smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C/c1ccccc1[O-] ZINC000001735804 425586333 /nfs/dbraw/zinc/58/63/33/425586333.db2.gz ASXFFUYKEYLKAK-UKTHLTGXSA-N -1 3 310.265 2.645 40 5 DFBBHM O=C(Nc1cc(Cl)ccc1[O-])c1[nH]nc([N+](=O)[O-])c1Cl ZINC000017054133 182071966 /nfs/dbraw/zinc/07/19/66/182071966.db2.gz DMMQKCIRIMGCDE-UHFFFAOYSA-N -1 3 317.088 2.583 40 5 DFBBHM O=[N+]([O-])c1cc(Br)cc2n[n-]c(Br)c21 ZINC000014983656 285081991 /nfs/dbraw/zinc/08/19/91/285081991.db2.gz TZYBWPYNINSHJE-UHFFFAOYSA-N -1 3 320.928 2.996 40 5 DFBBHM O=[N+]([O-])c1cc(Br)cc2[n-]nc(Br)c21 ZINC000014983656 285081992 /nfs/dbraw/zinc/08/19/92/285081992.db2.gz TZYBWPYNINSHJE-UHFFFAOYSA-N -1 3 320.928 2.996 40 5 DFBBHM CC[C@](CO)(NCc1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1 ZINC000083469433 542502415 /nfs/dbraw/zinc/50/24/15/542502415.db2.gz ZCVNJBZXLDNCLQ-QGZVFWFLSA-N -1 3 316.357 2.688 40 5 DFBBHM Cc1ccc(NC(=O)c2c[n-]c3ccccc3c2=O)cc1[N+](=O)[O-] ZINC000000043504 425531767 /nfs/dbraw/zinc/53/17/67/425531767.db2.gz GYFRUKCMFMWFFZ-UHFFFAOYSA-N -1 3 323.308 2.997 40 5 DFBBHM Cc1ccc(NC(=O)c2cnc3ccccc3c2[O-])cc1[N+](=O)[O-] ZINC000000043504 425531770 /nfs/dbraw/zinc/53/17/70/425531770.db2.gz GYFRUKCMFMWFFZ-UHFFFAOYSA-N -1 3 323.308 2.997 40 5 DFBBHM O=c1[n-]n2c(=O)c3c4c(sc3nc2c2ccccc12)CCCC4 ZINC000005324071 285202085 /nfs/dbraw/zinc/20/20/85/285202085.db2.gz JESIUSBCNXTESC-UHFFFAOYSA-N -1 3 323.377 2.630 40 5 DFBBHM CC(C)C(=O)NC(=S)[N-]c1ccc(Cl)cc1[N+](=O)[O-] ZINC000008558173 425670945 /nfs/dbraw/zinc/67/09/45/425670945.db2.gz OLHKMTOMLHPJOT-UHFFFAOYSA-N -1 3 301.755 2.717 40 5 DFBBHM O=[N+]([O-])c1ccc(Sc2nnc(C(F)F)[n-]2)c([N+](=O)[O-])c1 ZINC000216903611 426561647 /nfs/dbraw/zinc/56/16/47/426561647.db2.gz GQQFQVPCWRGJBE-UHFFFAOYSA-N -1 3 317.233 2.710 40 5 DFBBHM O=[N+]([O-])c1ccc(Sc2nc(C(F)F)n[n-]2)c([N+](=O)[O-])c1 ZINC000216903611 426561650 /nfs/dbraw/zinc/56/16/50/426561650.db2.gz GQQFQVPCWRGJBE-UHFFFAOYSA-N -1 3 317.233 2.710 40 5 DFBBHM Cc1ccc([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000013938177 425763170 /nfs/dbraw/zinc/76/31/70/425763170.db2.gz DYMIIJNLLPBJBQ-LBPRGKRZSA-N -1 3 320.370 2.943 40 5 DFBBHM O=C1OC(c2ccc([N+](=O)[O-])cc2)=N/C1=C\c1ccccc1[O-] ZINC000001735805 425586300 /nfs/dbraw/zinc/58/63/00/425586300.db2.gz ASXFFUYKEYLKAK-LCYFTJDESA-N -1 3 310.265 2.645 40 5 DFBBHM CCOC(=O)c1cccc([N-]C(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000014291382 425771263 /nfs/dbraw/zinc/77/12/63/425771263.db2.gz RCPGQKHRIOCLOL-UHFFFAOYSA-N -1 3 304.258 2.617 40 5 DFBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccccc2F)c1 ZINC000216333825 426558976 /nfs/dbraw/zinc/55/89/76/426558976.db2.gz DYVYADSBKJGYSO-UHFFFAOYSA-N -1 3 310.306 2.676 40 5 DFBBHM O=[N+]([O-])c1cc2nc(NCc3ccccc3)[n-]c2cc1[N+](=O)[O-] ZINC000005531722 181254779 /nfs/dbraw/zinc/25/47/79/181254779.db2.gz SNEUDLXLKRUYSJ-UHFFFAOYSA-N -1 3 313.273 2.991 40 5 DFBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2cccc(F)c2)c1 ZINC000020045839 182184003 /nfs/dbraw/zinc/18/40/03/182184003.db2.gz VGXFJUDWAHZADY-UHFFFAOYSA-N -1 3 310.306 2.676 40 5 DFBBHM O=c1oc(-c2ccc([N+](=O)[O-])cc2)nc([O-])c1Cc1ccccc1 ZINC000019596962 182133368 /nfs/dbraw/zinc/13/33/68/182133368.db2.gz OSCYYJYBPNRPPV-UHFFFAOYSA-N -1 3 324.292 2.906 40 5 DFBBHM COc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc(OC)c1[O-] ZINC000408542428 257230371 /nfs/dbraw/zinc/23/03/71/257230371.db2.gz JJLNAXYGDGTZRZ-PLNGDYQASA-N -1 3 306.274 2.784 40 5 DFBBHM O=C(Nc1cccc([N+](=O)[O-])c1)c1c[n-]c2ccccc2c1=O ZINC000032643873 398534061 /nfs/dbraw/zinc/53/40/61/398534061.db2.gz DBPABDCWYILUGQ-UHFFFAOYSA-N -1 3 309.281 2.689 40 5 DFBBHM O=C(Nc1cccc([N+](=O)[O-])c1)c1cnc2ccccc2c1[O-] ZINC000032643873 398534062 /nfs/dbraw/zinc/53/40/62/398534062.db2.gz DBPABDCWYILUGQ-UHFFFAOYSA-N -1 3 309.281 2.689 40 5 DFBBHM O=C([N-]c1nnc(-c2ccc([N+](=O)[O-])cc2)s1)c1ccco1 ZINC000000207527 284440170 /nfs/dbraw/zinc/44/01/70/284440170.db2.gz QJVFOEZQEKFYFB-UHFFFAOYSA-N -1 3 316.298 2.959 40 5 DFBBHM COc1cccc2c([O-])c3c(=O)cc(OC)c(OC)c-3oc12 ZINC000014764330 278022922 /nfs/dbraw/zinc/02/29/22/278022922.db2.gz VXTZMXABRBBPJM-UHFFFAOYSA-N -1 3 302.282 2.678 40 5 biogenic,in-vitro DFBBHM COc1cccc2c(=O)c3c([O-])cc(OC)c(OC)c3oc12 ZINC000014764330 278022923 /nfs/dbraw/zinc/02/29/23/278022923.db2.gz VXTZMXABRBBPJM-UHFFFAOYSA-N -1 3 302.282 2.678 40 5 biogenic,in-vitro DFBBHM CC[C@@](CO)(NCc1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1 ZINC000083469436 542502374 /nfs/dbraw/zinc/50/23/74/542502374.db2.gz ZCVNJBZXLDNCLQ-KRWDZBQOSA-N -1 3 316.357 2.688 40 5 DFBBHM CCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(Cl)c2)s1 ZINC000000344498 425554035 /nfs/dbraw/zinc/55/40/35/425554035.db2.gz MNCZTGBULWQFAU-UHFFFAOYSA-N -1 3 312.738 2.914 40 5 DFBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCCc1ccccc1 ZINC000005682701 181272095 /nfs/dbraw/zinc/27/20/95/181272095.db2.gz DHCHTYYJYGTXDX-UHFFFAOYSA-N -1 3 320.370 2.506 40 5 DFBBHM Cc1c(NC(=O)c2c[n-]c3ccccc3c2=O)cccc1[N+](=O)[O-] ZINC000022233992 182314446 /nfs/dbraw/zinc/31/44/46/182314446.db2.gz HRMQMLCXEJKRBN-UHFFFAOYSA-N -1 3 323.308 2.997 40 5 DFBBHM Cc1c(NC(=O)c2cnc3ccccc3c2[O-])cccc1[N+](=O)[O-] ZINC000022233992 182314447 /nfs/dbraw/zinc/31/44/47/182314447.db2.gz HRMQMLCXEJKRBN-UHFFFAOYSA-N -1 3 323.308 2.997 40 5 DFBBHM COc1cccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000020452071 182218788 /nfs/dbraw/zinc/21/87/88/182218788.db2.gz SBHCGTCKINDRJN-UHFFFAOYSA-N -1 3 322.342 2.545 40 5 DFBBHM COc1ccc(Sc2nnc(C(F)(F)F)[n-]2)c([N+](=O)[O-])c1 ZINC000078406546 426169456 /nfs/dbraw/zinc/16/94/56/426169456.db2.gz IXBHULBEINBTMK-UHFFFAOYSA-N -1 3 320.252 2.892 40 5 DFBBHM COc1ccc(Sc2nc(C(F)(F)F)n[n-]2)c([N+](=O)[O-])c1 ZINC000078406546 426169458 /nfs/dbraw/zinc/16/94/58/426169458.db2.gz IXBHULBEINBTMK-UHFFFAOYSA-N -1 3 320.252 2.892 40 5 DFBBHM Cc1cc([O-])ccc1NC(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000005697835 181273596 /nfs/dbraw/zinc/27/35/96/181273596.db2.gz SOJIHCAAEQKRCB-UHFFFAOYSA-N -1 3 317.257 2.769 40 5 DFBBHM O=[N+]([O-])c1cc2n[n-]c(Br)c2c(Br)c1 ZINC000014983664 280360831 /nfs/dbraw/zinc/36/08/31/280360831.db2.gz RNSYHOBEIRWXOE-UHFFFAOYSA-N -1 3 320.928 2.996 40 5 DFBBHM CC(C)Cc1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000005384347 181237380 /nfs/dbraw/zinc/23/73/80/181237380.db2.gz MLWSJFXAKHKOMY-UHFFFAOYSA-N -1 3 306.347 2.897 40 5 DFBBHM O=C([N-]c1cc([N+](=O)[O-])ccc1F)S(=O)(=O)c1ccccc1 ZINC000005737809 181279392 /nfs/dbraw/zinc/27/93/92/181279392.db2.gz BFBDDURARQTXCU-UHFFFAOYSA-N -1 3 324.289 2.740 40 5 DFBBHM O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1cccnc1 ZINC000006694555 181370931 /nfs/dbraw/zinc/37/09/31/181370931.db2.gz WSPWYAZJAISGNK-UHFFFAOYSA-N -1 3 300.299 2.799 40 5 DFBBHM O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1cccnc1 ZINC000006694555 181370933 /nfs/dbraw/zinc/37/09/33/181370933.db2.gz WSPWYAZJAISGNK-UHFFFAOYSA-N -1 3 300.299 2.799 40 5 DFBBHM CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])c(C)c2)s1 ZINC000040969940 183152974 /nfs/dbraw/zinc/15/29/74/183152974.db2.gz BAHPHOYZADYDIX-UHFFFAOYSA-N -1 3 310.360 2.729 40 5 DFBBHM C[C@@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000016091283 182033212 /nfs/dbraw/zinc/03/32/12/182033212.db2.gz GZVCVJIIHYNKNV-LBPRGKRZSA-N -1 3 320.370 2.677 40 5 DFBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1nnc(-c2ccco2)[n-]1 ZINC000409274598 257220076 /nfs/dbraw/zinc/22/00/76/257220076.db2.gz QCGRITOIYOFENJ-UHFFFAOYSA-N -1 3 316.298 2.937 40 5 DFBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccco2)n[n-]1 ZINC000409274598 257220077 /nfs/dbraw/zinc/22/00/77/257220077.db2.gz QCGRITOIYOFENJ-UHFFFAOYSA-N -1 3 316.298 2.937 40 5 DFBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1n[n-]c(-c2ccco2)n1 ZINC000409274598 257220079 /nfs/dbraw/zinc/22/00/79/257220079.db2.gz QCGRITOIYOFENJ-UHFFFAOYSA-N -1 3 316.298 2.937 40 5 DFBBHM COc1c([N+](=O)[O-])cc([N-]C(=O)c2cccs2)cc1[N+](=O)[O-] ZINC000008560876 425671523 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Cc1ccc([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000013938176 425761995 /nfs/dbraw/zinc/76/19/95/425761995.db2.gz DYMIIJNLLPBJBQ-GFCCVEGCSA-N -1 3 320.370 2.943 40 5 DFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1c[n-]c2ccccc2c1=O ZINC000022233986 182313971 /nfs/dbraw/zinc/31/39/71/182313971.db2.gz ZIDGANKLRQWNNT-UHFFFAOYSA-N -1 3 323.308 2.997 40 5 DFBBHM Cc1ccc([N+](=O)[O-])cc1NC(=O)c1cnc2ccccc2c1[O-] ZINC000022233986 182313974 /nfs/dbraw/zinc/31/39/74/182313974.db2.gz ZIDGANKLRQWNNT-UHFFFAOYSA-N -1 3 323.308 2.997 40 5 DFBBHM C[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(F)cc1 ZINC000023994267 182371094 /nfs/dbraw/zinc/37/10/94/182371094.db2.gz AVTXFAAHUCOQKI-JTQLQIEISA-N -1 3 324.333 2.773 40 5 DFBBHM C[C@H](C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000016091284 182032965 /nfs/dbraw/zinc/03/29/65/182032965.db2.gz GZVCVJIIHYNKNV-GFCCVEGCSA-N -1 3 320.370 2.677 40 5 DFBBHM