smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(C[NH+]2CCSCC2)s1 ZINC000019536781 343271637 /nfs/dbraw/zinc/27/16/37/343271637.db2.gz KDEXSFJUFTYGEA-UHFFFAOYSA-N 1 2 244.341 2.205 50 5 BEBALO Cc1cc(-n2cc[nH+]c2)ccc1[N+](=O)[O-] ZINC000034300629 346244910 /nfs/dbraw/zinc/24/49/10/346244910.db2.gz HYTUDPOPONCSCM-UHFFFAOYSA-N 1 2 203.201 2.089 50 5 BEBALO O=[N+]([O-])c1ccc(-n2cc[nH+]c2)c(Cl)c1 ZINC000004632149 343717960 /nfs/dbraw/zinc/71/79/60/343717960.db2.gz KOTLGSKWTAGNAD-UHFFFAOYSA-N 1 2 223.619 2.434 50 5 BEBALO O=[N+]([O-])c1cc(-c2c[nH]c[nH+]2)ccc1F ZINC000003888458 372084540 /nfs/dbraw/zinc/08/45/40/372084540.db2.gz ZOADEDCOQAVFBO-UHFFFAOYSA-N 1 2 207.164 2.124 50 5 BEBALO Cc1[nH+]c(-c2cccc([N+](=O)[O-])c2)cn1C ZINC000004677608 384074179 /nfs/dbraw/zinc/07/41/79/384074179.db2.gz HXIGYDSFZCACDU-UHFFFAOYSA-N 1 2 217.228 2.304 50 5 BEBALO Cc1cc2c3ccccc3oc(=O)c2c(N)[nH+]1 ZINC000013116032 178283055 /nfs/dbraw/zinc/28/30/55/178283055.db2.gz IBYKUFVAOHGLRZ-UHFFFAOYSA-N 1 2 226.235 2.232 50 5 BEBALO CCOc1ccc(Cn2cc[nH+]c2)cc1[N+](=O)[O-] ZINC000000122006 344556135 /nfs/dbraw/zinc/55/61/35/344556135.db2.gz VWJRFASAMZIYPI-UHFFFAOYSA-N 1 2 247.254 2.238 50 5 BEBALO Cc1cccc(NCCn2cc[nH+]c2)c1[N+](=O)[O-] ZINC000195572311 179147303 /nfs/dbraw/zinc/14/73/03/179147303.db2.gz PWAWJLWAWKFYMY-UHFFFAOYSA-N 1 2 246.270 2.212 50 5 BEBALO O=[N+]([O-])c1cc(Cl)ccc1-n1cc[nH+]c1 ZINC000004632437 343717973 /nfs/dbraw/zinc/71/79/73/343717973.db2.gz QNLKISPTZOYPAN-UHFFFAOYSA-N 1 2 223.619 2.434 50 5 BEBALO CC[N@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000089960860 388376873 /nfs/dbraw/zinc/37/68/73/388376873.db2.gz FLSSBODPPBCLIR-UHFFFAOYSA-N 1 2 212.224 2.186 50 5 BEBALO CC[N@@H+](C)Cc1c(F)cccc1[N+](=O)[O-] ZINC000089960860 388376876 /nfs/dbraw/zinc/37/68/76/388376876.db2.gz FLSSBODPPBCLIR-UHFFFAOYSA-N 1 2 212.224 2.186 50 5 BEBALO C[NH2+]Cc1nc(C)c(-c2cccc([N+](=O)[O-])c2)[nH]1 ZINC000036877208 173395019 /nfs/dbraw/zinc/39/50/19/173395019.db2.gz IINAFRPXRRVLDN-UHFFFAOYSA-N 1 2 246.270 2.013 50 5 BEBALO CCOc1ccc(-c2c[nH]c[nH+]2)cc1[N+](=O)[O-] ZINC000006493509 342778476 /nfs/dbraw/zinc/77/84/76/342778476.db2.gz VUSXUVBUUOISDH-UHFFFAOYSA-N 1 2 233.227 2.384 50 5 BEBALO CCOc1cc(Cn2cc[nH+]c2)ccc1[N+](=O)[O-] ZINC000276856142 388742812 /nfs/dbraw/zinc/74/28/12/388742812.db2.gz FRSXFUFRRTWBMX-UHFFFAOYSA-N 1 2 247.254 2.238 50 5 BEBALO O=[N+]([O-])c1cc(C[NH+]2CCCCC2)ccc1O ZINC000004986344 344883005 /nfs/dbraw/zinc/88/30/05/344883005.db2.gz JRKBMNFGGHIIOJ-UHFFFAOYSA-N 1 2 236.271 2.286 50 5 BEBALO C[NH+](C)/C=C/c1c([N+](=O)[O-])cccc1[N+](=O)[O-] ZINC000071775454 172351347 /nfs/dbraw/zinc/35/13/47/172351347.db2.gz FTGPISCZYQYHPV-VOTSOKGWSA-N 1 2 237.215 2.035 50 5 BEBALO O=[N+]([O-])c1cccc(OCCCn2cc[nH+]c2)c1 ZINC000004842689 344511307 /nfs/dbraw/zinc/51/13/07/344511307.db2.gz MTNZQGCUWNZGOW-UHFFFAOYSA-N 1 2 247.254 2.260 50 5 BEBALO O=[N+]([O-])c1ccc(-c2cn3c([nH+]2)CCC3)cc1 ZINC000000493944 346871347 /nfs/dbraw/zinc/87/13/47/346871347.db2.gz YJEUKSXNJPGTOE-UHFFFAOYSA-N 1 2 229.239 2.405 50 5 BEBALO O=C(C[NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000057497429 387007264 /nfs/dbraw/zinc/00/72/64/387007264.db2.gz HBJLNFURFVAXTF-UHFFFAOYSA-N 1 2 248.282 2.263 50 5 BEBALO CNc1ccc(Nc2ncccc2[N+](=O)[O-])c[nH+]1 ZINC000042739672 388111704 /nfs/dbraw/zinc/11/17/04/388111704.db2.gz LJHLSNCNMDOMLT-UHFFFAOYSA-N 1 2 245.242 2.170 50 5 BEBALO O=[N+]([O-])c1ccc(-c2c[nH+]c3n2CCC3)cc1 ZINC000000494247 342688906 /nfs/dbraw/zinc/68/89/06/342688906.db2.gz OTVPAGFWJLSHIM-UHFFFAOYSA-N 1 2 229.239 2.405 50 5 BEBALO O=[N+]([O-])c1ccc(OCCCn2cc[nH+]c2)cc1 ZINC000039425617 387693448 /nfs/dbraw/zinc/69/34/48/387693448.db2.gz GYVYWAUONFWZDV-UHFFFAOYSA-N 1 2 247.254 2.260 50 5 BEBALO O=[N+]([O-])c1ccc(CCOCc2[nH]cc[nH+]2)cc1 ZINC000095990976 388801862 /nfs/dbraw/zinc/80/18/62/388801862.db2.gz WQJSRMVKXLQICF-UHFFFAOYSA-N 1 2 247.254 2.077 50 5 BEBALO O=[N+]([O-])c1ccc(Cl)cc1-n1cc[nH+]c1 ZINC000010231816 370598506 /nfs/dbraw/zinc/59/85/06/370598506.db2.gz STRGYAXBWTXYMH-UHFFFAOYSA-N 1 2 223.619 2.434 50 5 BEBALO O=[N+]([O-])c1c2cccnc2ccc1-n1cc[nH+]c1 ZINC000111551620 388660835 /nfs/dbraw/zinc/66/08/35/388660835.db2.gz WMQOEBQHKAYJDM-UHFFFAOYSA-N 1 2 240.222 2.329 50 5 BEBALO Cc1cc2nc(C)n3c4ccccc4[nH+]c3n2n1 ZINC000000535211 178301187 /nfs/dbraw/zinc/30/11/87/178301187.db2.gz MDOVTGYACZMLDF-UHFFFAOYSA-N 1 2 237.266 2.147 50 5 BEBALO Cc1ccc(OCCn2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000000312040 188099623 /nfs/dbraw/zinc/09/96/23/188099623.db2.gz PANVGCXRYUEUGE-UHFFFAOYSA-N 1 2 247.254 2.179 50 5 BEBALO Cc1ccc([N+](=O)[O-])c(OCCn2cc[nH+]c2)c1 ZINC000004842044 344511592 /nfs/dbraw/zinc/51/15/92/344511592.db2.gz LGVCLORWXCLSOG-UHFFFAOYSA-N 1 2 247.254 2.179 50 5 BEBALO O=[N+]([O-])c1ccc(CCn2cc[nH+]c2)cc1 ZINC000004025449 411492128 /nfs/dbraw/zinc/49/21/28/411492128.db2.gz HCPMKJOVCNZGSD-UHFFFAOYSA-N 1 2 217.228 2.034 50 5 in-vivo BEBALO O=[N+]([O-])c1cccc2ccc(-n3cc[nH+]c3)nc21 ZINC000000456645 345781894 /nfs/dbraw/zinc/78/18/94/345781894.db2.gz NDMJXXGOLLYBNC-UHFFFAOYSA-N 1 2 240.222 2.329 50 5 BEBALO O=[N+]([O-])c1cccc(Cl)c1-n1cc[nH+]c1 ZINC000012396455 370863369 /nfs/dbraw/zinc/86/33/69/370863369.db2.gz DNNPDLCUXNJETR-UHFFFAOYSA-N 1 2 223.619 2.434 50 5 BEBALO CNc1ccc(Nc2ccc([N+](=O)[O-])cn2)c[nH+]1 ZINC000042739435 388111390 /nfs/dbraw/zinc/11/13/90/388111390.db2.gz NCUMVALQMQRFNX-UHFFFAOYSA-N 1 2 245.242 2.170 50 5 BEBALO