smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccccc1Nc1[n-]cnc(=NNc2ccccc2)c1[N+](=O)[O-] ZINC000040587045 205073687 /nfs/dbraw/zinc/07/36/87/205073687.db2.gz SJPOCHIFSJUJQW-UHFFFAOYSA-N -1 3 350.382 4.130 10 5 FIBEHM CN(c1ccccc1)c1ncnc([N-]c2ccc(F)cc2F)c1[N+](=O)[O-] ZINC000040625592 205073876 /nfs/dbraw/zinc/07/38/76/205073876.db2.gz ZGDNQADAICLOJZ-UHFFFAOYSA-N -1 3 357.320 4.175 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2cccc(Cl)c2Cl)ncnc1N1CCCC1 ZINC000040609049 205074382 /nfs/dbraw/zinc/07/43/82/205074382.db2.gz CKRGPTNMTNFJQE-UHFFFAOYSA-N -1 3 354.197 4.035 10 5 FIBEHM O=[N+]([O-])c1c(NCc2ccccc2Cl)[n-]cnc1=NNc1ccccc1 ZINC000040624749 205074000 /nfs/dbraw/zinc/07/40/00/205074000.db2.gz PAFRZNGTNMAPTR-UHFFFAOYSA-N -1 3 370.800 4.089 10 5 FIBEHM Cc1ccc(Nc2ncnc([N-]c3ccc(F)cc3F)c2[N+](=O)[O-])cc1 ZINC000040649008 205075909 /nfs/dbraw/zinc/07/59/09/205075909.db2.gz KBWQGNSQNCZERE-UHFFFAOYSA-N -1 3 357.320 4.459 10 5 FIBEHM O=[N+]([O-])c1c(Nc2ccc(Cl)cc2)[n-]cnc1=NNc1ccccc1 ZINC000040624483 205074481 /nfs/dbraw/zinc/07/44/81/205074481.db2.gz CESRFMQEWZPYRH-UHFFFAOYSA-N -1 3 356.773 4.221 10 5 FIBEHM O=[N+]([O-])c1c(NCc2ccc(Cl)cc2)[n-]cnc1=NNc1ccccc1 ZINC000040624538 205074539 /nfs/dbraw/zinc/07/45/39/205074539.db2.gz ORXXWRUYWZWDJT-UHFFFAOYSA-N -1 3 370.800 4.089 10 5 FIBEHM Cc1ccc2cccc([N-]c3ncnc(NC(C)(C)C)c3[N+](=O)[O-])c2n1 ZINC000040581657 205072572 /nfs/dbraw/zinc/07/25/72/205072572.db2.gz UVPIICSYXOZALR-UHFFFAOYSA-N -1 3 352.398 4.195 10 5 FIBEHM O=[N+]([O-])c1c(Nc2cccc(Cl)c2)[n-]cnc1=NNc1ccccc1 ZINC000040624471 205074371 /nfs/dbraw/zinc/07/43/71/205074371.db2.gz AFLOGOHRDWFUKY-UHFFFAOYSA-N -1 3 356.773 4.221 10 5 FIBEHM CC(C)c1ccc(Oc2ncnc([N-]c3ccncc3)c2[N+](=O)[O-])cc1 ZINC000040586315 205072655 /nfs/dbraw/zinc/07/26/55/205072655.db2.gz BTDQISFFSIMKDT-UHFFFAOYSA-N -1 3 351.366 4.439 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2ccccc2Cl)ncnc1N1CCc2ccccc21 ZINC000040586149 205073589 /nfs/dbraw/zinc/07/35/89/205073589.db2.gz WPFRSUIOEUWADO-UHFFFAOYSA-N -1 3 367.796 4.476 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2ccccc2Cl)ncnc1-n1cnc2ccccc21 ZINC000040648232 205075472 /nfs/dbraw/zinc/07/54/72/205075472.db2.gz PRFMLGDZZDIEOD-UHFFFAOYSA-N -1 3 366.768 4.121 10 5 FIBEHM Cc1cc(C)cc(Nc2[n-]cnc(=NNc3ccccc3)c2[N+](=O)[O-])c1 ZINC000040582980 205073053 /nfs/dbraw/zinc/07/30/53/205073053.db2.gz NIEBZFFSUADTHH-UHFFFAOYSA-N -1 3 350.382 4.184 10 5 FIBEHM Cc1ccc2cccc(Oc3ncnc([N-]c4ccncc4)c3[N+](=O)[O-])c2n1 ZINC000040586338 205073388 /nfs/dbraw/zinc/07/33/88/205073388.db2.gz MZETYAMKWCORKY-UHFFFAOYSA-N -1 3 374.360 4.172 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Oc1ccc2ccccc2c1 ZINC000040586595 205073563 /nfs/dbraw/zinc/07/35/63/205073563.db2.gz GXJUUHVCDXKSKQ-UHFFFAOYSA-N -1 3 359.345 4.469 10 5 FIBEHM Cc1cc(Cl)ccc1Nc1ncnc([N-]c2cccnc2)c1[N+](=O)[O-] ZINC000040590485 205074147 /nfs/dbraw/zinc/07/41/47/205074147.db2.gz YDHZWHKDNMARNA-UHFFFAOYSA-N -1 3 356.773 4.229 10 5 FIBEHM Cc1ccc(C)c(Nc2[n-]cnc(=NNc3ccccc3)c2[N+](=O)[O-])c1 ZINC000040591899 205074850 /nfs/dbraw/zinc/07/48/50/205074850.db2.gz YSQDMTNLLYUQHC-UHFFFAOYSA-N -1 3 350.382 4.184 10 5 FIBEHM CC(C)(C)Nc1ncnc([N-]c2ccccc2C(F)(F)F)c1[N+](=O)[O-] ZINC000040581505 205073317 /nfs/dbraw/zinc/07/33/17/205073317.db2.gz TVZMODLQKPCSKO-UHFFFAOYSA-N -1 3 355.320 4.358 10 5 FIBEHM CC(C)(C)NN=c1nc[n-]c(Nc2ccc(Cl)c(Cl)c2)c1[N+](=O)[O-] ZINC000040591571 205074079 /nfs/dbraw/zinc/07/40/79/205074079.db2.gz CZUGPXSHPXMMTC-UHFFFAOYSA-N -1 3 371.228 4.150 10 5 FIBEHM O=[N+]([O-])c1c(Nc2cccc3ncccc32)[n-]cnc1=NNc1ccccc1 ZINC000040624645 205074564 /nfs/dbraw/zinc/07/45/64/205074564.db2.gz HBPKXGPKRFYLMZ-UHFFFAOYSA-N -1 3 373.376 4.116 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Nc1cccc2ccccc21 ZINC000040627021 205074642 /nfs/dbraw/zinc/07/46/42/205074642.db2.gz YRSDVNUNZHGSCN-UHFFFAOYSA-N -1 3 358.361 4.420 10 5 FIBEHM O=C([N-]c1ccccc1[N+](=O)[O-])c1cc2cc(Br)ccc2o1 ZINC000041007284 208278627 /nfs/dbraw/zinc/27/86/27/208278627.db2.gz XUXQJMMPGKAQMC-UHFFFAOYSA-N -1 3 361.151 4.356 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Sc1ccc(Cl)cc1 ZINC000040607603 208257990 /nfs/dbraw/zinc/25/79/90/208257990.db2.gz UBKJUTSADUNFFV-UHFFFAOYSA-N -1 3 359.798 4.328 10 5 FIBEHM CCc1ccc(Nc2[n-]cnc(=NNc3ccccc3)c2[N+](=O)[O-])cc1 ZINC000040587273 208257191 /nfs/dbraw/zinc/25/71/91/208257191.db2.gz BQOIKTXDHJLSAX-UHFFFAOYSA-N -1 3 350.382 4.130 10 5 FIBEHM Cc1ccc2cccc(Oc3ncnc([N-]c4cccnc4)c3[N+](=O)[O-])c2n1 ZINC000040618597 208258238 /nfs/dbraw/zinc/25/82/38/208258238.db2.gz NJUBMHNXLFUVGY-UHFFFAOYSA-N -1 3 374.360 4.172 10 5 FIBEHM O=[N+]([O-])c1c(Nc2ccccc2Cl)[n-]cnc1=NNc1ccccc1 ZINC000040624458 208259228 /nfs/dbraw/zinc/25/92/28/208259228.db2.gz KWXAFKJIPCUUJL-UHFFFAOYSA-N -1 3 356.773 4.221 10 5 FIBEHM CC(C)CN(CC(C)C)c1ncnc([N-]c2ccccc2F)c1[N+](=O)[O-] ZINC000040613877 208259647 /nfs/dbraw/zinc/25/96/47/208259647.db2.gz YKEJWIFFZFDMTC-UHFFFAOYSA-N -1 3 361.421 4.386 10 5 FIBEHM Cc1ccc(Nc2[n-]cnc(=NNc3ccccc3)c2[N+](=O)[O-])c(C)c1 ZINC000040620947 208258853 /nfs/dbraw/zinc/25/88/53/208258853.db2.gz JBPJCKJGKZJABB-UHFFFAOYSA-N -1 3 350.382 4.184 10 5 FIBEHM CCN(CC)c1ncnc([N-]c2cccc(Cl)c2Cl)c1[N+](=O)[O-] ZINC000040608030 208259039 /nfs/dbraw/zinc/25/90/39/208259039.db2.gz KHZHRZGEJOVDDJ-UHFFFAOYSA-N -1 3 356.213 4.281 10 5 FIBEHM CCN(CC)c1ncnc([N-]c2cc(Cl)ccc2Cl)c1[N+](=O)[O-] ZINC000040608028 208259170 /nfs/dbraw/zinc/25/91/70/208259170.db2.gz DTSFMCOQEMTYPP-UHFFFAOYSA-N -1 3 356.213 4.281 10 5 FIBEHM Cc1ccccc1Nc1ncnc([N-]c2ccc(F)cc2F)c1[N+](=O)[O-] ZINC000040648079 208261402 /nfs/dbraw/zinc/26/14/02/208261402.db2.gz YGFNVZODYQDUPR-UHFFFAOYSA-N -1 3 357.320 4.459 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2cc(Cl)ccc2Cl)ncnc1N1CCCC1 ZINC000040609046 208259106 /nfs/dbraw/zinc/25/91/06/208259106.db2.gz LVPIHXUMJIEEDA-UHFFFAOYSA-N -1 3 354.197 4.035 10 5 FIBEHM O=[N+]([O-])c1c(Nc2ccc(F)c(Cl)c2)[n-]cnc1=NNc1ccccc1 ZINC000040624657 208258356 /nfs/dbraw/zinc/25/83/56/208258356.db2.gz WSZMZDHWZHTXNF-UHFFFAOYSA-N -1 3 374.763 4.360 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2cccnc2)ncnc1Oc1cccc2ccccc21 ZINC000040583462 208257636 /nfs/dbraw/zinc/25/76/36/208257636.db2.gz BAJZJNLGJFRIQU-UHFFFAOYSA-N -1 3 359.345 4.469 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2cccc3cccnc32)ncnc1Nc1ccccc1 ZINC000040626218 208258917 /nfs/dbraw/zinc/25/89/17/208258917.db2.gz QELCIOBGVXGWIO-UHFFFAOYSA-N -1 3 358.361 4.420 10 5 FIBEHM Cc1ccc2cccc([N-]c3ncnc(Nc4cccnc4)c3[N+](=O)[O-])c2n1 ZINC000040626592 208258224 /nfs/dbraw/zinc/25/82/24/208258224.db2.gz SHZRMJXXEKWGHQ-UHFFFAOYSA-N -1 3 373.376 4.124 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2ccc(F)cc2F)ncnc1N1CCc2ccccc21 ZINC000040586236 211749198 /nfs/dbraw/zinc/74/91/98/211749198.db2.gz LYGFICGNEVSGRZ-UHFFFAOYSA-N -1 3 369.331 4.101 10 5 FIBEHM O=[N+]([O-])c1c([N-]c2ccccc2C(F)(F)F)ncnc1N1CCCCC1 ZINC000040588623 132946996 /nfs/dbraw/zinc/94/69/96/132946996.db2.gz WZIJZMYTUCPXDM-UHFFFAOYSA-N -1 3 367.331 4.138 10 5 FIBEHM O=C([N-]c1ccc(OCc2ccc(F)cc2)cc1[N+](=O)[O-])c1ccco1 ZINC000005514025 570628890 /nfs/dbraw/zinc/62/88/90/570628890.db2.gz ZQBDLDPWTQJLNE-UHFFFAOYSA-N -1 3 356.309 4.158 10 5 FIBEHM