smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CC(c2ccccc2)=NN1c1ccncc1[N+](=O)[O-] ZINC000016478025 361489280 /nfs/dbraw/zinc/48/92/80/361489280.db2.gz DCAJNHWUDNULDP-UHFFFAOYSA-N 0 2 282.259 2.131 40 5 CEBBLN O=c1cc(-c2ccccc2)[nH]n1-c1ccncc1[N+](=O)[O-] ZINC000016478025 361489282 /nfs/dbraw/zinc/48/92/82/361489282.db2.gz DCAJNHWUDNULDP-UHFFFAOYSA-N 0 2 282.259 2.131 40 5 CEBBLN Cc1cc(O)c([N+](=O)[O-])cc1I ZINC000097447202 301369777 /nfs/dbraw/zinc/36/97/77/301369777.db2.gz YCUPWCTWGYUTPA-UHFFFAOYSA-N 0 2 279.033 2.213 40 5 CEBBLN COc1c(Br)cc([N+](=O)[O-])c(O)c1C(C)=O ZINC000001695750 361217642 /nfs/dbraw/zinc/21/76/42/361217642.db2.gz FSDPWNYTSUICQP-UHFFFAOYSA-N 0 2 290.069 2.274 40 5 CEBBLN CCCO[C@H](C[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000001727687 361219622 /nfs/dbraw/zinc/21/96/22/361219622.db2.gz XROSRXGLXQCMGS-RXMQYKEDSA-N 0 2 250.509 2.429 40 5 CEBBLN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2c[nH]c3ccccc23)[nH]1 ZINC000003997930 361295459 /nfs/dbraw/zinc/29/54/59/361295459.db2.gz NNYBAUSTLGTEJW-AATRIKPKSA-N 0 2 298.258 2.448 40 5 CEBBLN CC(C)(C)C(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000037089040 361895667 /nfs/dbraw/zinc/89/56/67/361895667.db2.gz BAYNYTRCAUYHDN-UHFFFAOYSA-N 0 2 297.336 2.160 40 5 CEBBLN O=c1c2ccccc2nc(-c2cccc([N+](=O)[O-])c2)n1O ZINC000001591189 361209973 /nfs/dbraw/zinc/20/99/73/361209973.db2.gz RAZQHGQZUWOGQY-UHFFFAOYSA-N 0 2 283.243 2.209 40 5 CEBBLN O=[N+]([O-])C[C@H](OCCCCCO)C(Cl)(Cl)Cl ZINC000001557950 534878224 /nfs/dbraw/zinc/87/82/24/534878224.db2.gz BNFPJUHBXNVCHM-ZETCQYMHSA-N 0 2 294.562 2.181 40 5 CEBBLN Cc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])c(C)c1 ZINC000033761096 343418149 /nfs/dbraw/zinc/41/81/49/343418149.db2.gz FIFAZQGKMWVQJM-AATRIKPKSA-N 0 2 287.275 2.171 40 5 CEBBLN CCN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2O)C1=O ZINC000409076009 375518276 /nfs/dbraw/zinc/51/82/76/375518276.db2.gz WJAODYBAGIAQIB-RMKNXTFCSA-N 0 2 294.288 2.357 40 5 CEBBLN CCCCC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000014257534 361455540 /nfs/dbraw/zinc/45/55/40/361455540.db2.gz JQYBUXZRAWEUSZ-UHFFFAOYSA-N 0 2 297.336 2.304 40 5 CEBBLN CCCO[C@@H](C[N+](=O)[O-])C(Cl)(Cl)Cl ZINC000005555377 170112899 /nfs/dbraw/zinc/11/28/99/170112899.db2.gz XROSRXGLXQCMGS-YFKPBYRVSA-N 0 2 250.509 2.429 40 5 CEBBLN Cc1cn(Cc2ccccc2Cl)c(=O)c([N+](=O)[O-])c1O ZINC000199864296 333181666 /nfs/dbraw/zinc/18/16/66/333181666.db2.gz HCIVLBXSHMWZGL-UHFFFAOYSA-N 0 2 294.694 2.472 40 5 CEBBLN CC(C)(C)C(=O)OCc1ccc([N+](=O)[O-])c(O)c1 ZINC000085223619 363833612 /nfs/dbraw/zinc/83/36/12/363833612.db2.gz ZZICZUSDFRAIAP-UHFFFAOYSA-N 0 2 253.254 2.390 40 5 CEBBLN CC(C)CC(=O)NC(=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000036532265 361848494 /nfs/dbraw/zinc/84/84/94/361848494.db2.gz YNWUKUXXOZCPIU-UHFFFAOYSA-N 0 2 297.336 2.160 40 5 CEBBLN Cc1noc(C)c1S(=O)(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000007053274 170264348 /nfs/dbraw/zinc/26/43/48/170264348.db2.gz TUNMFMYDTHIEFJ-UHFFFAOYSA-N 0 2 297.292 2.000 40 5 CEBBLN Cc1cc(-c2csc(N)n2)c(O)c([N+](=O)[O-])c1 ZINC000019593592 301034327 /nfs/dbraw/zinc/03/43/27/301034327.db2.gz JURADKCGRFKLDO-UHFFFAOYSA-N 0 2 251.267 2.315 40 5 CEBBLN O=[N+]([O-])C[C@@H](OCCCCCO)C(Cl)(Cl)Cl ZINC000002031761 361225851 /nfs/dbraw/zinc/22/58/51/361225851.db2.gz BNFPJUHBXNVCHM-SSDOTTSWSA-N 0 2 294.562 2.181 40 5 CEBBLN CC(C)(C)OC(=O)n1[nH]c(=O)c2cc([N+](=O)[O-])ccc21 ZINC000089195673 278458936 /nfs/dbraw/zinc/45/89/36/278458936.db2.gz WHHNBIREZAUGLJ-UHFFFAOYSA-N 0 2 279.252 2.021 40 5 CEBBLN O=C([O-])c1cc(Oc2cccc([N+](=O)[O-])c2)cc[nH+]1 ZINC000038080322 174090095 /nfs/dbraw/zinc/09/00/95/174090095.db2.gz SCJALURAVYTOIX-UHFFFAOYSA-N 0 2 260.205 2.480 40 5 CEBBLN CCOC(=O)c1cc(Br)cc([N+](=O)[O-])c1O ZINC000044200593 175153766 /nfs/dbraw/zinc/15/37/66/175153766.db2.gz SNQAPIZRHVIGJD-UHFFFAOYSA-N 0 2 290.069 2.240 40 5 CEBBLN O=C1CC(c2ccccc2)=NN1c1ncccc1[N+](=O)[O-] ZINC000016478007 361488677 /nfs/dbraw/zinc/48/86/77/361488677.db2.gz PMHWCEWLSBXRHJ-UHFFFAOYSA-N 0 2 282.259 2.131 40 5 CEBBLN O=[N+]([O-])c1cccc(NS(=O)(=O)c2cccs2)c1 ZINC000000249005 169586562 /nfs/dbraw/zinc/58/65/62/169586562.db2.gz XAONCQPPIVBVIO-UHFFFAOYSA-N 0 2 284.318 2.457 40 5 CEBBLN O=c1[nH]cc(Br)c(Cl)c1[N+](=O)[O-] ZINC000098175531 304798444 /nfs/dbraw/zinc/79/84/44/304798444.db2.gz YYNGSQUDIJQFAY-UHFFFAOYSA-N 0 2 253.439 2.111 40 5 CEBBLN