smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(C(=O)Nc2cc(C)c([O-])c(-c3nc4ccccc4o3)c2)cc1[N+](=O)[O-] ZINC000012651590 520917564 /nfs/dbraw/zinc/91/75/64/520917564.db2.gz RKFRAXSLALHKSP-UHFFFAOYSA-N -1 3 433.420 5.068 50 5 IKBAHM [O-]c1ccccc1-c1nc2c3sc4nc(C(F)F)cc(-c5ccccc5)c4c3ncn2n1 ZINC000013643841 556543329 /nfs/dbraw/zinc/54/33/29/556543329.db2.gz LMBYBEAYLSZDHT-UHFFFAOYSA-N -1 3 445.454 5.864 50 5 IKBAHM COc1ccccc1Oc1c(C)[nH]nc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000017208267 557038827 /nfs/dbraw/zinc/03/88/27/557038827.db2.gz HMABYWZCVQMYAP-UHFFFAOYSA-N -1 3 447.447 5.379 50 5 IKBAHM COC(=O)c1c(-c2ccc(F)cc2)csc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000000657064 557125644 /nfs/dbraw/zinc/12/56/44/557125644.db2.gz ABIWBSRAQRFQLM-UHFFFAOYSA-N -1 3 434.832 5.155 50 5 IKBAHM CCOc1c([O-])ccc(C(c2c[nH]c3ccccc32)c2c[nH]c3ccccc32)c1[N+](=O)[O-] ZINC000015016663 557242899 /nfs/dbraw/zinc/24/28/99/557242899.db2.gz MLZYFULIQPEDRO-UHFFFAOYSA-N -1 3 427.460 5.842 50 5 IKBAHM O=C([N-]c1cc(Oc2ccc(O)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccc(F)cc2)no1 ZINC000003007431 562931595 /nfs/dbraw/zinc/93/15/95/562931595.db2.gz QRCJGRTUNIDOFY-UHFFFAOYSA-N -1 3 435.367 5.139 50 5 IKBAHM Cc1ccccc1NC(=O)c1ccc([N-]c2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000008691589 562963467 /nfs/dbraw/zinc/96/34/67/562963467.db2.gz BESWULOOWADLPK-UHFFFAOYSA-N -1 3 442.431 5.961 50 5 IKBAHM CCOC(=O)c1c(-c2ccccc2)csc1[N-]C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000001777660 568906737 /nfs/dbraw/zinc/90/67/37/568906737.db2.gz RVVVSFCBIMZEKS-UHFFFAOYSA-N -1 3 430.869 5.406 50 5 IKBAHM CCCOC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000017100872 569173252 /nfs/dbraw/zinc/17/32/52/569173252.db2.gz DSZDFTCMUHZHLL-LLVKDONJSA-N -1 3 436.917 5.254 50 5 IKBAHM CC(C)OC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@@H](C)C2 ZINC000002086277 569177333 /nfs/dbraw/zinc/17/73/33/569177333.db2.gz ZUSFJUFOZVUNEV-LLVKDONJSA-N -1 3 436.917 5.252 50 5 IKBAHM COc1ccc(-c2c3cnn(C(C)C)c3nc3c4ccc([O-])cc4oc32)c(OC)c1OC ZINC000096115321 569383140 /nfs/dbraw/zinc/38/31/40/569383140.db2.gz ZOXFZBNDKGTXSB-UHFFFAOYSA-N -1 3 433.464 5.310 50 5 biogenic IKBAHM COc1ccc2[nH]c(=O)c(-c3c4cnn(C(C)C)c4nc4c5ccc([O-])cc5oc43)cc2c1 ZINC000096115346 569383281 /nfs/dbraw/zinc/38/32/81/569383281.db2.gz NFIVHVYAOMMOMC-UHFFFAOYSA-N -1 3 440.459 5.134 50 5 biogenic IKBAHM Cc1ccc(NC(=O)c2ccc([N-]c3c4ccccc4c([N+](=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000003880392 569456812 /nfs/dbraw/zinc/45/68/12/569456812.db2.gz CKIODMSDPVRUHP-UHFFFAOYSA-N -1 3 442.431 5.961 50 5 IKBAHM O=C([N-]c1ccc2oc(-c3cccc(Br)c3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000004150573 569460529 /nfs/dbraw/zinc/46/05/29/569460529.db2.gz COSLWXWGPOUJPW-UHFFFAOYSA-N -1 3 428.198 5.011 50 5 IKBAHM Cc1ccc([C@@H](C)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])o1 ZINC000008746732 569472863 /nfs/dbraw/zinc/47/28/63/569472863.db2.gz SFVSKQSDGSQOOQ-MRXNPFEDSA-N -1 3 429.498 5.087 50 5 IKBAHM Cc1c(C(=O)COc2cc(=O)c3c([O-])c4cccc(C)c4oc-3c2)c2ccccc2n1C ZINC000008790046 569475973 /nfs/dbraw/zinc/47/59/73/569475973.db2.gz ZNZWETASFQZZQU-UHFFFAOYSA-N -1 3 427.456 5.022 50 5 biogenic IKBAHM Cc1c(C(=O)COc2cc([O-])c3c(c2)oc2c(C)cccc2c3=O)c2ccccc2n1C ZINC000008790046 569475974 /nfs/dbraw/zinc/47/59/74/569475974.db2.gz ZNZWETASFQZZQU-UHFFFAOYSA-N -1 3 427.456 5.022 50 5 biogenic IKBAHM COc1ccc(-c2c(C)noc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1 ZINC000008994743 569495572 /nfs/dbraw/zinc/49/55/72/569495572.db2.gz XGTJHBJTVDTHBU-UHFFFAOYSA-N -1 3 432.432 5.518 50 5 IKBAHM COc1ccccc1-c1c(C)[nH]nc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000009130636 569506087 /nfs/dbraw/zinc/50/60/87/569506087.db2.gz RRIKJYCTWOCCIF-UHFFFAOYSA-N -1 3 431.448 5.254 50 5 IKBAHM O=C([N-]c1nnc(SCc2ccc(C(F)(F)F)cc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000009366630 569526298 /nfs/dbraw/zinc/52/62/98/569526298.db2.gz QPDOUAAHGFDLQO-UHFFFAOYSA-N -1 3 440.428 5.010 50 5 IKBAHM COc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000009413819 569531878 /nfs/dbraw/zinc/53/18/78/569531878.db2.gz JYWQXPBILSLVBQ-UHFFFAOYSA-N -1 3 445.431 5.163 50 5 IKBAHM O=C(Nc1ccc([N+](=O)[O-])cc1)c1oc2ccccc2c1[N-]C(=O)c1ccc(F)c(F)c1 ZINC000009414225 569531969 /nfs/dbraw/zinc/53/19/69/569531969.db2.gz LQGDAXHUMRGPIG-UHFFFAOYSA-N -1 3 437.358 5.124 50 5 IKBAHM O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1[N-]C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009518391 569544103 /nfs/dbraw/zinc/54/41/03/569544103.db2.gz GUVWOBNYXDDZFH-UHFFFAOYSA-N -1 3 437.358 5.124 50 5 IKBAHM NC(=O)c1c([N-]C(=O)c2sc3c(cccc3[N+](=O)[O-])c2Cl)sc2c1CCCCC2 ZINC000009668734 569557992 /nfs/dbraw/zinc/55/79/92/569557992.db2.gz XJHYRAUVRLPSQT-UHFFFAOYSA-N -1 3 449.941 5.145 50 5 IKBAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1cc2cc([N+](=O)[O-])ccc2s1 ZINC000017201245 527235068 /nfs/dbraw/zinc/23/50/68/527235068.db2.gz LUQQSDBKLNUUEG-UHFFFAOYSA-N -1 3 447.497 6.044 50 5 IKBAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000830196 557287331 /nfs/dbraw/zinc/28/73/31/557287331.db2.gz XSTHVYKOSGPAEI-UHFFFAOYSA-N -1 3 425.853 5.483 50 5 IKBAHM CC[C@H](C)c1ccc2oc(-c3ccc(Cl)c([N-]C(=O)c4ccc([N+](=O)[O-])o4)c3)nc2c1 ZINC000001108912 568657913 /nfs/dbraw/zinc/65/79/13/568657913.db2.gz GPMSLGXGBZIWMW-LBPRGKRZSA-N -1 3 439.855 6.415 50 5 IKBAHM COC(=O)c1ccc2nc([N-]C(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)sc2c1 ZINC000008904249 569292187 /nfs/dbraw/zinc/29/21/87/569292187.db2.gz QCXJDBJDFNBOME-UHFFFAOYSA-N -1 3 447.881 5.112 50 5 IKBAHM O=C([N-]c1cc(C(F)(F)F)ccc1Cl)c1sc2c(cccc2[N+](=O)[O-])c1Cl ZINC000009252451 569294729 /nfs/dbraw/zinc/29/47/29/569294729.db2.gz QIDCUBWXWGTHBH-UHFFFAOYSA-N -1 3 435.210 6.387 50 5 IKBAHM COc1cc(-c2c3oc4c(ccc(O)c4C)c3nc3c2c(=O)[nH]n3C(C)C)cc(OC)c1[O-] ZINC000079494983 569331412 /nfs/dbraw/zinc/33/14/12/569331412.db2.gz RMKKXGUFHPZXRH-UHFFFAOYSA-N -1 3 449.463 5.021 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000020212827 569355987 /nfs/dbraw/zinc/35/59/87/569355987.db2.gz LWEGDDVCSGKRNI-HSZRJFAPSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000020212827 569355988 /nfs/dbraw/zinc/35/59/88/569355988.db2.gz LWEGDDVCSGKRNI-HSZRJFAPSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000020212831 569356381 /nfs/dbraw/zinc/35/63/81/569356381.db2.gz MHMAREVEWSEUKG-QHCPKHFHSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000020212831 569356382 /nfs/dbraw/zinc/35/63/82/569356382.db2.gz MHMAREVEWSEUKG-QHCPKHFHSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Cl)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212901 569356388 /nfs/dbraw/zinc/35/63/88/569356388.db2.gz PVFDMRHVIFLGDP-HSZRJFAPSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Cl)cc4)c3[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212901 569356389 /nfs/dbraw/zinc/35/63/89/569356389.db2.gz PVFDMRHVIFLGDP-HSZRJFAPSA-N -1 3 444.878 5.697 50 5 IKBAHM COc1cc(-c2c3cnn(C(C)C)c3nc3c4ccc([O-])cc4oc32)cc2c1OCCO2 ZINC000096114904 569383081 /nfs/dbraw/zinc/38/30/81/569383081.db2.gz LODQOGRBNZRRHY-UHFFFAOYSA-N -1 3 431.448 5.064 50 5 biogenic IKBAHM O=C([N-]c1ccc2oc(-c3ccccc3Br)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000002478300 569404644 /nfs/dbraw/zinc/40/46/44/569404644.db2.gz CLQNPWAFTIOGAU-UHFFFAOYSA-N -1 3 428.198 5.011 50 5 IKBAHM CC(C)OC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000002742079 569419801 /nfs/dbraw/zinc/41/98/01/569419801.db2.gz WILNWOJVUKQWAC-UHFFFAOYSA-N -1 3 436.917 5.396 50 5 IKBAHM O=C([N-]c1ccc2oc(-c3cccc4c(Cl)cccc34)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000002883335 569424050 /nfs/dbraw/zinc/42/40/50/569424050.db2.gz BETXSSOOJCRIEP-UHFFFAOYSA-N -1 3 433.807 6.055 50 5 IKBAHM O=C([N-]c1sc2c(c1-c1nc3ccccc3s1)CCCC2)c1ccc([N+](=O)[O-])s1 ZINC000003200289 569441618 /nfs/dbraw/zinc/44/16/18/569441618.db2.gz RKYCCQITUGKELM-UHFFFAOYSA-N -1 3 441.559 6.126 50 5 IKBAHM Cc1cc2nc(-c3cc(NC(=O)COc4ccccc4[N+](=O)[O-])cc(C)c3[O-])oc2cc1C ZINC000009047132 569498518 /nfs/dbraw/zinc/49/85/18/569498518.db2.gz YLSDURFECGVCEC-UHFFFAOYSA-N -1 3 447.447 5.051 50 5 IKBAHM COc1ccc(-c2c(C)[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1 ZINC000009282194 569518648 /nfs/dbraw/zinc/51/86/48/569518648.db2.gz KKJBJQYHOWXIAJ-UHFFFAOYSA-N -1 3 431.448 5.254 50 5 IKBAHM O=C([N-]c1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1cccc([N+](=O)[O-])c1 ZINC000009366773 569526288 /nfs/dbraw/zinc/52/62/88/569526288.db2.gz IQGGZMFYSSRXOU-UHFFFAOYSA-N -1 3 440.428 5.010 50 5 IKBAHM Cc1c(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2cccc(F)c2)cccc1[N+](=O)[O-] ZINC000009413939 569531856 /nfs/dbraw/zinc/53/18/56/569531856.db2.gz LEGAFVAJRNELGS-UHFFFAOYSA-N -1 3 433.395 5.293 50 5 IKBAHM CCOc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009414079 569531927 /nfs/dbraw/zinc/53/19/27/569531927.db2.gz VCYZULKDEIHMBY-UHFFFAOYSA-N -1 3 445.431 5.244 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccc(F)cc2)C3=O)cc1 ZINC000009452773 569536546 /nfs/dbraw/zinc/53/65/46/569536546.db2.gz GFOYOMVFFIKFGV-HSZRJFAPSA-N -1 3 428.423 5.182 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccccc2[N+](=O)[O-])N(c2ccc(F)cc2)C3=O)cc1 ZINC000009452773 569536547 /nfs/dbraw/zinc/53/65/47/569536547.db2.gz GFOYOMVFFIKFGV-HSZRJFAPSA-N -1 3 428.423 5.182 50 5 IKBAHM O=C(Nc1cccc(Cl)c1)c1oc2ccccc2c1[N-]C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009518323 569543991 /nfs/dbraw/zinc/54/39/91/569543991.db2.gz XDFWFRRYCXOKRI-UHFFFAOYSA-N -1 3 435.823 5.499 50 5 IKBAHM CCOc1ccccc1NC(=O)c1oc2ccccc2c1[N-]C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009518337 569543999 /nfs/dbraw/zinc/54/39/99/569543999.db2.gz MSSKRERIUWJGKT-UHFFFAOYSA-N -1 3 445.431 5.244 50 5 IKBAHM O=C1c2cccc3c(Oc4ccccc4[N+](=O)[O-])ccc(c32)C(=O)N1c1ccccc1[O-] ZINC000000819767 132231194 /nfs/dbraw/zinc/23/11/94/132231194.db2.gz LUECYRNJFATCQI-UHFFFAOYSA-N -1 3 426.384 5.047 50 5 IKBAHM Cc1sc2[n-]c(C(Cl)=Cc3ccc(C)c([N+](=O)[O-])c3)nc(=O)c2c1-c1ccccc1 ZINC000021190960 526885675 /nfs/dbraw/zinc/88/56/75/526885675.db2.gz IJIUVLSARFFXIB-YBEGLDIGSA-N -1 3 437.908 5.914 50 5 IKBAHM O=c1[n-]c2c(sc3nc(C(F)(F)F)cc(-c4ccco4)c32)c2nc(NC3CC3)sc21 ZINC000020607476 527442377 /nfs/dbraw/zinc/44/23/77/527442377.db2.gz YZSYGZKFHOXBEC-UHFFFAOYSA-N -1 3 448.451 5.601 50 5 IKBAHM CCCCOc1ccc(-c2cc(C(=O)[N-]c3ccc(OCC)cc3[N+](=O)[O-])no2)cc1 ZINC000061997095 556763447 /nfs/dbraw/zinc/76/34/47/556763447.db2.gz SIAXRNPHANCXFH-UHFFFAOYSA-N -1 3 425.441 5.080 50 5 IKBAHM O=C([N-]c1nnc(Cc2ccc(Cl)cc2Cl)s1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000000655299 557125649 /nfs/dbraw/zinc/12/56/49/557125649.db2.gz WXTUFBMVILRXLN-UHFFFAOYSA-N -1 3 443.699 5.250 50 5 IKBAHM O=C([N-]c1nc(-c2ccc(Cl)cc2Cl)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000001199969 568736507 /nfs/dbraw/zinc/73/65/07/568736507.db2.gz YSEOSWKYUVGTNU-UHFFFAOYSA-N -1 3 428.684 5.931 50 5 IKBAHM CCOc1cc(-c2c3c(nc4ccc5ccccc5c42)CCCC3)cc(Br)c1[O-] ZINC000002191612 569190561 /nfs/dbraw/zinc/19/05/61/569190561.db2.gz JSBVGVRTTANLHZ-UHFFFAOYSA-N -1 3 448.360 6.801 50 5 IKBAHM O=c1oc2ccc([N+](=O)[O-])cc2cc1-c1nnc([N-]c2ccc(Cl)cc2Cl)s1 ZINC000027519838 569218242 /nfs/dbraw/zinc/21/82/42/569218242.db2.gz MCXBLWQYPWFAQB-UHFFFAOYSA-N -1 3 435.248 5.270 50 5 IKBAHM O=C1c2[n-]nc(-c3ccc(Cl)cc3)c2[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1 ZINC000009068907 569293468 /nfs/dbraw/zinc/29/34/68/569293468.db2.gz PAYKQYOPUXKCJM-JOCHJYFZSA-N -1 3 430.851 5.388 50 5 IKBAHM O=C1c2n[n-]c(-c3ccc(Cl)cc3)c2[C@@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1 ZINC000009068907 569293469 /nfs/dbraw/zinc/29/34/69/569293469.db2.gz PAYKQYOPUXKCJM-JOCHJYFZSA-N -1 3 430.851 5.388 50 5 IKBAHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1sc2cc(Br)ccc2c1Cl ZINC000019634846 569323995 /nfs/dbraw/zinc/32/39/95/569323995.db2.gz TUQTUIQSFARRJQ-UHFFFAOYSA-N -1 3 441.690 5.486 50 5 IKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020212905 569356284 /nfs/dbraw/zinc/35/62/84/569356284.db2.gz YKARHQWRTXSVSO-QHCPKHFHSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Cl)cc4)c3[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020212905 569356286 /nfs/dbraw/zinc/35/62/86/569356286.db2.gz YKARHQWRTXSVSO-QHCPKHFHSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000020212824 569356374 /nfs/dbraw/zinc/35/63/74/569356374.db2.gz LWEGDDVCSGKRNI-QHCPKHFHSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000020212824 569356375 /nfs/dbraw/zinc/35/63/75/569356375.db2.gz LWEGDDVCSGKRNI-QHCPKHFHSA-N -1 3 444.878 5.697 50 5 IKBAHM CCOC(=O)c1c([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CC[C@@H](CC)C2 ZINC000002744825 569419890 /nfs/dbraw/zinc/41/98/90/569419890.db2.gz DOHCVPFCVSPHOA-LLVKDONJSA-N -1 3 436.917 5.254 50 5 IKBAHM O=C([N-]c1nnc(-c2ccccc2SCc2ccccc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000002844472 569423297 /nfs/dbraw/zinc/42/32/97/569423297.db2.gz GNIMLTYFQOSBGE-UHFFFAOYSA-N -1 3 448.529 5.658 50 5 IKBAHM CCOc1ccc(C(=O)c2oc3ccccc3c2[N-]C(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000002853000 569423480 /nfs/dbraw/zinc/42/34/80/569423480.db2.gz ONDVIKCFCDGNQL-UHFFFAOYSA-N -1 3 430.416 5.223 50 5 IKBAHM COc1ccc(OC)c([N-]c2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)c1 ZINC000002956092 569432365 /nfs/dbraw/zinc/43/23/65/569432365.db2.gz BJIGDSIXLLRVSG-UHFFFAOYSA-N -1 3 431.473 5.226 50 5 IKBAHM Cc1[nH]nc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1-c1ccc(Cl)cc1 ZINC000009128683 569505507 /nfs/dbraw/zinc/50/55/07/569505507.db2.gz XVTNNBVSHMPJPQ-UHFFFAOYSA-N -1 3 435.867 5.898 50 5 IKBAHM O=c1c2ccccc2nc(/C=C/c2c([O-])ccc3ccccc32)n1-c1ccc([N+](=O)[O-])cc1 ZINC000009157973 569508462 /nfs/dbraw/zinc/50/84/62/569508462.db2.gz PFFFUWGESXADME-JQIJEIRASA-N -1 3 435.439 5.323 50 5 IKBAHM O=C(Nc1ccc(Cl)cc1)c1oc2ccccc2c1[N-]C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000009414128 569531925 /nfs/dbraw/zinc/53/19/25/569531925.db2.gz IAYXRKBFMPZBAN-UHFFFAOYSA-N -1 3 435.823 5.499 50 5 IKBAHM O=C([N-]c1c2ccccc2oc1C(=O)Nc1ccc([N+](=O)[O-])cc1)c1cc2ccccc2o1 ZINC000009414294 569532012 /nfs/dbraw/zinc/53/20/12/569532012.db2.gz AGZNKSMDFDGAPG-UHFFFAOYSA-N -1 3 441.399 5.592 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009447074 569535985 /nfs/dbraw/zinc/53/59/85/569535985.db2.gz ODVIQAXUKYRPRR-HSZRJFAPSA-N -1 3 428.423 5.182 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009447074 569535986 /nfs/dbraw/zinc/53/59/86/569535986.db2.gz ODVIQAXUKYRPRR-HSZRJFAPSA-N -1 3 428.423 5.182 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccc(F)cc2)C3=O)cc1 ZINC000009452774 569536534 /nfs/dbraw/zinc/53/65/34/569536534.db2.gz GFOYOMVFFIKFGV-QHCPKHFHSA-N -1 3 428.423 5.182 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2ccccc2[N+](=O)[O-])N(c2ccc(F)cc2)C3=O)cc1 ZINC000009452774 569536535 /nfs/dbraw/zinc/53/65/35/569536535.db2.gz GFOYOMVFFIKFGV-QHCPKHFHSA-N -1 3 428.423 5.182 50 5 IKBAHM O=C([N-]c1cc(-c2nc3ccccc3s2)c(Cl)cc1Cl)c1ccc([N+](=O)[O-])o1 ZINC000001065227 527099475 /nfs/dbraw/zinc/09/94/75/527099475.db2.gz ARAODTVSCGOOIF-UHFFFAOYSA-N -1 3 434.260 6.024 50 5 IKBAHM CCOc1c([O-])ccc([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1[N+](=O)[O-] ZINC000015016223 557242564 /nfs/dbraw/zinc/24/25/64/557242564.db2.gz CGFSLPRBQLGRQB-ZHRRBRCNSA-N -1 3 437.477 5.003 50 5 IKBAHM Cc1ccc(-c2nc3cc([N-]C(=O)c4ccc([N+](=O)[O-])o4)ccc3o2)cc1Br ZINC000001210526 562920839 /nfs/dbraw/zinc/92/08/39/562920839.db2.gz OMSJJLWSGQCKTI-UHFFFAOYSA-N -1 3 442.225 5.319 50 5 IKBAHM COC(=O)c1c(-c2ccc(F)cc2)csc1[N-]C(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000001115028 568659656 /nfs/dbraw/zinc/65/96/56/568659656.db2.gz IJGNEMFFABUOHM-UHFFFAOYSA-N -1 3 434.832 5.155 50 5 IKBAHM O=C1[N-]C(=O)C(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)S1 ZINC000015769294 568821911 /nfs/dbraw/zinc/82/19/11/568821911.db2.gz CXNRTNSZCCLXIT-MKMNVTDBSA-N -1 3 444.774 5.383 50 5 IKBAHM Cn1nc(C(C)(C)C)c([N+](=O)[O-])c1C(=O)Nc1cc(C(C)(C)C)cc(C(C)(C)C)c1[O-] ZINC000002404584 569300023 /nfs/dbraw/zinc/30/00/23/569300023.db2.gz NAWLCUHOEMAZDS-UHFFFAOYSA-N -1 3 430.549 5.179 50 5 IKBAHM COc1cc(-c2c3cnn(C(C)C)c3nc3c4ccc([O-])cc4oc32)cc(OC)c1OC ZINC000096114715 569383066 /nfs/dbraw/zinc/38/30/66/569383066.db2.gz WCSTYPOLMCUOJV-UHFFFAOYSA-N -1 3 433.464 5.310 50 5 biogenic IKBAHM CCOC(=O)c1c([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CCCCCC2 ZINC000002752438 569420315 /nfs/dbraw/zinc/42/03/15/569420315.db2.gz NBXKHPRRLJSRFS-UHFFFAOYSA-N -1 3 436.917 5.398 50 5 IKBAHM CCn1c2ccccc2c2nc3cc(S(=O)(=O)[N-]c4ccccc4Cl)ccc3nc21 ZINC000003426010 569450562 /nfs/dbraw/zinc/45/05/62/569450562.db2.gz DMEICKJCWBKEQR-UHFFFAOYSA-N -1 3 436.924 5.212 50 5 IKBAHM COc1ccccc1-c1c(C)noc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000009138083 569507141 /nfs/dbraw/zinc/50/71/41/569507141.db2.gz FIFYVLPHYKYELW-UHFFFAOYSA-N -1 3 432.432 5.518 50 5 IKBAHM COc1ccccc1NC(=O)c1oc2ccccc2c1[N-]C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000009413660 569531815 /nfs/dbraw/zinc/53/18/15/569531815.db2.gz GOJJUAYCVLHNKV-UHFFFAOYSA-N -1 3 445.431 5.163 50 5 IKBAHM Cc1c(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000009413992 569531908 /nfs/dbraw/zinc/53/19/08/569531908.db2.gz RUUZOLNLVHWTQQ-UHFFFAOYSA-N -1 3 433.395 5.293 50 5 IKBAHM CCOc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000009414075 569531913 /nfs/dbraw/zinc/53/19/13/569531913.db2.gz VLHHRQWRCIYHMO-UHFFFAOYSA-N -1 3 445.431 5.244 50 5 IKBAHM Cc1c(C(=O)[N-]c2c3ccccc3oc2C(=O)Nc2ccc(Cl)cc2)cccc1[N+](=O)[O-] ZINC000009414133 569531956 /nfs/dbraw/zinc/53/19/56/569531956.db2.gz LSHXHAIZXFGFBX-UHFFFAOYSA-N -1 3 449.850 5.807 50 5 IKBAHM CCOc1c([O-])ccc([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1[N+](=O)[O-] ZINC000008396726 520608777 /nfs/dbraw/zinc/60/87/77/520608777.db2.gz CGFSLPRBQLGRQB-AOMKIAJQSA-N -1 3 437.477 5.003 50 5 IKBAHM O=C(Nc1ccc(Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1cccc(Cl)c1 ZINC000012428741 527180835 /nfs/dbraw/zinc/18/08/35/527180835.db2.gz ZJRASSQKNSCSMN-UHFFFAOYSA-N -1 3 447.234 5.806 50 5 IKBAHM O=C([N-]c1nc(-c2ccc(Br)cc2)cs1)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000011617442 557213403 /nfs/dbraw/zinc/21/34/03/557213403.db2.gz UOUUCKRNMQQIMS-UHFFFAOYSA-N -1 3 438.690 5.387 50 5 IKBAHM CCOc1c([O-])ccc([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1[N+](=O)[O-] ZINC000015016224 557242530 /nfs/dbraw/zinc/24/25/30/557242530.db2.gz CGFSLPRBQLGRQB-OPAMFIHVSA-N -1 3 437.477 5.003 50 5 IKBAHM O=C([N-]c1ccc2oc(-c3ccc(Br)cc3)nc2c1)c1ccc([N+](=O)[O-])o1 ZINC000001196572 562920854 /nfs/dbraw/zinc/92/08/54/562920854.db2.gz GPJLTHYESHJMQZ-UHFFFAOYSA-N -1 3 428.198 5.011 50 5 IKBAHM O=C(Nc1ccc([O-])c(-c2nc3ccccc3s2)c1)c1cc([N+](=O)[O-])ccc1Cl ZINC000003165081 562932600 /nfs/dbraw/zinc/93/26/00/562932600.db2.gz USHMFTMBECVEGR-UHFFFAOYSA-N -1 3 425.853 5.483 50 5 IKBAHM Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)[N-]c1cc([N+](=O)[O-])ccc1Cl ZINC000001203226 568736886 /nfs/dbraw/zinc/73/68/86/568736886.db2.gz FOSKHXYLSGGLQV-UHFFFAOYSA-N -1 3 426.643 5.771 50 5 IKBAHM CCOC(=O)c1ccc([N-]c2nnc(-c3cc4c(ccc5ccccc54)oc3=O)s2)cc1 ZINC000006089587 568823271 /nfs/dbraw/zinc/82/32/71/568823271.db2.gz CQELCXOEQFPAGA-UHFFFAOYSA-N -1 3 443.484 5.385 50 5 IKBAHM O=C([N-]c1nc(-c2ccc(-c3ccccc3)cc2)cs1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013958415 569157390 /nfs/dbraw/zinc/15/73/90/569157390.db2.gz NMGFXQSIKUGLSE-UHFFFAOYSA-N -1 3 446.444 5.546 50 5 IKBAHM O=[N+]([O-])c1ccc(COc2ccc(-c3n[nH]cc3-c3nc4ccccc4s3)c([O-])c2)cc1 ZINC000008922390 569292309 /nfs/dbraw/zinc/29/23/09/569292309.db2.gz VQEFUALYCVSXFE-UHFFFAOYSA-N -1 3 444.472 5.546 50 5 IKBAHM O=C1c2[n-]nc(-c3ccc(Cl)cc3)c2[C@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1 ZINC000009068913 569293445 /nfs/dbraw/zinc/29/34/45/569293445.db2.gz PAYKQYOPUXKCJM-QFIPXVFZSA-N -1 3 430.851 5.388 50 5 IKBAHM O=C1c2n[n-]c(-c3ccc(Cl)cc3)c2[C@H](c2ccccc2[N+](=O)[O-])N1c1ccccc1 ZINC000009068913 569293447 /nfs/dbraw/zinc/29/34/47/569293447.db2.gz PAYKQYOPUXKCJM-QFIPXVFZSA-N -1 3 430.851 5.388 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000020212835 569356365 /nfs/dbraw/zinc/35/63/65/569356365.db2.gz MHMAREVEWSEUKG-HSZRJFAPSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(Cl)cc2)C3=O)cc1 ZINC000020212835 569356366 /nfs/dbraw/zinc/35/63/66/569356366.db2.gz MHMAREVEWSEUKG-HSZRJFAPSA-N -1 3 444.878 5.697 50 5 IKBAHM COc1cc(OC)c(-c2c3cnn(C(C)C)c3nc3c4ccc([O-])cc4oc32)cc1OC ZINC000096113746 569382547 /nfs/dbraw/zinc/38/25/47/569382547.db2.gz UAUSDCGFHLXLQH-UHFFFAOYSA-N -1 3 433.464 5.310 50 5 biogenic IKBAHM COc1ccc2cc(-c3c4cnn(C(C)C)c4nc4c5ccc([O-])cc5oc43)c(=O)[nH]c2c1 ZINC000096116202 569383582 /nfs/dbraw/zinc/38/35/82/569383582.db2.gz QLCPXWRVTKUFHU-UHFFFAOYSA-N -1 3 440.459 5.134 50 5 biogenic IKBAHM COc1ccc(Cl)cc1[N-]c1nnc(-c2cc3c(ccc4ccccc43)oc2=O)s1 ZINC000002956094 569432418 /nfs/dbraw/zinc/43/24/18/569432418.db2.gz ZDFCFYNKDNNQGC-UHFFFAOYSA-N -1 3 435.892 5.870 50 5 IKBAHM CC(C)(C)c1ccc(CSc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])cc3)s2)cc1 ZINC000003000223 569434987 /nfs/dbraw/zinc/43/49/87/569434987.db2.gz QXQQTIREFBXUBP-UHFFFAOYSA-N -1 3 428.539 5.288 50 5 IKBAHM O=C([N-]c1nnc(SCc2ccc(Cl)c(Cl)c2)s1)c1cccc([N+](=O)[O-])c1 ZINC000039723918 569481876 /nfs/dbraw/zinc/48/18/76/569481876.db2.gz CUTHUSAKMLRGQL-UHFFFAOYSA-N -1 3 441.321 5.298 50 5 IKBAHM COc1cccc(Oc2c(C)[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1 ZINC000009160428 569508694 /nfs/dbraw/zinc/50/86/94/569508694.db2.gz ADJDKHYJRRWOBM-UHFFFAOYSA-N -1 3 447.447 5.379 50 5 IKBAHM O=C([N-]c1nnc(SCc2cccc(C(F)(F)F)c2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000009366776 569526251 /nfs/dbraw/zinc/52/62/51/569526251.db2.gz ZYIMZZDTEQENTN-UHFFFAOYSA-N -1 3 440.428 5.010 50 5 IKBAHM CC(C)(C)c1ccc(CSc2nnc([N-]C(=O)c3cccc([N+](=O)[O-])c3)s2)cc1 ZINC000035912962 519031380 /nfs/dbraw/zinc/03/13/80/519031380.db2.gz UIAYLMDWLPBFOQ-UHFFFAOYSA-N -1 3 428.539 5.288 50 5 IKBAHM COc1cccc(-c2cc(C(=O)[N-]c3cc(Oc4ccc(O)cc4)cc([N+](=O)[O-])c3)on2)c1 ZINC000012847942 525703363 /nfs/dbraw/zinc/70/33/63/525703363.db2.gz AZISHTCCYJFZNF-UHFFFAOYSA-N -1 3 447.403 5.009 50 5 IKBAHM O=C([N-]c1nnc(SCc2ccccc2C(F)(F)F)s1)c1cccc([N+](=O)[O-])c1 ZINC000035924482 527535833 /nfs/dbraw/zinc/53/58/33/527535833.db2.gz LWYKJYZRBKAQSD-UHFFFAOYSA-N -1 3 440.428 5.010 50 5 IKBAHM O=C([N-]c1nnc(SCc2c(Cl)cccc2Cl)s1)c1cccc([N+](=O)[O-])c1 ZINC000012618602 527536135 /nfs/dbraw/zinc/53/61/35/527536135.db2.gz NGQZNFSCFIBMGR-UHFFFAOYSA-N -1 3 441.321 5.298 50 5 IKBAHM O=C1[N-]C(=O)C(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)S1 ZINC000013546428 556695922 /nfs/dbraw/zinc/69/59/22/556695922.db2.gz CXNRTNSZCCLXIT-NSIKDUERSA-N -1 3 444.774 5.383 50 5 IKBAHM CCOc1c([O-])ccc([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1[N+](=O)[O-] ZINC000000684616 557134063 /nfs/dbraw/zinc/13/40/63/557134063.db2.gz CGFSLPRBQLGRQB-KSFYIVLOSA-N -1 3 437.477 5.003 50 5 IKBAHM CCOC(=O)c1c(-c2ccccc2)csc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000001986341 568924231 /nfs/dbraw/zinc/92/42/31/568924231.db2.gz ZFUFKLCRLYNHIG-UHFFFAOYSA-N -1 3 430.869 5.406 50 5 IKBAHM COCCCNc1nc2c3sc4nc(C(F)F)cc(C5CC5)c4c3[n-]c(=O)c2s1 ZINC000036612843 569123764 /nfs/dbraw/zinc/12/37/64/569123764.db2.gz NIYUQSDCTWNRBT-UHFFFAOYSA-N -1 3 436.509 5.011 50 5 IKBAHM CCCOC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 ZINC000017100870 569173917 /nfs/dbraw/zinc/17/39/17/569173917.db2.gz DSZDFTCMUHZHLL-NSHDSACASA-N -1 3 436.917 5.254 50 5 IKBAHM CC(C)OC(=O)c1c([N-]C(=O)c2cc(Cl)ccc2[N+](=O)[O-])sc2c1CC[C@H](C)C2 ZINC000002086276 569177379 /nfs/dbraw/zinc/17/73/79/569177379.db2.gz ZUSFJUFOZVUNEV-NSHDSACASA-N -1 3 436.917 5.252 50 5 IKBAHM CCOC(=O)c1c(-c2ccc(C)cc2)csc1[N-]C(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000002115054 569181956 /nfs/dbraw/zinc/18/19/56/569181956.db2.gz RCAAXCWKYIJOEM-UHFFFAOYSA-N -1 3 444.896 5.714 50 5 IKBAHM CCOC(=O)c1c(-c2ccc(F)cc2)csc1[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-] ZINC000002115001 569181959 /nfs/dbraw/zinc/18/19/59/569181959.db2.gz AQHIKXMGTAJTNN-UHFFFAOYSA-N -1 3 448.859 5.545 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009437128 569296378 /nfs/dbraw/zinc/29/63/78/569296378.db2.gz YIBLDPVDFVNVFR-HSZRJFAPSA-N -1 3 428.423 5.182 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009437128 569296379 /nfs/dbraw/zinc/29/63/79/569296379.db2.gz YIBLDPVDFVNVFR-HSZRJFAPSA-N -1 3 428.423 5.182 50 5 IKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Cl)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020212909 569356361 /nfs/dbraw/zinc/35/63/61/569356361.db2.gz YKARHQWRTXSVSO-HSZRJFAPSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Cl)cc4)c3[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000020212909 569356362 /nfs/dbraw/zinc/35/63/62/569356362.db2.gz YKARHQWRTXSVSO-HSZRJFAPSA-N -1 3 444.878 5.697 50 5 IKBAHM CC(C)n1ncc2c1nc1c3ccc([O-])cc3oc1c2-c1cc2cccc3c2n(c1=O)CC3 ZINC000096114119 569382778 /nfs/dbraw/zinc/38/27/78/569382778.db2.gz JPWUGIOTKASHNH-UHFFFAOYSA-N -1 3 436.471 5.155 50 5 biogenic IKBAHM O=C([N-]c1nnc(CC(c2ccccc2)c2ccccc2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000002844502 569423301 /nfs/dbraw/zinc/42/33/01/569423301.db2.gz GGJKBPZRSPVMGD-UHFFFAOYSA-N -1 3 430.489 5.073 50 5 IKBAHM COc1ccc(Oc2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1 ZINC000009282439 569518657 /nfs/dbraw/zinc/51/86/57/569518657.db2.gz TVWSXOZNBGXYFQ-UHFFFAOYSA-N -1 3 433.420 5.070 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009447078 569536038 /nfs/dbraw/zinc/53/60/38/569536038.db2.gz ODVIQAXUKYRPRR-QHCPKHFHSA-N -1 3 428.423 5.182 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2ccc([N+](=O)[O-])cc2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009447078 569536039 /nfs/dbraw/zinc/53/60/39/569536039.db2.gz ODVIQAXUKYRPRR-QHCPKHFHSA-N -1 3 428.423 5.182 50 5 IKBAHM O=C([N-]c1cc(Oc2ccc(O)cc2)cc([N+](=O)[O-])c1)c1cc(-c2ccccc2F)no1 ZINC000012848812 527129855 /nfs/dbraw/zinc/12/98/55/527129855.db2.gz WQUQIBSJXVDHIM-UHFFFAOYSA-N -1 3 435.367 5.139 50 5 IKBAHM CCOc1ccc([N-]C(=O)c2c(C)onc2-c2c(Cl)cccc2Cl)c([N+](=O)[O-])c1 ZINC000008396982 556163923 /nfs/dbraw/zinc/16/39/23/556163923.db2.gz OVHXOKAWLRKBPV-UHFFFAOYSA-N -1 3 436.251 5.516 50 5 IKBAHM COc1cccc(Oc2c[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1 ZINC000017250236 557042475 /nfs/dbraw/zinc/04/24/75/557042475.db2.gz NRAQSUYQZHNWJL-UHFFFAOYSA-N -1 3 433.420 5.070 50 5 IKBAHM COc1c([O-])ccc(C(c2cn(C)c3ccccc23)c2cn(C)c3ccccc23)c1[N+](=O)[O-] ZINC000015016669 557215255 /nfs/dbraw/zinc/21/52/55/557215255.db2.gz LKAWTKNZGHIKMY-UHFFFAOYSA-N -1 3 441.487 5.473 50 5 IKBAHM O=C(Nc1ccccc1)c1ccc([N-]c2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000003880316 562939177 /nfs/dbraw/zinc/93/91/77/562939177.db2.gz ZRLPVQYDJYQOLD-UHFFFAOYSA-N -1 3 428.404 5.652 50 5 IKBAHM O=c1oc2ccc3ccccc3c2cc1-c1nnc([N-]c2ccc(Cl)cc2Cl)s1 ZINC000008830796 562964862 /nfs/dbraw/zinc/96/48/62/562964862.db2.gz LDJBBJHJMJDQLC-UHFFFAOYSA-N -1 3 440.311 6.515 50 5 IKBAHM CCOC(=O)c1c(-c2ccc(C)cc2)csc1[N-]C(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000002767689 568760199 /nfs/dbraw/zinc/76/01/99/568760199.db2.gz AQSOPGHQMLNNIU-UHFFFAOYSA-N -1 3 444.896 5.714 50 5 IKBAHM O=C([N-]c1nc(-c2ccccc2)c(-c2ccccc2)s1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000002030627 568936919 /nfs/dbraw/zinc/93/69/19/568936919.db2.gz LVLZXCAKWDVDHT-UHFFFAOYSA-N -1 3 446.444 5.546 50 5 IKBAHM Cc1ccc(-c2n[n-]c3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009437129 569296309 /nfs/dbraw/zinc/29/63/09/569296309.db2.gz YIBLDPVDFVNVFR-QHCPKHFHSA-N -1 3 428.423 5.182 50 5 IKBAHM Cc1ccc(-c2[n-]nc3c2[C@H](c2cccc([N+](=O)[O-])c2)N(c2ccc(F)cc2)C3=O)cc1 ZINC000009437129 569296311 /nfs/dbraw/zinc/29/63/11/569296311.db2.gz YIBLDPVDFVNVFR-QHCPKHFHSA-N -1 3 428.423 5.182 50 5 IKBAHM O=c1cc(Nc2cc([N+](=O)[O-])ccc2Cl)[n-]n1-c1c(Cl)cc(Cl)cc1Cl ZINC000019893647 569331676 /nfs/dbraw/zinc/33/16/76/569331676.db2.gz KONNKNHQEUEYPZ-UHFFFAOYSA-N -1 3 434.066 5.371 50 5 IKBAHM O=c1cc(CSc2nnc([N-]c3ccccc3F)s2)c2c(ccc3ccccc32)o1 ZINC000003345874 569447110 /nfs/dbraw/zinc/44/71/10/569447110.db2.gz UCLHWPSTVUGELU-UHFFFAOYSA-N -1 3 435.505 5.973 50 5 IKBAHM Cc1cccc(NC(=O)c2ccc([N-]c3c4ccccc4c([N+](=O)[O-])cc3[N+](=O)[O-])cc2)c1 ZINC000008442503 569464451 /nfs/dbraw/zinc/46/44/51/569464451.db2.gz VVXPIISRRMDEFF-UHFFFAOYSA-N -1 3 442.431 5.961 50 5 IKBAHM Cc1cc([N+](=O)[O-])ccc1-c1ccc(-c2nc3sc4c(c3c(=O)[n-]2)CCCCCC4)o1 ZINC000008723252 569471719 /nfs/dbraw/zinc/47/17/19/569471719.db2.gz QIRZQEJZAZGJOD-UHFFFAOYSA-N -1 3 435.505 5.787 50 5 IKBAHM CCOc1cc(C(=O)CCC(=O)OCc2nc3ccccc3c3ccccc23)ccc1[O-] ZINC000009224206 569513195 /nfs/dbraw/zinc/51/31/95/569513195.db2.gz JFIBISRQTQFCMH-UHFFFAOYSA-N -1 3 429.472 5.199 50 5 IKBAHM CCOc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000009282295 569518644 /nfs/dbraw/zinc/51/86/44/569518644.db2.gz GWNAVMDWRQPCIC-UHFFFAOYSA-N -1 3 447.447 5.461 50 5 IKBAHM COc1ccc(Oc2c(C)[nH]nc2-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])cc1 ZINC000009282401 569518677 /nfs/dbraw/zinc/51/86/77/569518677.db2.gz DAURQQKWIUZXGI-UHFFFAOYSA-N -1 3 447.447 5.379 50 5 IKBAHM Cc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc([N+](=O)[O-])cc2)cc1C ZINC000009518407 569544094 /nfs/dbraw/zinc/54/40/94/569544094.db2.gz AFFGXDXWKGGDNK-UHFFFAOYSA-N -1 3 429.432 5.462 50 5 IKBAHM O=C(Nc1ccc(F)c(F)c1)c1oc2ccccc2c1[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009518390 569544115 /nfs/dbraw/zinc/54/41/15/569544115.db2.gz DFQMEBXNJZHHQN-UHFFFAOYSA-N -1 3 437.358 5.124 50 5 IKBAHM Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)cc(-c2nc3cc(Cl)ccc3o2)c1[O-] ZINC000009530817 569545081 /nfs/dbraw/zinc/54/50/81/569545081.db2.gz QIZRZPNXEPJYLZ-UHFFFAOYSA-N -1 3 437.839 5.631 50 5 IKBAHM Cc1cc2nc(-c3cc(NC(=O)COc4ccc([N+](=O)[O-])cc4)cc(C)c3[O-])oc2cc1C ZINC000012651604 525665038 /nfs/dbraw/zinc/66/50/38/525665038.db2.gz RTFUVKCICKECKI-UHFFFAOYSA-N -1 3 447.447 5.051 50 5 IKBAHM Cc1sc2[n-]c(C(Cl)=Cc3ccc(C)c([N+](=O)[O-])c3)nc(=O)c2c1-c1ccccc1 ZINC000096792783 556845411 /nfs/dbraw/zinc/84/54/11/556845411.db2.gz IJIUVLSARFFXIB-MHWRWJLKSA-N -1 3 437.908 6.326 50 5 IKBAHM COc1ccccc1Oc1c[nH]nc1-c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1[O-] ZINC000017208532 557038875 /nfs/dbraw/zinc/03/88/75/557038875.db2.gz LJXPHHDBGYELDK-UHFFFAOYSA-N -1 3 433.420 5.070 50 5 IKBAHM COC(=O)c1c([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc(C)c1-c1ccc(F)cc1 ZINC000000669101 557130551 /nfs/dbraw/zinc/13/05/51/557130551.db2.gz BZXJYTNUUXTXIX-UHFFFAOYSA-N -1 3 448.859 5.463 50 5 IKBAHM CC[C@@H](C)c1ccc2oc(-c3ccc(Cl)c([N-]C(=O)c4ccc([N+](=O)[O-])o4)c3)nc2c1 ZINC000001108911 568657960 /nfs/dbraw/zinc/65/79/60/568657960.db2.gz GPMSLGXGBZIWMW-GFCCVEGCSA-N -1 3 439.855 6.415 50 5 IKBAHM O=c1[n-]c(-c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)nc2sc3c(c21)CCCC3 ZINC000015835786 568841066 /nfs/dbraw/zinc/84/10/66/568841066.db2.gz ZOUUZKYBZOGKQB-UHFFFAOYSA-N -1 3 427.869 5.352 50 5 IKBAHM CCNc1nc2c3sc4nc(C(F)(F)F)cc(-c5ccco5)c4c3[n-]c(=O)c2s1 ZINC000036612850 569123739 /nfs/dbraw/zinc/12/37/39/569123739.db2.gz VCBAUMPCZSIWQJ-UHFFFAOYSA-N -1 3 436.440 5.870 50 5 IKBAHM CCOc1cc(-c2c3c(nc4ccc5ccccc5c42)CCC3)cc(Br)c1[O-] ZINC000002192190 569190679 /nfs/dbraw/zinc/19/06/79/569190679.db2.gz KLOOEIAZMYNQJJ-UHFFFAOYSA-N -1 3 434.333 6.411 50 5 IKBAHM Cc1ccc(N2C(=O)c3[n-]nc(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212897 569356309 /nfs/dbraw/zinc/35/63/09/569356309.db2.gz PVFDMRHVIFLGDP-QHCPKHFHSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1ccc(N2C(=O)c3n[n-]c(-c4ccc(Cl)cc4)c3[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000020212897 569356311 /nfs/dbraw/zinc/35/63/11/569356311.db2.gz PVFDMRHVIFLGDP-QHCPKHFHSA-N -1 3 444.878 5.697 50 5 IKBAHM Cc1onc(-c2ccccc2Cl)c1C(=O)[N-]c1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000020616416 569374572 /nfs/dbraw/zinc/37/45/72/569374572.db2.gz PGXMRYVEZZITAP-UHFFFAOYSA-N -1 3 433.851 6.131 50 5 IKBAHM CCOC(=O)c1c([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CC[C@H](CC)C2 ZINC000002744824 569419798 /nfs/dbraw/zinc/41/97/98/569419798.db2.gz DOHCVPFCVSPHOA-NSHDSACASA-N -1 3 436.917 5.254 50 5 IKBAHM CC(C)OC(=O)c1c([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])sc2c1CCCCC2 ZINC000002741657 569419897 /nfs/dbraw/zinc/41/98/97/569419897.db2.gz SAOKNIKCYILSQH-UHFFFAOYSA-N -1 3 436.917 5.396 50 5 IKBAHM Cc1ccc([C@H](C)Nc2ccc(S(=O)(=O)[N-]c3ccc(C)cc3C)cc2[N+](=O)[O-])o1 ZINC000008746731 569472855 /nfs/dbraw/zinc/47/28/55/569472855.db2.gz SFVSKQSDGSQOOQ-INIZCTEOSA-N -1 3 429.498 5.087 50 5 IKBAHM O=C(Nc1cccc(F)c1)c1ccc([N-]c2c3ccccc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000008974859 569492941 /nfs/dbraw/zinc/49/29/41/569492941.db2.gz ZZRCUPAYDCDRCV-UHFFFAOYSA-N -1 3 446.394 5.791 50 5 IKBAHM Cc1noc(-c2ccc(OCc3ccc([N+](=O)[O-])cc3)cc2[O-])c1-c1ccc(Cl)cc1 ZINC000009128745 569505479 /nfs/dbraw/zinc/50/54/79/569505479.db2.gz CVNUBXQHLIFTIC-UHFFFAOYSA-N -1 3 436.851 6.163 50 5 IKBAHM O=C(Nc1ccc(Cl)cc1)c1oc2ccccc2c1[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000009414124 569531951 /nfs/dbraw/zinc/53/19/51/569531951.db2.gz NWTCRBFGMZHYAE-UHFFFAOYSA-N -1 3 435.823 5.499 50 5 IKBAHM O=C([N-]c1nnc(SCc2ccc(Cl)c(Cl)c2)s1)c1ccc([N+](=O)[O-])cc1 ZINC000009600103 569551430 /nfs/dbraw/zinc/55/14/30/569551430.db2.gz YLGMREOHJDEMEO-UHFFFAOYSA-N -1 3 441.321 5.298 50 5 IKBAHM CC(=O)Nc1ccc2nc([N-]C(=O)c3sc4c(cccc4[N+](=O)[O-])c3Cl)sc2c1 ZINC000009482524 569582969 /nfs/dbraw/zinc/58/29/69/569582969.db2.gz ATGOFEXAYAKFLN-UHFFFAOYSA-N -1 3 446.897 5.283 50 5 IKBAHM