smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC1(CC)O[C@H](c2cccc([N+](=O)[O-])c2)Nc2ccccc21 ZINC000000033051 180672431 /nfs/dbraw/zinc/67/24/31/180672431.db2.gz GRHIXZYZISWBCQ-QGZVFWFLSA-N 0 0 312.369 4.751 50 5 DJBARN O=[N+]([O-])c1cc(Oc2cccnc2)cc(Sc2ccccc2)c1 ZINC000000224984 180732009 /nfs/dbraw/zinc/73/20/09/180732009.db2.gz LEPJHXVPKZESOB-UHFFFAOYSA-N 0 0 324.361 4.933 50 5 DJBARN O=[N+]([O-])c1ccc(NC23CC4CC(CC(C4)C2)C3)c2ncccc12 ZINC000004131904 181077225 /nfs/dbraw/zinc/07/72/25/181077225.db2.gz RSZQXNLPTHODHX-UHFFFAOYSA-N 0 0 323.396 4.524 50 5 DJBARN C[C@@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000004299784 181094133 /nfs/dbraw/zinc/09/41/33/181094133.db2.gz YVWIYJDSQDRMLV-SNVBAGLBSA-N 0 0 310.275 4.787 50 5 DJBARN CCCNc1c(F)c(F)c2c(C)c3ccccc3nc2c1F ZINC000004269567 181089766 /nfs/dbraw/zinc/08/97/66/181089766.db2.gz YCRPGBKFKHMDMV-UHFFFAOYSA-N 0 0 304.315 4.936 50 5 DJBARN CC(=O)Nc1c(C(C)C)cc(C(C)C)c(C(C)C)c1[N+](=O)[O-] ZINC000004269405 181090218 /nfs/dbraw/zinc/09/02/18/181090218.db2.gz OOYPBUJNXUHTPP-UHFFFAOYSA-N 0 0 306.406 4.923 50 5 DJBARN Cc1noc(/C=C\c2cccc(Oc3ccccc3)c2)c1[N+](=O)[O-] ZINC000004870128 181167404 /nfs/dbraw/zinc/16/74/04/181167404.db2.gz HZZMVAVNORYHTN-KHPPLWFESA-N 0 0 322.320 4.854 50 5 DJBARN CC(C)c1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])o1 ZINC000005498684 181249802 /nfs/dbraw/zinc/24/98/02/181249802.db2.gz GWPXWJUCTRXFBV-UHFFFAOYSA-N 0 0 316.357 4.687 50 5 DJBARN O=[N+]([O-])c1ccc(SCc2csc(-c3ccco3)n2)cc1 ZINC000023103494 182347754 /nfs/dbraw/zinc/34/77/54/182347754.db2.gz GIWBRAQEVNIMAU-UHFFFAOYSA-N 0 0 318.379 4.604 50 5 DJBARN CCCCOc1cc([N+](=O)[O-])c(OCCCC)cc1Cl ZINC000001848579 563605363 /nfs/dbraw/zinc/60/53/63/563605363.db2.gz BFTZBYNTVYQUNQ-UHFFFAOYSA-N 0 0 301.770 4.606 50 5 DJBARN COc1ccccc1-c1cc(=O)c2c(ccc3ccccc32)o1 ZINC000000057691 563211950 /nfs/dbraw/zinc/21/19/50/563211950.db2.gz PCTZJHHURYBJOH-UHFFFAOYSA-N 0 0 302.329 4.622 50 5 DJBARN COc1ccccc1-c1cc(=O)c2ccc3ccccc3c2o1 ZINC000000057690 563212055 /nfs/dbraw/zinc/21/20/55/563212055.db2.gz ZPCVGYBSUXVZLD-UHFFFAOYSA-N 0 0 302.329 4.622 50 5 DJBARN O=[N+]([O-])C1=Cc2ccccc2O[C@@H]1c1ccc(Cl)cc1Cl ZINC000000100960 563216810 /nfs/dbraw/zinc/21/68/10/563216810.db2.gz LELZIUWMWZLACW-OAHLLOKOSA-N 0 0 322.147 4.745 50 5 DJBARN Cc1ccc(/C=C/c2ccccc2Br)c([N+](=O)[O-])c1 ZINC000000332576 563241429 /nfs/dbraw/zinc/24/14/29/563241429.db2.gz CXRDFLIUNBPIKV-CMDGGOBGSA-N 0 0 318.170 4.836 50 5 DJBARN c1ccc(CCn2c3ccccc3c3nc4ccccc4nc32)cc1 ZINC000000558675 563266548 /nfs/dbraw/zinc/26/65/48/563266548.db2.gz URKRGNVUKRLZME-UHFFFAOYSA-N 0 0 323.399 4.980 50 5 DJBARN O=c1oc2ccc3ccccc3c2cc1-c1nc2ccccc2o1 ZINC000002493340 563304715 /nfs/dbraw/zinc/30/47/15/563304715.db2.gz IGQLBIZUYPZOGO-UHFFFAOYSA-N 0 0 313.312 4.754 50 5 DJBARN CCCC[N@H+](C)Cc1c(C)[nH]c2c3ccccc3ccc2c1=O ZINC000008571840 563347811 /nfs/dbraw/zinc/34/78/11/563347811.db2.gz HOGOMECAXGTSGL-UHFFFAOYSA-N 0 0 308.425 4.634 50 5 DJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1 ZINC000000090513 563527730 /nfs/dbraw/zinc/52/77/30/563527730.db2.gz DUWDCTXDXKGPQI-UHFFFAOYSA-N 0 0 301.195 4.545 50 5 DJBARN Cc1cccc(-n2cc3[nH]c4c(ccc5ccccc54)cc-3c2=O)c1 ZINC000096319278 563536251 /nfs/dbraw/zinc/53/62/51/563536251.db2.gz DOGYYTPWKYDLEN-UHFFFAOYSA-N 0 0 324.383 4.857 50 5 DJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(-c2ccccc2)cc1 ZINC000000256378 563582424 /nfs/dbraw/zinc/58/24/24/563582424.db2.gz UNGVGOSZFLIKHH-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 aggregator DJBARN O=C(Nc1ccccc1-c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000000272639 563584154 /nfs/dbraw/zinc/58/41/54/563584154.db2.gz FDHFAVMYAQOCIU-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 DJBARN Cc1coc2cccc3c4oc(=O)c5c(c4cc1c23)CCCC5 ZINC000011867454 563600776 /nfs/dbraw/zinc/60/07/76/563600776.db2.gz JIRHKBXBNCUVPK-UHFFFAOYSA-N 0 0 304.345 4.880 50 5 DJBARN O=[N+]([O-])c1ccc(C=C(Nc2ccccc2)c2ccccn2)cc1 ZINC000104224623 563672878 /nfs/dbraw/zinc/67/28/78/563672878.db2.gz CKBYZOPWFHLNPW-XMHGGMMESA-N 0 0 317.348 4.600 50 5 DJBARN O=[N+]([O-])c1ccc2c(Br)cc3ccccc3c2c1 ZINC000002173586 563847328 /nfs/dbraw/zinc/84/73/28/563847328.db2.gz VVZARQMLHUZRCK-UHFFFAOYSA-N 0 0 302.127 4.664 50 5 DJBARN Cn1ncc2c1nc1c3ccc(O)cc3oc1c2C1CCCCC1 ZINC000252495051 563927322 /nfs/dbraw/zinc/92/73/22/563927322.db2.gz OLQCVWLOADHARA-UHFFFAOYSA-N 0 0 321.380 4.621 50 5 DJBARN O=[N+]([O-])c1ccc2sc(/C=C\c3cccc(F)c3)nc2c1 ZINC000096767233 185386909 /nfs/dbraw/zinc/38/69/09/185386909.db2.gz KQNFFOMWWVGLDC-DAXSKMNVSA-N 0 0 300.314 4.514 50 5 DJBARN Cc1cc(/C=C\c2ccc3cccc([N+](=O)[O-])c3n2)cc(C)c1O ZINC000096792281 185388394 /nfs/dbraw/zinc/38/83/94/185388394.db2.gz IVODCWMKPXWISJ-VURMDHGXSA-N 0 0 320.348 4.636 50 5 DJBARN O=[N+]([O-])c1cccn2cc(-c3ccc(-c4ccccc4)cc3)nc12 ZINC000082238007 185174412 /nfs/dbraw/zinc/17/44/12/185174412.db2.gz DBTCVSXLGVBHON-UHFFFAOYSA-N 0 0 315.332 4.577 50 5 DJBARN O=c1oc2cc(OCc3ccc(F)cc3)ccc2c2ccccc12 ZINC000000123052 180700672 /nfs/dbraw/zinc/70/06/72/180700672.db2.gz OACYMBSHIHXLTN-UHFFFAOYSA-N 0 0 320.319 4.664 50 5 DJBARN O=C(CCC1CCCCC1)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000311307 180756218 /nfs/dbraw/zinc/75/62/18/180756218.db2.gz KQCVEBPPXOSGEM-UHFFFAOYSA-N 0 0 310.781 4.547 50 5 DJBARN O=[N+]([O-])c1ccc(CSc2ccc(Br)cc2)cc1 ZINC000000608911 180827227 /nfs/dbraw/zinc/82/72/27/180827227.db2.gz FIWHZKQGPGABDE-UHFFFAOYSA-N 0 0 324.199 4.650 50 5 DJBARN O=c1cc(C(Cl)(Cl)Cl)oc2c1ccc1ccccc12 ZINC000001020542 180841660 /nfs/dbraw/zinc/84/16/60/180841660.db2.gz PKSNUQRKJIEUSQ-UHFFFAOYSA-N 0 0 313.567 4.773 50 5 DJBARN CC(C)c1ccccc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000003561202 181034622 /nfs/dbraw/zinc/03/46/22/181034622.db2.gz MVJSKFUTVATUJQ-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN Nc1cc(Oc2ccc3ccccc3c2)c(Cl)cc1[N+](=O)[O-] ZINC000003897722 181054348 /nfs/dbraw/zinc/05/43/48/181054348.db2.gz NPYCCCTYDPNUKX-UHFFFAOYSA-N 0 0 314.728 4.776 50 5 DJBARN O=[N+]([O-])c1ccccc1[C@@H]1O[C@H]2CCCC[C@@H]2c2sccc21 ZINC000004786543 181152698 /nfs/dbraw/zinc/15/26/98/181152698.db2.gz VYKPCSZZOGRVCW-RCBQFDQVSA-N 0 0 315.394 4.802 50 5 DJBARN Cc1ccc(OCc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])n1 ZINC000004892904 181169377 /nfs/dbraw/zinc/16/93/77/181169377.db2.gz RKVAKNNURGYEQZ-UHFFFAOYSA-N 0 0 320.348 4.544 50 5 DJBARN O=[N+]([O-])/C=C/c1cccc(OCc2cccc3ccccc32)c1 ZINC000004904605 181170772 /nfs/dbraw/zinc/17/07/72/181170772.db2.gz KATVCJBVHSKCLM-VAWYXSNFSA-N 0 0 305.333 4.666 50 5 DJBARN O=C(c1ccccc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000006786269 181388336 /nfs/dbraw/zinc/38/83/36/181388336.db2.gz DRJNNPJVJFHQES-UHFFFAOYSA-N 0 0 324.380 4.570 50 5 DJBARN Cc1ccc(Oc2ccc(Oc3ncccc3[N+](=O)[O-])cc2)cc1 ZINC000012521768 181769856 /nfs/dbraw/zinc/76/98/56/181769856.db2.gz QKUNBJQOBKEYJD-UHFFFAOYSA-N 0 0 322.320 4.883 50 5 DJBARN CC1=CC(C)(C)N(Cc2ccc([N+](=O)[O-])cc2)c2ccccc21 ZINC000000044758 134425999 /nfs/dbraw/zinc/42/59/99/134425999.db2.gz ZKAFQCGFHIZDNO-UHFFFAOYSA-N 0 0 308.381 4.797 50 5 DJBARN Ic1c2ccccc2cc2ccccc21 ZINC000001730087 563293933 /nfs/dbraw/zinc/29/39/33/563293933.db2.gz IVXUUUHEJQHRMP-UHFFFAOYSA-N 0 0 304.130 4.598 50 5 DJBARN O=[N+]([O-])c1ccc(SCc2cccc(C(F)(F)F)c2)cc1 ZINC000000099609 563527600 /nfs/dbraw/zinc/52/76/00/563527600.db2.gz KINFPSJVFNUMJF-UHFFFAOYSA-N 0 0 313.300 4.906 50 5 DJBARN Fc1ccc(-c2nc3ccccc3c3nc4ccccc4n32)cc1 ZINC000000261921 563582868 /nfs/dbraw/zinc/58/28/68/563582868.db2.gz VTSLPZQQSODKMR-UHFFFAOYSA-N 0 0 313.335 4.842 50 5 DJBARN Cc1cc(C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)ccc1[N+](=O)[O-] ZINC000102969954 563664057 /nfs/dbraw/zinc/66/40/57/563664057.db2.gz TZATZPXKMDWUIP-YLQAJVPDSA-N 0 0 319.401 4.521 50 5 biogenic DJBARN COc1ccc2c(c1)[nH]c(Sc1ccc(C)cc1)c2[N+](=O)[O-] ZINC000000617700 563698548 /nfs/dbraw/zinc/69/85/48/563698548.db2.gz NGRINRFSALDIHX-UHFFFAOYSA-N 0 0 314.366 4.544 50 5 DJBARN O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2)c2ccncc21 ZINC000012928242 563854972 /nfs/dbraw/zinc/85/49/72/563854972.db2.gz UGTWDBJHTSCFPC-UHFFFAOYSA-N 0 0 300.701 4.589 50 5 DJBARN Cc1ccccc1SC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000001753327 563877655 /nfs/dbraw/zinc/87/76/55/563877655.db2.gz ZUJVXJQLBKNNAH-UHFFFAOYSA-N 0 0 322.773 4.881 50 5 DJBARN Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Sc1ccc(Cl)cc1 ZINC000002161253 563916483 /nfs/dbraw/zinc/91/64/83/563916483.db2.gz NWEROQLSXHQALX-UHFFFAOYSA-N 0 0 324.745 4.616 50 5 DJBARN CC(C)(C)c1ccc(C[C@H]2CC2(Cl)Cl)c([N+](=O)[O-])c1 ZINC000004006159 563944911 /nfs/dbraw/zinc/94/49/11/563944911.db2.gz GFFQZNHLPHZLNJ-NSHDSACASA-N 0 0 302.201 4.629 50 5 DJBARN CC(=O)c1ccc(Oc2ccc(Cl)c(C)c2)c([N+](=O)[O-])c1 ZINC000008177687 563947014 /nfs/dbraw/zinc/94/70/14/563947014.db2.gz SPTAVGXCLJQRRU-UHFFFAOYSA-N 0 0 305.717 4.552 50 5 DJBARN O=[N+]([O-])c1ccc(C=C(Nc2ccccc2)c2ccccn2)cc1 ZINC000102312666 563962042 /nfs/dbraw/zinc/96/20/42/563962042.db2.gz CKBYZOPWFHLNPW-RGEXLXHISA-N 0 0 317.348 4.600 50 5 DJBARN O=[N+]([O-])c1ccccc1C=C(Nc1ccccc1)c1ccccn1 ZINC000101133579 563962074 /nfs/dbraw/zinc/96/20/74/563962074.db2.gz VMXBIOYAXIEMMV-JXAWBTAJSA-N 0 0 317.348 4.600 50 5 DJBARN O=[N+]([O-])c1ccc(/C=C/C=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003080662 190616744 /nfs/dbraw/zinc/61/67/44/190616744.db2.gz OYPMHQIMQGZDHK-CRQXNEITSA-N 0 0 322.320 4.786 50 5 in-vivo DJBARN Cc1cccc(C(C)C)c1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000000140383 180706009 /nfs/dbraw/zinc/70/60/09/180706009.db2.gz WATZFIISDKWNKL-ZHACJKMWSA-N 0 0 324.380 4.679 50 5 DJBARN c1c(-c2ccccc2)nc2nc3c4cccc5cccc(c3nn12)c45 ZINC000000492954 180807175 /nfs/dbraw/zinc/80/71/75/180807175.db2.gz RURPXDPHBYTJAK-UHFFFAOYSA-N 0 0 320.355 4.689 50 5 DJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(C2CCCCC2)cc1 ZINC000002878196 180966496 /nfs/dbraw/zinc/96/64/96/180966496.db2.gz SCEMSUWLUCWCRP-UHFFFAOYSA-N 0 0 324.380 4.895 50 5 DJBARN O=[N+]([O-])c1cccc(NC(c2ccccc2)c2ccccc2)c1 ZINC000003379260 181013419 /nfs/dbraw/zinc/01/34/19/181013419.db2.gz VMOBHDVDYIUJAV-UHFFFAOYSA-N 0 0 304.349 4.796 50 5 DJBARN O=[N+]([O-])c1ccccc1-c1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000004114021 181075294 /nfs/dbraw/zinc/07/52/94/181075294.db2.gz INXRMVQPMFVWHZ-UHFFFAOYSA-N 0 0 320.304 4.837 50 5 DJBARN CC(C)c1ccc(C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000004699648 181138996 /nfs/dbraw/zinc/13/89/96/181138996.db2.gz QPLXUQBOVZSFBM-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN CCCCc1ccc(Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004773584 181150299 /nfs/dbraw/zinc/15/02/99/181150299.db2.gz VAXRRLRJTYZUMR-UHFFFAOYSA-N 0 0 315.329 4.589 50 5 DJBARN Nc1ccc2c3c4ccccc4sc3sc2c1[N+](=O)[O-] ZINC000004784540 181151560 /nfs/dbraw/zinc/15/15/60/181151560.db2.gz QVLZXBQPTWMUHX-UHFFFAOYSA-N 0 0 300.364 4.760 50 5 DJBARN CC(C)c1ccc(C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000004894258 181169569 /nfs/dbraw/zinc/16/95/69/181169569.db2.gz KCJWWNDSOXTPRL-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN Cc1nc(C)c(Cl)c(Nc2ccc([N+](=O)[O-])cc2)c1Cl ZINC000005570464 181258280 /nfs/dbraw/zinc/25/82/80/181258280.db2.gz VXDLFBGGGZZASK-UHFFFAOYSA-N 0 0 312.156 4.657 50 5 DJBARN Cc1cc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc(C)c1O ZINC000006831941 181396790 /nfs/dbraw/zinc/39/67/90/181396790.db2.gz IVODCWMKPXWISJ-SOFGYWHQSA-N 0 0 320.348 4.636 50 5 DJBARN O=[N+]([O-])c1cc(Cl)c(OCc2ccc(Cl)cc2)cc1F ZINC000095215868 193424768 /nfs/dbraw/zinc/42/47/68/193424768.db2.gz SQAXJSHPDZQSMB-UHFFFAOYSA-N 0 0 316.115 4.620 50 5 DJBARN O=[N+]([O-])c1cc(Cl)ccc1N1CCC[C@H]1c1ccsc1 ZINC000058292378 184101272 /nfs/dbraw/zinc/10/12/72/184101272.db2.gz QNZCKTDZWQHCBC-LBPRGKRZSA-N 0 0 308.790 4.651 50 5 DJBARN C=CSc1sc(Cl)c(N2CCCCC2)c1[N+](=O)[O-] ZINC000005012955 563450690 /nfs/dbraw/zinc/45/06/90/563450690.db2.gz WUZHESDNZCZRCA-UHFFFAOYSA-N 0 0 304.824 4.536 50 5 DJBARN O=[N+]([O-])c1cccc(-c2nc(-c3c[nH]c4ccccc43)cs2)c1 ZINC000071971802 563565244 /nfs/dbraw/zinc/56/52/44/563565244.db2.gz IPVRCJKQQPRBOZ-UHFFFAOYSA-N 0 0 321.361 4.867 50 5 DJBARN CC(=O)c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1 ZINC000000125351 563571717 /nfs/dbraw/zinc/57/17/17/563571717.db2.gz KWBPBSDAJOZQJX-UHFFFAOYSA-N 0 0 307.758 4.602 50 5 DJBARN O=[N+]([O-])c1ccc(Oc2ccc(F)cc2)c(C(F)(F)F)c1 ZINC000000133789 563572244 /nfs/dbraw/zinc/57/22/44/563572244.db2.gz NJIGJSXNJAZGBD-UHFFFAOYSA-N 0 0 301.195 4.545 50 5 DJBARN Cc1cc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)ccc1C(C)C ZINC000000238998 563580510 /nfs/dbraw/zinc/58/05/10/563580510.db2.gz DGQDFYSGHAKNLG-UHFFFAOYSA-N 0 0 313.353 4.554 50 5 DJBARN O=[N+]([O-])c1cc(Oc2ccccc2)cc(Oc2cccnc2)c1 ZINC000000255394 563582594 /nfs/dbraw/zinc/58/25/94/563582594.db2.gz VSPIUMVTNUFELP-UHFFFAOYSA-N 0 0 308.293 4.574 50 5 DJBARN Cc1cccc(C(C)C)c1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000000376369 563591413 /nfs/dbraw/zinc/59/14/13/563591413.db2.gz YYOXNUVQMKMJHI-FMIVXFBMSA-N 0 0 324.380 4.679 50 5 DJBARN CC[C@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000000799305 563716914 /nfs/dbraw/zinc/71/69/14/563716914.db2.gz ILGORLQHTRVECO-LBPRGKRZSA-N 0 0 312.369 4.669 50 5 DJBARN O=[N+]([O-])c1ccc2nc(-c3ccc[nH]3)cc(-c3ccccc3)c2c1 ZINC000084560065 563827382 /nfs/dbraw/zinc/82/73/82/563827382.db2.gz XMZDVUKFGXGPHX-UHFFFAOYSA-N 0 0 315.332 4.805 50 5 DJBARN c1c2ccc(cc3ccc(cc4ccc(cc5ccc1n5)[nH]4)[nH]3)n2 ZINC000100008209 563877668 /nfs/dbraw/zinc/87/76/68/563877668.db2.gz RKCAIXNGYQCCAL-UHFFFAOYSA-N 0 0 310.360 4.870 50 5 in-vitro DJBARN CCCCc1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001950542 563886382 /nfs/dbraw/zinc/88/63/82/563886382.db2.gz BVDRXERCSOBFJQ-NTEUORMPSA-N 0 0 324.380 4.589 50 5 DJBARN COc1cc(N[C@H](C)c2cc3ccccc3o2)ccc1[N+](=O)[O-] ZINC000076061584 563912166 /nfs/dbraw/zinc/91/21/66/563912166.db2.gz JEJSGVKFMNMUHN-LLVKDONJSA-N 0 0 312.325 4.523 50 5 DJBARN O=[N+]([O-])c1ccc(SCc2ccc(Cl)c(Cl)c2)nc1 ZINC000002862137 563940880 /nfs/dbraw/zinc/94/08/80/563940880.db2.gz HSPMJJOCQBOCKX-UHFFFAOYSA-N 0 0 315.181 4.589 50 5 DJBARN O=[N+]([O-])c1ccc2nc(SCc3ccccc3F)sc2c1 ZINC000003005277 563941652 /nfs/dbraw/zinc/94/16/52/563941652.db2.gz QJBHHEJFBUPTPE-UHFFFAOYSA-N 0 0 320.370 4.636 50 5 DJBARN O=[N+]([O-])c1ccc2sc3ccc(Br)cc3c2c1 ZINC000003051864 563941773 /nfs/dbraw/zinc/94/17/73/563941773.db2.gz LUFIRMDBFDHHPD-UHFFFAOYSA-N 0 0 308.156 4.725 50 5 DJBARN CC(=O)n1c2ccccc2c2nc3cc4ccccc4cc3nc21 ZINC000039594775 563951128 /nfs/dbraw/zinc/95/11/28/563951128.db2.gz YQVFILJRWMTGRN-UHFFFAOYSA-N 0 0 311.344 4.551 50 5 DJBARN Cc1ccc(/C=C\c2nc3cc([N+](=O)[O-])ccc3s2)s1 ZINC000096767236 185386810 /nfs/dbraw/zinc/38/68/10/185386810.db2.gz HCDOOUWHYAGEBK-ALCCZGGFSA-N 0 0 302.380 4.745 50 5 DJBARN Cc1cc(C)c2c(n1)sc1c2nc(C)n2c3ccccc3nc12 ZINC000000088634 180688661 /nfs/dbraw/zinc/68/86/61/180688661.db2.gz XDCVVLNSGMZMNU-UHFFFAOYSA-N 0 0 318.405 4.571 50 5 DJBARN O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@@H]1c1ccccc1Cl ZINC000000103545 180694135 /nfs/dbraw/zinc/69/41/35/180694135.db2.gz YETPTGYLRWYHIO-OAHLLOKOSA-N 0 0 322.147 4.745 50 5 DJBARN CC[C@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000000437736 180790713 /nfs/dbraw/zinc/79/07/13/180790713.db2.gz WABNICOZYSFFKR-LBPRGKRZSA-N 0 0 312.369 4.669 50 5 DJBARN O=c1oc2cc(OCc3ccccc3)ccc2c2ccccc21 ZINC000003892453 181053024 /nfs/dbraw/zinc/05/30/24/181053024.db2.gz VABIAROAZJNLBQ-UHFFFAOYSA-N 0 0 302.329 4.525 50 5 biogenic DJBARN CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@H](c2ccccc2)C1 ZINC000004093815 181072672 /nfs/dbraw/zinc/07/26/72/181072672.db2.gz FGYDDKFMZJNEHB-KRWDZBQOSA-N 0 0 323.396 4.948 50 5 DJBARN CC(C)(C)c1ccc(Nc2ncnc3ccc([N+](=O)[O-])cc32)cc1 ZINC000004054372 181067118 /nfs/dbraw/zinc/06/71/18/181067118.db2.gz VPEQOCRYXNRDDW-UHFFFAOYSA-N 0 0 322.368 4.579 50 5 DJBARN O=[N+]([O-])c1ccc(Nc2nc(-c3cccs3)cs2)cc1 ZINC000004123317 181076514 /nfs/dbraw/zinc/07/65/14/181076514.db2.gz NNIKVUBPLQLJGP-UHFFFAOYSA-N 0 0 303.368 4.523 50 5 DJBARN Cc1c2ccccc2nc2c(F)c(NC(C)C)c(F)c(F)c12 ZINC000004168862 181080914 /nfs/dbraw/zinc/08/09/14/181080914.db2.gz XHKJYNAAUAZXFH-UHFFFAOYSA-N 0 0 304.315 4.934 50 5 DJBARN Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3Nc1cccc([N+](=O)[O-])c1 ZINC000004961400 181179997 /nfs/dbraw/zinc/17/99/97/181179997.db2.gz UWZGJHFWMVKCOJ-GOSISDBHSA-N 0 0 321.380 4.874 50 5 DJBARN O=[N+]([O-])c1ccc2sc(/C=C/c3cccc(F)c3)nc2c1 ZINC000005130174 181207751 /nfs/dbraw/zinc/20/77/51/181207751.db2.gz KQNFFOMWWVGLDC-QPJJXVBHSA-N 0 0 300.314 4.514 50 5 DJBARN CC(C)=CCC[C@@H](C)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005370795 181234971 /nfs/dbraw/zinc/23/49/71/181234971.db2.gz WHOLCVSZXDEGFH-CQSZACIVSA-N 0 0 305.374 4.524 50 5 DJBARN CC[C@@H](C)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006116825 181313738 /nfs/dbraw/zinc/31/37/38/181313738.db2.gz UGCNQRUXGRLECQ-YGLIYXGISA-N 0 0 324.380 4.760 50 5 DJBARN O=Cc1ccc(Oc2ccc(-c3ccccc3)cc2)c([N+](=O)[O-])c1 ZINC000006874062 181399384 /nfs/dbraw/zinc/39/93/84/181399384.db2.gz GNOZIAAGGBYQEZ-UHFFFAOYSA-N 0 0 319.316 4.867 50 5 DJBARN O=[N+]([O-])c1ccc(Sc2ccc(F)cc2F)c2ncccc12 ZINC000012563043 181777380 /nfs/dbraw/zinc/77/73/80/181777380.db2.gz DUUGPTQUMDUCSY-UHFFFAOYSA-N 0 0 318.304 4.572 50 5 DJBARN O=[N+]([O-])c1ccccc1CSc1ccc(Br)cc1 ZINC000060872340 184157436 /nfs/dbraw/zinc/15/74/36/184157436.db2.gz LLLBYUYGLVEIRT-UHFFFAOYSA-N 0 0 324.199 4.650 50 5 DJBARN O=c1oc2ccc3ccccc3c2c2c1S[C@H](C(F)(F)F)C2 ZINC000000306189 563238539 /nfs/dbraw/zinc/23/85/39/563238539.db2.gz BJBGQJXMDPSVAL-LBPRGKRZSA-N 0 0 322.307 4.525 50 5 DJBARN Fc1ccccc1-c1nc2ccccc2c2nc3ccccc3n21 ZINC000000405110 563251716 /nfs/dbraw/zinc/25/17/16/563251716.db2.gz QAYWXEJERAUQRM-UHFFFAOYSA-N 0 0 313.335 4.842 50 5 DJBARN O=[N+]([O-])/C=C/c1c(OCc2ccccc2)ccc2ccccc21 ZINC000000474385 563261854 /nfs/dbraw/zinc/26/18/54/563261854.db2.gz QUECMXURWBAOJZ-OUKQBFOZSA-N 0 0 305.333 4.666 50 5 DJBARN CC(=O)Nc1c2ccccc2n2c1c1cc(Cl)ccc1nc2C ZINC000000541169 563265612 /nfs/dbraw/zinc/26/56/12/563265612.db2.gz JCQVROSHNXXVKQ-UHFFFAOYSA-N 0 0 323.783 4.561 50 5 DJBARN O=[N+]([O-])c1ccc(Cl)cc1Sc1cccc2cccnc21 ZINC000000036180 563505395 /nfs/dbraw/zinc/50/53/95/563505395.db2.gz HUZMWVXEPWFFBE-UHFFFAOYSA-N 0 0 316.769 4.948 50 5 DJBARN CC(C)(C)c1ccc(Oc2ncccc2[N+](=O)[O-])c(Cl)c1 ZINC000000093035 563527679 /nfs/dbraw/zinc/52/76/79/563527679.db2.gz DSZGOCSVDJSDQB-UHFFFAOYSA-N 0 0 306.749 4.733 50 5 DJBARN O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c3ccccn32)cc1 ZINC000000193792 563576607 /nfs/dbraw/zinc/57/66/07/563576607.db2.gz BPPLNPAGKFDICU-UHFFFAOYSA-N 0 0 315.332 4.577 50 5 DJBARN COc1ccccc1Nc1cc(C)nc2c(C)ccc([N+](=O)[O-])c12 ZINC000000441863 563614385 /nfs/dbraw/zinc/61/43/85/563614385.db2.gz RLYYWQRPIFPDNT-UHFFFAOYSA-N 0 0 323.352 4.512 50 5 DJBARN CC(C)(C)c1ccc(-c2nc(-c3cccc([N+](=O)[O-])c3)no2)cc1 ZINC000000443115 563614561 /nfs/dbraw/zinc/61/45/61/563614561.db2.gz OFQGJTCJPVFXDR-UHFFFAOYSA-N 0 0 323.352 4.609 50 5 DJBARN COc1ccc2c(c1)c1nc3ccccc3nc1n2CCC(C)C ZINC000000542804 563668125 /nfs/dbraw/zinc/66/81/25/563668125.db2.gz VVSSUCHGEPSZDZ-UHFFFAOYSA-N 0 0 319.408 4.792 50 5 DJBARN Cc1ccc([C@@H](C)[NH2+]C2(c3ccccc3)CCC2)cc1[N+](=O)[O-] ZINC000170592238 563906707 /nfs/dbraw/zinc/90/67/07/563906707.db2.gz FPGGNJBQUYJNIC-OAHLLOKOSA-N 0 0 310.397 4.633 50 5 DJBARN O=[N+]([O-])c1ccc2[nH]c3c(ccnc3-c3ccccc3Cl)c2c1 ZINC000096319455 563936352 /nfs/dbraw/zinc/93/63/52/563936352.db2.gz NZOLCAPKJMBAMA-UHFFFAOYSA-N 0 0 323.739 4.945 50 5 DJBARN O=[N+]([O-])c1ccc2c(c1)/C(=C/c1ccccc1O)c1ccccc1-2 ZINC000001600848 568418275 /nfs/dbraw/zinc/41/82/75/568418275.db2.gz PEYKRJBXACUOOB-WOJGMQOQSA-N 0 0 315.328 4.870 50 5 DJBARN O=[N+]([O-])c1ccc2nc(-c3ccc(-c4ccccc4)cc3)cn2c1 ZINC000082238027 185174350 /nfs/dbraw/zinc/17/43/50/185174350.db2.gz HXCXARYRLUPTBO-UHFFFAOYSA-N 0 0 315.332 4.577 50 5 DJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccc(F)cc1F ZINC000000090562 180689437 /nfs/dbraw/zinc/68/94/37/180689437.db2.gz ZUQQMJXATBTYCY-UHFFFAOYSA-N 0 0 319.185 4.684 50 5 DJBARN O=c1oc2cc(OCc3ccccc3F)ccc2c2ccccc12 ZINC000000083596 180686943 /nfs/dbraw/zinc/68/69/43/180686943.db2.gz DFXAILODYUGNJK-UHFFFAOYSA-N 0 0 320.319 4.664 50 5 DJBARN CC[C@H](C)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000000568942 180823269 /nfs/dbraw/zinc/82/32/69/180823269.db2.gz IDAKEWWEPONDJY-GETOMWPZSA-N 0 0 324.380 4.760 50 5 DJBARN Cc1[nH]c2ccccc2c1[C@H](C[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000001463349 180868485 /nfs/dbraw/zinc/86/84/85/180868485.db2.gz HFWVZOMKZIGPHJ-OAHLLOKOSA-N 0 0 314.772 4.538 50 5 DJBARN O=[N+]([O-])c1cc(Cl)ccc1Oc1cccc2cccnc21 ZINC000002550112 180934524 /nfs/dbraw/zinc/93/45/24/180934524.db2.gz IKOGKWUZKGEFBX-UHFFFAOYSA-N 0 0 300.701 4.589 50 5 DJBARN CCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000002622560 180940198 /nfs/dbraw/zinc/94/01/98/180940198.db2.gz AFCWOFVJOBEEMA-UHFFFAOYSA-N 0 0 305.717 4.633 50 5 DJBARN Cc1cc(C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)ccc1[N+](=O)[O-] ZINC000003897381 181054319 /nfs/dbraw/zinc/05/43/19/181054319.db2.gz TZATZPXKMDWUIP-XGWLTEMNSA-N 0 0 319.401 4.521 50 5 biogenic DJBARN C=CSc1sc(Cl)c(N2CCCCCC2)c1[N+](=O)[O-] ZINC000004110675 181074891 /nfs/dbraw/zinc/07/48/91/181074891.db2.gz AIDODBGQLUHTFL-UHFFFAOYSA-N 0 0 318.851 4.926 50 5 DJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc(C(C)C)cc1 ZINC000004689094 181137194 /nfs/dbraw/zinc/13/71/94/181137194.db2.gz AYNYDOWAKHJJIY-IZZDOVSWSA-N 0 0 324.380 4.679 50 5 DJBARN CCCCc1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000005793241 181284359 /nfs/dbraw/zinc/28/43/59/181284359.db2.gz XNBSYRLLCFIPBQ-JLHYYAGUSA-N 0 0 324.380 4.589 50 5 DJBARN O=[N+]([O-])c1ccc(-c2csc(/C=C/c3ccsc3)n2)cc1 ZINC000006510288 181348182 /nfs/dbraw/zinc/34/81/82/181348182.db2.gz JRFQNMINISVDSY-LZCJLJQNSA-N 0 0 314.391 4.950 50 5 DJBARN O=[N+]([O-])c1ccc([C@@H]2O[C@H]3CCCC[C@H]3c3sccc32)cc1 ZINC000006668262 181367940 /nfs/dbraw/zinc/36/79/40/181367940.db2.gz UHKDUGWDVMZEAD-KBMXLJTQSA-N 0 0 315.394 4.802 50 5 DJBARN O=[N+]([O-])c1cccnc1Oc1ccc(Cl)c2ccccc12 ZINC000006821524 181394715 /nfs/dbraw/zinc/39/47/15/181394715.db2.gz UOQROZVKYBEKDM-UHFFFAOYSA-N 0 0 300.701 4.589 50 5 DJBARN O=[N+]([O-])c1cccc(CSc2ccc(Br)cc2)c1 ZINC000060872392 184157396 /nfs/dbraw/zinc/15/73/96/184157396.db2.gz KLRCVKPLEUVHKG-UHFFFAOYSA-N 0 0 324.199 4.650 50 5 DJBARN Cc1ccc(-c2csc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000067192475 184453602 /nfs/dbraw/zinc/45/36/02/184453602.db2.gz OPPQDLHBTCIRSR-UHFFFAOYSA-N 0 0 311.366 4.770 50 5 DJBARN c1ccc2c(c1)[nH]c1c2c2ccccc2nc1N1CCCCC1 ZINC000004765484 563520027 /nfs/dbraw/zinc/52/00/27/563520027.db2.gz QHMDFKYXCDJALQ-UHFFFAOYSA-N 0 0 301.393 4.860 50 5 DJBARN O=[N+]([O-])c1ccc(Oc2ccc(OCc3ccccc3)cc2)cc1 ZINC000000091913 563527763 /nfs/dbraw/zinc/52/77/63/563527763.db2.gz PPJDYJKQSQKYDE-UHFFFAOYSA-N 0 0 321.332 4.966 50 5 DJBARN CC(C)c1ccc([C@H](C[N+](=O)[O-])Sc2ccccc2N)cc1 ZINC000000104230 563543859 /nfs/dbraw/zinc/54/38/59/563543859.db2.gz NBCQCAVQRWNZQJ-KRWDZBQOSA-N 0 0 316.426 4.502 50 5 DJBARN O=[N+]([O-])c1cccc(-c2cccc(OCc3ccccc3)c2)c1 ZINC000085476951 563569759 /nfs/dbraw/zinc/56/97/59/563569759.db2.gz JUZDAKSSODVZPP-UHFFFAOYSA-N 0 0 305.333 4.841 50 5 DJBARN O=[N+]([O-])c1ccc(Cl)cc1Sc1nc2ccccc2o1 ZINC000000179724 563574615 /nfs/dbraw/zinc/57/46/15/563574615.db2.gz CODBFXKDLFMXTO-UHFFFAOYSA-N 0 0 306.730 4.541 50 5 DJBARN O=[N+]([O-])c1cccc(Nc2nc(-c3cccs3)cs2)c1 ZINC000000190385 563576754 /nfs/dbraw/zinc/57/67/54/563576754.db2.gz XMTTUGQVXAGHGK-UHFFFAOYSA-N 0 0 303.368 4.523 50 5 DJBARN CC(C)(C)c1ccc(NC(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000005013792 563595649 /nfs/dbraw/zinc/59/56/49/563595649.db2.gz HZNBTNUQTJYEAT-UHFFFAOYSA-N 0 0 313.357 4.536 50 5 DJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Oc1ccccc1F ZINC000000471319 563624786 /nfs/dbraw/zinc/62/47/86/563624786.db2.gz WXDFAAGBYOGMIV-UHFFFAOYSA-N 0 0 301.195 4.545 50 5 DJBARN O=[N+]([O-])c1ccc(N2CCC[C@@H]2c2ccsc2)c(Cl)c1 ZINC000048265306 563694111 /nfs/dbraw/zinc/69/41/11/563694111.db2.gz FPLLOVZMJIKZOI-CYBMUJFWSA-N 0 0 308.790 4.651 50 5 DJBARN O=[N+]([O-])c1ccc([C@@H]2O[C@@H]3CCCC[C@@H]3c3sccc32)cc1 ZINC000015024533 563781334 /nfs/dbraw/zinc/78/13/34/563781334.db2.gz UHKDUGWDVMZEAD-IMJJTQAJSA-N 0 0 315.394 4.802 50 5 DJBARN O=[N+]([O-])c1cc(Cl)ccc1Sc1ccc2ccccc2n1 ZINC000000984080 563786002 /nfs/dbraw/zinc/78/60/02/563786002.db2.gz HXRJWSFVXPFLQN-UHFFFAOYSA-N 0 0 316.769 4.948 50 5 DJBARN COc1ccc(/C=C2/Cc3cccc4c3c2ccc4[N+](=O)[O-])cc1 ZINC000012420273 563928667 /nfs/dbraw/zinc/92/86/67/563928667.db2.gz PPLPIJDWPYDQNE-PTNGSMBKSA-N 0 0 317.344 4.853 50 5 DJBARN CC(C)Cc1c2cnn(C(C)C)c2nc2c3ccc(O)cc3oc21 ZINC000096114389 563935537 /nfs/dbraw/zinc/93/55/37/563935537.db2.gz FUCAXBYQQCCPMK-UHFFFAOYSA-N 0 0 323.396 4.816 50 5 biogenic DJBARN CC(C)(C)c1ccc(C[C@@H]2CC2(Cl)Cl)c([N+](=O)[O-])c1 ZINC000004006158 563945011 /nfs/dbraw/zinc/94/50/11/563945011.db2.gz GFFQZNHLPHZLNJ-LLVKDONJSA-N 0 0 302.201 4.629 50 5 DJBARN Cc1ccc2cccc(Oc3ccc(Cl)cc3[N+](=O)[O-])c2n1 ZINC000002549859 563938569 /nfs/dbraw/zinc/93/85/69/563938569.db2.gz YSAQNDQXMRTKGM-UHFFFAOYSA-N 0 0 314.728 4.897 50 5 DJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccccc1-c1ccccc1 ZINC000008568721 563949111 /nfs/dbraw/zinc/94/91/11/563949111.db2.gz MFXNOKBUTRSEMV-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 DJBARN O=[N+]([O-])c1ccc([C@@H]2O[C@@H]3CCCC[C@H]3c3sccc32)cc1 ZINC000245226371 563952142 /nfs/dbraw/zinc/95/21/42/563952142.db2.gz UHKDUGWDVMZEAD-BMFZPTHFSA-N 0 0 315.394 4.802 50 5 DJBARN CCCOc1cc(OCCC)c2c(c1)oc(=O)c1ccccc12 ZINC000002292148 180918758 /nfs/dbraw/zinc/91/87/58/180918758.db2.gz HEQIIRNZEIWSMB-UHFFFAOYSA-N 0 0 312.365 4.524 50 5 DJBARN CC(C)(C)C1=NN(c2ccc([N+](=O)[O-])cc2)[C@@H](c2ccccc2)C1 ZINC000004093816 181072687 /nfs/dbraw/zinc/07/26/87/181072687.db2.gz FGYDDKFMZJNEHB-QGZVFWFLSA-N 0 0 323.396 4.948 50 5 DJBARN O=[N+]([O-])c1ccc(Oc2cccc3cccnc32)c(Cl)c1 ZINC000004181879 181082308 /nfs/dbraw/zinc/08/23/08/181082308.db2.gz WGKFOGKAUUGXBS-UHFFFAOYSA-N 0 0 300.701 4.589 50 5 DJBARN Cc1cc([N+](=O)[O-])cc2nc(-c3cccc4ccccc43)oc21 ZINC000073639271 191335798 /nfs/dbraw/zinc/33/57/98/191335798.db2.gz VKDFAWMVOKBVOG-UHFFFAOYSA-N 0 0 304.305 4.865 50 5 DJBARN Cc1c2cc(C)c(C)cc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000004993777 181186783 /nfs/dbraw/zinc/18/67/83/181186783.db2.gz ZMUXQMYIZLRRFM-UHFFFAOYSA-N 0 0 324.336 4.519 50 5 DJBARN Cc1ccc(/C=C/c2nc3cc([N+](=O)[O-])ccc3s2)s1 ZINC000005130192 181208019 /nfs/dbraw/zinc/20/80/19/181208019.db2.gz HCDOOUWHYAGEBK-FNORWQNLSA-N 0 0 302.380 4.745 50 5 DJBARN Cc1cc(C)c2c(=O)c3cc(C4CCCCC4)ccc3nc-2[nH]1 ZINC000005730306 181277686 /nfs/dbraw/zinc/27/76/86/181277686.db2.gz WQOHZHFEGVWPLW-UHFFFAOYSA-N 0 0 306.409 4.741 50 5 DJBARN CCCCNc1nc(-c2ccc(Cl)c([N+](=O)[O-])c2)cs1 ZINC000025043041 182399393 /nfs/dbraw/zinc/39/93/93/182399393.db2.gz WBEHJXSORQHHRM-UHFFFAOYSA-N 0 0 311.794 4.584 50 5 DJBARN Cc1noc(C=CNc2ccccc2-c2ccccc2)c1[N+](=O)[O-] ZINC000100151911 193796367 /nfs/dbraw/zinc/79/63/67/193796367.db2.gz KADYMYJLVQSSFU-VAWYXSNFSA-N 0 0 321.336 4.641 50 5 DJBARN O=[N+]([O-])c1cccc2c3ccnc(-c4ccccc4Cl)c3[nH]c21 ZINC000214082989 527395467 /nfs/dbraw/zinc/39/54/67/527395467.db2.gz DEIRKRGGBYQGON-UHFFFAOYSA-N 0 0 323.739 4.945 50 5 DJBARN O=[N+]([O-])c1ccc(CSc2ccc(F)cc2F)c(Cl)c1 ZINC000000120233 563571478 /nfs/dbraw/zinc/57/14/78/563571478.db2.gz ICQDWWVINZWQNY-UHFFFAOYSA-N 0 0 315.728 4.819 50 5 DJBARN O=[N+]([O-])C1=Cc2c(ccc3ccccc32)O[C@H]1c1ccc(F)cc1 ZINC000000103612 563217631 /nfs/dbraw/zinc/21/76/31/563217631.db2.gz HNSMNIIEUGPLCV-IBGZPJMESA-N 0 0 321.307 4.730 50 5 DJBARN O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@H]1c1ccc(Cl)cc1 ZINC000000103563 563217684 /nfs/dbraw/zinc/21/76/84/563217684.db2.gz KNEPJGVCBNCPAY-HNNXBMFYSA-N 0 0 322.147 4.745 50 5 DJBARN Cc1ccc2c(c1)nc1c3cccc4c(Cl)ccc(c(=O)n21)c34 ZINC000000335862 563413575 /nfs/dbraw/zinc/41/35/75/563413575.db2.gz CABIUILGQLCQCZ-UHFFFAOYSA-N 0 0 318.763 4.554 50 5 DJBARN Ic1ccc2ccc3ccccc3c2c1 ZINC000071791109 563501217 /nfs/dbraw/zinc/50/12/17/563501217.db2.gz CFSMQCABZWOORM-UHFFFAOYSA-N 0 0 304.130 4.598 50 5 DJBARN CC(C)c1ccc([C@@H](C[N+](=O)[O-])Sc2ccccc2N)cc1 ZINC000000104227 563543203 /nfs/dbraw/zinc/54/32/03/563543203.db2.gz NBCQCAVQRWNZQJ-QGZVFWFLSA-N 0 0 316.426 4.502 50 5 DJBARN Cc1cc(Nc2cccc([N+](=O)[O-])c2)c2cc(Cl)ccc2n1 ZINC000000143888 563572750 /nfs/dbraw/zinc/57/27/50/563572750.db2.gz BTZIBQAXSXAZLK-UHFFFAOYSA-N 0 0 313.744 4.848 50 5 DJBARN Cc1nn(-c2ccc(C)c(C)c2)c(C)c1-c1cccc([N+](=O)[O-])c1 ZINC000000239305 563580294 /nfs/dbraw/zinc/58/02/94/563580294.db2.gz VWSPGGSUAQNGCK-UHFFFAOYSA-N 0 0 321.380 4.681 50 5 DJBARN Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)cc1C ZINC000000301924 563586997 /nfs/dbraw/zinc/58/69/97/563586997.db2.gz UKXHQCUEASVWMR-UHFFFAOYSA-N 0 0 324.163 4.749 50 5 DJBARN O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1cccs1 ZINC000000437307 563613723 /nfs/dbraw/zinc/61/37/23/563613723.db2.gz GKEBPESVJKZEIY-UHFFFAOYSA-N 0 0 324.361 4.576 50 5 DJBARN CC(C)c1ccccc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000000437556 563614001 /nfs/dbraw/zinc/61/40/01/563614001.db2.gz CLDIIJAOORKAIK-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN O=C(c1cccc([N+](=O)[O-])c1)N(c1ccccc1)c1ccccc1 ZINC000001233453 563807645 /nfs/dbraw/zinc/80/76/45/563807645.db2.gz NBHWHPBPHFKKRB-UHFFFAOYSA-N 0 0 318.332 4.573 50 5 DJBARN O=[N+]([O-])c1cc2[nH]cc3c2c(c1)Oc1ccc2ccccc2c1C3 ZINC000001431749 563823461 /nfs/dbraw/zinc/82/34/61/563823461.db2.gz YCKXJMYTDXBFOW-UHFFFAOYSA-N 0 0 316.316 4.926 50 5 DJBARN Cc1[nH]c2ccccc2c1[C@@H](C[N+](=O)[O-])c1ccc(Cl)cc1 ZINC000001463348 563836429 /nfs/dbraw/zinc/83/64/29/563836429.db2.gz HFWVZOMKZIGPHJ-HNNXBMFYSA-N 0 0 314.772 4.538 50 5 DJBARN O=c1cc(C(Cl)(Cl)Cl)oc2ccc3ccccc3c12 ZINC000075270462 563862341 /nfs/dbraw/zinc/86/23/41/563862341.db2.gz DVSIIKAJUHWYGS-UHFFFAOYSA-N 0 0 313.567 4.773 50 5 DJBARN CCOC(=O)c1cnc2c3ccccc3ccc2c1NCC(C)C ZINC000027532102 563925034 /nfs/dbraw/zinc/92/50/34/563925034.db2.gz RIFRLZGDUVJFMO-UHFFFAOYSA-N 0 0 322.408 4.633 50 5 DJBARN O=[N+]([O-])c1ccc(OC/C=C/c2cc(Cl)ccc2Cl)cc1 ZINC000003123998 563942274 /nfs/dbraw/zinc/94/22/74/563942274.db2.gz VOOIPAZCSDGZBD-OWOJBTEDSA-N 0 0 324.163 4.994 50 5 DJBARN Cc1c(OCc2ccccc2)ccc2c3ccccc3c(=O)oc12 ZINC000000046589 180676787 /nfs/dbraw/zinc/67/67/87/180676787.db2.gz RMGSFLFEERPJGF-UHFFFAOYSA-N 0 0 316.356 4.834 50 5 DJBARN Cc1cc(OCc2ccccc2)cc2oc(=O)c3ccccc3c12 ZINC000000134004 180704722 /nfs/dbraw/zinc/70/47/22/180704722.db2.gz PJAUYUOMQUSBCK-UHFFFAOYSA-N 0 0 316.356 4.834 50 5 DJBARN Cc1ccc(C(=O)O[C@@H]2C[C@@H](C)CC[C@@H]2C(C)C)cc1[N+](=O)[O-] ZINC000003897170 181054185 /nfs/dbraw/zinc/05/41/85/181054185.db2.gz XINZBBUNEQVDIC-XGWLTEMNSA-N 0 0 319.401 4.521 50 5 biogenic DJBARN Cc1c2ccccc2nc2c(F)c(N3CCCC3)c(F)c(F)c12 ZINC000004168851 181081241 /nfs/dbraw/zinc/08/12/41/181081241.db2.gz WUCCIEWHJHMGKP-UHFFFAOYSA-N 0 0 316.326 4.714 50 5 DJBARN Cc1cc(C)c2ccc(/C=C/c3ccccc3[N+](=O)[O-])nc2c1O ZINC000004426684 181109363 /nfs/dbraw/zinc/10/93/63/181109363.db2.gz RRCCVEYQOHCSLC-BQYQJAHWSA-N 0 0 320.348 4.636 50 5 biogenic DJBARN Fc1cc2nc3ccc(Nc4ccccc4)cc3nc2cc1F ZINC000004593588 181128142 /nfs/dbraw/zinc/12/81/42/181128142.db2.gz NWEHXTZPHQMIRZ-UHFFFAOYSA-N 0 0 307.303 4.805 50 5 DJBARN O=[N+]([O-])c1ccccc1[C@@H]1O[C@H]2CCCC[C@H]2c2sccc21 ZINC000004786539 181152289 /nfs/dbraw/zinc/15/22/89/181152289.db2.gz VYKPCSZZOGRVCW-KCXAZCMYSA-N 0 0 315.394 4.802 50 5 DJBARN O=[N+]([O-])c1ccccc1-c1nc(-c2ccco2)c(-c2ccco2)[nH]1 ZINC000005614717 181264162 /nfs/dbraw/zinc/26/41/62/181264162.db2.gz IXPPZIUMVVXTAY-UHFFFAOYSA-N 0 0 321.292 4.505 50 5 DJBARN O=[N+]([O-])c1c2ccccc2c(Br)c2ccccc21 ZINC000009201903 181607144 /nfs/dbraw/zinc/60/71/44/181607144.db2.gz GPJVNZGKVVMVHA-UHFFFAOYSA-N 0 0 302.127 4.664 50 5 DJBARN O=[N+]([O-])c1ccc2[nH]c(-c3ccc(-c4ccccc4)cc3)nc2c1 ZINC000057351248 184034938 /nfs/dbraw/zinc/03/49/38/184034938.db2.gz GAYODHJRICJVAX-UHFFFAOYSA-N 0 0 315.332 4.805 50 5 DJBARN O=[N+]([O-])/C=C/c1ccccc1OCc1cccc2ccccc21 ZINC000000476883 257243038 /nfs/dbraw/zinc/24/30/38/257243038.db2.gz VBDJUMNOSYMRCA-OUKQBFOZSA-N 0 0 305.333 4.666 50 5 DJBARN Cc1c2cc(C)ccc2oc1C(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000000617647 262530891 /nfs/dbraw/zinc/53/08/91/262530891.db2.gz AMLNBBNXCSQNLE-UHFFFAOYSA-N 0 0 324.336 4.519 50 5 DJBARN CCC1(CC)O[C@@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc21 ZINC000000059326 331458759 /nfs/dbraw/zinc/45/87/59/331458759.db2.gz NXAXIDSMCSDWGB-KRWDZBQOSA-N 0 0 312.369 4.751 50 5 DJBARN Fc1cccc(-c2nc3ccccc3c3nc4ccccc4n32)c1 ZINC000000580083 563267911 /nfs/dbraw/zinc/26/79/11/563267911.db2.gz FGZFKVXRFAZNSC-UHFFFAOYSA-N 0 0 313.335 4.842 50 5 DJBARN CCOc1ccc(Nc2c3ccccc3sc2[N+](=O)[O-])cc1 ZINC000004624416 563477916 /nfs/dbraw/zinc/47/79/16/563477916.db2.gz DIZOLIDEVAEERH-UHFFFAOYSA-N 0 0 314.366 4.952 50 5 DJBARN Cc1ccccc1Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000000051101 563513867 /nfs/dbraw/zinc/51/38/67/563513867.db2.gz GZXILJDNIMJAIK-UHFFFAOYSA-N 0 0 311.366 4.770 50 5 DJBARN CC[C@@H](C)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000102913 563543218 /nfs/dbraw/zinc/54/32/18/563543218.db2.gz VFIOZWHDMPRDDJ-GFCCVEGCSA-N 0 0 312.369 4.669 50 5 DJBARN COc1ccc(Nc2cc(C)nc3c(C)ccc([N+](=O)[O-])c23)cc1 ZINC000000183389 563575983 /nfs/dbraw/zinc/57/59/83/563575983.db2.gz VJZVMVWUKPTWGZ-UHFFFAOYSA-N 0 0 323.352 4.512 50 5 DJBARN O=[N+]([O-])c1cccc(-c2csc(Nc3ccccc3F)n2)c1 ZINC000000432156 563614113 /nfs/dbraw/zinc/61/41/13/563614113.db2.gz AJZZCIWSCPVGOM-UHFFFAOYSA-N 0 0 315.329 4.601 50 5 DJBARN Cc1ccc(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)cc1[N+](=O)[O-] ZINC000102968482 563664175 /nfs/dbraw/zinc/66/41/75/563664175.db2.gz XINZBBUNEQVDIC-ISTRZQFTSA-N 0 0 319.401 4.521 50 5 biogenic DJBARN O=[N+]([O-])c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 ZINC000000620970 563703300 /nfs/dbraw/zinc/70/33/00/563703300.db2.gz SGNNUTRXODICEO-UHFFFAOYSA-N 0 0 309.108 4.710 50 5 DJBARN CC[C@@H](C)c1ccc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000000799304 563716747 /nfs/dbraw/zinc/71/67/47/563716747.db2.gz ILGORLQHTRVECO-GFCCVEGCSA-N 0 0 312.369 4.669 50 5 DJBARN O=[N+]([O-])c1ccccc1[C@@H]1O[C@@H]2CCCC[C@@H]2c2sccc21 ZINC000015024207 563781699 /nfs/dbraw/zinc/78/16/99/563781699.db2.gz VYKPCSZZOGRVCW-MAZHCROVSA-N 0 0 315.394 4.802 50 5 DJBARN O=[N+]([O-])c1ccc(C(F)(F)F)cc1SCc1ccccc1 ZINC000001399492 563816831 /nfs/dbraw/zinc/81/68/31/563816831.db2.gz QYRMFJQGYQLBIT-UHFFFAOYSA-N 0 0 313.300 4.906 50 5 DJBARN O=[N+]([O-])c1c(Br)c2ccccc2c2ccccc21 ZINC000002173150 563847420 /nfs/dbraw/zinc/84/74/20/563847420.db2.gz XHJCHUVWJCDJPN-UHFFFAOYSA-N 0 0 302.127 4.664 50 5 DJBARN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)SCc1ccccc1 ZINC000001753330 563877606 /nfs/dbraw/zinc/87/76/06/563877606.db2.gz JOWMJUBKFIOJMN-UHFFFAOYSA-N 0 0 322.773 4.714 50 5 DJBARN CCCCCCC(=O)Cc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000255187319 563927715 /nfs/dbraw/zinc/92/77/15/563927715.db2.gz CSUWFBRIKWVZTM-UHFFFAOYSA-N 0 0 317.307 4.696 50 5 DJBARN CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000096031823 563935244 /nfs/dbraw/zinc/93/52/44/563935244.db2.gz JKGCWMCMZKQBKA-UHFFFAOYSA-N 0 0 314.341 4.609 50 5 DJBARN COc1ccc(/C=C2\Cc3cccc4c3c2ccc4[N+](=O)[O-])cc1 ZINC000000033090 180672366 /nfs/dbraw/zinc/67/23/66/180672366.db2.gz PPLPIJDWPYDQNE-RVDMUPIBSA-N 0 0 317.344 4.853 50 5 DJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1cccs1 ZINC000000096564 180691337 /nfs/dbraw/zinc/69/13/37/180691337.db2.gz ZLMRATXJZACFLY-UHFFFAOYSA-N 0 0 305.302 4.826 50 5 DJBARN CC(=O)c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000000160822 180711827 /nfs/dbraw/zinc/71/18/27/180711827.db2.gz WQWKNHMUSMKWBF-UHFFFAOYSA-N 0 0 307.758 4.602 50 5 DJBARN COc1ccc(Nc2c3ccccc3sc2[N+](=O)[O-])cc1 ZINC000004575024 181126184 /nfs/dbraw/zinc/12/61/84/181126184.db2.gz ASMKKXOINQQUEH-UHFFFAOYSA-N 0 0 300.339 4.562 50 5 DJBARN Cc1ccccc1SC(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004799063 181153297 /nfs/dbraw/zinc/15/32/97/181153297.db2.gz JOMJTHLJFGXEBR-UHFFFAOYSA-N 0 0 322.773 4.881 50 5 DJBARN CCCCC1CCC(C(=O)Nc2ccccc2[N+](=O)[O-])CC1 ZINC000005028171 181192671 /nfs/dbraw/zinc/19/26/71/181192671.db2.gz LPYSPCFSGWEHHG-UHFFFAOYSA-N 0 0 304.390 4.530 50 5 DJBARN O=[N+]([O-])c1cccc2ccc(/C=C/c3ccc(Cl)cc3)nc21 ZINC000005155754 181211296 /nfs/dbraw/zinc/21/12/96/181211296.db2.gz DZIUVPVDOPRAQK-UXBLZVDNSA-N 0 0 310.740 4.967 50 5 DJBARN Cc1cccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c1 ZINC000005588304 181261262 /nfs/dbraw/zinc/26/12/62/181261262.db2.gz LECRLEKWCSWANY-UHFFFAOYSA-N 0 0 311.366 4.770 50 5 DJBARN O=[N+]([O-])c1cccc2ccc(/C=C/c3ccccc3Cl)nc21 ZINC000006510682 181348184 /nfs/dbraw/zinc/34/81/84/181348184.db2.gz CSRKTJIYJHVFHE-CSKARUKUSA-N 0 0 310.740 4.967 50 5 DJBARN Cc1ccc2cccc(Oc3ccc([N+](=O)[O-])cc3Cl)c2n1 ZINC000012634967 181784648 /nfs/dbraw/zinc/78/46/48/181784648.db2.gz WFYQXHOUJZUPDV-UHFFFAOYSA-N 0 0 314.728 4.897 50 5 DJBARN O=[N+]([O-])c1ccc2cc(Br)c3ccccc3c2c1 ZINC000000129320 257266504 /nfs/dbraw/zinc/26/65/04/257266504.db2.gz KLVAWGSSGMJLAD-UHFFFAOYSA-N 0 0 302.127 4.664 50 5 DJBARN O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@H]1c1ccccc1Cl ZINC000000103543 563217657 /nfs/dbraw/zinc/21/76/57/563217657.db2.gz YETPTGYLRWYHIO-HNNXBMFYSA-N 0 0 322.147 4.745 50 5 DJBARN Cc1ccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)cc1 ZINC000000062520 563516889 /nfs/dbraw/zinc/51/68/89/563516889.db2.gz LAMGGOOLIBRFJL-UHFFFAOYSA-N 0 0 311.366 4.770 50 5 DJBARN CC[C@H](C)c1ccc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000000102915 563543296 /nfs/dbraw/zinc/54/32/96/563543296.db2.gz VFIOZWHDMPRDDJ-LBPRGKRZSA-N 0 0 312.369 4.669 50 5 DJBARN O=C(Nc1ccccc1-c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000000272344 563584331 /nfs/dbraw/zinc/58/43/31/563584331.db2.gz ZOGCBTQLFDDBEJ-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 DJBARN O=C(Nc1ccc(-c2ccccc2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000000281642 563584726 /nfs/dbraw/zinc/58/47/26/563584726.db2.gz ZSYIUTNLVZJEPE-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 DJBARN CC(C)(C)c1ccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000000302519 563586761 /nfs/dbraw/zinc/58/67/61/563586761.db2.gz XFEIYLPFSFLTIA-FMIVXFBMSA-N 0 0 324.380 4.544 50 5 DJBARN O=[N+]([O-])c1ccc(N2CCC[C@H]2c2ccsc2)c(Cl)c1 ZINC000048265308 563694847 /nfs/dbraw/zinc/69/48/47/563694847.db2.gz FPLLOVZMJIKZOI-ZDUSSCGKSA-N 0 0 308.790 4.651 50 5 DJBARN CCC(=O)c1ccc(Oc2ccc([N+](=O)[O-])c3cnccc23)cc1 ZINC000012922934 563854541 /nfs/dbraw/zinc/85/45/41/563854541.db2.gz NVWMZCFXORVRDC-UHFFFAOYSA-N 0 0 322.320 4.528 50 5 DJBARN Cc1ccc(-c2nccc3c4cc([N+](=O)[O-])ccc4[nH]c32)cc1 ZINC000096316108 563936347 /nfs/dbraw/zinc/93/63/47/563936347.db2.gz KZEPWTCNNKLJDX-UHFFFAOYSA-N 0 0 303.321 4.600 50 5 DJBARN Cc1ccc(O)c(C(=O)c2cnc3ccc4ccccc4c3c2)c1 ZINC000002635417 563939890 /nfs/dbraw/zinc/93/98/90/563939890.db2.gz MQQQMMGCXGZHPO-UHFFFAOYSA-N 0 0 313.356 4.633 50 5 DJBARN Cc1ccc(NC(=O)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-] ZINC000003086050 563941934 /nfs/dbraw/zinc/94/19/34/563941934.db2.gz BMTIHDOBOFXNMN-UHFFFAOYSA-N 0 0 319.748 4.509 50 5 DJBARN O=[N+]([O-])c1ccccc1[C@@H]1O[C@@H]2CCCC[C@H]2c2sccc21 ZINC000245226414 563952034 /nfs/dbraw/zinc/95/20/34/563952034.db2.gz VYKPCSZZOGRVCW-WQVCFCJDSA-N 0 0 315.394 4.802 50 5 DJBARN O=C(c1ccccc1)c1cc([N+](=O)[O-])ccc1Oc1ccccc1 ZINC000071770460 191030327 /nfs/dbraw/zinc/03/03/27/191030327.db2.gz PDYYCPXRSGLVHU-UHFFFAOYSA-N 0 0 319.316 4.618 50 5 DJBARN O=C(c1ccccc1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1 ZINC000071770481 191030347 /nfs/dbraw/zinc/03/03/47/191030347.db2.gz YQCDNBLJUSRMFG-UHFFFAOYSA-N 0 0 319.316 4.618 50 5 DJBARN O=[N+]([O-])C1=Cc2c(ccc3ccccc32)O[C@@H]1c1ccccc1 ZINC000000069021 180682822 /nfs/dbraw/zinc/68/28/22/180682822.db2.gz KPNPVSPJQCZCMX-LJQANCHMSA-N 0 0 303.317 4.591 50 5 DJBARN O=C(Nc1ccc(-c2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1 ZINC000000290805 180749832 /nfs/dbraw/zinc/74/98/32/180749832.db2.gz SALMPRBXHVKBMF-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 DJBARN O=[N+]([O-])c1ccccc1Oc1ccc(Cl)c2cccnc12 ZINC000001401309 180861968 /nfs/dbraw/zinc/86/19/68/180861968.db2.gz NSBODPGTENPZQR-UHFFFAOYSA-N 0 0 300.701 4.589 50 5 DJBARN O=[N+]([O-])c1ccc(Oc2ccccc2Cc2ccccc2)cc1 ZINC000003340062 181008246 /nfs/dbraw/zinc/00/82/46/181008246.db2.gz VJCAGZFICONLAX-UHFFFAOYSA-N 0 0 305.333 4.978 50 5 DJBARN Cc1ccc(NC(=O)/C=C/c2ccc(C(C)C)cc2)c([N+](=O)[O-])c1 ZINC000004695568 181137593 /nfs/dbraw/zinc/13/75/93/181137593.db2.gz PPJADBHLNMKYHA-YRNVUSSQSA-N 0 0 324.380 4.679 50 5 DJBARN Cc1noc(/C=C/c2cccc(Oc3ccccc3)c2)c1[N+](=O)[O-] ZINC000004770694 181149875 /nfs/dbraw/zinc/14/98/75/181149875.db2.gz HZZMVAVNORYHTN-ZHACJKMWSA-N 0 0 322.320 4.854 50 5 DJBARN O=C(Nc1ccc2sc3ccccc3c(=O)c2c1)C1CCCC1 ZINC000004783701 181151613 /nfs/dbraw/zinc/15/16/13/181151613.db2.gz ZXOYJIGWOILQLG-UHFFFAOYSA-N 0 0 323.417 4.543 50 5 DJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccc(Cl)c1C ZINC000004800839 181153250 /nfs/dbraw/zinc/15/32/50/181153250.db2.gz AYECBMNRIKVNNV-UHFFFAOYSA-N 0 0 319.748 4.509 50 5 DJBARN Cc1ccc(NC(=O)Sc2ccccc2C)c([N+](=O)[O-])c1 ZINC000004799898 181153361 /nfs/dbraw/zinc/15/33/61/181153361.db2.gz AFNHVAUCSXLFED-UHFFFAOYSA-N 0 0 302.355 4.536 50 5 DJBARN CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])cc1 ZINC000004801785 181153386 /nfs/dbraw/zinc/15/33/86/181153386.db2.gz QRQHKVASXATHQN-JLHYYAGUSA-N 0 0 324.380 4.544 50 5 DJBARN CC(C)(C)c1ccc(-c2noc(-c3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000004820956 181156614 /nfs/dbraw/zinc/15/66/14/181156614.db2.gz GAIVJSMIJPYIMI-UHFFFAOYSA-N 0 0 323.352 4.609 50 5 DJBARN Cc1cc([N+](=O)[O-])ccc1NCc1ccc(C(F)(F)F)cc1 ZINC000004891828 181168708 /nfs/dbraw/zinc/16/87/08/181168708.db2.gz GFYBJRYUOSWDLH-UHFFFAOYSA-N 0 0 310.275 4.534 50 5 DJBARN Cc1c(C)n(C2CCCC2)c2ncn3c4ccccc4nc3c12 ZINC000005451098 181244552 /nfs/dbraw/zinc/24/45/52/181244552.db2.gz XPRJLHPTRCWWTR-UHFFFAOYSA-N 0 0 304.397 4.569 50 5 DJBARN O=[N+]([O-])c1ccc(NC(c2ccccc2)c2ccccc2)cc1 ZINC000006346148 181333038 /nfs/dbraw/zinc/33/30/38/181333038.db2.gz RCFJRHRJIZVTEP-UHFFFAOYSA-N 0 0 304.349 4.796 50 5 DJBARN O=[N+]([O-])c1ccccc1-c1ccc(CNc2cccc(F)c2)o1 ZINC000023280306 182355956 /nfs/dbraw/zinc/35/59/56/182355956.db2.gz PJQQWUBKBBRDED-UHFFFAOYSA-N 0 0 312.300 4.606 50 5 DJBARN O=[N+]([O-])c1cc(Cl)ccc1N1CCC[C@@H]1c1ccsc1 ZINC000058292376 184101443 /nfs/dbraw/zinc/10/14/43/184101443.db2.gz QNZCKTDZWQHCBC-GFCCVEGCSA-N 0 0 308.790 4.651 50 5 DJBARN COc1ccc(-c2cc(=O)c3c(ccc4ccccc43)o2)cc1 ZINC000000038942 563211479 /nfs/dbraw/zinc/21/14/79/563211479.db2.gz LNVFIVSNGPLFPU-UHFFFAOYSA-N 0 0 302.329 4.622 50 5 biogenic DJBARN O=C(CCC1OCCCO1)c1cc2ccccc2c2ccccc12 ZINC000002518133 563307158 /nfs/dbraw/zinc/30/71/58/563307158.db2.gz YQOFECLBAMKMOH-UHFFFAOYSA-N 0 0 320.388 4.719 50 5 DJBARN O=[N+]([O-])c1ccc(-c2cccc(OCc3ccccc3)c2)cc1 ZINC000085477158 563569617 /nfs/dbraw/zinc/56/96/17/563569617.db2.gz GMWNAPOOAQPPGI-UHFFFAOYSA-N 0 0 305.333 4.841 50 5 DJBARN O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccccc1)c1ccccc1 ZINC000000243747 563580659 /nfs/dbraw/zinc/58/06/59/563580659.db2.gz HZXRDAIBHPCJLE-UHFFFAOYSA-N 0 0 318.332 4.573 50 5 DJBARN O=[N+]([O-])c1ccc2nc(SCCc3ccccc3)sc2c1 ZINC000000284550 563584618 /nfs/dbraw/zinc/58/46/18/563584618.db2.gz KXTTTXNQEWMBAS-UHFFFAOYSA-N 0 0 316.407 4.539 50 5 DJBARN c1ccc(Cn2c3ccccc3c3nc4ccccc4nc32)cc1 ZINC000000174874 563740728 /nfs/dbraw/zinc/74/07/28/563740728.db2.gz DEOJRRAEOWDJJM-UHFFFAOYSA-N 0 0 309.372 4.786 50 5 DJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1Sc1ccc(F)cc1 ZINC000001402780 563818015 /nfs/dbraw/zinc/81/80/15/563818015.db2.gz CLFNYQQQXSYZJM-UHFFFAOYSA-N 0 0 317.263 4.904 50 5 DJBARN CC(C)(C)c1cc([N+](=O)[O-])c(C(C)(C)C)c2c1OC(C)(C)O2 ZINC000001889389 563882918 /nfs/dbraw/zinc/88/29/18/563882918.db2.gz IIAFOXDGQXWERF-UHFFFAOYSA-N 0 0 307.390 4.697 50 5 DJBARN Cc1ccsc1-c1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000028334403 563939413 /nfs/dbraw/zinc/93/94/13/563939413.db2.gz WDAKZEBWZPTBBF-UHFFFAOYSA-N 0 0 302.380 4.755 50 5 DJBARN Nc1cc(Oc2ccc3oc4ccccc4c3c2)cc([N+](=O)[O-])c1 ZINC000002765563 563940728 /nfs/dbraw/zinc/94/07/28/563940728.db2.gz IMZXRPOKLCZXNZ-UHFFFAOYSA-N 0 0 320.304 4.869 50 5 DJBARN CC(=O)c1ccc(Sc2ccc(C)cc2C)c([N+](=O)[O-])c1 ZINC000007983499 563946004 /nfs/dbraw/zinc/94/60/04/563946004.db2.gz ZDUVTGORQMHAQQ-UHFFFAOYSA-N 0 0 301.367 4.565 50 5 DJBARN O=[N+]([O-])c1ccc(-c2nc(-c3c[nH]c4ccccc43)cs2)cc1 ZINC000069581973 563953836 /nfs/dbraw/zinc/95/38/36/563953836.db2.gz XDVIQXHVMJMVCV-UHFFFAOYSA-N 0 0 321.361 4.867 50 5 DJBARN COc1ccc(/C=C\c2ccc3cccc([N+](=O)[O-])c3n2)cc1C ZINC000096931664 185392432 /nfs/dbraw/zinc/39/24/32/185392432.db2.gz MOOKXZDHRMHBPE-TWGQIWQCSA-N 0 0 320.348 4.630 50 5 DJBARN CC(C)(C)C(=O)COC(=O)c1c2ccccc2cc2ccccc21 ZINC000003371911 181012402 /nfs/dbraw/zinc/01/24/02/181012402.db2.gz PYUZFYHSCCDIKI-UHFFFAOYSA-N 0 0 320.388 4.765 50 5 DJBARN CCCOc1ccc(Cl)c2c(=O)c3ccccc3sc12 ZINC000003894318 181053634 /nfs/dbraw/zinc/05/36/34/181053634.db2.gz VKQJCUYEEABXNK-UHFFFAOYSA-N 0 0 304.798 4.857 50 5 DJBARN O=c1oc2cc(OCCc3ccccc3)ccc2c2ccccc21 ZINC000004056210 181067365 /nfs/dbraw/zinc/06/73/65/181067365.db2.gz DGKQIOGAEKFVCI-UHFFFAOYSA-N 0 0 316.356 4.568 50 5 DJBARN CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc([N+](=O)[O-])cc2)cc1 ZINC000004156131 181079760 /nfs/dbraw/zinc/07/97/60/181079760.db2.gz CBTKSYNGIHLWFJ-AWNIVKPZSA-N 0 0 324.380 4.544 50 5 DJBARN O=[N+]([O-])c1cc(/C=C/c2ccc3ccccc3n2)ccc1Cl ZINC000005127931 181207338 /nfs/dbraw/zinc/20/73/38/181207338.db2.gz WUWXQDPBEXRILJ-VMPITWQZSA-N 0 0 310.740 4.967 50 5 DJBARN CC(C)=CCC[C@H](C)CCOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000005368212 181235226 /nfs/dbraw/zinc/23/52/26/181235226.db2.gz WHOLCVSZXDEGFH-AWEZNQCLSA-N 0 0 305.374 4.524 50 5 DJBARN O=[N+]([O-])c1ccc([C@@H]2O[C@H]3CCCC[C@@H]3c3sccc32)cc1 ZINC000006668264 181367921 /nfs/dbraw/zinc/36/79/21/181367921.db2.gz UHKDUGWDVMZEAD-BPUTZDHNSA-N 0 0 315.394 4.802 50 5 DJBARN Cc1nc2ccccc2c2ccc(NC(=O)c3ccccc3)cc12 ZINC000263624962 203488295 /nfs/dbraw/zinc/48/82/95/203488295.db2.gz VPFWDOCVUWYSJX-UHFFFAOYSA-N 0 0 312.372 4.949 50 5 DJBARN O=[N+]([O-])c1ccc(/C=C/c2ccc(Br)cc2)cc1 ZINC000039193912 183014765 /nfs/dbraw/zinc/01/47/65/183014765.db2.gz DFAOJKUHONBIMN-OWOJBTEDSA-N 0 0 304.143 4.528 50 5 DJBARN CC(C)c1ccc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1 ZINC000000060157 563516090 /nfs/dbraw/zinc/51/60/90/563516090.db2.gz AWRJVULYCNYAQB-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN CC(C)c1ccc(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000000441658 563614565 /nfs/dbraw/zinc/61/45/65/563614565.db2.gz GVSVKKQGGLIRBV-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN CCC(=O)c1ccc(Oc2c(Cl)cccc2[N+](=O)[O-])cc1 ZINC000000471765 563624906 /nfs/dbraw/zinc/62/49/06/563624906.db2.gz DHWVRMYLZCKDOM-UHFFFAOYSA-N 0 0 305.717 4.633 50 5 DJBARN Cc1ccc(C(=O)O[C@@H]2C[C@@H](C)CC[C@H]2C(C)C)cc1[N+](=O)[O-] ZINC000102968484 563664183 /nfs/dbraw/zinc/66/41/83/563664183.db2.gz XINZBBUNEQVDIC-YLQAJVPDSA-N 0 0 319.401 4.521 50 5 biogenic DJBARN O=[N+]([O-])c1cccc(Nc2nc(-c3ccc(F)cc3)cs2)c1 ZINC000000612646 563698641 /nfs/dbraw/zinc/69/86/41/563698641.db2.gz BQFJSQKOQMGJBB-UHFFFAOYSA-N 0 0 315.329 4.601 50 5 DJBARN Cc1cc(Sc2ccc([N+](=O)[O-])c([O-])c2)c(C)cc1Cl ZINC000035571906 563872458 /nfs/dbraw/zinc/87/24/58/563872458.db2.gz VQEJZVVCRUWZJK-UHFFFAOYSA-N 0 0 309.774 4.722 50 5 DJBARN CC(C)(C)c1cc(Br)c([N+](=O)[O-])c(C(C)(C)C)c1 ZINC000002024033 563889269 /nfs/dbraw/zinc/88/92/69/563889269.db2.gz JUMLDJGFZANSIL-UHFFFAOYSA-N 0 0 314.223 4.952 50 5 DJBARN CC(C)c1ccc(NC(=S)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000003255750 563943390 /nfs/dbraw/zinc/94/33/90/563943390.db2.gz OKPKNCVAFRCSQD-UHFFFAOYSA-N 0 0 315.398 4.527 50 5 DJBARN O=[N+]([O-])c1ccccc1C=C(Nc1ccccc1)c1ccccn1 ZINC000104224812 563962068 /nfs/dbraw/zinc/96/20/68/563962068.db2.gz VMXBIOYAXIEMMV-NBVRZTHBSA-N 0 0 317.348 4.600 50 5 DJBARN Cc1[nH]c2ccccc2c1[C@@H](C[N+](=O)[O-])c1ccccc1Cl ZINC000000351661 180764166 /nfs/dbraw/zinc/76/41/66/180764166.db2.gz LMDVLFAILQUHES-AWEZNQCLSA-N 0 0 314.772 4.538 50 5 DJBARN O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(C2CCCCC2)cc1 ZINC000004473865 181111630 /nfs/dbraw/zinc/11/16/30/181111630.db2.gz VCFYRBFFLHOIRZ-UHFFFAOYSA-N 0 0 324.380 4.895 50 5 DJBARN O=C(CCC1CCCC1)Nc1cccc2c1cccc2[N+](=O)[O-] ZINC000004573199 181126158 /nfs/dbraw/zinc/12/61/58/181126158.db2.gz NBEXXTLJYOXBEB-UHFFFAOYSA-N 0 0 312.369 4.657 50 5 DJBARN Cc1cc([N+](=O)[O-])ccc1NC(=O)Nc1cccc2ccccc21 ZINC000004827164 181158308 /nfs/dbraw/zinc/15/83/08/181158308.db2.gz RWOFUBDZTZWYJK-UHFFFAOYSA-N 0 0 321.336 4.700 50 5 DJBARN Cc1cc([N+](=O)[O-])cc2nc(-c3ccc(C)c(Cl)c3)oc21 ZINC000073639471 191335723 /nfs/dbraw/zinc/33/57/23/191335723.db2.gz LVPPBLYZHVBJLB-UHFFFAOYSA-N 0 0 302.717 4.673 50 5 DJBARN CCc1ccc(/C=C/c2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000005859212 181290488 /nfs/dbraw/zinc/29/04/88/181290488.db2.gz BMCHCQQQFHRWEW-JXMROGBWSA-N 0 0 310.378 4.937 50 5 DJBARN Cc1ccc(C)c(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)c1 ZINC000006085185 181311624 /nfs/dbraw/zinc/31/16/24/181311624.db2.gz BMLWNDVPEIEZAJ-CMDGGOBGSA-N 0 0 304.349 4.930 50 5 DJBARN Cc1cc(SCc2cccc([N+](=O)[O-])c2)nc2ccccc12 ZINC000006330648 181330629 /nfs/dbraw/zinc/33/06/29/181330629.db2.gz SGAJQKSYHVPCGR-UHFFFAOYSA-N 0 0 310.378 4.744 50 5 DJBARN O=[N+]([O-])/C=C/c1ccc(-c2cc(C(F)(F)F)ccc2Cl)o1 ZINC000006321000 331495639 /nfs/dbraw/zinc/49/56/39/331495639.db2.gz PZFFSSKHBKFPIS-AATRIKPKSA-N 0 0 317.650 4.866 50 5 DJBARN O=[N+]([O-])C1=Cc2c(ccc3ccccc32)O[C@H]1c1ccccc1 ZINC000000069018 563212828 /nfs/dbraw/zinc/21/28/28/563212828.db2.gz KPNPVSPJQCZCMX-IBGZPJMESA-N 0 0 303.317 4.591 50 5 DJBARN CCOC(=O)CCCC(=O)c1cc2ccccc2c2ccccc12 ZINC000002378953 563303041 /nfs/dbraw/zinc/30/30/41/563303041.db2.gz QSMCWNVREMBRCR-UHFFFAOYSA-N 0 0 320.388 4.909 50 5 DJBARN CC(C)(C)c1ccc(-c2nc(-c3ccc([N+](=O)[O-])cc3)no2)cc1 ZINC000000080620 563524618 /nfs/dbraw/zinc/52/46/18/563524618.db2.gz IWFAKLXIKLMQRO-UHFFFAOYSA-N 0 0 323.352 4.609 50 5 DJBARN O=[N+]([O-])c1ccc(Oc2ccc(C3SCCS3)cc2)cc1 ZINC000000091889 563527558 /nfs/dbraw/zinc/52/75/58/563527558.db2.gz RPOSEMFSECFWJG-UHFFFAOYSA-N 0 0 319.407 4.866 50 5 DJBARN CC(C)(C)c1ccc(Oc2ccc([N+](=O)[O-])cn2)c(Cl)c1 ZINC000000093027 563527702 /nfs/dbraw/zinc/52/77/02/563527702.db2.gz TWLYTSXLARHTNJ-UHFFFAOYSA-N 0 0 306.749 4.733 50 5 DJBARN O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)c2c(ccc3ccccc32)N1 ZINC000000124174 563571599 /nfs/dbraw/zinc/57/15/99/563571599.db2.gz NKUAMUQBUJASFQ-INIZCTEOSA-N 0 0 318.332 4.872 50 5 DJBARN Cc1ccc(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)cc1[N+](=O)[O-] ZINC000000235983 563580441 /nfs/dbraw/zinc/58/04/41/563580441.db2.gz XINZBBUNEQVDIC-SRCQZFHVSA-N 0 0 319.401 4.521 50 5 biogenic DJBARN O=c1c2cccc3cccc(c4nc5ccc6ccccc6c5n41)c32 ZINC000000247799 563581844 /nfs/dbraw/zinc/58/18/44/563581844.db2.gz ZRTZMFJQIHFRTO-UHFFFAOYSA-N 0 0 320.351 4.745 50 5 DJBARN O=[N+]([O-])c1ccc(Cl)cc1CNc1ccc(F)c(Cl)c1 ZINC000000280057 563584622 /nfs/dbraw/zinc/58/46/22/563584622.db2.gz MIWOYDUIPVQVRX-UHFFFAOYSA-N 0 0 315.131 4.653 50 5 DJBARN CC[C@@H](C)c1ccccc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000000568940 563670910 /nfs/dbraw/zinc/67/09/10/563670910.db2.gz IDAKEWWEPONDJY-GCZGRYASSA-N 0 0 324.380 4.760 50 5 DJBARN O=[N+]([O-])c1ccc(-n2c3ccccc3c3ccccc32)c(F)c1 ZINC000216702722 563710842 /nfs/dbraw/zinc/71/08/42/563710842.db2.gz RTMZRJHUPJNLPD-UHFFFAOYSA-N 0 0 306.296 4.831 50 5 DJBARN O=[N+]([O-])c1ccc2sc(-c3nnc(-c4ccccc4)o3)cc2c1 ZINC000001392868 563816141 /nfs/dbraw/zinc/81/61/41/563816141.db2.gz WLECJMXZRVZJAZ-UHFFFAOYSA-N 0 0 323.333 4.527 50 5 DJBARN O=[N+]([O-])c1ccc2c(c1)c1ccccc1n2Cc1ccccc1 ZINC000002054115 563896292 /nfs/dbraw/zinc/89/62/92/563896292.db2.gz HNSVKQSMLXCFFX-UHFFFAOYSA-N 0 0 302.333 4.751 50 5 DJBARN Cc1ccc([C@H](C)[NH2+]C2(c3ccccc3)CCC2)cc1[N+](=O)[O-] ZINC000170592239 563906656 /nfs/dbraw/zinc/90/66/56/563906656.db2.gz FPGGNJBQUYJNIC-HNNXBMFYSA-N 0 0 310.397 4.633 50 5 DJBARN Cc1cc([N+](=O)[O-])cc2nc(C34CC5CC(CC(C5)C3)C4)oc21 ZINC000226302221 563940411 /nfs/dbraw/zinc/94/04/11/563940411.db2.gz CRECVQRYFSDDHS-UHFFFAOYSA-N 0 0 312.369 4.512 50 5 DJBARN CCCCc1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000002833539 563940966 /nfs/dbraw/zinc/94/09/66/563940966.db2.gz MXCXXJVHUHCIRV-SDNWHVSQSA-N 0 0 324.380 4.589 50 5 DJBARN Cc1ccc(-c2csc(Cc3ccccc3)n2)cc1[N+](=O)[O-] ZINC000008042396 563946432 /nfs/dbraw/zinc/94/64/32/563946432.db2.gz FCYBAKGYTWLYJR-UHFFFAOYSA-N 0 0 310.378 4.618 50 5 DJBARN O=[N+]([O-])c1cc(NCc2c(Cl)cccc2Cl)ccc1F ZINC000008394678 563948375 /nfs/dbraw/zinc/94/83/75/563948375.db2.gz OGAHVWRXYRQDBH-UHFFFAOYSA-N 0 0 315.131 4.653 50 5 DJBARN [O-][N+](Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1 ZINC000003080687 568416789 /nfs/dbraw/zinc/41/67/89/568416789.db2.gz KIAARAUZZLGXFK-UHFFFAOYSA-N 0 0 303.405 4.902 50 5 DJBARN Cc1cc(Sc2ccc([N+](=O)[O-])cn2)c(Cl)cc1Cl ZINC000000091599 180689672 /nfs/dbraw/zinc/68/96/72/180689672.db2.gz IWDIMNJGSKCLRN-UHFFFAOYSA-N 0 0 315.181 4.756 50 5 DJBARN Cc1ccc(C(=O)c2cc([N+](=O)[O-])c(Cl)cc2Cl)c(C)c1 ZINC000000315409 180757544 /nfs/dbraw/zinc/75/75/44/180757544.db2.gz HCDQRNQQBCZUOC-UHFFFAOYSA-N 0 0 324.163 4.749 50 5 DJBARN O=[N+]([O-])c1ccc(Sc2ccc(Br)cc2)cc1 ZINC000001400354 180861415 /nfs/dbraw/zinc/86/14/15/180861415.db2.gz XWPBPDJTKDECOY-UHFFFAOYSA-N 0 0 310.172 4.509 50 5 DJBARN O=[N+]([O-])c1cc2c3ccccc3c([N+](=O)[O-])cc2c2ccccc21 ZINC000001599924 180877829 /nfs/dbraw/zinc/87/78/29/180877829.db2.gz CNXNBAOTRNURPQ-UHFFFAOYSA-N 0 0 318.288 4.963 50 5 DJBARN O=C(CCSc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000002520631 180931314 /nfs/dbraw/zinc/93/13/14/180931314.db2.gz ANIBLMKVEXUSEC-UHFFFAOYSA-N 0 0 321.785 4.613 50 5 DJBARN CCC(=O)c1ccc(Oc2ccc(Cl)cc2[N+](=O)[O-])cc1 ZINC000002622561 180940166 /nfs/dbraw/zinc/94/01/66/180940166.db2.gz SUGOGLFUBJOZFU-UHFFFAOYSA-N 0 0 305.717 4.633 50 5 DJBARN O=C(c1ccccc1)c1cc2ccccc2n2c3ccccc3nc12 ZINC000003194610 180990329 /nfs/dbraw/zinc/99/03/29/180990329.db2.gz DOZCZJSTNZXHOO-UHFFFAOYSA-N 0 0 322.367 4.872 50 5 DJBARN O=c1cc(CSc2ccccn2)c2c(ccc3ccccc32)o1 ZINC000004835317 181160049 /nfs/dbraw/zinc/16/00/49/181160049.db2.gz KCGFIOHDOOGIPD-UHFFFAOYSA-N 0 0 319.385 4.634 50 5 DJBARN Cc1nc(C)c(Cl)c(Oc2ccc([N+](=O)[O-])cc2)c1Cl ZINC000005677661 181270728 /nfs/dbraw/zinc/27/07/28/181270728.db2.gz MMVPYDXMMLGXRY-UHFFFAOYSA-N 0 0 313.140 4.706 50 5 DJBARN Cc1ccc(/C=C\c2ccccc2Br)c([N+](=O)[O-])c1 ZINC000006076510 181310568 /nfs/dbraw/zinc/31/05/68/181310568.db2.gz CXRDFLIUNBPIKV-HJWRWDBZSA-N 0 0 318.170 4.836 50 5 DJBARN Cc1cc2nc(/C=C/c3ccc([N+](=O)[O-])cc3)sc2cc1C ZINC000006203386 181319304 /nfs/dbraw/zinc/31/93/04/181319304.db2.gz DSAORYJKUSCUJD-VMPITWQZSA-N 0 0 310.378 4.992 50 5 DJBARN Nc1nc2c3cc4c(nc3sc2c2ccccc12)CCCCC4 ZINC000019832374 182154728 /nfs/dbraw/zinc/15/47/28/182154728.db2.gz VMXNLXVSRODPEV-UHFFFAOYSA-N 0 0 319.433 4.849 50 5 DJBARN COc1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1 ZINC000000057692 563212001 /nfs/dbraw/zinc/21/20/01/563212001.db2.gz VWTRBKIMTDCGDL-UHFFFAOYSA-N 0 0 302.329 4.622 50 5 DJBARN O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12 ZINC000000342913 563242809 /nfs/dbraw/zinc/24/28/09/563242809.db2.gz NIDFGXDXQKPZMA-UHFFFAOYSA-N 0 0 320.351 4.745 50 5 DJBARN Cc1ccc(COc2ccc3c(c2)oc(=O)c2ccccc32)cc1 ZINC000000403714 563251391 /nfs/dbraw/zinc/25/13/91/563251391.db2.gz ZSIOQCHTPDFSDU-UHFFFAOYSA-N 0 0 316.356 4.834 50 5 DJBARN O=[N+]([O-])/C=C/c1ccccc1OCc1ccc(Cl)c(Cl)c1 ZINC000000473557 563261228 /nfs/dbraw/zinc/26/12/28/563261228.db2.gz CFNNMVRTSCIHLM-BQYQJAHWSA-N 0 0 324.163 4.820 50 5 DJBARN CC(C)(C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000002534680 563351639 /nfs/dbraw/zinc/35/16/39/563351639.db2.gz LRLNODDMFNYJHO-KPKJPENVSA-N 0 0 324.380 4.544 50 5 DJBARN CCC1(CC)O[C@H](c2ccc([N+](=O)[O-])cc2)Nc2ccccc21 ZINC000000059325 563516181 /nfs/dbraw/zinc/51/61/81/563516181.db2.gz NXAXIDSMCSDWGB-QGZVFWFLSA-N 0 0 312.369 4.751 50 5 DJBARN O=[N+]([O-])c1cc(Cl)ccc1Sc1cccc2cccnc21 ZINC000000124913 563571708 /nfs/dbraw/zinc/57/17/08/563571708.db2.gz YXIKLDOXMDNGOX-UHFFFAOYSA-N 0 0 316.769 4.948 50 5 DJBARN O=C(CCC1CCCCC1)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000000311324 563587798 /nfs/dbraw/zinc/58/77/98/563587798.db2.gz FOZJVWWVUUOCCQ-UHFFFAOYSA-N 0 0 310.781 4.547 50 5 DJBARN O=C(Nc1ccccc1-c1ccccc1)c1cccc([N+](=O)[O-])c1 ZINC000000333712 563588853 /nfs/dbraw/zinc/58/88/53/563588853.db2.gz SEFPCEGWCQTALI-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 DJBARN COc1oc2ccc3ccccc3c2c(=O)c1Cc1ccccc1 ZINC000001022338 563787508 /nfs/dbraw/zinc/78/75/08/563787508.db2.gz YWUUFZHTAROMOM-UHFFFAOYSA-N 0 0 316.356 4.546 50 5 DJBARN Cc1ccsc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000028334409 563939311 /nfs/dbraw/zinc/93/93/11/563939311.db2.gz CUCMTLKZFVXLIB-UHFFFAOYSA-N 0 0 302.380 4.755 50 5 DJBARN COc1ccc2c3cc4c(cc3oc(=O)c2c1)occ4C(C)(C)C ZINC000000489541 190614525 /nfs/dbraw/zinc/61/45/25/190614525.db2.gz HKIRCHNAYLONKU-UHFFFAOYSA-N 0 0 322.360 4.999 50 5 aggregator,biogenic DJBARN CCCSc1nnc2c3ccccc3c3ccccc3c2n1 ZINC000002117913 180910810 /nfs/dbraw/zinc/91/08/10/180910810.db2.gz GBBIKIRFFZDIBQ-UHFFFAOYSA-N 0 0 305.406 4.833 50 5 DJBARN Cc1cc(OC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc(C(C)C)c1 ZINC000003331876 181006525 /nfs/dbraw/zinc/00/65/25/181006525.db2.gz SDXZGZYMCUIBEY-UHFFFAOYSA-N 0 0 313.353 4.554 50 5 DJBARN O=C(Nc1ccc([N+](=O)[O-])cc1Cl)SCc1ccccc1 ZINC000004799070 181153404 /nfs/dbraw/zinc/15/34/04/181153404.db2.gz AJYBJZOWIKIQIF-UHFFFAOYSA-N 0 0 322.773 4.714 50 5 DJBARN CC1(C)Nc2c(cccc2[N+](=O)[O-])-c2c1ssc2=S ZINC000004869657 181166471 /nfs/dbraw/zinc/16/64/71/181166471.db2.gz SUWUSKJMXWTRPN-UHFFFAOYSA-N 0 0 310.425 4.775 50 5 DJBARN Cc1cc([N+](=O)[O-])ccc1NCc1cccc(C(F)(F)F)c1 ZINC000005336894 181230996 /nfs/dbraw/zinc/23/09/96/181230996.db2.gz UKYOXMRZSVESMC-UHFFFAOYSA-N 0 0 310.275 4.534 50 5 DJBARN O=[N+]([O-])c1cccnc1Oc1ccc2oc3ccccc3c2c1 ZINC000006610160 181360796 /nfs/dbraw/zinc/36/07/96/181360796.db2.gz QNLBZQPXMOZVNS-UHFFFAOYSA-N 0 0 306.277 4.682 50 5 DJBARN O=[N+]([O-])c1cccc(/C=C/c2nc3cc(Cl)ccc3o2)c1 ZINC000006647245 181364645 /nfs/dbraw/zinc/36/46/45/181364645.db2.gz PGRJHOBCZITYQK-QPJJXVBHSA-N 0 0 300.701 4.560 50 5 DJBARN O=[N+]([O-])c1ccc(Cn2c3ccccc3c3ccccc32)cc1 ZINC000028294427 182519075 /nfs/dbraw/zinc/51/90/75/182519075.db2.gz TVKLTWFBGKNFOM-UHFFFAOYSA-N 0 0 302.333 4.751 50 5 DJBARN Cc1cccn2c1nc(-c1ccc(Cl)c(Cl)c1)c2[N+](=O)[O-] ZINC000071405337 257217330 /nfs/dbraw/zinc/21/73/30/257217330.db2.gz VSPRSSQFCWKNKN-UHFFFAOYSA-N 0 0 322.151 4.525 50 5 DJBARN O=[N+]([O-])c1ccc2c(c1)Oc1ccc(Br)cc1C=C2 ZINC000004686850 257267610 /nfs/dbraw/zinc/26/76/10/257267610.db2.gz KPSCPMUNDGOUSZ-UHFFFAOYSA-N 0 0 318.126 4.633 50 5 DJBARN O=c1oc2ccc3ccccc3c2cc1-c1ccc([N+](=O)[O-])cc1 ZINC000000070511 563212909 /nfs/dbraw/zinc/21/29/09/563212909.db2.gz PBOFUIDFGWMJHV-UHFFFAOYSA-N 0 0 317.300 4.521 50 5 DJBARN CN(C)c1ccc2cc(Br)c3ccccc3c2c1 ZINC000000173355 563227868 /nfs/dbraw/zinc/22/78/68/563227868.db2.gz XIOHMFNUZMKMKQ-UHFFFAOYSA-N 0 0 300.199 4.822 50 5 DJBARN O=c1oc2cc(OCc3cccc(F)c3)ccc2c2ccccc12 ZINC000000858558 563272558 /nfs/dbraw/zinc/27/25/58/563272558.db2.gz VYFXGHOXNACFHC-UHFFFAOYSA-N 0 0 320.319 4.664 50 5 DJBARN COc1ccc(-c2cc3c(ccc4ccccc43)oc2=O)cc1 ZINC000000034975 563498801 /nfs/dbraw/zinc/49/88/01/563498801.db2.gz UZBQTJXZAFYABW-UHFFFAOYSA-N 0 0 302.329 4.622 50 5 biogenic DJBARN Cc1c(CNc2ccccc2NC(C)(C)C)cccc1[N+](=O)[O-] ZINC000097117393 563506716 /nfs/dbraw/zinc/50/67/16/563506716.db2.gz GCIKMJXMXYRGEW-UHFFFAOYSA-N 0 0 313.401 4.726 50 5 DJBARN CC(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000000060158 563516001 /nfs/dbraw/zinc/51/60/01/563516001.db2.gz RPWJVOUIDNHTMM-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN Cc1cccc(C(C)C)c1NC(=O)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000033311088 563519891 /nfs/dbraw/zinc/51/98/91/563519891.db2.gz YYOXNUVQMKMJHI-XFXZXTDPSA-N 0 0 324.380 4.679 50 5 DJBARN CC(C)(C)c1ccc(-c2nnc(-c3ccccc3[N+](=O)[O-])o2)cc1 ZINC000000092291 563527660 /nfs/dbraw/zinc/52/76/60/563527660.db2.gz ZLZKSHYLYILBDC-UHFFFAOYSA-N 0 0 323.352 4.609 50 5 DJBARN Cc1ccc(-n2cc3[nH]c4c(ccc5ccccc54)cc-3c2=O)cc1 ZINC000096026294 563531752 /nfs/dbraw/zinc/53/17/52/563531752.db2.gz HTCKHUSTZCFJBC-UHFFFAOYSA-N 0 0 324.383 4.857 50 5 DJBARN Cc1cc(C(=O)O[C@@H]2C[C@H](C)CC[C@H]2C(C)C)ccc1[N+](=O)[O-] ZINC000000236540 563580618 /nfs/dbraw/zinc/58/06/18/563580618.db2.gz TZATZPXKMDWUIP-ISTRZQFTSA-N 0 0 319.401 4.521 50 5 biogenic DJBARN Cc1cccc(Nc2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c1 ZINC000000351339 563590282 /nfs/dbraw/zinc/59/02/82/563590282.db2.gz UHNKITHQUBXBJC-UHFFFAOYSA-N 0 0 311.366 4.770 50 5 DJBARN CC(C)c1ccc(NC(=O)c2cc(Cl)ccc2[N+](=O)[O-])cc1 ZINC000000375683 563591234 /nfs/dbraw/zinc/59/12/34/563591234.db2.gz IKOHLBQVPZTPPS-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN CC[C@@H](C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000000437735 563613949 /nfs/dbraw/zinc/61/39/49/563613949.db2.gz WABNICOZYSFFKR-GFCCVEGCSA-N 0 0 312.369 4.669 50 5 DJBARN Nc1cc(Oc2ccc3oc4c(c3c2)CCCC4)cc([N+](=O)[O-])c1 ZINC000000322701 563683310 /nfs/dbraw/zinc/68/33/10/563683310.db2.gz ROFBPGCHTYZWNR-UHFFFAOYSA-N 0 0 324.336 4.594 50 5 DJBARN O=[N+]([O-])c1ccc2[nH]c3c(ccnc3-c3ccc(Cl)cc3)c2c1 ZINC000096316103 563936387 /nfs/dbraw/zinc/93/63/87/563936387.db2.gz GXTCXJIKKPHFLD-UHFFFAOYSA-N 0 0 323.739 4.945 50 5 DJBARN CCN(CC)c1ccc2cc(-c3ccc([N+](=O)[O-])cc3)oc2c1 ZINC000008023314 563946245 /nfs/dbraw/zinc/94/62/45/563946245.db2.gz JFCKZOCOHSPKDX-UHFFFAOYSA-N 0 0 310.353 4.854 50 5 DJBARN O=[N+]([O-])c1cccnc1Oc1ccc(Oc2ccccc2)cc1 ZINC000008747216 563950410 /nfs/dbraw/zinc/95/04/10/563950410.db2.gz FYWQJYKNZKPPGG-UHFFFAOYSA-N 0 0 308.293 4.574 50 5 DJBARN Cc1ccc2c(c1)/C(=C/c1ccc([N+](=O)[O-])cc1)c1cccnc1-2 ZINC000000071143 180683744 /nfs/dbraw/zinc/68/37/44/180683744.db2.gz KZPCURLZGJIFOD-XDHOZWIPSA-N 0 0 314.344 4.868 50 5 DJBARN O=[N+]([O-])C1=Cc2ccccc2O[C@H]1c1ccc(Cl)cc1Cl ZINC000000100962 180692480 /nfs/dbraw/zinc/69/24/80/180692480.db2.gz LELZIUWMWZLACW-HNNXBMFYSA-N 0 0 322.147 4.745 50 5 DJBARN Cc1cccc(C(C)C)c1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000000371127 180769511 /nfs/dbraw/zinc/76/95/11/180769511.db2.gz PIBGPEHELKRWEB-UHFFFAOYSA-N 0 0 312.369 4.587 50 5 DJBARN O=[N+]([O-])c1cc(F)ccc1Oc1ccc(Cl)c2cccnc12 ZINC000001397416 180860608 /nfs/dbraw/zinc/86/06/08/180860608.db2.gz OLTOOGBUCYDVNN-UHFFFAOYSA-N 0 0 318.691 4.728 50 5 DJBARN Cc1cccc(SC(=O)Nc2cc([N+](=O)[O-])ccc2C)c1 ZINC000001753424 180894108 /nfs/dbraw/zinc/89/41/08/180894108.db2.gz IIGNBWRCTFLFQG-UHFFFAOYSA-N 0 0 302.355 4.536 50 5 DJBARN CCCCn1c2ccc(OC)cc2c2nc3ccccc3nc21 ZINC000002380192 180921451 /nfs/dbraw/zinc/92/14/51/180921451.db2.gz KYIUPLCUZZRRSJ-UHFFFAOYSA-N 0 0 305.381 4.546 50 5 DJBARN Cc1cc(C(=O)O[C@@H]2C[C@H](C)CC[C@@H]2C(C)C)ccc1[N+](=O)[O-] ZINC000003897379 181054380 /nfs/dbraw/zinc/05/43/80/181054380.db2.gz TZATZPXKMDWUIP-SRCQZFHVSA-N 0 0 319.401 4.521 50 5 biogenic DJBARN O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(-c2ccccc2)cc1 ZINC000004011694 181062307 /nfs/dbraw/zinc/06/23/07/181062307.db2.gz QBEBWWGCXLUHPF-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 DJBARN O=c1oc2c(ccc3ccccc32)c2c1S[C@@H](C(F)(F)F)C2 ZINC000004171568 181081578 /nfs/dbraw/zinc/08/15/78/181081578.db2.gz AYRAGWDXYIKBJF-GFCCVEGCSA-N 0 0 322.307 4.525 50 5 DJBARN Cc1ccc(NC(=O)Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1 ZINC000004799803 181153287 /nfs/dbraw/zinc/15/32/87/181153287.db2.gz WBAPRBSWJRYUMB-UHFFFAOYSA-N 0 0 322.773 4.881 50 5 DJBARN Cc1ccc(NC(=O)Oc2ccc3ccccc3c2)c([N+](=O)[O-])c1 ZINC000004795954 181153507 /nfs/dbraw/zinc/15/35/07/181153507.db2.gz MHIRCOSOWFDWQU-UHFFFAOYSA-N 0 0 322.320 4.667 50 5 DJBARN CC(C)(C)c1ccc(-c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1 ZINC000004870388 181167193 /nfs/dbraw/zinc/16/71/93/181167193.db2.gz KFPJFKXXOCHNKE-UHFFFAOYSA-N 0 0 323.352 4.609 50 5 DJBARN Cc1ccc(Nc2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004981819 181183851 /nfs/dbraw/zinc/18/38/51/181183851.db2.gz JOFKCQAKFYUKOL-UHFFFAOYSA-N 0 0 323.308 4.708 50 5 DJBARN CC[C@H](C)c1ccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000006121041 181313996 /nfs/dbraw/zinc/31/39/96/181313996.db2.gz UGCNQRUXGRLECQ-BLXFFLACSA-N 0 0 324.380 4.760 50 5 DJBARN Cc1ccsc1/C=C/c1nc2ccc([N+](=O)[O-])cc2s1 ZINC000006507878 181347125 /nfs/dbraw/zinc/34/71/25/181347125.db2.gz MOIHZWITNNZXRP-SNAWJCMRSA-N 0 0 302.380 4.745 50 5 DJBARN Cc1nn2c3cc(Cl)c(Cl)cc3nc2c2ccccc12 ZINC000006664093 181367589 /nfs/dbraw/zinc/36/75/89/181367589.db2.gz LYEQIRAUAFCYPH-UHFFFAOYSA-N 0 0 302.164 4.651 50 5 DJBARN Cc1ccc2c(c1)nc1c3ccc(Cl)c4cccc(c(=O)n21)c34 ZINC000019891208 182160703 /nfs/dbraw/zinc/16/07/03/182160703.db2.gz ZQISTTDBSYJHEZ-UHFFFAOYSA-N 0 0 318.763 4.554 50 5 DJBARN O=C(Nc1cccc([N+](=O)[O-])c1)c1ccccc1-c1ccccc1 ZINC000000471305 256513110 /nfs/dbraw/zinc/51/31/10/256513110.db2.gz RVVPZYUSQCXYLW-UHFFFAOYSA-N 0 0 318.332 4.514 50 5 DJBARN O=[N+]([O-])/C=C/c1ccccc1OCc1ccc(Cl)cc1Cl ZINC000000258730 563234231 /nfs/dbraw/zinc/23/42/31/563234231.db2.gz GWBKXMFYIKOTPF-BQYQJAHWSA-N 0 0 324.163 4.820 50 5 DJBARN O=[N+]([O-])/C=C/c1c(OCc2ccccc2F)ccc2ccccc21 ZINC000000474849 563261665 /nfs/dbraw/zinc/26/16/65/563261665.db2.gz DXZSAQUHLYEPFV-VAWYXSNFSA-N 0 0 323.323 4.805 50 5 DJBARN Cc1[nH]c2ccccc2c1[C@H](C[N+](=O)[O-])c1ccccc1Cl ZINC000000351667 563589513 /nfs/dbraw/zinc/58/95/13/563589513.db2.gz LMDVLFAILQUHES-CQSZACIVSA-N 0 0 314.772 4.538 50 5 DJBARN CCCC1CCC(c2nc(-c3ccc([N+](=O)[O-])cc3)no2)CC1 ZINC000000430473 563613904 /nfs/dbraw/zinc/61/39/04/563613904.db2.gz XTKRROQPNXRIDC-UHFFFAOYSA-N 0 0 315.373 4.719 50 5 DJBARN O=[N+]([O-])c1cccc(CSc2ncc(Cl)cc2Cl)c1 ZINC000013020843 563876731 /nfs/dbraw/zinc/87/67/31/563876731.db2.gz LDSZZCABVRDBMR-UHFFFAOYSA-N 0 0 315.181 4.589 50 5 DJBARN Cc1c2oc3c(c2cc2c4ccccc4c(=O)oc12)CCCC3 ZINC000000407798 563886693 /nfs/dbraw/zinc/88/66/93/563886693.db2.gz AQNBALPSVLDDRH-UHFFFAOYSA-N 0 0 304.345 4.880 50 5 biogenic DJBARN CC(C)c1c2cnn(C(C)C)c2nc2c3ccc(O)cc3oc21 ZINC000096116327 563935474 /nfs/dbraw/zinc/93/54/74/563935474.db2.gz ZCELWBXWCVQHMA-UHFFFAOYSA-N 0 0 309.369 4.741 50 5 biogenic DJBARN CC(C)=CCC/C(C)=C/COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003132332 563942297 /nfs/dbraw/zinc/94/22/97/563942297.db2.gz VYFJYPUZAPUBDN-UKTHLTGXSA-N 0 0 320.345 4.575 50 5 DJBARN CC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1Br ZINC000002187269 568421007 /nfs/dbraw/zinc/42/10/07/568421007.db2.gz LNHIQANHUZKWHC-UHFFFAOYSA-N 0 0 314.223 4.952 50 5 DJBARN O=[N+]([O-])C1=Cc2cc(Cl)ccc2O[C@@H]1c1ccc(Cl)cc1 ZINC000000103565 180694124 /nfs/dbraw/zinc/69/41/24/180694124.db2.gz KNEPJGVCBNCPAY-OAHLLOKOSA-N 0 0 322.147 4.745 50 5 DJBARN COc1ccc2c3cc4c(cc3oc(=O)c2c1)oc1c4CCCC1 ZINC000000488446 180805836 /nfs/dbraw/zinc/80/58/36/180805836.db2.gz PMPBOKUBDLDVPA-UHFFFAOYSA-N 0 0 320.344 4.580 50 5 biogenic DJBARN O=c1oc2ccc3ccccc3c2cc1-c1nc(C2CC2)cs1 ZINC000000533445 180816024 /nfs/dbraw/zinc/81/60/24/180816024.db2.gz HPWRUKFPKNDJCH-UHFFFAOYSA-N 0 0 319.385 4.947 50 5 DJBARN CC(C)c1ccccc1NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000994003 180839321 /nfs/dbraw/zinc/83/93/21/180839321.db2.gz DHYRUYOLPQKWJW-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN O=C(CCC1OCCCO1)c1c2ccccc2cc2ccccc21 ZINC000002581290 180936828 /nfs/dbraw/zinc/93/68/28/180936828.db2.gz ZVZNVQRYUYDQKR-UHFFFAOYSA-N 0 0 320.388 4.719 50 5 DJBARN CCCCC1CCC(C(=O)Nc2cccc([N+](=O)[O-])c2)CC1 ZINC000002866552 180965180 /nfs/dbraw/zinc/96/51/80/180965180.db2.gz GQCIPORARVGFNG-UHFFFAOYSA-N 0 0 304.390 4.530 50 5 DJBARN O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1N1CCCCCC1 ZINC000004276712 181091468 /nfs/dbraw/zinc/09/14/68/181091468.db2.gz LJEAGBNLQNOMQL-UHFFFAOYSA-N 0 0 322.714 4.647 50 5 DJBARN Cc1c2cc(C)c(C)cc2oc1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000004318676 181097345 /nfs/dbraw/zinc/09/73/45/181097345.db2.gz IYDBMKYTCJJHDW-UHFFFAOYSA-N 0 0 324.336 4.519 50 5 DJBARN Cc1cccc(SC(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000004799068 181153046 /nfs/dbraw/zinc/15/30/46/181153046.db2.gz MVZGHUWIKBCIBP-UHFFFAOYSA-N 0 0 322.773 4.881 50 5 DJBARN CC(C)(C)c1ccc(-c2noc(-c3ccc([N+](=O)[O-])cc3)n2)cc1 ZINC000004821367 181156735 /nfs/dbraw/zinc/15/67/35/181156735.db2.gz SYINZUUGFMRLBS-UHFFFAOYSA-N 0 0 323.352 4.609 50 5 DJBARN Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3Nc1cccc([N+](=O)[O-])c1 ZINC000004899915 181170497 /nfs/dbraw/zinc/17/04/97/181170497.db2.gz UWZGJHFWMVKCOJ-SFHVURJKSA-N 0 0 321.380 4.874 50 5 DJBARN COc1cc(N[C@@H](C)c2cc3ccccc3o2)ccc1[N+](=O)[O-] ZINC000076061580 191566161 /nfs/dbraw/zinc/56/61/61/191566161.db2.gz JEJSGVKFMNMUHN-NSHDSACASA-N 0 0 312.325 4.523 50 5 DJBARN O=[N+]([O-])c1ccc(Nc2nc(-c3ccc(F)cc3)cs2)cc1 ZINC000005063311 181198910 /nfs/dbraw/zinc/19/89/10/181198910.db2.gz BORRBENKYHZNGM-UHFFFAOYSA-N 0 0 315.329 4.601 50 5 DJBARN CCCOc1ccc(Cl)c2sc3ccccc3c(=O)c12 ZINC000005180050 181213756 /nfs/dbraw/zinc/21/37/56/181213756.db2.gz RCCDDOSBTFLWLI-UHFFFAOYSA-N 0 0 304.798 4.857 50 5 DJBARN O=[N+]([O-])c1ccc2c(c1)Sc1ccc(C(F)(F)F)cc1N2 ZINC000005277687 181225477 /nfs/dbraw/zinc/22/54/77/181225477.db2.gz LLVCJYBCDMKVPS-UHFFFAOYSA-N 0 0 312.272 4.822 50 5 DJBARN CCCCCn1c2ccc(OC)cc2c2nc3ccccc3nc21 ZINC000005516541 181252279 /nfs/dbraw/zinc/25/22/79/181252279.db2.gz HATOQXZBPZRYEL-UHFFFAOYSA-N 0 0 319.408 4.937 50 5 DJBARN COc1ccc2[nH]c3nc4cc(Cl)c(Cl)cc4nc3c2c1 ZINC000006258899 181323320 /nfs/dbraw/zinc/32/33/20/181323320.db2.gz RVMUJDGFVXAPJN-UHFFFAOYSA-N 0 0 318.163 4.580 50 5 DJBARN COc1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1C ZINC000011296692 181688873 /nfs/dbraw/zinc/68/88/73/181688873.db2.gz MOOKXZDHRMHBPE-RMKNXTFCSA-N 0 0 320.348 4.630 50 5 DJBARN CC(C)(C)c1ccc(NC(=O)/C=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000012656825 181786203 /nfs/dbraw/zinc/78/62/03/181786203.db2.gz PBPYZVGYUDIEHZ-MDWZMJQESA-N 0 0 324.380 4.544 50 5 DJBARN O=c1oc2ccc3ccccc3c2c2c1S[C@@H](C(F)(F)F)C2 ZINC000000306187 563238489 /nfs/dbraw/zinc/23/84/89/563238489.db2.gz BJBGQJXMDPSVAL-GFCCVEGCSA-N 0 0 322.307 4.525 50 5 DJBARN Cc1ccccc1COc1ccc2c(c1)oc(=O)c1ccccc21 ZINC000001164936 563278545 /nfs/dbraw/zinc/27/85/45/563278545.db2.gz KHAUYGFKKUPXSI-UHFFFAOYSA-N 0 0 316.356 4.834 50 5 DJBARN CCOC(=O)CCC(=O)c1cc2ccccc2c2ccccc12 ZINC000002378952 563302775 /nfs/dbraw/zinc/30/27/75/563302775.db2.gz MIVIQXSWKWKKFL-UHFFFAOYSA-N 0 0 306.361 4.519 50 5 DJBARN COc1c(Cc2ccccc2)c(=O)oc2ccc3ccccc3c21 ZINC000006666602 563333411 /nfs/dbraw/zinc/33/34/11/563333411.db2.gz JNXQQSLPNJYYKK-UHFFFAOYSA-N 0 0 316.356 4.546 50 5 DJBARN O=[N+]([O-])c1cccc(-c2ccc(OCc3ccccc3)cc2)c1 ZINC000085476918 563569654 /nfs/dbraw/zinc/56/96/54/563569654.db2.gz BIBBEXOKLUGGBQ-UHFFFAOYSA-N 0 0 305.333 4.841 50 5 DJBARN CC(=O)c1cc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)s1 ZINC000000125362 563571603 /nfs/dbraw/zinc/57/16/03/563571603.db2.gz CXTKLJSFJQGFET-UHFFFAOYSA-N 0 0 313.787 4.664 50 5 DJBARN CC(C)(C)c1ccc(-c2nnc(-c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000000143439 563572915 /nfs/dbraw/zinc/57/29/15/563572915.db2.gz ZGUGKJFIXZWGLG-UHFFFAOYSA-N 0 0 323.352 4.609 50 5 DJBARN O=[N+]([O-])c1ccc(Oc2ccc(Cc3ccccc3)cc2)cc1 ZINC000000317194 563587357 /nfs/dbraw/zinc/58/73/57/563587357.db2.gz AIQXZRCKDOSVPC-UHFFFAOYSA-N 0 0 305.333 4.978 50 5 DJBARN CC[C@H](C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000000442564 563614958 /nfs/dbraw/zinc/61/49/58/563614958.db2.gz CYQOVYKDKPGLST-GMMCIKNFSA-N 0 0 324.380 4.760 50 5 DJBARN CC[C@@H](C)c1ccc(NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)cc1 ZINC000000442561 563615014 /nfs/dbraw/zinc/61/50/14/563615014.db2.gz CYQOVYKDKPGLST-WEKMIXOTSA-N 0 0 324.380 4.760 50 5 DJBARN O=C(CN1CCCCC1)c1ccc2c(ccc3ccccc32)c1 ZINC000001017348 563786715 /nfs/dbraw/zinc/78/67/15/563786715.db2.gz IIHRAWYUSFCROR-UHFFFAOYSA-N 0 0 303.405 4.662 50 5 DJBARN O=[N+]([O-])c1ccc(Oc2ccc(Nc3ccccc3)cc2)nc1 ZINC000012539768 563799863 /nfs/dbraw/zinc/79/98/63/563799863.db2.gz WPXTTWFSUZJGBR-UHFFFAOYSA-N 0 0 307.309 4.526 50 5 DJBARN c1nnc(SCc2nc3ccccc3c3ccccc23)s1 ZINC000012542149 563799902 /nfs/dbraw/zinc/79/99/02/563799902.db2.gz ASFLASZZVKOBTJ-UHFFFAOYSA-N 0 0 309.419 4.532 50 5 DJBARN CCC1(CC)O[C@@H](c2cccc([N+](=O)[O-])c2)Nc2ccccc21 ZINC000001444707 563832156 /nfs/dbraw/zinc/83/21/56/563832156.db2.gz GRHIXZYZISWBCQ-KRWDZBQOSA-N 0 0 312.369 4.751 50 5 DJBARN O=c1c2ccccc2cc2nc(-c3ccccc3)c3ccccc3n21 ZINC000075287008 563863115 /nfs/dbraw/zinc/86/31/15/563863115.db2.gz TXQIOQZWMLVKIP-UHFFFAOYSA-N 0 0 322.367 4.668 50 5 DJBARN O=[N+]([O-])C1=Cc2c(ccc3ccccc32)O[C@@H]1c1ccc(F)cc1 ZINC000000103609 180693979 /nfs/dbraw/zinc/69/39/79/180693979.db2.gz HNSMNIIEUGPLCV-LJQANCHMSA-N 0 0 321.307 4.730 50 5 DJBARN Cc1ccc2cccc(SCc3ccc([N+](=O)[O-])cc3)c2n1 ZINC000000224425 180731642 /nfs/dbraw/zinc/73/16/42/180731642.db2.gz OTLBYOLXMGMBTN-UHFFFAOYSA-N 0 0 310.378 4.744 50 5 DJBARN Cc1nnc(SCc2nc3ccccc3c3ccccc23)s1 ZINC000000282590 180747472 /nfs/dbraw/zinc/74/74/72/180747472.db2.gz HGERAFOTYCLLCY-UHFFFAOYSA-N 0 0 323.446 4.840 50 5 DJBARN Cc1nc(C)c(Cl)c(Oc2cccc([N+](=O)[O-])c2)c1Cl ZINC000002506204 180928351 /nfs/dbraw/zinc/92/83/51/180928351.db2.gz HXMFUFADBHQHCS-UHFFFAOYSA-N 0 0 313.140 4.706 50 5 DJBARN O=c1oc2c(ccc3ccccc32)c2c1S[C@H](C(F)(F)F)C2 ZINC000004171569 181082033 /nfs/dbraw/zinc/08/20/33/181082033.db2.gz AYRAGWDXYIKBJF-LBPRGKRZSA-N 0 0 322.307 4.525 50 5 DJBARN C[C@H](Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1ccccc1 ZINC000004299783 181094481 /nfs/dbraw/zinc/09/44/81/181094481.db2.gz YVWIYJDSQDRMLV-JTQLQIEISA-N 0 0 310.275 4.787 50 5 DJBARN Cc1ccc(Nc2cc(C)nc3c(C)ccc([N+](=O)[O-])c23)cc1 ZINC000005129241 181206987 /nfs/dbraw/zinc/20/69/87/181206987.db2.gz GSMDYTDOYPSMKW-UHFFFAOYSA-N 0 0 307.353 4.812 50 5 DJBARN Cc1ccc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1 ZINC000005394373 181238744 /nfs/dbraw/zinc/23/87/44/181238744.db2.gz FAOGRKPEGRVANM-UHFFFAOYSA-N 0 0 311.366 4.770 50 5 DJBARN O=[N+]([O-])c1ccc(COc2ccccc2-c2ccccc2)cc1 ZINC000006128630 181315229 /nfs/dbraw/zinc/31/52/29/181315229.db2.gz JWFCOZWWBKUPIL-UHFFFAOYSA-N 0 0 305.333 4.841 50 5 DJBARN O=C(c1ccccc1)c1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000006831518 181396397 /nfs/dbraw/zinc/39/63/97/181396397.db2.gz BLIRNDPKTSQEEN-UHFFFAOYSA-N 0 0 318.332 4.569 50 5 DJBARN O=c1c2ccccc2oc2c1cnc1cc(Cl)c(Cl)cc12 ZINC000012880129 181806431 /nfs/dbraw/zinc/80/64/31/181806431.db2.gz JBVYGXMJYDZHKV-UHFFFAOYSA-N 0 0 316.143 4.801 50 5 DJBARN COc1ccc(Oc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1 ZINC000044123671 183395784 /nfs/dbraw/zinc/39/57/84/183395784.db2.gz NJNJOWGRMHFOQS-UHFFFAOYSA-N 0 0 314.124 4.703 50 5 DJBARN Cc1cccc(COc2ccc3c(c2)oc(=O)c2ccccc32)c1 ZINC000000045387 563211713 /nfs/dbraw/zinc/21/17/13/563211713.db2.gz TYZWHFDNXOSEBL-UHFFFAOYSA-N 0 0 316.356 4.834 50 5 DJBARN Cc1cc(Sc2ncccc2[N+](=O)[O-])c(Cl)cc1Cl ZINC000000091594 563527524 /nfs/dbraw/zinc/52/75/24/563527524.db2.gz IWINETDGKQCOOF-UHFFFAOYSA-N 0 0 315.181 4.756 50 5 DJBARN Cc1ccc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cc1 ZINC000000097587 563527776 /nfs/dbraw/zinc/52/77/76/563527776.db2.gz IQGWDLGNLVTOHR-UHFFFAOYSA-N 0 0 316.407 4.805 50 5 DJBARN COc1ccc2c3cc4c(C)c(C)oc4c(C)c3oc(=O)c2c1 ZINC000000095400 563531318 /nfs/dbraw/zinc/53/13/18/563531318.db2.gz INJLYPZZTYCKNM-UHFFFAOYSA-N 0 0 308.333 4.626 50 5 biogenic DJBARN O=[N+]([O-])c1cc(C(F)(F)F)ccc1SCc1cccs1 ZINC000000126311 563571342 /nfs/dbraw/zinc/57/13/42/563571342.db2.gz BKMBYAIILUZQCL-UHFFFAOYSA-N 0 0 319.329 4.967 50 5 DJBARN O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)c2c(ccc3ccccc32)N1 ZINC000000124171 563571495 /nfs/dbraw/zinc/57/14/95/563571495.db2.gz NKUAMUQBUJASFQ-MRXNPFEDSA-N 0 0 318.332 4.872 50 5 DJBARN O=[N+]([O-])c1ccc(-c2ncc(-c3ccc(Cl)cc3)o2)cc1 ZINC000000166743 563574010 /nfs/dbraw/zinc/57/40/10/563574010.db2.gz YOAYBNYCYIZRKV-UHFFFAOYSA-N 0 0 300.701 4.570 50 5 DJBARN CC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000000293261 563584666 /nfs/dbraw/zinc/58/46/66/563584666.db2.gz IMUODPPINVPPNA-UHFFFAOYSA-N 0 0 318.760 4.624 50 5 DJBARN Cc1ccc2c(oc(=O)c3cnc4c5ccccc5oc4c23)c1C ZINC000011865285 563600666 /nfs/dbraw/zinc/60/06/66/563600666.db2.gz SCYSVTNOWKNGEI-UHFFFAOYSA-N 0 0 315.328 4.857 50 5 DJBARN O=[N+]([O-])c1ccc(COc2ccc(Cc3ccccc3)cc2)cc1 ZINC000000471245 563624255 /nfs/dbraw/zinc/62/42/55/563624255.db2.gz XTRFAHXAWUXSDS-UHFFFAOYSA-N 0 0 319.360 4.765 50 5 DJBARN Cc1c2cc([N+](=O)[O-])ccc2oc1C(=O)c1ccc(Cl)cc1 ZINC000001385020 563813708 /nfs/dbraw/zinc/81/37/08/563813708.db2.gz MMPSTLXEMYAKEE-UHFFFAOYSA-N 0 0 315.712 4.534 50 5 DJBARN O=c1c2ccccc2oc2nc(-c3ccc(Cl)cc3)ccc12 ZINC000001395742 563818155 /nfs/dbraw/zinc/81/81/55/563818155.db2.gz RTQPAKCXMFJWQX-UHFFFAOYSA-N 0 0 307.736 4.662 50 5 DJBARN Cc1noc(/C=C/c2sc3ccccc3c2Cl)c1[N+](=O)[O-] ZINC000001405731 563818768 /nfs/dbraw/zinc/81/87/68/563818768.db2.gz RRVSTDGMSYWQNN-VOTSOKGWSA-N 0 0 320.757 4.930 50 5 DJBARN O=[N+]([O-])c1cc(Cl)ccc1NCCc1ccc(Cl)cc1 ZINC000006862049 563897219 /nfs/dbraw/zinc/89/72/19/563897219.db2.gz HFMLIIVSZZTZIY-UHFFFAOYSA-N 0 0 311.168 4.556 50 5 DJBARN O=[N+]([O-])c1cc(OCc2cccc(F)c2)c(Cl)cc1Cl ZINC000169800415 563899274 /nfs/dbraw/zinc/89/92/74/563899274.db2.gz ZXIJIPHPRSBSTA-UHFFFAOYSA-N 0 0 316.115 4.620 50 5 DJBARN O=[N+]([O-])c1cc2oc(-c3ccccc3)cc2c(-n2cccc2)c1 ZINC000012846473 563928963 /nfs/dbraw/zinc/92/89/63/563928963.db2.gz RJMFXNKXVUENBI-UHFFFAOYSA-N 0 0 304.305 4.799 50 5 DJBARN Cc1ccc(-c2csc(Nc3cccc([N+](=O)[O-])c3)n2)cc1 ZINC000067192473 563948586 /nfs/dbraw/zinc/94/85/86/563948586.db2.gz VXDPXFNGYDJUMN-UHFFFAOYSA-N 0 0 311.366 4.770 50 5 DJBARN Ic1cc2ccccc2c2ccccc12 ZINC000001569646 568412241 /nfs/dbraw/zinc/41/22/41/568412241.db2.gz CBFIPOTVFMLMFQ-UHFFFAOYSA-N 0 0 304.130 4.598 50 5 DJBARN O=[N+]([O-])c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)cc1 ZINC000001604377 568418261 /nfs/dbraw/zinc/41/82/61/568418261.db2.gz MHOAYDHUNGLDTB-UHFFFAOYSA-N 0 0 320.304 4.837 50 5 DJBARN