smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)c1noc(-c2ccc([N+](=O)[O-])c(O)c2)n1 ZINC000097102715 384358726 /nfs/dbraw/zinc/35/87/26/384358726.db2.gz NSIHMQKOBYOBQO-UHFFFAOYSA-N 0 2 249.226 2.474 50 5 BEBALN CC(=O)c1cc(Cl)cc([N+](=O)[O-])c1O ZINC000000056938 384445620 /nfs/dbraw/zinc/44/56/20/384445620.db2.gz IUNBIQBAYUBIFD-UHFFFAOYSA-N 0 2 215.592 2.156 50 5 BEBALN O=Cc1ccc(-c2ccc(O)c([N+](=O)[O-])c2)o1 ZINC000032256529 388393522 /nfs/dbraw/zinc/39/35/22/388393522.db2.gz ZDEXCJDRCDYNDC-UHFFFAOYSA-N 0 2 233.179 2.373 50 5 BEBALN CC(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1O ZINC000002573984 166444744 /nfs/dbraw/zinc/44/47/44/166444744.db2.gz UQVHWGGRXQWGGY-UHFFFAOYSA-N 0 2 229.619 2.465 50 5 BEBALN CN(C)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000007023208 172561076 /nfs/dbraw/zinc/56/10/76/172561076.db2.gz WIMREYFCEAFIOB-UHFFFAOYSA-N 0 2 200.625 2.314 50 5 BEBALN COc1cc([N+](=O)[O-])cc(Br)c1O ZINC000116172845 370742809 /nfs/dbraw/zinc/74/28/09/370742809.db2.gz ZVPTYZWBPLCFSO-UHFFFAOYSA-N 0 2 248.032 2.072 50 5 BEBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccco1 ZINC000034697137 182349799 /nfs/dbraw/zinc/34/97/99/182349799.db2.gz FVDCQXLTAFFROR-UHFFFAOYSA-N 0 2 248.194 2.146 50 5 BEBALN CCc1cc(C(C)=O)c(O)c([N+](=O)[O-])c1 ZINC000002573985 171756202 /nfs/dbraw/zinc/75/62/02/171756202.db2.gz HRSNNEAZJXNKEX-UHFFFAOYSA-N 0 2 209.201 2.065 50 5 BEBALN Cc1c(Br)c(O)ccc1[N+](=O)[O-] ZINC000001507294 355897519 /nfs/dbraw/zinc/89/75/19/355897519.db2.gz HTUNRWSWIRFPQX-UHFFFAOYSA-N 0 2 232.033 2.371 50 5 BEBALN O=[N+]([O-])c1ccc(O)cc1Br ZINC000035636647 358009367 /nfs/dbraw/zinc/00/93/67/358009367.db2.gz SZYVPWPBRABKAB-UHFFFAOYSA-N 0 2 218.006 2.063 50 5 in-vitro BEBALN O=[N+]([O-])c1ccc(C(F)(F)F)c(O)c1 ZINC000091366454 384123938 /nfs/dbraw/zinc/12/39/38/384123938.db2.gz MAYPOULSOMISHH-UHFFFAOYSA-N 0 2 207.107 2.319 50 5 BEBALN O=[N+]([O-])c1cc(O)c(F)cc1Br ZINC000077028225 388672814 /nfs/dbraw/zinc/67/28/14/388672814.db2.gz FCGBLTVXZYYMCD-UHFFFAOYSA-N 0 2 235.996 2.202 50 5 BEBALN O=[N+]([O-])c1ccc(O)cc1C(F)(F)F ZINC000035052112 343283694 /nfs/dbraw/zinc/28/36/94/343283694.db2.gz ZEFMBAFMCSYJOO-UHFFFAOYSA-N 0 2 207.107 2.319 50 5 BEBALN CCCC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000036342664 360943367 /nfs/dbraw/zinc/94/33/67/360943367.db2.gz ZENYDWLVVQXHOW-UHFFFAOYSA-N 0 2 224.216 2.039 50 5 BEBALN O=[N+]([O-])c1cccc(O)c1C(F)(F)F ZINC000097212627 384502451 /nfs/dbraw/zinc/50/24/51/384502451.db2.gz LAMAMUQIIAELJR-UHFFFAOYSA-N 0 2 207.107 2.319 50 5 BEBALN CN(C)c1ccc([N+](=O)[O-])c2cnccc21 ZINC000012558500 172561350 /nfs/dbraw/zinc/56/13/50/172561350.db2.gz NLNZMACXCHOKIW-UHFFFAOYSA-N 0 2 217.228 2.209 50 5 BEBALN O=[N+]([O-])c1cc(OC(F)(F)F)ccc1O ZINC000036533630 487762355 /nfs/dbraw/zinc/76/23/55/487762355.db2.gz FNQAEUBXLFDRKW-UHFFFAOYSA-N 0 2 223.106 2.199 50 5 BEBALN Cc1cc(O)c(Br)cc1[N+](=O)[O-] ZINC000081947204 178194220 /nfs/dbraw/zinc/19/42/20/178194220.db2.gz BCDDQHXDORNHMC-UHFFFAOYSA-N 0 2 232.033 2.371 50 5 BEBALN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccoc1 ZINC000089531478 182349556 /nfs/dbraw/zinc/34/95/56/182349556.db2.gz GQFTWIOIDCRDAX-UHFFFAOYSA-N 0 2 248.194 2.146 50 5 BEBALN O=[N+]([O-])c1ccc(O)c(C(F)(F)F)c1 ZINC000032914724 182937850 /nfs/dbraw/zinc/93/78/50/182937850.db2.gz GWGZFNRFNIXCGH-UHFFFAOYSA-N 0 2 207.107 2.319 50 5 BEBALN Cc1c(Br)ccc(O)c1[N+](=O)[O-] ZINC000039392141 398329569 /nfs/dbraw/zinc/32/95/69/398329569.db2.gz HXNNJFUSAYWUFT-UHFFFAOYSA-N 0 2 232.033 2.371 50 5 BEBALN O=[N+]([O-])c1cc(O)c(F)c(C(F)(F)F)c1 ZINC000261493461 384330872 /nfs/dbraw/zinc/33/08/72/384330872.db2.gz BPFVFQDUZGXKNH-UHFFFAOYSA-N 0 2 225.097 2.458 50 5 BEBALN O=[N+]([O-])c1cc(Br)ccc1O ZINC000036377933 388020687 /nfs/dbraw/zinc/02/06/87/388020687.db2.gz CUTFAPGINUFNQM-UHFFFAOYSA-N 0 2 218.006 2.063 50 5 BEBALN O=[N+]([O-])c1c(O)cccc1C(F)(F)F ZINC000063110848 487601420 /nfs/dbraw/zinc/60/14/20/487601420.db2.gz KLWSGZHZNIOCPO-UHFFFAOYSA-N 0 2 207.107 2.319 50 5 BEBALN O=[N+]([O-])c1c(O)cccc1Br ZINC000016125291 342906650 /nfs/dbraw/zinc/90/66/50/342906650.db2.gz AUORDBJGOHYGKR-UHFFFAOYSA-N 0 2 218.006 2.063 50 5 BEBALN O=[N+]([O-])c1cccc(O)c1Br ZINC000007023433 361176927 /nfs/dbraw/zinc/17/69/27/361176927.db2.gz HRVRWIBVVHOHNN-UHFFFAOYSA-N 0 2 218.006 2.063 50 5 BEBALN O=[N+]([O-])c1ccc(C(F)(F)F)cc1O ZINC000091682326 388643487 /nfs/dbraw/zinc/64/34/87/388643487.db2.gz FVKYLHATVWKUMW-UHFFFAOYSA-N 0 2 207.107 2.319 50 5 BEBALN O=[N+]([O-])c1cc(C(F)(F)F)ccc1O ZINC000000156016 344569208 /nfs/dbraw/zinc/56/92/08/344569208.db2.gz XZEDEVRSUANQEM-UHFFFAOYSA-N 0 2 207.107 2.319 50 5 BEBALN Cc1cc(Br)cc([N+](=O)[O-])c1O ZINC000062152887 385069192 /nfs/dbraw/zinc/06/91/92/385069192.db2.gz KWNYDIOUTKEIFL-UHFFFAOYSA-N 0 2 232.033 2.371 50 5 BEBALN O=[N+]([O-])c1ccc(Br)cc1O ZINC000095079338 388757467 /nfs/dbraw/zinc/75/74/67/388757467.db2.gz DTWHNSNSUBKGTC-UHFFFAOYSA-N 0 2 218.006 2.063 50 5 in-vitro BEBALN O=[N+]([O-])c1ccc(Br)c(O)c1 ZINC000091682324 388643847 /nfs/dbraw/zinc/64/38/47/388643847.db2.gz KNJNITQHVLIWBN-UHFFFAOYSA-N 0 2 218.006 2.063 50 5 BEBALN Cc1cc(O)c([N+](=O)[O-])cc1Br ZINC000066325569 178197579 /nfs/dbraw/zinc/19/75/79/178197579.db2.gz DNYRLBZBDGVLHF-UHFFFAOYSA-N 0 2 232.033 2.371 50 5 BEBALN Cc1cc([N+](=O)[O-])c(O)cc1Br ZINC000062152886 178269873 /nfs/dbraw/zinc/26/98/73/178269873.db2.gz GFMIIMRPQYYMLY-UHFFFAOYSA-N 0 2 232.033 2.371 50 5 BEBALN O=[N+]([O-])c1cc2nc(Cl)[nH]c2cc1[N+](=O)[O-] ZINC000004963951 344864727 /nfs/dbraw/zinc/86/47/27/344864727.db2.gz LPHPDNLKJSQDQG-UHFFFAOYSA-N 0 2 242.578 2.033 50 5 BEBALN O=[N+]([O-])c1cc(O)c(Br)cc1F ZINC000016159351 356815833 /nfs/dbraw/zinc/81/58/33/356815833.db2.gz NVNFKCCUJKPLLT-UHFFFAOYSA-N 0 2 235.996 2.202 50 5 BEBALN O=[N+]([O-])c1ccc(O)c(-c2cccnc2)c1 ZINC000040457348 373274930 /nfs/dbraw/zinc/27/49/30/373274930.db2.gz RRPRRUOQKACXIE-UHFFFAOYSA-N 0 2 216.196 2.362 50 5 BEBALN O=[N+]([O-])c1ccc(O)cc1/C=C/c1ccncn1 ZINC000157298333 384322035 /nfs/dbraw/zinc/32/20/35/384322035.db2.gz OFAOXPBXCRWOPV-OWOJBTEDSA-N 0 2 243.222 2.261 50 5 BEBALN