smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000003889380 552421922 /nfs/dbraw/zinc/42/19/22/552421922.db2.gz XZOIJUHMBUKQTL-UKILVPOCSA-N -3 3 533.491 4.949 40 5 KJBBHL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3Cl)cc2)c1 ZINC000033651771 553966340 /nfs/dbraw/zinc/96/63/40/553966340.db2.gz DJTPVCSBLFEZDH-UHFFFAOYSA-N -2 3 502.357 4.503 40 5 KJBBHL O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(Cl)c3Cl)cc2)cc1 ZINC000033764508 553972648 /nfs/dbraw/zinc/97/26/48/553972648.db2.gz QSDBRXRVQCFZDA-UHFFFAOYSA-N -2 3 502.357 4.503 40 5 KJBBHL O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)c1 ZINC000059924667 554475797 /nfs/dbraw/zinc/47/57/97/554475797.db2.gz YLKHCVMOMHGQCF-UHFFFAOYSA-N -2 3 516.384 4.644 40 5 KJBBHL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000101622842 554810270 /nfs/dbraw/zinc/81/02/70/554810270.db2.gz XZOIJUHMBUKQTL-ZCYQVOJMSA-N -3 3 533.491 4.949 40 5 KJBBHL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000101622846 554810341 /nfs/dbraw/zinc/81/03/41/554810341.db2.gz XZOIJUHMBUKQTL-NOZRDPDXSA-N -3 3 533.491 4.949 40 5 KJBBHL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(c1c(C)[n-]n(-c2ccc(F)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000101622849 554810291 /nfs/dbraw/zinc/81/02/91/554810291.db2.gz XZOIJUHMBUKQTL-ILBGXUMGSA-N -3 3 533.491 4.949 40 5 KJBBHL O=c1oc2cc(S(=O)(=O)[N-]c3ccc(F)cc3)ccc2c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc12 ZINC000102415360 1067212411 /nfs/dbraw/zinc/21/24/11/1067212411.db2.gz UENGMMCRFZQUTB-UHFFFAOYSA-N -2 3 542.541 4.826 40 5 KJBBHL O=C1S/C(=C\c2cc(Br)c([O-])c(Br)c2[O-])C(=O)N1Cc1ccc([N+](=O)[O-])cc1 ZINC000106739650 571417195 /nfs/dbraw/zinc/41/71/95/571417195.db2.gz REUFVZSGBUFZGE-SDQBBNPISA-N -2 3 530.150 4.768 40 5 KJBBHL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)cc([N+](=O)[O-])c1[O-] ZINC000108423373 1067214495 /nfs/dbraw/zinc/21/44/95/1067214495.db2.gz CHTOTZNFHMYQOJ-UHFFFAOYSA-N -3 3 527.537 4.889 40 5 KJBBHL O=C([N-]c1nnc(CCOCCc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)s2)s1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000150496102 571517912 /nfs/dbraw/zinc/51/79/12/571517912.db2.gz DUONGWPSIALNHA-UHFFFAOYSA-N -2 3 639.459 4.819 40 5 KJBBHL O=C([N-]c1nnc(CCOCCOCCc2nnc([N-]C(=O)c3ccc([N+](=O)[O-])c(Cl)c3)s2)s1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000163620838 571537978 /nfs/dbraw/zinc/53/79/78/571537978.db2.gz XGVUCQHYVINADW-UHFFFAOYSA-N -2 3 683.512 4.836 40 5 KJBBHL CCc1nc(SC(=Cc2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[O-])n[n-]1 ZINC000408632741 572289271 /nfs/dbraw/zinc/28/92/71/572289271.db2.gz SBSFGKAGMKEICY-YVLHZVERSA-N -2 3 505.350 4.835 40 5 KJBBHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1 ZINC000408705452 1066544114 /nfs/dbraw/zinc/54/41/14/1066544114.db2.gz GFRADQBKDBZFHR-UHFFFAOYSA-N -2 3 515.491 4.524 40 5 KJBBHL Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1 ZINC000408705664 1066544150 /nfs/dbraw/zinc/54/41/50/1066544150.db2.gz KUJWVPYFKFHQMK-UHFFFAOYSA-N -2 3 516.384 4.812 40 5 KJBBHL Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)cc1[N+](=O)[O-] ZINC000408927132 1066271783 /nfs/dbraw/zinc/27/17/83/1066271783.db2.gz YHMCVRKNCJGKBJ-UHFFFAOYSA-N -2 3 515.491 4.524 40 5 KJBBHL COc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409176458 1066937456 /nfs/dbraw/zinc/93/74/56/1066937456.db2.gz OAIRXRTXMQIAQD-UHFFFAOYSA-N -2 3 544.362 4.599 40 5 KJBBHL Cc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2)cc1[N+](=O)[O-] ZINC000409179201 1066948640 /nfs/dbraw/zinc/94/86/40/1066948640.db2.gz NRTPNWHATUFGDZ-UHFFFAOYSA-N -2 3 516.384 4.812 40 5 KJBBHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409181058 1066947611 /nfs/dbraw/zinc/94/76/11/1066947611.db2.gz ZTMOLSAPKQXYMJ-UHFFFAOYSA-N -2 3 558.389 4.989 40 5 KJBBHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(OCc2ccc([N+](=O)[O-])cc2)c(Br)c1 ZINC000409362369 1067080395 /nfs/dbraw/zinc/08/03/95/1067080395.db2.gz JEAFXAYARKJGDQ-UHFFFAOYSA-N -2 3 514.336 4.591 40 5 KJBBHL CCOc1cc(C(c2c(C)[n-][nH]c2=O)c2c(C)[n-][nH]c2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000409365831 1067076689 /nfs/dbraw/zinc/07/66/89/1067076689.db2.gz SGJBRMUKIOYWFZ-UHFFFAOYSA-N -2 3 605.389 4.832 40 5 KJBBHL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)c1 ZINC000409380539 1067102936 /nfs/dbraw/zinc/10/29/36/1067102936.db2.gz GHOJZBOXIWITCR-UHFFFAOYSA-N -2 3 535.909 4.869 40 5 KJBBHL O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1 ZINC000409381436 1067100712 /nfs/dbraw/zinc/10/07/12/1067100712.db2.gz MFCDDKLNCWZKSH-UHFFFAOYSA-N -2 3 535.909 4.869 40 5 KJBBHL O=C(CSc1nnc(-c2cc(Br)ccc2[O-])n1-c1ccccc1)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000409412684 1067129566 /nfs/dbraw/zinc/12/95/66/1067129566.db2.gz XMZKXHLIZFYKON-UHFFFAOYSA-N -2 3 542.371 4.747 40 5 KJBBHL