smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCc1cccs1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000017909491 182087699 /nfs/dbraw/zinc/08/76/99/182087699.db2.gz QJEDYRSXQHVDOO-UHFFFAOYSA-N 0 0 321.314 2.537 2 5 DFBFRN O=c1[nH]c2ccccc2c(=O)n2cc3nc4ccccc4c-3cc12 ZINC000100688234 193802995 /nfs/dbraw/zinc/80/29/95/193802995.db2.gz GHDSSRJCUOXJSF-UHFFFAOYSA-N 0 0 313.316 2.794 1 5 DFBFRN CNC(=O)NC(=O)[C@@H](CC1CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000038841162 183011156 /nfs/dbraw/zinc/01/11/56/183011156.db2.gz MMQUFTWSIKXRGI-AWEZNQCLSA-N 0 0 319.361 2.714 1 5 DFBFRN COC(=O)c1cc([N+](=O)[O-])c(NC(C)=O)cc1OC1CCCC1 ZINC000040430371 183066295 /nfs/dbraw/zinc/06/62/95/183066295.db2.gz OEVPCFSIXZACPC-UHFFFAOYSA-N 0 0 322.317 2.661 1 5 DFBFRN NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccccc1[N+](=O)[O-] ZINC000064512347 184298733 /nfs/dbraw/zinc/29/87/33/184298733.db2.gz AQGTUBOJXORWCG-UHFFFAOYSA-N 0 0 308.297 2.751 1 5 DFBFRN N/N=c1\c2ccccc2c2cc3c4ccccc4/c(=N\N)c3cc21 ZINC000005722193 181277056 /nfs/dbraw/zinc/27/70/56/181277056.db2.gz VCWMEMPTAIXINL-BLVCXSLXSA-N 0 0 310.360 2.724 1 5 DFBFRN O=[N+]([O-])c1ccc2c(c1)C[C@H]([C@@H](c1ccccc1)n1cncn1)O2 ZINC000026187107 182432717 /nfs/dbraw/zinc/43/27/17/182432717.db2.gz CZLPBYKBKVIBNS-IAGOWNOFSA-N 0 0 322.324 2.779 1 5 DFBFRN O=[N+]([O-])c1cn(-c2c3ccoc3nc3cc4c(cc32)OCO4)cn1 ZINC000029043873 182549890 /nfs/dbraw/zinc/54/98/90/182549890.db2.gz HWKHAKCDXPSQQJ-UHFFFAOYSA-N 0 0 324.252 2.804 1 5 DFBFRN O=[N+]([O-])c1ccc(CNc2cc(Cl)nc3ccnn32)cc1 ZINC000040895917 183147476 /nfs/dbraw/zinc/14/74/76/183147476.db2.gz ZGQJODSAGCOFGG-UHFFFAOYSA-N 0 0 303.709 2.903 1 5 DFBFRN Cn1c(C(C)(C)OC(=O)Nc2ccccc2)cnc1[N+](=O)[O-] ZINC000169341417 197744763 /nfs/dbraw/zinc/74/47/63/197744763.db2.gz PRMBKQCCUHMHDE-UHFFFAOYSA-N 0 0 304.306 2.812 1 5 DFBFRN O=C(CCc1cc2c(cc1[N+](=O)[O-])OCO2)Nc1ccccc1 ZINC000096935512 185392843 /nfs/dbraw/zinc/39/28/43/185392843.db2.gz MDRSWYRXMWFSJM-UHFFFAOYSA-N 0 0 314.297 2.895 1 5 DFBFRN CC[C@@](C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000013581053 181865174 /nfs/dbraw/zinc/86/51/74/181865174.db2.gz LMARIDXGCLHEQB-LLVKDONJSA-N 0 0 306.240 2.713 1 5 DFBFRN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)cc1C ZINC000015174347 181990744 /nfs/dbraw/zinc/99/07/44/181990744.db2.gz KNDZZXVHNSHIMQ-UHFFFAOYSA-N 0 0 321.358 2.603 1 5 DFBFRN COC(=O)c1cc(Cc2ccc(OC)cc2)cc([N+](=O)[O-])c1 ZINC000021987333 182302511 /nfs/dbraw/zinc/30/25/11/182302511.db2.gz RQPGPMIWMQJYNZ-UHFFFAOYSA-N 0 0 301.298 2.981 2 5 DFBFRN O=[N+]([O-])c1ccc(-n2nnnc2SCc2ccccc2)cc1 ZINC000059364932 184137470 /nfs/dbraw/zinc/13/74/70/184137470.db2.gz UNVBLNNDNBIZSF-UHFFFAOYSA-N 0 0 313.342 2.863 1 5 DFBFRN O=[N+]([O-])c1ccc(SC(=S)N2CCCC2)c([N+](=O)[O-])c1 ZINC000007984193 425658072 /nfs/dbraw/zinc/65/80/72/425658072.db2.gz KKPMDHCVTFXQJJ-UHFFFAOYSA-N 0 0 313.360 2.976 1 5 DFBFRN CC(=O)N[C@H](CC(=O)c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000072113686 517361473 /nfs/dbraw/zinc/36/14/73/517361473.db2.gz CZBJBUITSWZIQD-CYBMUJFWSA-N 0 0 302.286 2.638 1 5 DFBFRN CCO[P@@](=O)(NC(C)C)Oc1cc(C)c([N+](=O)[O-])cn1 ZINC000096927534 185392008 /nfs/dbraw/zinc/39/20/08/185392008.db2.gz WBOXXALKBMFNKY-FQEVSTJZSA-N 0 0 303.255 2.820 1 5 DFBFRN C[C@@H](O)Cn1c(/C=C/c2ccc(Cl)cc2)ncc1[N+](=O)[O-] ZINC000096929042 185392341 /nfs/dbraw/zinc/39/23/41/185392341.db2.gz XPRNKSCDBLSGRL-LJJSCBMDSA-N 0 0 307.737 2.996 1 5 DFBFRN COc1cc(OC)c2c(=O)c3cccc([N+](=O)[O-])c3n(C)c2c1 ZINC000005579963 181259639 /nfs/dbraw/zinc/25/96/39/181259639.db2.gz ZIOJEGSNDOJKBF-UHFFFAOYSA-N 0 0 314.297 2.617 1 5 DFBFRN CCOC(=O)c1ccc([C@H](O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000021990617 182302293 /nfs/dbraw/zinc/30/22/93/182302293.db2.gz JIOSDTQFIXMHSE-OAHLLOKOSA-N 0 0 301.298 2.853 2 5 DFBFRN COc1ccc(-c2nnc3nnc4c5ccccc5[nH]c4n32)cc1 ZINC000098085377 193783334 /nfs/dbraw/zinc/78/33/34/193783334.db2.gz FQQVQRKYFCMEFK-UHFFFAOYSA-N 0 0 316.324 2.829 1 5 DFBFRN NC(=O)c1cc(-c2ccncc2)[nH]c1-c1cccc([N+](=O)[O-])c1 ZINC000064512349 184298623 /nfs/dbraw/zinc/29/86/23/184298623.db2.gz QTMSXNQGBZJNRQ-UHFFFAOYSA-N 0 0 308.297 2.751 1 5 DFBFRN C[C@@H](O)CCOc1cc(O)c2c(c1)oc1cccc(O)c1c2=O ZINC000014821974 560226800 /nfs/dbraw/zinc/22/68/00/560226800.db2.gz BVGCPICXZZPKED-SECBINFHSA-N 0 0 316.309 2.507 1 5 biogenic,in-vitro DFBFRN C[C@H](O)Cn1c(/C=C/c2ccc(Cl)cc2)ncc1[N+](=O)[O-] ZINC000096929041 185392360 /nfs/dbraw/zinc/39/23/60/185392360.db2.gz XPRNKSCDBLSGRL-QBBOHKLWSA-N 0 0 307.737 2.996 1 5 DFBFRN O=c1nc2ccc(Cl)cn2cc1Cc1ccc([N+](=O)[O-])cc1 ZINC000169331047 197742178 /nfs/dbraw/zinc/74/21/78/197742178.db2.gz GJUXUJWFAMEMTJ-UHFFFAOYSA-N 0 0 315.716 2.847 1 5 DFBFRN Cn1ccc2c(c1=O)C(=O)c1nccc3c4ccccc4nc-2c31 ZINC000003818774 181046958 /nfs/dbraw/zinc/04/69/58/181046958.db2.gz HHTUKGISODJJKH-UHFFFAOYSA-N 0 0 313.316 2.693 1 5 DFBFRN CCn1c2ccccc2c2cc(NC(=O)CN(C)C)ccc2c1=O ZINC000003961189 181059374 /nfs/dbraw/zinc/05/93/74/181059374.db2.gz XHYODIHHGBANJG-UHFFFAOYSA-N 0 0 323.396 2.675 1 5 DFBFRN CC(=O)OCCCc1c(Br)cccc1[N+](=O)[O-] ZINC000021994852 182302500 /nfs/dbraw/zinc/30/25/00/182302500.db2.gz SBAKVBVAPCBZDW-UHFFFAOYSA-N 0 0 302.124 2.853 2 5 DFBFRN O=C1NC(=O)C(=Cc2ccc(-c3ccc([N+](=O)[O-])o3)o2)S1 ZINC000038265758 182996666 /nfs/dbraw/zinc/99/66/66/182996666.db2.gz FHOWHRLSXRJEGB-UITAMQMPSA-N 0 0 306.255 2.772 1 5 DFBFRN CCCCOc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC ZINC000040956586 183151496 /nfs/dbraw/zinc/15/14/96/183151496.db2.gz UXIKKIPJILAONX-UHFFFAOYSA-N 0 0 310.306 2.519 1 5 DFBFRN CN1c2cc([N+](=O)[O-])ccc2N2Cc3ccccc3C[C@@H]2C1=O ZINC000084651833 192451426 /nfs/dbraw/zinc/45/14/26/192451426.db2.gz UCVADEZOFJVURI-MRXNPFEDSA-N 0 0 309.325 2.503 1 5 DFBFRN COc1ccccc1-c1nnc2nnc3c4ccccc4[nH]c3n21 ZINC000098085677 193783798 /nfs/dbraw/zinc/78/37/98/193783798.db2.gz JGILAQQWXUBRJG-UHFFFAOYSA-N 0 0 316.324 2.829 1 5 DFBFRN CN1c2cc([N+](=O)[O-])ccc2N2CCc3ccccc3C[C@H]2C1=O ZINC000036470612 134696063 /nfs/dbraw/zinc/69/60/63/134696063.db2.gz DJBBSUNNZHQEJI-KRWDZBQOSA-N 0 0 323.352 2.545 1 5 DFBFRN CC(C)CNc1nc(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2s1 ZINC000096910791 185390957 /nfs/dbraw/zinc/39/09/57/185390957.db2.gz WJFAPQRTCSKFFY-UHFFFAOYSA-N 0 0 324.318 2.541 1 5 DFBFRN COc1ccc(CNc2ccc([N+](=O)[O-])cc2N)c(OC)c1 ZINC000072171002 191069113 /nfs/dbraw/zinc/06/91/13/191069113.db2.gz IZZYFVBQBYYOAT-UHFFFAOYSA-N 0 0 303.318 2.806 1 5 DFBFRN CC(=O)N1N=C(c2ccccc2)O[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000072179161 191070273 /nfs/dbraw/zinc/07/02/73/191070273.db2.gz FAUNHAQXBMXMCX-INIZCTEOSA-N 0 0 311.297 2.834 1 5 DFBFRN Cn1c(-c2ccc([N+](=O)[O-])cc2)nc2ncnc(N3CCCC3)c21 ZINC000058599376 184124692 /nfs/dbraw/zinc/12/46/92/184124692.db2.gz LSSORZCRELYSLQ-UHFFFAOYSA-N 0 0 324.344 2.539 1 5 DFBFRN O=c1c2c(O)cccc2oc2c3c(cc(O)c12)O[C@@H]1OC=C[C@@H]31 ZINC000014715664 560100051 /nfs/dbraw/zinc/10/00/51/560100051.db2.gz RQQOEIJLJPCYJR-SKLCBMLGSA-N 0 0 310.261 2.703 1 5 endogenous,in-man DFBFRN COc1cc(O)c2c(c1)oc1cc(OC)c(OC)cc1c2=O ZINC000006483508 560205910 /nfs/dbraw/zinc/20/59/10/560205910.db2.gz YBXGACGRJWDKHC-UHFFFAOYSA-N 0 0 302.282 2.678 3 5 biogenic,in-vitro DFBFRN CC[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(F)(F)F ZINC000005337321 181230935 /nfs/dbraw/zinc/23/09/35/181230935.db2.gz UWEZRUUIOMMTIE-SECBINFHSA-N 0 0 321.211 2.574 2 5 DFBFRN CN1c2ccccc2[C@H]2c3c(O)ccc(O)c3C=C([N+](=O)[O-])[C@@H]21 ZINC000005582847 181260658 /nfs/dbraw/zinc/26/06/58/181260658.db2.gz FBORASWGOQAZHS-IRXDYDNUSA-N 0 0 310.309 2.679 1 5 DFBFRN Cc1ccc(N2C(=O)[C@H]3CC=C[C@H](C)[C@@H]3C2=O)cc1[N+](=O)[O-] ZINC000017886182 182086968 /nfs/dbraw/zinc/08/69/68/182086968.db2.gz PFVMRCJKUNJOLH-JKOKRWQUSA-N 0 0 300.314 2.605 2 5 DFBFRN NC(=O)c1cc(-c2ccncc2)[nH]c1-c1ccc([N+](=O)[O-])cc1 ZINC000064513166 184298449 /nfs/dbraw/zinc/29/84/49/184298449.db2.gz RJQLXNPZBURUJK-UHFFFAOYSA-N 0 0 308.297 2.751 1 5 DFBFRN CC(C)(CO)[C@H]1Nc2ccc([N+](=O)[O-])cc2[C@H]2OCCC[C@H]21 ZINC000073140067 191282509 /nfs/dbraw/zinc/28/25/09/191282509.db2.gz DGJSPTQAOYAGFJ-UGFHNGPFSA-N 0 0 306.362 2.875 1 5 DFBFRN O=[N+]([O-])c1cccc(C2=NN[C@H](c3ccc4c(c3)OCO4)C2)c1 ZINC000096932535 185392476 /nfs/dbraw/zinc/39/24/76/185392476.db2.gz FUSISEGLMOFJTR-AWEZNQCLSA-N 0 0 311.297 2.762 1 5 DFBFRN O=[N+]([O-])c1ccc(-c2nnc3n2N[C@@H](c2cccs2)S3)o1 ZINC000072178183 191071164 /nfs/dbraw/zinc/07/11/64/191071164.db2.gz MNIADELHASPTBL-SNVBAGLBSA-N 0 0 321.343 2.856 1 5 DFBFRN O=C1c2ccc([N+](=O)[O-])cc2[C@@]2(c3ccccc3)SCCN12 ZINC000006582017 181356974 /nfs/dbraw/zinc/35/69/74/181356974.db2.gz LHQJLLPZMOMOLL-MRXNPFEDSA-N 0 0 312.350 2.999 1 5 DFBFRN COC(=O)c1c(C)[nH]c(C)c1C(=O)c1ccccc1[N+](=O)[O-] ZINC000013832918 181904904 /nfs/dbraw/zinc/90/49/04/181904904.db2.gz YQGNPBVVPMSYTG-UHFFFAOYSA-N 0 0 302.286 2.557 1 5 DFBFRN Cn1c(CCc2ccc(Br)cc2)ncc1[N+](=O)[O-] ZINC000040424946 183064981 /nfs/dbraw/zinc/06/49/81/183064981.db2.gz LUMJVXSKSXUYLC-UHFFFAOYSA-N 0 0 310.151 2.876 1 5 DFBFRN NC(=O)c1c(F)c(Cl)c2[nH]c3ccccc3c(=O)c2c1F ZINC000058603618 184124564 /nfs/dbraw/zinc/12/45/64/184124564.db2.gz GWFJMOATUGODPQ-UHFFFAOYSA-N 0 0 308.671 2.712 1 5 DFBFRN Cc1ccc2c(c1)cc1c(=O)nc(N3CCCCC3)nc-1n2C ZINC000028651847 134671806 /nfs/dbraw/zinc/67/18/06/134671806.db2.gz XHDHVCWVAGVOQC-UHFFFAOYSA-N 0 0 308.385 2.732 1 5 DFBFRN COc1ccc2oc3c(ccc(O)c3OC)c(=O)c2c1OC ZINC000014764196 560225755 /nfs/dbraw/zinc/22/57/55/560225755.db2.gz BKSUQMQAIGVECD-UHFFFAOYSA-N 0 0 302.282 2.678 1 5 biogenic,in-vitro DFBFRN O=[N+]([O-])c1ccc(-c2nnc3n2N[C@H](c2cccs2)S3)o1 ZINC000072178184 191070862 /nfs/dbraw/zinc/07/08/62/191070862.db2.gz MNIADELHASPTBL-JTQLQIEISA-N 0 0 321.343 2.856 1 5 DFBFRN CCOC(=O)c1cc2c(ccc(NC(C)=O)c2[N+](=O)[O-])s1 ZINC000006004773 181305002 /nfs/dbraw/zinc/30/50/02/181305002.db2.gz DJWVCDGXXXDBMO-UHFFFAOYSA-N 0 0 308.315 2.945 1 5 DFBFRN COCc1c(OC)cc(OC)c2c(=O)c3ccccc3n(C)c12 ZINC000040847105 183141100 /nfs/dbraw/zinc/14/11/00/183141100.db2.gz PVLDRAMAPJYLBD-UHFFFAOYSA-N 0 0 313.353 2.855 1 5 DFBFRN CC[C@H](C)Oc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC ZINC000040956577 183151505 /nfs/dbraw/zinc/15/15/05/183151505.db2.gz LQYRBYQAPRDQIE-QMMMGPOBSA-N 0 0 310.306 2.517 1 5 DFBFRN COc1ccc(/C=C/c2ncc([N+](=O)[O-])n2C)c(OC)c1OC ZINC000040973039 183153526 /nfs/dbraw/zinc/15/35/26/183153526.db2.gz ZDGPUJCWVYRJDC-SOFGYWHQSA-N 0 0 319.317 2.525 1 5 DFBFRN C/C(=C\C[C@@]12CCN(C)[C@@H]1[N+](C)(C)c1ccccc12)C(=O)[O-] ZINC000043120701 183338909 /nfs/dbraw/zinc/33/89/09/183338909.db2.gz DVBZNARPPNBKQX-IDPXHPCFSA-O 0 0 301.410 2.588 1 5 DFBFRN COc1ccc2oc3ccc(O)c(OC)c3c(=O)c2c1OC ZINC000014764306 560225834 /nfs/dbraw/zinc/22/58/34/560225834.db2.gz AAYYAURDUHQZGK-UHFFFAOYSA-N 0 0 302.282 2.678 1 5 biogenic,in-vitro DFBFRN Cc1nc(NCc2ccc([N+](=O)[O-])cc2)nc(C(F)(F)F)n1 ZINC000103283032 185443944 /nfs/dbraw/zinc/44/39/44/185443944.db2.gz IXAKINJJCDRZHQ-UHFFFAOYSA-N 0 0 313.239 2.719 1 5 DFBFRN COc1cccc2c3c4c(cc5c3c(c(O)c12)OC5=O)OCO4 ZINC000013372689 290911034 /nfs/dbraw/zinc/91/10/34/290911034.db2.gz ADPJAKSPWNSSMO-UHFFFAOYSA-N 0 0 310.261 2.969 1 5 biogenic,in-vitro DFBFRN O=C1C(=O)N2CCc3cc4c(c5c6ccccc6c1c2c35)OCO4 ZINC000085996591 290912006 /nfs/dbraw/zinc/91/20/06/290912006.db2.gz FMLHJJVSHOCVAU-UHFFFAOYSA-N 0 0 317.300 2.807 1 5 endogenous,in-man DFBFRN COc1ccc2oc3c(cc(OC)c(OC)c3OC)c(=O)c2c1 ZINC000005811083 181285867 /nfs/dbraw/zinc/28/58/67/181285867.db2.gz QPTYQJBRCIANSR-UHFFFAOYSA-N 0 0 316.309 2.981 1 5 DFBFRN CC(C)[C@@H]([NH2+]Cc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)[O-] ZINC000005884159 181293001 /nfs/dbraw/zinc/29/30/01/181293001.db2.gz IEBSGLZZVOUHQG-GOSISDBHSA-N 0 0 324.380 2.825 1 5 DFBFRN CC(C)CCC[C@@H](C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000012496860 571695940 /nfs/dbraw/zinc/69/59/40/571695940.db2.gz QBYXBONNCVATNQ-KGLIPLIRSA-O 0 0 302.435 2.542 1 5 endogenous,in-man DFBFRN C[C@H](O)Cn1c(/C=C/c2cccc(Cl)c2)ncc1[N+](=O)[O-] ZINC000096929045 185392370 /nfs/dbraw/zinc/39/23/70/185392370.db2.gz VFCBMZPXUWGQNL-PORFMDCZSA-N 0 0 307.737 2.996 1 5 DFBFRN CCCCNc1nn2c(nnc2-c2ccc([N+](=O)[O-])o2)s1 ZINC000072142760 191050040 /nfs/dbraw/zinc/05/00/40/191050040.db2.gz DZXDVCJBTOOOPU-UHFFFAOYSA-N 0 0 308.323 2.566 1 5 DFBFRN CC(=O)N1N=C(c2ccccc2)O[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000072179162 191070635 /nfs/dbraw/zinc/07/06/35/191070635.db2.gz FAUNHAQXBMXMCX-MRXNPFEDSA-N 0 0 311.297 2.834 1 5 DFBFRN CN1c2cc([N+](=O)[O-])ccc2N2Cc3ccccc3C[C@H]2C1=O ZINC000084651834 192451674 /nfs/dbraw/zinc/45/16/74/192451674.db2.gz UCVADEZOFJVURI-INIZCTEOSA-N 0 0 309.325 2.503 1 5 DFBFRN CSC1=N[C@H](c2cccc([N+](=O)[O-])c2)C2=C(COC2=O)N1 ZINC000003806661 181046179 /nfs/dbraw/zinc/04/61/79/181046179.db2.gz FEXKPNPFAQYTIZ-LLVKDONJSA-N 0 0 305.315 2.609 1 5 DFBFRN Cc1cccc(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c1C ZINC000040980345 183154269 /nfs/dbraw/zinc/15/42/69/183154269.db2.gz KLTDDXPPFBUKPE-UHFFFAOYSA-N 0 0 321.358 2.603 1 5 DFBFRN O=[N+]([O-])c1ccc(/N=c2\ssnc2Cl)c([N+](=O)[O-])c1 ZINC000100475182 275034943 /nfs/dbraw/zinc/03/49/43/275034943.db2.gz GZOWEEMEPIMVHO-NTMALXAHSA-N 0 0 318.723 2.907 1 5 DFBFRN COc1cc2c3cccc4c3n(c(=O)c2c(OC)c1OC)CC4 ZINC000013373879 560215296 /nfs/dbraw/zinc/21/52/96/560215296.db2.gz BGIBVSAIZCYFGM-UHFFFAOYSA-N 0 0 311.337 2.737 1 5 biogenic,in-vitro DFBFRN CC(=O)N1N=C(c2ccc(C)cc2)O[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000096913466 185391283 /nfs/dbraw/zinc/39/12/83/185391283.db2.gz VIGIDYVIGKGRNR-HNNXBMFYSA-N 0 0 315.285 2.735 1 5 DFBFRN C[C@@H](O)Cn1c(/C=C/c2ccccc2Cl)ncc1[N+](=O)[O-] ZINC000096929058 185392315 /nfs/dbraw/zinc/39/23/15/185392315.db2.gz GZWCBWIDMFWBOX-VQCYPWCPSA-N 0 0 307.737 2.996 1 5 DFBFRN COc1cc([N+](=O)[O-])c(OC)cc1-c1cn2nc(C)sc2n1 ZINC000073164770 191287200 /nfs/dbraw/zinc/28/72/00/191287200.db2.gz YAPRBKOTNURLTJ-UHFFFAOYSA-N 0 0 320.330 2.692 1 5 DFBFRN Cc1nn(CC(=O)N[C@@H](C)c2ccccc2C)c(C)c1[N+](=O)[O-] ZINC000017963336 182087924 /nfs/dbraw/zinc/08/79/24/182087924.db2.gz FSZGWGLNYRTDQH-NSHDSACASA-N 0 0 316.361 2.594 2 5 DFBFRN Cc1ccc(OCC(=O)N[C@H]2CCC[C@H](C)[C@H]2C)c([N+](=O)[O-])n1 ZINC000021685808 182283359 /nfs/dbraw/zinc/28/33/59/182283359.db2.gz KDJZMDIWLKLBRR-UHTWSYAYSA-N 0 0 321.377 2.618 1 5 DFBFRN O=Cc1ccc(Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c(O)c1 ZINC000028871031 182542717 /nfs/dbraw/zinc/54/27/17/182542717.db2.gz GUYJZRAYSUHALL-UHFFFAOYSA-N 0 0 304.214 2.813 1 5 DFBFRN O=[N+]([O-])c1cccc(/C=C/c2nc3ccccc3n3nnnc23)c1 ZINC000040403411 183061737 /nfs/dbraw/zinc/06/17/37/183061737.db2.gz KHKMFBMQYIEJBU-CMDGGOBGSA-N 0 0 318.296 2.751 1 5 DFBFRN O=C(Nc1ccc([N+](=O)[O-])cc1)c1coc2ccccc2c1=O ZINC000072108768 191038064 /nfs/dbraw/zinc/03/80/64/191038064.db2.gz SYXFWCJPIVTGAE-UHFFFAOYSA-N 0 0 310.265 2.954 1 5 DFBFRN O=[N+]([O-])c1ccccc1S(=O)(=O)c1cccc2c1NCCC2 ZINC000001640607 180882143 /nfs/dbraw/zinc/88/21/43/180882143.db2.gz PYZIIXRFDQFOBL-UHFFFAOYSA-N 0 0 318.354 2.786 1 5 DFBFRN O=C1c2ccccc2[C@@]2(c3cccc([N+](=O)[O-])c3)SCCN12 ZINC000006583026 181356814 /nfs/dbraw/zinc/35/68/14/181356814.db2.gz KIKNGMWNLLPEJJ-MRXNPFEDSA-N 0 0 312.350 2.999 1 5 DFBFRN CC(C)[C@H]([NH2+]Cc1c2ccccc2[n+]([O-])c2ccccc12)C(=O)[O-] ZINC000017193667 182079396 /nfs/dbraw/zinc/07/93/96/182079396.db2.gz IEBSGLZZVOUHQG-SFHVURJKSA-N 0 0 324.380 2.825 1 5 DFBFRN COC(=O)c1cc(C(=O)c2ccc(OC)cc2)cc([N+](=O)[O-])c1 ZINC000021987331 182302499 /nfs/dbraw/zinc/30/24/99/182302499.db2.gz GEQPCGFHZOLRFH-UHFFFAOYSA-N 0 0 315.281 2.621 2 5 DFBFRN Cc1occc1-c1nnc2n1N[C@H](c1ccc([N+](=O)[O-])o1)S2 ZINC000028712919 182536771 /nfs/dbraw/zinc/53/67/71/182536771.db2.gz BEEWVGAHLWCZEM-NSHDSACASA-N 0 0 319.302 2.696 1 5 DFBFRN O=c1c2c(O)cccc2oc2c3c(cc(O)c12)O[C@H]1OC=C[C@H]31 ZINC000014715662 560100145 /nfs/dbraw/zinc/10/01/45/560100145.db2.gz RQQOEIJLJPCYJR-IWEMQMMOSA-N 0 0 310.261 2.703 1 5 endogenous,in-man DFBFRN CCO[P@](=O)(NC(C)C)Oc1nccc(C)c1[N+](=O)[O-] ZINC000096927529 185391936 /nfs/dbraw/zinc/39/19/36/185391936.db2.gz QPUNBAQNKNLHKF-HXUWFJFHSA-N 0 0 303.255 2.820 1 5 DFBFRN Nc1nc(COC(=O)c2cccc([N+](=O)[O-])c2Cl)cs1 ZINC000073199163 191291651 /nfs/dbraw/zinc/29/16/51/191291651.db2.gz YYZCNTQKXHOWFD-UHFFFAOYSA-N 0 0 313.722 2.644 1 5 DFBFRN COc1cc2[nH]c3cc(Cl)c(N)cc3c(=O)c2c(OC)c1 ZINC000040421367 183064229 /nfs/dbraw/zinc/06/42/29/183064229.db2.gz NPDQUZURBAOYPQ-UHFFFAOYSA-N 0 0 304.733 2.934 1 5 DFBFRN CC(C)(CO)CNc1nc2cc[nH]c(=O)c2c2cc(F)ccc21 ZINC000064573194 184299928 /nfs/dbraw/zinc/29/99/28/184299928.db2.gz WRGCIDKKUQNGGQ-UHFFFAOYSA-N 0 0 315.348 2.646 1 5 DFBFRN O=C(Nc1cc2ccccc2oc1=O)c1ccc([N+](=O)[O-])cc1 ZINC000005518187 181252541 /nfs/dbraw/zinc/25/25/41/181252541.db2.gz HJKPDPIBJCBDPC-UHFFFAOYSA-N 0 0 310.265 2.954 1 5 DFBFRN CS[C@]1(Cc2ccccn2)C(=O)Nc2cccc([N+](=O)[O-])c21 ZINC000005582034 181260250 /nfs/dbraw/zinc/26/02/50/181260250.db2.gz UHHWDYRLXCGJSV-HNNXBMFYSA-N 0 0 315.354 2.743 1 5 DFBFRN CC(=O)N1CC[C@@]2(O)CCCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000022781793 182333835 /nfs/dbraw/zinc/33/38/35/182333835.db2.gz OAZTWXGUSUNZJW-IKGGRYGDSA-N 0 0 318.373 2.809 2 5 DFBFRN CC(C)CCC[C@H](C)C(=O)O[C@@H](CC(=O)[O-])C[N+](C)(C)C ZINC000012496865 571695987 /nfs/dbraw/zinc/69/59/87/571695987.db2.gz QBYXBONNCVATNQ-KBPBESRZSA-O 0 0 302.435 2.542 1 5 endogenous,in-man DFBFRN CC(C)=CCn1c2cc(=O)ccc-2nc2c(C(N)=O)cccc21 ZINC000073280411 191300482 /nfs/dbraw/zinc/30/04/82/191300482.db2.gz WGQHMFGTHSQVLB-UHFFFAOYSA-N 0 0 307.353 2.566 1 5 DFBFRN Nc1nc(N)c2c(cccc2Sc2ccc([N+](=O)[O-])cc2)n1 ZINC000005974278 181302923 /nfs/dbraw/zinc/30/29/23/181302923.db2.gz NEWZPONDNWYDGT-UHFFFAOYSA-N 0 0 313.342 2.854 1 5 DFBFRN Nc1nc(-c2cccc([N+](=O)[O-])c2)cn2nc(-c3ccco3)nc12 ZINC000028525562 182527412 /nfs/dbraw/zinc/52/74/12/182527412.db2.gz VMTFKLKSAKEZAZ-UHFFFAOYSA-N 0 0 322.284 2.542 1 5 DFBFRN CNC(=O)NC(=O)[C@H](CC1CCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000038841164 183011321 /nfs/dbraw/zinc/01/13/21/183011321.db2.gz MMQUFTWSIKXRGI-CQSZACIVSA-N 0 0 319.361 2.714 1 5 DFBFRN CC(=O)Oc1ccc2c(c1)oc1cccc(OC(C)=O)c1c2=O ZINC000040379362 183057937 /nfs/dbraw/zinc/05/79/37/183057937.db2.gz HXYNFNKJPGLJSC-UHFFFAOYSA-N 0 0 312.277 2.797 1 5 DFBFRN Cc1cccc(C)c1Nc1ccc([N+](=O)[O-])cc1S(N)(=O)=O ZINC000040979723 183154688 /nfs/dbraw/zinc/15/46/88/183154688.db2.gz CYZLAXKXAFIOAQ-UHFFFAOYSA-N 0 0 321.358 2.603 1 5 DFBFRN CNC(=O)Nc1cc(C(C)(C)C)nn1-c1cccc([N+](=O)[O-])c1 ZINC000096923124 185391637 /nfs/dbraw/zinc/39/16/37/185391637.db2.gz ICPXKGUYQAEMRK-UHFFFAOYSA-N 0 0 317.349 2.829 1 5 DFBFRN O=[N+]([O-])c1nccn1CCCNc1nc2ccccc2s1 ZINC000096938753 185393041 /nfs/dbraw/zinc/39/30/41/185393041.db2.gz KAQUPJAZNMGIAG-UHFFFAOYSA-N 0 0 303.347 2.903 1 5 DFBFRN COC(=O)c1ccccc1SCCn1c(C)ncc1[N+](=O)[O-] ZINC000084669222 192453369 /nfs/dbraw/zinc/45/33/69/192453369.db2.gz QUJCSRXSRSZJDH-UHFFFAOYSA-N 0 0 321.358 2.679 1 5 DFBFRN Cc1nccn1-c1nc(N(C)c2ccccc2)nc(C)c1[N+](=O)[O-] ZINC000005891139 181293935 /nfs/dbraw/zinc/29/39/35/181293935.db2.gz DCVZVXPOZUZOLF-UHFFFAOYSA-N 0 0 324.344 2.955 1 5 DFBFRN O=[N+]([O-])C(Cl)(Cl)/C=C(\Cl)C(Cl)(Cl)[N+](=O)[O-] ZINC000018169992 182095736 /nfs/dbraw/zinc/09/57/36/182095736.db2.gz LETWWAASNMTWLI-UPHRSURJSA-N 0 0 318.327 2.925 1 5 DFBFRN O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000027559114 182477289 /nfs/dbraw/zinc/47/72/89/182477289.db2.gz CUTGTLQNQRUVGL-UHFFFAOYSA-N 0 0 309.281 2.898 1 5 DFBFRN O=c1[nH]nc(Sc2ccc([N+](=O)[O-])s2)n1-c1ccccc1 ZINC000040981309 183154661 /nfs/dbraw/zinc/15/46/61/183154661.db2.gz IBOPBIZKCJUUCG-UHFFFAOYSA-N 0 0 320.355 2.682 1 5 DFBFRN CN1c2cc([N+](=O)[O-])ccc2N2CCc3ccccc3C[C@@H]2C1=O ZINC000036470611 134696107 /nfs/dbraw/zinc/69/61/07/134696107.db2.gz DJBBSUNNZHQEJI-QGZVFWFLSA-N 0 0 323.352 2.545 1 5 DFBFRN O=C(Nc1nc2cc([N+](=O)[O-])ccc2[nH]1)c1cc2ccccc2o1 ZINC000095598052 185382299 /nfs/dbraw/zinc/38/22/99/185382299.db2.gz QAICUDUALKIEIX-UHFFFAOYSA-N 0 0 322.280 2.892 1 5 DFBFRN Cn1c2ccccc2c2cc(C(=O)NCCO)c3ncccc3c21 ZINC000096921194 185391730 /nfs/dbraw/zinc/39/17/30/185391730.db2.gz CYTFCSXIAJLZGE-UHFFFAOYSA-N 0 0 319.364 2.602 1 5 DFBFRN C[C@@H](O)Cn1c(/C=C/c2cccc(Cl)c2)ncc1[N+](=O)[O-] ZINC000096929046 185392334 /nfs/dbraw/zinc/39/23/34/185392334.db2.gz VFCBMZPXUWGQNL-BRAIEQGRSA-N 0 0 307.737 2.996 1 5 DFBFRN C[C@H](O)Cn1c(/C=C/c2ccccc2Cl)ncc1[N+](=O)[O-] ZINC000096929057 185392352 /nfs/dbraw/zinc/39/23/52/185392352.db2.gz GZWCBWIDMFWBOX-FGEFZZPRSA-N 0 0 307.737 2.996 1 5 DFBFRN Cn1cc(-c2cnc3ccc4ccc(O)cc4c(=O)c3c2)cn1 ZINC000072109130 191037747 /nfs/dbraw/zinc/03/77/47/191037747.db2.gz TUWYKTGWOOZYIM-UHFFFAOYSA-N 0 0 303.321 2.854 1 5 DFBFRN Cc1ncc([N+](=O)[O-])n1C[C@H](C)OC(=O)/C=C/c1ccccc1 ZINC000072176786 191071482 /nfs/dbraw/zinc/07/14/82/191071482.db2.gz TZXXWUAWBWQFHZ-BCPZQOPPSA-N 0 0 315.329 2.745 1 5 DFBFRN Cc1nc2ccccc2c(NCCCn2ccnc2[N+](=O)[O-])n1 ZINC000073167008 191287857 /nfs/dbraw/zinc/28/78/57/191287857.db2.gz JFALNUVMKIFFPD-UHFFFAOYSA-N 0 0 312.333 2.545 1 5 DFBFRN O=C1c2ccc([N+](=O)[O-])cc2[C@]2(c3ccccc3)SCCN12 ZINC000006582299 181357161 /nfs/dbraw/zinc/35/71/61/181357161.db2.gz LHQJLLPZMOMOLL-INIZCTEOSA-N 0 0 312.350 2.999 1 5 DFBFRN Cc1ccc(OCC(=O)N[C@H]2CCC[C@@H](C)[C@H]2C)c([N+](=O)[O-])n1 ZINC000021685806 182283471 /nfs/dbraw/zinc/28/34/71/182283471.db2.gz KDJZMDIWLKLBRR-RTXFEEFZSA-N 0 0 321.377 2.618 1 5 DFBFRN CC(C)COC(=O)C[C@@H]1CC(c2ccc([N+](=O)[O-])cc2)=NO1 ZINC000021984150 182301704 /nfs/dbraw/zinc/30/17/04/182301704.db2.gz STLNXFTWEAPIOZ-ZDUSSCGKSA-N 0 0 306.318 2.677 2 5 DFBFRN COc1ccc2[nH]c3c(=O)c4ccccc4c(=O)c=3sc2c1 ZINC000101626621 193830061 /nfs/dbraw/zinc/83/00/61/193830061.db2.gz JJKQDZOFUCRUFF-UHFFFAOYSA-N 0 0 309.346 2.836 1 5 DFBFRN O=[N+]([O-])c1cccc(C2=NN[C@@H](c3ccc4c(c3)OCO4)C2)c1 ZINC000096932536 185392547 /nfs/dbraw/zinc/39/25/47/185392547.db2.gz FUSISEGLMOFJTR-CQSZACIVSA-N 0 0 311.297 2.762 1 5 DFBFRN COc1cc(O)c2c(c1)n(C)c1cc(Cl)c(N)cc1c2=O ZINC000021994814 182302162 /nfs/dbraw/zinc/30/21/62/182302162.db2.gz XCGTYNGNMRQWST-UHFFFAOYSA-N 0 0 304.733 2.642 2 5 DFBFRN CN1c2ccc([N+](=O)[O-])cc2[C@]2(Nc3ccccc3S2)C1=O ZINC000049793954 183759252 /nfs/dbraw/zinc/75/92/52/183759252.db2.gz MLHQYPGVKAIYKR-OAHLLOKOSA-N 0 0 313.338 2.942 1 5 DFBFRN CC(C)CCC[C@H](C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000012496871 571695975 /nfs/dbraw/zinc/69/59/75/571695975.db2.gz QBYXBONNCVATNQ-UONOGXRCSA-O 0 0 302.435 2.542 1 5 endogenous,in-man DFBFRN Cc1nn2c(nc(/C=C/c3ccccc3)c([N+](=O)[O-])c2=O)s1 ZINC000006494208 181345641 /nfs/dbraw/zinc/34/56/41/181345641.db2.gz KUKRMQJSPWMSRF-BQYQJAHWSA-N 0 0 314.326 2.538 1 5 DFBFRN O=c1c2ccccc2nc2ccc(NCc3cccs3)nn21 ZINC000005152289 181210158 /nfs/dbraw/zinc/21/01/58/181210158.db2.gz SDJWAXRJYCULHD-UHFFFAOYSA-N 0 0 308.366 2.916 3 5 DFBFRN C[C@@]12N=NN(c3ccc([N+](=O)[O-])cc3)[C@]1(O)c1ccccc1C2=O ZINC000017220022 182079906 /nfs/dbraw/zinc/07/99/06/182079906.db2.gz HWKUFLVWLDCUGM-HOTGVXAUSA-N 0 0 324.296 2.582 1 5 DFBFRN Cc1nn(CC(=O)N[C@H](C)c2ccccc2C)c(C)c1[N+](=O)[O-] ZINC000017963335 182088434 /nfs/dbraw/zinc/08/84/34/182088434.db2.gz FSZGWGLNYRTDQH-LLVKDONJSA-N 0 0 316.361 2.594 2 5 DFBFRN Cc1ccc(Nc2ccc([N+](=O)[O-])cc2S(N)(=O)=O)c(C)c1 ZINC000040424130 183065316 /nfs/dbraw/zinc/06/53/16/183065316.db2.gz KMOISTROCBGHOJ-UHFFFAOYSA-N 0 0 321.358 2.603 1 5 DFBFRN O=[N+]([O-])c1ccc(-c2nnc(N3CCSCC3)s2)s1 ZINC000040846939 183141428 /nfs/dbraw/zinc/14/14/28/183141428.db2.gz DVWQXXSJJFADOF-UHFFFAOYSA-N 0 0 314.417 2.728 1 5 DFBFRN Cn1cc(Nc2ccc([N+](=O)[O-])cc2)cc1C(=O)N1CCCC1 ZINC000040936271 183149135 /nfs/dbraw/zinc/14/91/35/183149135.db2.gz QIMAQOUMOREGLL-UHFFFAOYSA-N 0 0 314.345 2.913 1 5 DFBFRN COc1cc(OC)c2c(=O)c3c([N+](=O)[O-])cccc3n(C)c2c1 ZINC000005579978 181259694 /nfs/dbraw/zinc/25/96/94/181259694.db2.gz XUXSDAIUHIWQAS-UHFFFAOYSA-N 0 0 314.297 2.617 1 5 DFBFRN CC(C)COC(=O)C[C@H]1CC(c2ccc([N+](=O)[O-])cc2)=NO1 ZINC000021984152 182301776 /nfs/dbraw/zinc/30/17/76/182301776.db2.gz STLNXFTWEAPIOZ-CYBMUJFWSA-N 0 0 306.318 2.677 2 5 DFBFRN O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1c(O)ccc(O)c21 ZINC000028710883 182536023 /nfs/dbraw/zinc/53/60/23/182536023.db2.gz VYVSDAQCZSWUJJ-UHFFFAOYSA-N 0 0 318.288 2.769 1 5 DFBFRN CC(C)CCC[C@@H](C)C(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C ZINC000012496868 571696043 /nfs/dbraw/zinc/69/60/43/571696043.db2.gz QBYXBONNCVATNQ-ZIAGYGMSSA-O 0 0 302.435 2.542 1 5 endogenous,in-man DFBFRN Cc1nc([N+](=O)[O-])cn1CC(=O)c1ccc(Br)cc1 ZINC000005286021 181226609 /nfs/dbraw/zinc/22/66/09/181226609.db2.gz UGAXHRRJWYJMKV-UHFFFAOYSA-N 0 0 324.134 2.745 3 5 DFBFRN C[C@]12N=NN(c3ccc([N+](=O)[O-])cc3)[C@]1(O)c1ccccc1C2=O ZINC000005846743 181289347 /nfs/dbraw/zinc/28/93/47/181289347.db2.gz HWKUFLVWLDCUGM-CVEARBPZSA-N 0 0 324.296 2.582 1 5 DFBFRN O=[N+]([O-])c1cc2nc(Cl)[nH]c2cc1I ZINC000005973916 181302833 /nfs/dbraw/zinc/30/28/33/181302833.db2.gz DQODIHNTPWKHCB-UHFFFAOYSA-N 0 0 323.477 2.729 1 5 DFBFRN COc1ccc2c(c1)c1nccc3c1c(c2OC)N(C)C(=O)C3=O ZINC000014516267 181955867 /nfs/dbraw/zinc/95/58/67/181955867.db2.gz VBXQWWHNFRKNSR-UHFFFAOYSA-N 0 0 322.320 2.564 1 5 DFBFRN O=[N+]([O-])c1cc(-c2nnc(-c3ccncc3)o2)cc([N+](=O)[O-])c1 ZINC000028649337 182533494 /nfs/dbraw/zinc/53/34/94/182533494.db2.gz BQCCQBYPAQXLOQ-UHFFFAOYSA-N 0 0 313.229 2.615 1 5 DFBFRN CCCCNc1nc(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2s1 ZINC000096910790 185391033 /nfs/dbraw/zinc/39/10/33/185391033.db2.gz DXTUIEVAXMGWAJ-UHFFFAOYSA-N 0 0 324.318 2.685 1 5 DFBFRN COc1cc(CCC(=O)N2CCCCC2)c([N+](=O)[O-])cc1OC ZINC000096935514 185392861 /nfs/dbraw/zinc/39/28/61/185392861.db2.gz FXAYOISWUKXZHU-UHFFFAOYSA-N 0 0 322.361 2.557 1 5 DFBFRN Cc1nc2ccccc2c2nc(Nc3ccccc3)n(N)c(=O)c12 ZINC000082152657 192362353 /nfs/dbraw/zinc/36/23/53/192362353.db2.gz XMCHIMKELSEGBY-UHFFFAOYSA-N 0 0 317.352 2.711 1 5 DFBFRN CC(C)c1onc(C(=O)Nc2ccc3c(c2)OCO3)c1[N+](=O)[O-] ZINC000004937515 181175833 /nfs/dbraw/zinc/17/58/33/181175833.db2.gz MMAQPHDTQGYKMZ-UHFFFAOYSA-N 0 0 319.273 2.687 3 5 DFBFRN CC(=O)Oc1cc2[nH]c3ccccc3c(=O)c2c(OC(C)=O)c1 ZINC000005498763 181249901 /nfs/dbraw/zinc/24/99/01/181249901.db2.gz AJETWHCOUWPXNO-UHFFFAOYSA-N 0 0 311.293 2.532 1 5 DFBFRN C[C@]12N=NN(c3ccc([N+](=O)[O-])cc3)[C@@]1(O)c1ccccc1C2=O ZINC000005846734 181289124 /nfs/dbraw/zinc/28/91/24/181289124.db2.gz HWKUFLVWLDCUGM-HZPDHXFCSA-N 0 0 324.296 2.582 1 5 DFBFRN C[C@@H](NC(=O)OC(C)(C)C)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000029339826 182561388 /nfs/dbraw/zinc/56/13/88/182561388.db2.gz ZCLLTZLTCKDQNZ-VIFPVBQESA-N 0 0 310.306 2.622 1 5 DFBFRN CC1(C)C=C(C(=O)NCC2CC2)c2cc([N+](=O)[O-])ccc2O1 ZINC000040466059 183072872 /nfs/dbraw/zinc/07/28/72/183072872.db2.gz VTXUCKQFRXXVGM-UHFFFAOYSA-N 0 0 302.330 2.675 1 5 DFBFRN Cc1nc(N(C)Cc2ccccc2)nc(-n2ccnc2)c1[N+](=O)[O-] ZINC000040764395 183130801 /nfs/dbraw/zinc/13/08/01/183130801.db2.gz XDAPHMCXSYLWHV-UHFFFAOYSA-N 0 0 324.344 2.515 1 5 DFBFRN COC(=O)c1cc([N+](=O)[O-])c(NC(C)=O)cc1OCCC(C)C ZINC000040953969 183150717 /nfs/dbraw/zinc/15/07/17/183150717.db2.gz FJEGLUFPHSKTCU-UHFFFAOYSA-N 0 0 324.333 2.765 1 5 DFBFRN CC(C)(C)Nc1nc(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2s1 ZINC000096910792 185391039 /nfs/dbraw/zinc/39/10/39/185391039.db2.gz SHBNKIATIFVVCS-UHFFFAOYSA-N 0 0 324.318 2.683 1 5 DFBFRN COc1cc2oc3ccc(O)cc3c(=O)c2c(OC)c1OC ZINC000003782684 290910346 /nfs/dbraw/zinc/91/03/46/290910346.db2.gz PLTRADDVONOEAX-UHFFFAOYSA-N 0 0 302.282 2.678 1 5 biogenic,in-vitro DFBFRN CC(=O)Oc1cc2ccn3c2c(c1)c1cc2c(cc1c3=O)OCO2 ZINC000073196550 191290827 /nfs/dbraw/zinc/29/08/27/191290827.db2.gz NEYHYKZLOOSGQY-UHFFFAOYSA-N 0 0 321.288 2.698 1 5 DFBFRN CCOC(=O)c1ccc([C@@H](O)c2ccccc2)c([N+](=O)[O-])c1 ZINC000021990614 182302108 /nfs/dbraw/zinc/30/21/08/182302108.db2.gz JIOSDTQFIXMHSE-HNNXBMFYSA-N 0 0 301.298 2.853 2 5 DFBFRN CCn1c2ccccc2cc2c(=O)n(-c3ccccc3)c(=O)nc1-2 ZINC000039286254 183016391 /nfs/dbraw/zinc/01/63/91/183016391.db2.gz MEJHPJJUXZFFTH-UHFFFAOYSA-N 0 0 317.348 2.672 1 5 DFBFRN CC[C@@H](C)Oc1cc(NC(C)=O)c([N+](=O)[O-])cc1C(=O)OC ZINC000040956574 183151650 /nfs/dbraw/zinc/15/16/50/183151650.db2.gz LQYRBYQAPRDQIE-MRVPVSSYSA-N 0 0 310.306 2.517 1 5 DFBFRN CCO[P@](=O)(NC(C)C)Oc1cc(C)c([N+](=O)[O-])cn1 ZINC000096927535 185392090 /nfs/dbraw/zinc/39/20/90/185392090.db2.gz WBOXXALKBMFNKY-HXUWFJFHSA-N 0 0 303.255 2.820 1 5 DFBFRN CCO[P@@](=O)(NC(C)C)Oc1nccc(C)c1[N+](=O)[O-] ZINC000096927528 185392101 /nfs/dbraw/zinc/39/21/01/185392101.db2.gz QPUNBAQNKNLHKF-FQEVSTJZSA-N 0 0 303.255 2.820 1 5 DFBFRN CCOC(=O)Cn1c2cc([N+](=O)[O-])ccc2nc1C(F)(F)F ZINC000103197621 185438058 /nfs/dbraw/zinc/43/80/58/185438058.db2.gz NGQBZQJFTOOGFJ-UHFFFAOYSA-N 0 0 317.223 2.526 1 5 DFBFRN CCn1cc2c(=O)ncnc-2c2ccc(-c3ccncc3)cc21 ZINC000005848387 181289370 /nfs/dbraw/zinc/28/93/70/181289370.db2.gz WHTPUOOAEJANJH-UHFFFAOYSA-N 0 0 302.337 2.978 1 5 DFBFRN Cc1nc(N2CCCC2)c([N+](=O)[O-])n1CC(=O)c1ccccc1 ZINC000038846329 183011218 /nfs/dbraw/zinc/01/12/18/183011218.db2.gz WHVXKIJBJWAATL-UHFFFAOYSA-N 0 0 314.345 2.583 1 5 DFBFRN O=[N+]([O-])c1cccc(CNc2cc(Cl)nc3ccnn32)c1 ZINC000040895514 183147183 /nfs/dbraw/zinc/14/71/83/183147183.db2.gz BABCZCBPNBSAQA-UHFFFAOYSA-N 0 0 303.709 2.903 1 5 DFBFRN O=c1c2c(O)cccc2oc2c3c(cc(O)c12)O[C@@H]1OC=C[C@H]31 ZINC000014715666 560100044 /nfs/dbraw/zinc/10/00/44/560100044.db2.gz RQQOEIJLJPCYJR-GJEGPGMTSA-N 0 0 310.261 2.703 1 5 endogenous,in-man DFBFRN O=C1c2ccccc2[C@]2(c3cccc([N+](=O)[O-])c3)SCCN12 ZINC000006583040 181357114 /nfs/dbraw/zinc/35/71/14/181357114.db2.gz KIKNGMWNLLPEJJ-INIZCTEOSA-N 0 0 312.350 2.999 1 5 DFBFRN COC(=O)c1cn2c(nc3ccccc3c2=O)c2ccccc12 ZINC000006724122 181377019 /nfs/dbraw/zinc/37/70/19/181377019.db2.gz MPULGKNWVSTQBI-UHFFFAOYSA-N 0 0 304.305 2.788 1 5 DFBFRN O=C1[C@@H]2CCCN2C(=O)N1c1ccc([N+](=O)[O-])c2ccccc21 ZINC000014967151 181979299 /nfs/dbraw/zinc/97/92/99/181979299.db2.gz PLZDCNWTFFRNNK-AWEZNQCLSA-N 0 0 311.297 2.679 1 5 DFBFRN CC(=O)N1N=C(c2ccc(C)cc2)O[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000096913467 185391226 /nfs/dbraw/zinc/39/12/26/185391226.db2.gz VIGIDYVIGKGRNR-OAHLLOKOSA-N 0 0 315.285 2.735 1 5 DFBFRN COc1ccc(-c2nnc(-c3ccnc(C)c3)[nH]2)cc1[N+](=O)[O-] ZINC000003817572 181047021 /nfs/dbraw/zinc/04/70/21/181047021.db2.gz ZHCKPBKNEQACID-UHFFFAOYSA-N 0 0 311.301 2.759 1 5 DFBFRN C[C@@]12N=NN(c3ccc([N+](=O)[O-])cc3)[C@@]1(O)c1ccccc1C2=O ZINC000017220019 182080176 /nfs/dbraw/zinc/08/01/76/182080176.db2.gz HWKUFLVWLDCUGM-JKSUJKDBSA-N 0 0 324.296 2.582 1 5 DFBFRN