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)(C)c1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)cc1 ZINC000409098994 261136670 /nfs/dbraw/zinc/13/66/70/261136670.db2.gz NGOTYHFDACLCMF-WQRHYEAKSA-N 0 2 298.342 4.349 40 30 CIEBLN CCCCCCCCCCCCCCCn1nn[n-]c1=[NH2+] ZINC000104179432 520005270 /nfs/dbraw/zinc/00/52/70/520005270.db2.gz YPFLOMMZBJALMY-UHFFFAOYSA-N 0 2 295.475 4.177 40 30 CIEBLN CC(=CC(=O)c1ccc(C)o1)Nc1ccccc1S ZINC000409354739 567935148 /nfs/dbraw/zinc/93/51/48/567935148.db2.gz AQFOYHFQMXQMJL-MDZDMXLPSA-N 0 2 273.357 4.075 40 30 CIEBLN C=CCSc1ccccc1C(=O)N[C@@H](C)c1ccccc1 ZINC000219795409 189721251 /nfs/dbraw/zinc/72/12/51/189721251.db2.gz PKYMRFUIPBQPPC-AWEZNQCLSA-N 0 2 297.423 4.456 40 30 CIEBLN O=[N+]([O-])c1cc(/C=N\c2ccc3ccccc3c2)ccc1O ZINC000408904328 567933572 /nfs/dbraw/zinc/93/35/72/567933572.db2.gz HYWCINALFGQDMZ-WQRHYEAKSA-N 0 2 292.294 4.204 40 30 CIEBLN Sc1ccccc1/N=C\c1ccc(N2CCCC2)cc1 ZINC000408853992 567933673 /nfs/dbraw/zinc/93/36/73/567933673.db2.gz VENQCRMFPVSLPZ-AQTBWJFISA-N 0 2 282.412 4.326 40 30 CIEBLN Cc1ccc(Cl)cc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000408963048 567933389 /nfs/dbraw/zinc/93/33/89/567933389.db2.gz LXAZXLFNCYIGSR-LZYBPNLTSA-N 0 2 290.706 4.013 40 30 CIEBLN Cc1ccc(/N=C\c2cccc([N+](=O)[O-])c2O)cc1Cl ZINC000409108263 567934319 /nfs/dbraw/zinc/93/43/19/567934319.db2.gz ZAOYVEVLTRXPAG-PXNMLYILSA-N 0 2 290.706 4.013 40 30 CIEBLN Cc1ccc(C(=O)C=C(O)c2ccc(C)cc2)cc1 ZINC000100251242 230391763 /nfs/dbraw/zinc/39/17/63/230391763.db2.gz BEAQJCSIBXPJBM-WJDWOHSUSA-N 0 2 252.313 4.085 40 30 CIEBLN Cc1c(Cl)cccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000408964408 567933568 /nfs/dbraw/zinc/93/35/68/567933568.db2.gz RJPWGHHFSVSRRD-LZYBPNLTSA-N 0 2 290.706 4.013 40 30 CIEBLN O=[N+]([O-])c1ccc(O)c(/C=N\c2ccc3ccccc3c2)c1 ZINC000083328163 178381246 /nfs/dbraw/zinc/38/12/46/178381246.db2.gz SRRGDGYBSLYXRQ-WQRHYEAKSA-N 0 2 292.294 4.204 40 30 CIEBLN O=[N+]([O-])c1cc(/C=N/c2cccc3ccccc32)ccc1O ZINC000408963364 567933371 /nfs/dbraw/zinc/93/33/71/567933371.db2.gz NOCJPRLWHDLJDB-WOJGMQOQSA-N 0 2 292.294 4.204 40 30 CIEBLN CC(C)c1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000408963095 567933598 /nfs/dbraw/zinc/93/35/98/567933598.db2.gz MMYIFVWENXMIEL-LICLKQGHSA-N 0 2 284.315 4.174 40 30 CIEBLN CCCCCCCCc1ccc(C(/C=N/O)=N\O)cc1 ZINC000103014000 570260617 /nfs/dbraw/zinc/26/06/17/570260617.db2.gz IRIFOADRRKGQFX-ARGJOIDYSA-N 0 2 276.380 4.228 40 30 CIEBLN Cc1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1Cl ZINC000083296524 567892409 /nfs/dbraw/zinc/89/24/09/567892409.db2.gz XQVRXBHMHAZMFN-PXNMLYILSA-N 0 2 290.706 4.013 40 30 CIEBLN O/N=C/c1ccccc1Oc1cccc(C(F)(F)F)c1 ZINC000100034620 567911787 /nfs/dbraw/zinc/91/17/87/567911787.db2.gz UGXDRGXAEGYAMT-GIJQJNRQSA-N 0 2 281.233 4.306 40 30 CIEBLN Cc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1Cl ZINC000408903853 567933565 /nfs/dbraw/zinc/93/35/65/567933565.db2.gz AJTDXAPOIGGUNJ-LZYBPNLTSA-N 0 2 290.706 4.013 40 30 CIEBLN Cc1ccc(Cl)cc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000409088340 567934212 /nfs/dbraw/zinc/93/42/12/567934212.db2.gz LEOXREZAVUUXMO-LZYBPNLTSA-N 0 2 290.706 4.013 40 30 CIEBLN CC(C)c1ccccc1/N=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000408963035 567933729 /nfs/dbraw/zinc/93/37/29/567933729.db2.gz LSKADFRAEDVRIP-LICLKQGHSA-N 0 2 284.315 4.174 40 30 CIEBLN O=[N+]([O-])c1cccc(/C=N\c2ccc3ccccc3c2)c1O ZINC000096624513 185107855 /nfs/dbraw/zinc/10/78/55/185107855.db2.gz MHATXZSFCIEHCR-WQRHYEAKSA-N 0 2 292.294 4.204 40 30 CIEBLN C/C(=N\c1ccccc1S)c1cc2ccccc2oc1=O ZINC000068601545 518474139 /nfs/dbraw/zinc/47/41/39/518474139.db2.gz NOSOQOXHZCMDKL-WOJGMQOQSA-N 0 2 295.363 4.222 40 30 CIEBLN CCC(=CCC1=C(O)c2ccccc2C(=O)C1=O)CC ZINC000004963505 170045871 /nfs/dbraw/zinc/04/58/71/170045871.db2.gz IPOALYXIAAXFMI-UHFFFAOYSA-N 0 2 270.328 4.014 40 30 CIEBLN O=C(/C=C\c1cccs1)c1cc(Cl)ccc1O ZINC000017327676 567875715 /nfs/dbraw/zinc/87/57/15/567875715.db2.gz NZCPOWKQXJUSKP-XQRVVYSFSA-N 0 2 264.733 4.003 40 30 CIEBLN CC(C)SC(=S)Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005732978 170135063 /nfs/dbraw/zinc/13/50/63/170135063.db2.gz BIXIEQBMUFHDNY-UHFFFAOYSA-N 0 2 290.797 4.307 40 30 CIEBLN Cc1c(Cl)cccc1/N=C/c1cccc([N+](=O)[O-])c1O ZINC000409116059 261139917 /nfs/dbraw/zinc/13/99/17/261139917.db2.gz LLNXKVURBYRSIM-LZYBPNLTSA-N 0 2 290.706 4.013 40 30 CIEBLN CC(C)c1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 ZINC000409070468 567934117 /nfs/dbraw/zinc/93/41/17/567934117.db2.gz YBVYTLQFCLEVJZ-LICLKQGHSA-N 0 2 284.315 4.174 40 30 CIEBLN Cc1ccc(Cl)cc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000005288315 230369545 /nfs/dbraw/zinc/36/95/45/230369545.db2.gz DAAOEZWVLSUVCR-LZYBPNLTSA-N 0 2 290.706 4.013 40 30 CIEBLN CC(C)(C)c1ccc(/N=C\c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000117611708 567095563 /nfs/dbraw/zinc/09/55/63/567095563.db2.gz JDILKEADHYVTQD-WQRHYEAKSA-N 0 2 298.342 4.349 40 30 CIEBLN Cc1cccc(/N=C/c2cc(Cl)cc(Cl)c2O)n1 ZINC000005740600 170135831 /nfs/dbraw/zinc/13/58/31/170135831.db2.gz BGLVIUDYVLIPCU-FRKPEAEDSA-N 0 2 281.142 4.153 40 30 CIEBLN CCCCc1ccc(/N=C/c2cccc([N+](=O)[O-])c2O)cc1 ZINC000001958105 529019005 /nfs/dbraw/zinc/01/90/05/529019005.db2.gz BKSPTZHOGOGJHQ-LDADJPATSA-N 0 2 298.342 4.394 40 30 CIEBLN C=CCSc1ccccc1C(=O)NCc1ccccc1C ZINC000219799817 189721242 /nfs/dbraw/zinc/72/12/42/189721242.db2.gz AJMJYYUHEVXXSR-UHFFFAOYSA-N 0 2 297.423 4.203 40 30 CIEBLN CC(C)(C)c1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000408965998 567933625 /nfs/dbraw/zinc/93/36/25/567933625.db2.gz YMTGQEMDKXDFCU-WQRHYEAKSA-N 0 2 298.342 4.349 40 30 CIEBLN CCCCc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000408905140 567933718 /nfs/dbraw/zinc/93/37/18/567933718.db2.gz UFSIAOXSXPQOCH-LDADJPATSA-N 0 2 298.342 4.394 40 30 CIEBLN CC(C)c1ccc(/N=C/c2cc([N+](=O)[O-])ccc2O)cc1 ZINC000005287180 570381056 /nfs/dbraw/zinc/38/10/56/570381056.db2.gz OCPYPRIFFJCRBF-LICLKQGHSA-N 0 2 284.315 4.174 40 30 CIEBLN