGXUUVNHBGSU-SECBINFHSA-N 0 0 278.186 1.847 1 5 CDBFRN Cn1c2cc(=[NH2+])ccc-2nc2c(C(=O)[O-])cccc21 ZINC000005161546 560201117 /nfs/dbraw/zinc/20/11/17/560201117.db2.gz BYCCNAAWRIKPAF-UHFFFAOYSA-N 0 0 253.261 1.856 1 5 in-vitro CDBFRN O=C(Cc1ccccc1)OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@@H]12 ZINC000253692967 717167858 /nfs/dbraw/zinc/16/78/58/717167858.db2.gz WVBPDSBXXQQJGX-OIISXLGYSA-N 0 0 289.331 1.160 1 5 CDBFRN O=C(OCC1=CC[N@+]2([O-])CC[C@@H](O)[C@H]12)c1ccccc1 ZINC000253714283 717168259 /nfs/dbraw/zinc/16/82/59/717168259.db2.gz ZMLQUVILQALWFC-YCPHGPKFSA-N 0 0 275.304 1.231 1 5 CDBFRN O=C1CCCN1[C@@H]1c2cc([N+](=O)[O-])ccc2C[C@H]1O ZINC000013820471 170598357 /nfs/dbraw/zinc/59/83/57/170598357.db2.gz CFKRMTJGCGCMMP-DGCLKSJQSA-N 0 0 262.265 1.175 1 5 CDBFRN Cn1c2ccccc2cc2c(=O)nc(N3CCOCC3)nc1-2 ZINC000028651838 134753520 /nfs/dbraw/zinc/75/35/20/134753520.db2.gz YYAFDGQPGYRPOD-UHFFFAOYSA-N 0 0 296.330 1.270 1 5 CDBFRN COc1ccc2nc3cccc(C(N)=O)c3nc2c1 ZINC000027983595 171542036 /nfs/dbraw/zinc/54/20/36/171542036.db2.gz OGXONDPWSNYAIT-UHFFFAOYSA-N 0 0 253.261 1.891 1 5 CDBFRN O=C(Cc1ccccc1)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@H]12 ZINC000253692964 717167736 /nfs/dbraw/zinc/16/77/36/717167736.db2.gz WVBPDSBXXQQJGX-HYVNUMGLSA-N 0 0 289.331 1.160 1 5 CDBFRN CON1c2cc([N+](=O)[O-])ccc2N2CCCC[C@@H]2C1=O ZINC000084757929 135034831 /nfs/dbraw/zinc/03/48/31/135034831.db2.gz MDSPJHPWLIKHFZ-LLVKDONJSA-N 0 0 277.280 1.862 1 5 CDBFRN CNC(=O)Oc1ccc2c(c1)[C@]1(C)CC[N+](C)([O-])[C@@H]1N2C ZINC000014948509 170649788 /nfs/dbraw/zinc/64/97/88/170649788.db2.gz CWTQKLHIHKZUQO-SUAWAIIZSA-N 0 0 291.351 1.787 1 5 CDBFRN CN(C)c1ccc2nc3c(=O)cc(N(C)C)cc-3oc2c1 ZINC000095539909 185008102 /nfs/dbraw/zinc/00/81/02/185008102.db2.gz YMUYYLZGZKWSDV-UHFFFAOYSA-O 0 0 284.339 1.736 1 5 CDBFRN C[N+](C)(C)C[C@H](CC(=O)[O-])NC(=O)OCc1ccccc1 ZINC000029230473 171590458 /nfs/dbraw/zinc/59/04/58/171590458.db2.gz YDPNHEPKFBNVAV-ZDUSSCGKSA-O 0 0 295.359 1.462 1 5 CDBFRN O=C([O-])CCC[C@H]1[NH2+]C[C@@H]2CCC[N+]3([O-])CCC[C@H]1[C@H]23 ZINC000072114592 176318386 /nfs/dbraw/zinc/31/83/86/176318386.db2.gz RZGCANOYFFSIHN-LHDUFFHYSA-N 0 0 282.384 1.716 1 5 CDBFRN O=C1c2c([N+](=O)[O-])cccc2-n2nncc2[C@@H]2CCCN12 ZINC000049113792 527120202 /nfs/dbraw/zinc/12/02/02/527120202.db2.gz IJXFQJFRAUSOFK-QMMMGPOBSA-N 0 0 285.263 1.466 1 5 CDBFRN CC(=O)Nc1c(C)cc2c(nc3n2CC[C@@H]3O)c1[N+](=O)[O-] ZINC000005552831 170112309 /nfs/dbraw/zinc/11/23/09/170112309.db2.gz LGKWVDAZPAPNBO-VIFPVBQESA-N 0 0 290.279 1.648 1 5 CDBFRN O=C(Cc1cc([N+](=O)[O-])ccc1F)NN1CCCCC1 ZINC000038980564 174160609 /nfs/dbraw/zinc/16/06/09/174160609.db2.gz BSQCIJQWQBJSLG-UHFFFAOYSA-N 0 0 281.287 1.794 1 5 CDBFRN Cc1nc(CCOC(=O)C(C)(C)C)c([N+](=O)[O-])n1C ZINC000005116440 170067878 /nfs/dbraw/zinc/06/78/78/170067878.db2.gz SQOPSLJSGFFVOL-UHFFFAOYSA-N 0 0 269.301 1.769 1 5 CDBFRN CCOC1=NCC(=O)N(C)c2ccc([N+](=O)[O-])cc21 ZINC000005650723 170124228 /nfs/dbraw/zinc/12/42/28/170124228.db2.gz JLKXQSZBUMAJNW-UHFFFAOYSA-N 0 0 263.253 1.354 1 5 CDBFRN O=C([O-])CCC[C@H]1[NH2+]C[C@@H]2CCC[N@@+]3([O-])CCC[C@H]1[C@H]23 ZINC000253809525 717168593 /nfs/dbraw/zinc/16/85/93/717168593.db2.gz RZGCANOYFFSIHN-JARXUMMXSA-N 0 0 282.384 1.716 1 5 CDBFRN COc1cc2cc3nc(N)c(=O)cc-3oc2cc1OC 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293.323 1.585 1 5 CDBFRN O=C([O-])CCC[C@H]1[NH2+]C[C@@H]2CCC[N@+]3([O-])CCC[C@H]1[C@H]23 ZINC000253809529 717168809 /nfs/dbraw/zinc/16/88/09/717168809.db2.gz RZGCANOYFFSIHN-KAHWEZKRSA-N 0 0 282.384 1.716 1 5 CDBFRN O=C1C=CC[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34 ZINC000038393173 560086161 /nfs/dbraw/zinc/08/61/61/560086161.db2.gz QMGGMESMCJCABO-ACTGZQEFSA-N 0 0 262.353 1.660 1 5 biogenic,in-vitro CDBFRN O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1CCCC[N+]1([O-])C3 ZINC000034773512 717124765 /nfs/dbraw/zinc/12/47/65/717124765.db2.gz LQMLWHXYFHXGTC-CLDVFSPQSA-N 0 0 264.369 1.884 1 5 CDBFRN CC1(C)N(C[C@@H](O)Cn2ccnc2[N+](=O)[O-])C1(C)C ZINC000005114502 170067047 /nfs/dbraw/zinc/06/70/47/170067047.db2.gz WPHMINQWSHFCSD-VIFPVBQESA-N 0 0 268.317 1.025 1 5 CDBFRN CCCn1c(=O)nc2oc3ccccc3cc-2c1=O ZINC000095553755 185008630 /nfs/dbraw/zinc/00/86/30/185008630.db2.gz JAGRBAMWVKDHKB-UHFFFAOYSA-N 0 0 256.261 1.865 1 5 CDBFRN Cc1c[nH]c(=O)c([N+](=O)[O-])c1Sc1nccn1C ZINC000005891839 170150926 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267.262 1.544 1 5 CDBFRN COC(=O)c1ccc2c(c1)nc1ccc(Cl)nn1c2=O ZINC000028015634 171545112 /nfs/dbraw/zinc/54/51/12/171545112.db2.gz JXLPTZYTXHXAKN-UHFFFAOYSA-N 0 0 289.678 1.683 1 5 CDBFRN O=C1CCC[C@@H]2[C@@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@@H]34 ZINC000013815057 717110140 /nfs/dbraw/zinc/11/01/40/717110140.db2.gz XVPBINOPNYFXID-WEFVWUPKSA-N 0 0 264.369 1.884 1 5 CDBFRN Nc1nc(N)c([N+](=O)[O-])c(OCC2CCCCC2)n1 ZINC000103191887 185814922 /nfs/dbraw/zinc/81/49/22/185814922.db2.gz NZRXIIPDHJPCRT-UHFFFAOYSA-N 0 0 267.289 1.508 1 5 CDBFRN N=C1NC(=O)/C(=C\C=C/c2ccc([N+](=O)[O-])o2)S1 ZINC000033617502 295023318 /nfs/dbraw/zinc/02/33/18/295023318.db2.gz DYJDHYQQMTZXGV-AFCKVHGPSA-N 0 0 265.250 1.883 1 5 CDBFRN CN(CCO)c1cc(=O)n2ccc3ccccc3c2n1 ZINC000013608196 170569031 /nfs/dbraw/zinc/56/90/31/170569031.db2.gz OJELTGUPZMEOTC-UHFFFAOYSA-N 0 0 269.304 1.276 1 5 CDBFRN O=[N+]([O-])c1cccc2c1N[C@H]1C([N+](=O)[O-])=CC=C[C@H]1N2 ZINC000027877707 171535669 /nfs/dbraw/zinc/53/56/69/171535669.db2.gz BMEVMAFDEZPJQZ-RDDDGLTNSA-N 0 0 274.236 1.900 1 5 CDBFRN COC[C@@H](O)Cn1c2ccc([N+](=O)[O-])cc2nc1C(C)=O ZINC000028764552 171573910 /nfs/dbraw/zinc/57/39/10/171573910.db2.gz XJVFUISOMHUQGH-JTQLQIEISA-N 0 0 293.279 1.154 1 5 CDBFRN O=C1CCCC(=O)N1C[C@H]1CCC[N+]2([O-])CCCC[C@@H]12 ZINC000085995096 717137378 /nfs/dbraw/zinc/13/73/78/717137378.db2.gz DHYFBYJAXSSJAF-LABGONDVSA-N 0 0 280.368 1.803 1 5 CDBFRN C[NH+](C)CCO[P@](=O)([O-])Cc1ccc([N+](=O)[O-])cc1 ZINC000103250454 185820254 /nfs/dbraw/zinc/82/02/54/185820254.db2.gz REHYVGIUNRBTDJ-UHFFFAOYSA-N 0 0 288.240 1.858 1 5 CDBFRN CC(=O)N(C)c1ccc2c(ccc[n+]2[O-])c1[N+](=O)[O-] ZINC000005808360 170142219 /nfs/dbraw/zinc/14/22/19/170142219.db2.gz ZLACEXCSOPOXPP-UHFFFAOYSA-N 0 0 261.237 1.364 1 5 CDBFRN O=c1c(O)c2[nH]ccc3c4ccccc4n(c3-2)c1=O ZINC000013482849 571702092 /nfs/dbraw/zinc/70/20/92/571702092.db2.gz XPMYKCPEDQIDCM-UHFFFAOYSA-N 0 0 252.229 1.850 1 5 endogenous,in-man CDBFRN CC1=NN2C(=O)COc3cc([N+](=O)[O-])ccc3[C@@H]2C1 ZINC000095582161 185011328 /nfs/dbraw/zinc/01/13/28/185011328.db2.gz SRHBDOAFJPZYDE-JTQLQIEISA-N 0 0 261.237 1.637 1 5 CDBFRN Cc1cc(=O)[nH]c(Sc2c(C)c[nH]c(=O)c2[N+](=O)[O-])n1 ZINC000005891906 170151106 /nfs/dbraw/zinc/15/11/06/170151106.db2.gz VIWVFWXUBXDKBK-UHFFFAOYSA-N 0 0 294.292 1.547 1 5 CDBFRN Nc1nc2ccnc(-c3cccc([N+](=O)[O-])c3)n2n1 ZINC000028241828 171553220 /nfs/dbraw/zinc/55/32/20/171553220.db2.gz TWPXWSSXXNFQHS-UHFFFAOYSA-N 0 0 256.225 1.282 1 5 CDBFRN CN1CCN(c2nnc(-c3ccc([N+](=O)[O-])o3)s2)CC1 ZINC000028522654 171562036 /nfs/dbraw/zinc/56/20/36/171562036.db2.gz VKDCTOSEJMNFGY-UHFFFAOYSA-N 0 0 295.324 1.458 1 5 CDBFRN O=C1C=CC[C@@H]2[C@@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@H]34 ZINC000033815334 560088992 /nfs/dbraw/zinc/08/89/92/560088992.db2.gz QMGGMESMCJCABO-HPTKLOPQSA-N 0 0 262.353 1.660 1 5 biogenic,in-vitro CDBFRN C[N+](C)(C)[C@H](COC(=O)c1ccc(O)cc1)CC(=O)[O-] ZINC000013352942 717107558 /nfs/dbraw/zinc/10/75/58/717107558.db2.gz PZULOZLBZCWPCR-NSHDSACASA-O 0 0 282.316 1.099 1 5 CDBFRN C[N+]1(C)CCc2c[nH]c3ccc(OS(=O)(=O)[O-])c1c23 ZINC000013434258 717108032 /nfs/dbraw/zinc/10/80/32/717108032.db2.gz VANPWLVSXXJWMF-UHFFFAOYSA-O 0 0 283.329 1.473 1 5 CDBFRN O=C(OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@H]12)c1ccccc1 ZINC000253714280 717168193 /nfs/dbraw/zinc/16/81/93/717168193.db2.gz ZMLQUVILQALWFC-IJEWVQPXSA-N 0 0 275.304 1.231 1 5 CDBFRN COC(=O)[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1[18F])C(C)C ZINC000101815223 185759443 /nfs/dbraw/zinc/75/94/43/185759443.db2.gz AKGKPLZKFJMCLS-JUBUZTSGSA-N 0 0 297.273 1.661 1 5 CDBFRN O=C1CCC[C@@H]2[C@@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@H]34 ZINC000004042223 184530193 /nfs/dbraw/zinc/53/01/93/184530193.db2.gz XVPBINOPNYFXID-HPTKLOPQSA-N 0 0 264.369 1.884 1 5 CDBFRN O=[N+]([O-])c1nccn1C[C@@H](O)CN1[C@@H]2CCCCCC[C@@H]21 ZINC000008461885 170336986 /nfs/dbraw/zinc/33/69/86/170336986.db2.gz WACDPCDWMSAOFB-CBOPYJBQSA-N 0 0 294.355 1.559 1 5 CDBFRN [NH3+][C@@H](CCCNc1c([N+](=O)[O-])cccc1[N+](=O)[O-])C(=O)[O-] ZINC000013780214 170593051 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ZINC000033815332 717121974 /nfs/dbraw/zinc/12/19/74/717121974.db2.gz QMGGMESMCJCABO-PWUXRVMCSA-N 0 0 262.353 1.660 1 5 CDBFRN C=C=C(C(=O)OC)[S@](=O)c1ccccc1[N+](=O)[O-] ZINC000005813109 170142346 /nfs/dbraw/zinc/14/23/46/170142346.db2.gz GEBFEMXUNDNPRU-GOSISDBHSA-N 0 0 267.262 1.544 1 5 CDBFRN Cc1ccc([C@@H](O)[C@@H](O)c2ncc([N+](=O)[O-])n2C)cc1 ZINC000040976745 174444383 /nfs/dbraw/zinc/44/43/83/174444383.db2.gz JIHZYWPNLZDHJY-VXGBXAGGSA-N 0 0 277.280 1.404 1 5 CDBFRN NS(=O)(=O)Oc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000028086097 171547162 /nfs/dbraw/zinc/54/71/62/171547162.db2.gz QSFVSDUQGAHPBL-UHFFFAOYSA-N 0 0 291.284 1.529 1 5 CDBFRN CC(=O)NC[C@H]1CN(c2cccc([N+](=O)[O-])c2)C(=O)O1 ZINC000040467000 174275642 /nfs/dbraw/zinc/27/56/42/174275642.db2.gz QKOTTZBXNDIJKH-NSHDSACASA-N 0 0 279.252 1.056 1 5 CDBFRN CCOC(=O)[C@H](CC(C)C)NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000066258733 521230991 /nfs/dbraw/zinc/23/09/91/521230991.db2.gz YDHARFQFIGUTML-VIFPVBQESA-N 0 0 298.295 1.895 1 5 CDBFRN 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/nfs/dbraw/zinc/16/34/61/717163461.db2.gz HEDMZNSOVOJZIQ-IBFPWHTOSA-N 0 0 281.396 1.641 1 5 CDBFRN CN1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ZINC000038227923 174137453 /nfs/dbraw/zinc/13/74/53/174137453.db2.gz YLZDMOSAEQTTBH-UHFFFAOYSA-N 0 0 288.307 1.464 1 5 CDBFRN O=C1CCC[C@@H]2[C@@H]3C[C@H](CN12)[C@@H]1CCCC[N+]1([O-])C3 ZINC000039291277 717126660 /nfs/dbraw/zinc/12/66/60/717126660.db2.gz LQMLWHXYFHXGTC-PGYJIRRASA-N 0 0 264.369 1.884 1 5 CDBFRN O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)N=C(NC1CC1)S2 ZINC000095584934 185012202 /nfs/dbraw/zinc/01/22/02/185012202.db2.gz ALZAPEUARCOCMV-UHFFFAOYSA-N 0 0 299.333 1.497 1 5 CDBFRN COc1ccc(/C=C/c2ncc([N+](=O)[O-])n2CCO)cc1 ZINC000103255949 185821354 /nfs/dbraw/zinc/82/13/54/185821354.db2.gz AHYOLLDPDOLIDY-QPJJXVBHSA-N 0 0 289.291 1.963 1 5 CDBFRN O=C(OCc1cccc([N+](=O)[O-])c1)c1ccc[nH]c1=O ZINC000016050536 170686559 /nfs/dbraw/zinc/68/65/59/170686559.db2.gz LKCCCTMPQIKKKZ-UHFFFAOYSA-N 0 0 274.232 1.640 3 5 CDBFRN O=C1CC=C[C@@H]2[C@H]3CCC[N+]4([O-])CCC[C@@H](CN12)[C@@H]34 ZINC000169393046 717156495 /nfs/dbraw/zinc/15/64/95/717156495.db2.gz QWYHNXHWLWZPKC-LHDUFFHYSA-N 0 0 262.353 1.660 1 5 CDBFRN O=C(OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12)c1ccccc1 ZINC000253714277 717168223 /nfs/dbraw/zinc/16/82/23/717168223.db2.gz ZMLQUVILQALWFC-IIAWOOMASA-N 0 0 275.304 1.231 1 5 CDBFRN CC(=O)c1cccn1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000005884616 170150071 /nfs/dbraw/zinc/15/00/71/170150071.db2.gz JFVAYFMVEJXXAS-UHFFFAOYSA-N 0 0 294.288 1.836 1 5 CDBFRN O=C(c1ccccc1[N+](=O)[O-])N1C(=O)CCCC1=O ZINC000013473751 170554225 /nfs/dbraw/zinc/55/42/25/170554225.db2.gz OSCFWOPLMHYBFD-UHFFFAOYSA-N 0 0 262.221 1.274 1 5 CDBFRN O=C(Cc1ccccc1)OCC1=CC[N@@+]2([O-])CC[C@@H](O)[C@@H]12 ZINC000253692959 717168034 /nfs/dbraw/zinc/16/80/34/717168034.db2.gz WVBPDSBXXQQJGX-DJIMGWMZSA-N 0 0 289.331 1.160 1 5 CDBFRN O=c1cc(NCCO)nc2c3ccccc3ccn12 ZINC000013608221 170568970 /nfs/dbraw/zinc/56/89/70/170568970.db2.gz RJTRDYNXVMRCQR-UHFFFAOYSA-N 0 0 255.277 1.252 1 5 CDBFRN Cc1[nH]nc2c1N=C(c1ccc([N+](=O)[O-])cc1)CNC2=O ZINC000027742774 171531401 /nfs/dbraw/zinc/53/14/01/171531401.db2.gz IYMPEMCWUPNFIP-UHFFFAOYSA-N 0 0 285.263 1.491 1 5 CDBFRN CC1(C)C=C(C(=O)NCCO)c2cc([N+](=O)[O-])ccc2O1 ZINC000040465581 174274561 /nfs/dbraw/zinc/27/45/61/174274561.db2.gz UHKOSYNUYZVSEB-UHFFFAOYSA-N 0 0 292.291 1.258 1 5 CDBFRN O=C1CCC[C@H]2[C@@H]3CCC[N+]4([O-])CCC[C@H](CN12)[C@H]34 ZINC000001531936 717088574 /nfs/dbraw/zinc/08/85/74/717088574.db2.gz XVPBINOPNYFXID-GALOSNBCSA-N 0 0 264.369 1.884 1 5 CDBFRN O=[N+]([O-])c1cccc(COc2ccc3c(c2)no[n+]3[O-])c1 ZINC000095576940 185011318 /nfs/dbraw/zinc/01/13/18/185011318.db2.gz KDYDHPCMBCNGFY-UHFFFAOYSA-N 0 0 287.231 1.948 1 5 CDBFRN CCOC(=O)/C=C/c1nc2sccn2c1[N+](=O)[O-] ZINC000049525638 520400320 /nfs/dbraw/zinc/40/03/20/520400320.db2.gz PWAWRYDOMVUYRM-ONEGZZNKSA-N 0 0 267.266 1.880 1 5 CDBFRN O=c1[nH]c2cc(-c3cccnc3)c([N+](=O)[O-])cc2[nH]c1=O ZINC000013734415 170583898 /nfs/dbraw/zinc/58/38/98/170583898.db2.gz CLOMETBMXBSALD-UHFFFAOYSA-N 0 0 284.231 1.187 1 5 CDBFRN Cc1c(Cl)cc2[nH]c(=O)c(=O)[nH]c2c1[N+](=O)[O-] ZINC000000006737 169504864 /nfs/dbraw/zinc/50/48/64/169504864.db2.gz CODLITRXBIRDTG-UHFFFAOYSA-N 0 0 255.617 1.499 1 5 investigational CDBFRN CC(=O)Nc1cc2nc3cc(CO)ccc3oc-2cc1=O ZINC000005160596 170072136 /nfs/dbraw/zinc/07/21/36/170072136.db2.gz AUBMZQABQDPFKS-UHFFFAOYSA-N 0 0 284.271 1.744 1 5 in-vitro CDBFRN COC(=O)c1ccc2nc3ccc(Cl)nn3c(=O)c2c1 ZINC000028019709 171545108 /nfs/dbraw/zinc/54/51/08/171545108.db2.gz ULCZHRWFRXEHJL-UHFFFAOYSA-N 0 0 289.678 1.683 1 5 CDBFRN Cc1nc(CS(=O)(=O)c2ccccc2)c([N+](=O)[O-])n1C ZINC000040407092 174254187 /nfs/dbraw/zinc/25/41/87/174254187.db2.gz BRIXTKQXSTVPBV-UHFFFAOYSA-N 0 0 295.320 1.611 1 5 CDBFRN CCOc1nc(C)c([N+](=O)[O-])c(-n2ccnc2C)n1 ZINC000040766878 174398306 /nfs/dbraw/zinc/39/83/06/174398306.db2.gz MAEYMMCWICBISF-UHFFFAOYSA-N 0 0 263.257 1.586 1 5 CDBFRN Nc1nc(N)c2cc(Cc3ccc([N+](=O)[O-])cc3)cnc2n1 ZINC000045168856 175320005 /nfs/dbraw/zinc/32/00/05/175320005.db2.gz OVTBXNQQPZVZBA-UHFFFAOYSA-N 0 0 296.290 1.688 1 5 CDBFRN O=c1cccc([C@@H]2C[C@H](CO)[C@H]3CCCC[N+]3([O-])C2)[nH]1 ZINC000146807345 717153680 /nfs/dbraw/zinc/15/36/80/717153680.db2.gz NASKGFSTBGMXMI-ODHPIICFSA-N 0 0 278.352 1.338 1 5 CDBFRN COc1cccc2nc3cccc(C(N)=O)c3nc21 ZINC000027982632 171541601 /nfs/dbraw/zinc/54/16/01/171541601.db2.gz MJRFBSHDKBCQOC-UHFFFAOYSA-N 0 0 253.261 1.891 1 5 CDBFRN Cc1nc([N+](=O)[O-])c([N+](=O)[O-])n1CC(=O)c1ccccc1 ZINC000040408921 174254220 /nfs/dbraw/zinc/25/42/20/174254220.db2.gz LMIMNQVYFSGZFF-UHFFFAOYSA-N 0 0 290.235 1.891 1 5 CDBFRN O=C(CC[N+](=O)[O-])N1CCN(c2ccccc2)CC1 ZINC000072116184 176318749 /nfs/dbraw/zinc/31/87/49/176318749.db2.gz LDDDTEZNWFWOGC-UHFFFAOYSA-N 0 0 263.297 1.002 1 5 CDBFRN CCn1c2ccccc2cc2c(=O)nc(NCCO)nc1-2 ZINC000028651865 171569748 /nfs/dbraw/zinc/56/97/48/171569748.db2.gz TZNDYGLVDKLOIO-UHFFFAOYSA-N 0 0 284.319 1.320 1 5 CDBFRN [NH3+][C@@H](Cc1ccc2ccc3cccnc3c2n1)C(=O)[O-] ZINC000006548293 170212300 /nfs/dbraw/zinc/21/23/00/170212300.db2.gz LODBCIBKOKOGNL-LBPRGKRZSA-N 0 0 267.288 1.737 1 5 in-vivo CDBFRN COc1nc([N+](=O)[O-])cn1C[C@@H](O)c1ccc(F)cc1 ZINC000066112194 524988753 /nfs/dbraw/zinc/98/87/53/524988753.db2.gz WJZMUSPHDXWWPJ-SNVBAGLBSA-N 0 0 281.243 1.673 1 5 CDBFRN O=[N+]([O-])c1nccn1C[C@@H](O)CN1[C@H]2CCCCCC[C@@H]21 ZINC000013885723 170606368 /nfs/dbraw/zinc/60/63/68/170606368.db2.gz WACDPCDWMSAOFB-AGIUHOORSA-N 0 0 294.355 1.559 1 5 CDBFRN COc1ccc([N+](=O)[O-])c2c1C[C@H]1[C@H](C2)OCCN1C ZINC000040498364 174295931 /nfs/dbraw/zinc/29/59/31/174295931.db2.gz GCLZZYVNKLQPLZ-JSGCOSHPSA-N 0 0 278.308 1.401 1 5 CDBFRN COc1cc2nc3c([nH]c(=O)c4ccccc34)n2cn1 ZINC000045351058 175361748 /nfs/dbraw/zinc/36/17/48/175361748.db2.gz GYKBNNSJFMLXTA-UHFFFAOYSA-N 0 0 266.260 1.733 1 5 CDBFRN O=C(OCC1=CC[N+]2([O-])CC[C@@H](O)[C@H]12)c1ccccc1 ZINC000027752196 717115267 /nfs/dbraw/zinc/11/52/67/717115267.db2.gz ZMLQUVILQALWFC-CNYCQXTOSA-N 0 0 275.304 1.231 1 5 CDBFRN CCCNC(=O)[C@H](CC)NC(=O)c1cccc([N+](=O)[O-])c1 ZINC000036389117 172629550 /nfs/dbraw/zinc/62/95/50/172629550.db2.gz ZRDBYPXFLGEHQN-LBPRGKRZSA-N 0 0 293.323 1.629 3 5 CDBFRN Cc1onc2c1c(C)nn(-c1cccc([N+](=O)[O-])c1)c2=O ZINC000045336894 175360910 /nfs/dbraw/zinc/36/09/10/175360910.db2.gz SRAVPMOHCZSOBK-UHFFFAOYSA-N 0 0 286.247 1.899 1 5 CDBFRN CCC/C=C/C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000085589692 571785203 /nfs/dbraw/zinc/78/52/03/571785203.db2.gz JUAQYRSUSCWTQK-AEZGRPFRSA-O 0 0 258.338 1.435 1 5 endogenous,in-man CDBFRN Nc1ncn(Cc2ccccc2[N+](=O)[O-])c2ncnc1-2 ZINC000169339201 188659699 /nfs/dbraw/zinc/65/96/99/188659699.db2.gz MUZJWHBUMMPNJG-UHFFFAOYSA-N 0 0 270.252 1.317 1 5 CDBFRN Cc1ccc([C@@H](O)[C@H](O)c2ncc([N+](=O)[O-])n2C)cc1 ZINC000040976741 174444507 /nfs/dbraw/zinc/44/45/07/174444507.db2.gz JIHZYWPNLZDHJY-NEPJUHHUSA-N 0 0 277.280 1.404 1 5 CDBFRN