smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cc(Nc2ccc(F)c(F)c2[O-])cc([N+](=O)[O-])c1 ZINC001176680127 1098406140 /nfs/dbraw/zinc/40/61/40/1098406140.db2.gz QLDQXMCOKURIGS-UHFFFAOYSA-N -2 0 310.212 3.020 20 5 DGBDRL CC[C@H](C)Oc1c(O)ccc2c(=O)c3c(O)cc(O)cc3oc21 ZINC001234752710 1098660001 /nfs/dbraw/zinc/66/00/01/1098660001.db2.gz IRHBFBMRFGNVBW-QMMMGPOBSA-N -2 0 316.309 3.240 20 5 DGBDRL COc1cc(Nc2ccc(C(=O)[O-])c([N+](=O)[O-])c2)ccc1[S-] ZINC001174505647 1097754710 /nfs/dbraw/zinc/75/47/10/1097754710.db2.gz GJLIYONFYUDPAJ-UHFFFAOYSA-N -2 0 320.326 3.334 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3cc(C(F)F)ccc3[nH]2)c([O-])cc1[O-] ZINC001251086498 1105628143 /nfs/dbraw/zinc/62/81/43/1105628143.db2.gz CKSUAYCPDNAENJ-UHFFFAOYSA-N -2 0 321.239 3.487 20 5 DGBDRL CCCCCCc1nnc(-c2cc([N+](=O)[O-])c([O-])cc2[O-])o1 ZINC001256391817 1106414949 /nfs/dbraw/zinc/41/49/49/1106414949.db2.gz VFBQUGHFJSYSBL-UHFFFAOYSA-N -2 0 307.306 3.179 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3cc(Cl)ccc3[nH]2)c([O-])cc1[O-] ZINC001251083528 1105626904 /nfs/dbraw/zinc/62/69/04/1105626904.db2.gz VGGKPKLYVQZTRI-UHFFFAOYSA-N -2 0 305.677 3.203 20 5 DGBDRL CCn1c2cc(C)ccc2nc1-c1cc([N+](=O)[O-])c([O-])cc1[O-] ZINC001251088148 1105628098 /nfs/dbraw/zinc/62/80/98/1105628098.db2.gz WWCKYCIRHZZODA-UHFFFAOYSA-N -2 0 313.313 3.351 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3c(cc(F)cc3Cl)[nH]2)c([O-])cc1[O-] ZINC001251088173 1105628196 /nfs/dbraw/zinc/62/81/96/1105628196.db2.gz XRRXPELUQWYHPQ-UHFFFAOYSA-N -2 0 323.667 3.342 20 5 DGBDRL Cc1cccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)c1 ZINC001216751446 1094259804 /nfs/dbraw/zinc/25/98/04/1094259804.db2.gz SIAZIBQDGUQUBP-UHFFFAOYSA-N -2 0 313.269 3.031 20 5 DGBDRL O=C([O-])c1cc(Nc2c([O-])cc(F)cc2F)cc([N+](=O)[O-])c1 ZINC001176677158 1098404356 /nfs/dbraw/zinc/40/43/56/1098404356.db2.gz OPVWIXJIXSRSCN-UHFFFAOYSA-N -2 0 310.212 3.020 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nnc(CC3CCCCC3)o2)c([O-])cc1[O-] ZINC001257076100 1106533928 /nfs/dbraw/zinc/53/39/28/1106533928.db2.gz GMUUZPZKRMWULA-UHFFFAOYSA-N -2 0 319.317 3.179 20 5 DGBDRL Cc1ccc(-c2noc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])n2)cc1 ZINC001216751556 1094259910 /nfs/dbraw/zinc/25/99/10/1094259910.db2.gz YLBAHCJYUFEUOR-UHFFFAOYSA-N -2 0 313.269 3.031 20 5 DGBDRL O=C([O-])/C=C\c1cnc(/C=C\c2ccc([N+](=O)[O-])c([O-])c2)s1 ZINC000751034426 575768394 /nfs/dbraw/zinc/76/83/94/575768394.db2.gz ANLVDRHVDOWIBQ-SXUARNTMSA-N -2 0 318.310 3.025 20 5 DGBDRL CC[C@H](C)Oc1cc(O)cc2oc3c(O)ccc(O)c3c(=O)c12 ZINC001234124841 1098499671 /nfs/dbraw/zinc/49/96/71/1098499671.db2.gz LOFRAPIMPWJZLY-QMMMGPOBSA-N -2 0 316.309 3.240 20 5 DGBDRL Cn1c(-c2cc([N+](=O)[O-])c([O-])cc2[O-])nc2cccc(Cl)c21 ZINC001251086443 1105627735 /nfs/dbraw/zinc/62/77/35/1105627735.db2.gz BHDNIPDACJJOGE-UHFFFAOYSA-N -2 0 319.704 3.213 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3c(ccc(F)c3Cl)[nH]2)c([O-])cc1[O-] ZINC001251087549 1105628060 /nfs/dbraw/zinc/62/80/60/1105628060.db2.gz NAWCPJOJNPTIMW-UHFFFAOYSA-N -2 0 323.667 3.342 20 5 DGBDRL Cc1ccccc1-c1noc(-c2cc([N+](=O)[O-])c([O-])cc2[O-])n1 ZINC001216751293 1094259376 /nfs/dbraw/zinc/25/93/76/1094259376.db2.gz LAWMSSOEMHYCAL-UHFFFAOYSA-N -2 0 313.269 3.031 20 5 DGBDRL O=C([O-])/C=C\c1cnc(/C=C/c2ccc([O-])c([N+](=O)[O-])c2)s1 ZINC000748441101 575586863 /nfs/dbraw/zinc/58/68/63/575586863.db2.gz IIKQFTPOOCKLHA-JGJYBARTSA-N -2 0 318.310 3.025 20 5 DGBDRL C[C@H](Oc1cc(O)cc([O-])c1[N+](=O)[O-])c1c(F)cccc1F ZINC001228967975 1097229076 /nfs/dbraw/zinc/22/90/76/1097229076.db2.gz FWUUNMDMVUXAKI-ZETCQYMHSA-N -2 0 311.240 3.424 20 5 DGBDRL Cn1c2ccc(Cl)cc2nc1-c1cc([N+](=O)[O-])c([O-])cc1[O-] ZINC001251083180 1105627045 /nfs/dbraw/zinc/62/70/45/1105627045.db2.gz QMIYEHMGQJENEY-UHFFFAOYSA-N -2 0 319.704 3.213 20 5 DGBDRL O=C([O-])/C=C/c1cnc(/C=C\c2ccc([O-])c([N+](=O)[O-])c2)s1 ZINC000748441100 575587154 /nfs/dbraw/zinc/58/71/54/575587154.db2.gz IIKQFTPOOCKLHA-JGDUWUCISA-N -2 0 318.310 3.025 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3c(cccc3Cl)[nH]2)c([O-])cc1[O-] ZINC001251083043 1105626953 /nfs/dbraw/zinc/62/69/53/1105626953.db2.gz NBJFFXGERSCWPM-UHFFFAOYSA-N -2 0 305.677 3.203 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3c(ccc4ncccc34)[nH]2)c([O-])cc1[O-] ZINC001251083917 1105627760 /nfs/dbraw/zinc/62/77/60/1105627760.db2.gz YZVGOXQQWDTHEX-UHFFFAOYSA-N -2 0 322.280 3.098 20 5 DGBDRL O=C([O-])/C=C\c1cnc(/C=C/c2ccc([N+](=O)[O-])c([O-])c2)s1 ZINC000751034424 575768365 /nfs/dbraw/zinc/76/83/65/575768365.db2.gz ANLVDRHVDOWIBQ-JGJYBARTSA-N -2 0 318.310 3.025 20 5 DGBDRL O=C([O-])/C=C/c1cnc(/C=C/c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000772808731 622943108 /nfs/dbraw/zinc/94/31/08/622943108.db2.gz WMIKOMWAGSFCTG-GCFDIWBDSA-N -2 0 318.310 3.025 20 5 DGBDRL Cc1cccc2c1[C@@H](Oc1cc(O)cc([O-])c1[N+](=O)[O-])CC2 ZINC001228967810 1097228748 /nfs/dbraw/zinc/22/87/48/1097228748.db2.gz BSWNJZMBRBFUKI-ZDUSSCGKSA-N -2 0 301.298 3.381 20 5 DGBDRL O=C([O-])c1ccc(Nc2c([O-])cc(F)cc2F)cc1[N+](=O)[O-] ZINC001174504314 1097753943 /nfs/dbraw/zinc/75/39/43/1097753943.db2.gz LPOUSBJJLZLOOR-UHFFFAOYSA-N -2 0 310.212 3.020 20 5 DGBDRL Cc1ccc(-c2nnc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])o2)cc1 ZINC001252690513 1105816884 /nfs/dbraw/zinc/81/68/84/1105816884.db2.gz KHKTYFXDWACQSV-UHFFFAOYSA-N -2 0 313.269 3.031 20 5 DGBDRL O=C([O-])c1ccc(Nc2ccc(F)c(F)c2[O-])cc1[N+](=O)[O-] ZINC001174504866 1097754046 /nfs/dbraw/zinc/75/40/46/1097754046.db2.gz ITQFRVZRONEOCQ-UHFFFAOYSA-N -2 0 310.212 3.020 20 5 DGBDRL C[C@@H](Oc1cc(O)cc([O-])c1[N+](=O)[O-])c1c(F)cccc1F ZINC001228967973 1097228628 /nfs/dbraw/zinc/22/86/28/1097228628.db2.gz FWUUNMDMVUXAKI-SSDOTTSWSA-N -2 0 311.240 3.424 20 5 DGBDRL CC[C@@H](C)Oc1c(O)ccc2c(=O)c3c(O)cc(O)cc3oc21 ZINC001234750265 1098659592 /nfs/dbraw/zinc/65/95/92/1098659592.db2.gz IRHBFBMRFGNVBW-MRVPVSSYSA-N -2 0 316.309 3.240 20 5 DGBDRL CSc1ccc2[nH]c(-c3cc([N+](=O)[O-])c([O-])cc3[O-])nc2c1 ZINC001251087773 1105627859 /nfs/dbraw/zinc/62/78/59/1105627859.db2.gz RCASFQPSUKEBLD-UHFFFAOYSA-N -2 0 317.326 3.271 20 5 DGBDRL O=C([O-])c1ccccc1CSCc1cc([O-])ccc1[N+](=O)[O-] ZINC001602470430 1192982830 /nfs/dbraw/zinc/98/28/30/1192982830.db2.gz LKBVAMGCKJEIGZ-UHFFFAOYSA-N -2 0 319.338 3.432 20 5 DGBDRL CCn1c2ccc(C)cc2nc1-c1cc([N+](=O)[O-])c([O-])cc1[O-] ZINC001251087008 1105628138 /nfs/dbraw/zinc/62/81/38/1105628138.db2.gz LFBARERQVBVSTD-UHFFFAOYSA-N -2 0 313.313 3.351 20 5 DGBDRL COc1cc(Nc2cc(C(=O)[O-])cc([N+](=O)[O-])c2)ccc1[S-] ZINC001176679896 1098406060 /nfs/dbraw/zinc/40/60/60/1098406060.db2.gz RWVUSLMNQYAYIG-UHFFFAOYSA-N -2 0 320.326 3.334 20 5 DGBDRL O=C([O-])/C=C/c1cnc(/C=C/c2ccc([O-])c([N+](=O)[O-])c2)s1 ZINC000748441099 575586944 /nfs/dbraw/zinc/58/69/44/575586944.db2.gz IIKQFTPOOCKLHA-BUSIMMOISA-N -2 0 318.310 3.025 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3cc4c(cc3[nH]2)CCC4)c([O-])cc1[O-] ZINC001251082209 1105627280 /nfs/dbraw/zinc/62/72/80/1105627280.db2.gz DBAIOBGHZGOXAI-UHFFFAOYSA-N -2 0 311.297 3.038 20 5 DGBDRL Cc1cccc(-c2nnc(-c3cc([N+](=O)[O-])c([O-])cc3[O-])o2)c1 ZINC001253712112 1105973029 /nfs/dbraw/zinc/97/30/29/1105973029.db2.gz ZNPGCBAGUVBMDM-UHFFFAOYSA-N -2 0 313.269 3.031 20 5 DGBDRL O=C([O-])/C=C\c1cnc(/C=C\c2ccc([O-])c([N+](=O)[O-])c2)s1 ZINC000748441102 575587134 /nfs/dbraw/zinc/58/71/34/575587134.db2.gz IIKQFTPOOCKLHA-SXUARNTMSA-N -2 0 318.310 3.025 20 5 DGBDRL O=C([O-])/C=C\c1cnc(/C=C\c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000772808733 622943274 /nfs/dbraw/zinc/94/32/74/622943274.db2.gz WMIKOMWAGSFCTG-KANDRLCVSA-N -2 0 318.310 3.025 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3cc(F)c(Cl)cc3[nH]2)c([O-])cc1[O-] ZINC001251083191 1105626866 /nfs/dbraw/zinc/62/68/66/1105626866.db2.gz QVGPCIFIPBVCIV-UHFFFAOYSA-N -2 0 323.667 3.342 20 5 DGBDRL O=C([O-])/C=C/c1cnc(/C=C\c2ccc([N+](=O)[O-])c([O-])c2)s1 ZINC000751034423 575768408 /nfs/dbraw/zinc/76/84/08/575768408.db2.gz ANLVDRHVDOWIBQ-JGDUWUCISA-N -2 0 318.310 3.025 20 5 DGBDRL Cc1cccc2c1[C@H](Oc1cc(O)cc([O-])c1[N+](=O)[O-])CC2 ZINC001228967809 1097228814 /nfs/dbraw/zinc/22/88/14/1097228814.db2.gz BSWNJZMBRBFUKI-CYBMUJFWSA-N -2 0 301.298 3.381 20 5 DGBDRL CC[C@@H](C)Oc1cc(O)cc2oc3c(O)ccc(O)c3c(=O)c12 ZINC001234124839 1098499646 /nfs/dbraw/zinc/49/96/46/1098499646.db2.gz LOFRAPIMPWJZLY-MRVPVSSYSA-N -2 0 316.309 3.240 20 5 DGBDRL O=[N+]([O-])c1cc(-c2nc3ccccc3n2C2CC2)c([O-])cc1[O-] ZINC001251088162 1105627910 /nfs/dbraw/zinc/62/79/10/1105627910.db2.gz XCDPLBWWVDDGMQ-UHFFFAOYSA-N -2 0 311.297 3.358 20 5 DGBDRL CCn1c2cc(F)ccc2nc1-c1cc([N+](=O)[O-])c([O-])cc1[O-] ZINC001251086974 1105628187 /nfs/dbraw/zinc/62/81/87/1105628187.db2.gz KEKQERHLRCXONI-UHFFFAOYSA-N -2 0 317.276 3.182 20 5 DGBDRL O=C([O-])/C=C\c1cnc(/C=C/c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000772808728 622943329 /nfs/dbraw/zinc/94/33/29/622943329.db2.gz WMIKOMWAGSFCTG-DHURKKFYSA-N -2 0 318.310 3.025 20 5 DGBDRL O=C([O-])/C=C/c1cnc(/C=C\c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000772808735 622943118 /nfs/dbraw/zinc/94/31/18/622943118.db2.gz WMIKOMWAGSFCTG-PASXFABESA-N -2 0 318.310 3.025 20 5 DGBDRL