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[C@H](N[C@@H](c1ccccc1)P(=O)([O-])[O-])C(=O)[O-] ZINC000001590384 279195030 /nfs/dbraw/zinc/19/50/30/279195030.db2.gz CZFVOVQMWGYAFW-NWDGAFQWSA-N -3 3 301.279 1.952 40 0 DDABHL Cc1nc(COc2ccccc2Cl)[n-]c(=O)c1CC(=O)[O-] ZINC000049468694 407121291 /nfs/dbraw/zinc/12/12/91/407121291.db2.gz WRJJFHCHLIHROM-UHFFFAOYSA-N -2 3 308.721 1.938 40 0 DDABHL CCCC[C@H](CC)CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000005421127 181241186 /nfs/dbraw/zinc/24/11/86/181241186.db2.gz VCBDDOWPXBJZFB-JTQLQIEISA-N -4 3 317.259 1.775 40 0 DDABHL Cc1c([O-])ccc2c(C)c(CC(=O)N[C@H](C)C(=O)[O-])c(=O)oc12 ZINC000011865458 406832157 /nfs/dbraw/zinc/83/21/57/406832157.db2.gz WLUDKAJBUMWIEQ-SECBINFHSA-N -2 3 319.313 1.247 40 0 DDABHL Cc1nc(COc2cccc(Cl)c2)[n-]c(=O)c1CC(=O)[O-] ZINC000217390227 407500408 /nfs/dbraw/zinc/50/04/08/407500408.db2.gz LCQTVBYQKMKJSQ-UHFFFAOYSA-N -2 3 308.721 1.938 40 0 DDABHL O=C([O-])CCc1cnc(COc2ccc(F)cc2F)[n-]c1=O ZINC000223445660 407569634 /nfs/dbraw/zinc/56/96/34/407569634.db2.gz PKONKNCUXXLCRN-UHFFFAOYSA-N -2 3 310.256 1.644 40 0 DDABHL COc1ccc(Cc2nc(S[C@H](C)C(=O)[O-])n[n-]2)cc1OC ZINC000224974456 407577863 /nfs/dbraw/zinc/57/78/63/407577863.db2.gz DCGOTNFCYWSYKY-MRVPVSSYSA-N -2 3 323.374 1.978 40 0 DDABHL CCc1ncc(S(=O)(=O)[N-][C@@H](CC(C)C)C(=O)[O-])s1 ZINC000262380850 407820157 /nfs/dbraw/zinc/82/01/57/407820157.db2.gz GWQREFROAWIGDH-QMMMGPOBSA-N -2 3 306.409 1.483 40 0 DDABHL O=C([O-])c1ccccc1NC(=O)c1ccc2c(c1)C(=O)[N-]C2=O ZINC000575410945 422295208 /nfs/dbraw/zinc/29/52/08/422295208.db2.gz SMZVXZFTEHJPQV-UHFFFAOYSA-N -2 3 310.265 1.521 40 0 DDABHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccccc1Cl ZINC000100922663 407308669 /nfs/dbraw/zinc/30/86/69/407308669.db2.gz HJKZSTIQINGLLG-FUNVUKJBSA-N -2 3 318.764 1.667 40 0 DDABHL O=C([O-])c1ccc(-c2nnn[n-]2)c(I)c1 ZINC000039951760 183023904 /nfs/dbraw/zinc/02/39/04/183023904.db2.gz ZTJYFGKYTVPQQK-UHFFFAOYSA-N -2 3 316.058 1.170 40 0 DDABHL O=C([O-])c1ccc(-c2nn[n-]n2)c(I)c1 ZINC000039951760 183023906 /nfs/dbraw/zinc/02/39/06/183023906.db2.gz ZTJYFGKYTVPQQK-UHFFFAOYSA-N -2 3 316.058 1.170 40 0 DDABHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1NC(=S)[N-]C1=O ZINC000017836437 182085950 /nfs/dbraw/zinc/08/59/50/182085950.db2.gz UFKNVXBWMBITCM-QBQSQJOESA-N -2 3 300.343 1.754 40 0 DDABHL CC(C)C[C@H](N[C@H](c1ccccc1)P(=O)([O-])[O-])C(=O)[O-] ZINC000001590386 406673092 /nfs/dbraw/zinc/67/30/92/406673092.db2.gz CZFVOVQMWGYAFW-RYUDHWBXSA-N -3 3 301.279 1.952 40 0 DDABHL COc1cc(-c2nc(C(=O)[O-])cc(=O)[n-]2)cc(OC)c1OC ZINC000049470069 407120881 /nfs/dbraw/zinc/12/08/81/407120881.db2.gz DQHOCXOHLGZLNV-UHFFFAOYSA-N -2 3 306.274 1.161 40 0 DDABHL Cc1cc(C)cc(NC(=O)CSc2nc([O-])cc(=O)[n-]2)c1 ZINC000017835848 182085993 /nfs/dbraw/zinc/08/59/93/182085993.db2.gz XHYRDIMRCMOFQU-UHFFFAOYSA-N -2 3 305.359 1.823 40 0 DDABHL CO[C@H](/C=C/c1c([O-])cc2cc(C)oc(=O)c2c1O)C(=O)[O-] ZINC000031156269 406937549 /nfs/dbraw/zinc/93/75/49/406937549.db2.gz FHXSKAHQWKCJSP-PGLGOXFNSA-N -2 3 306.270 1.625 40 0 biogenic,in-vitro DDABHL O=C([O-])Cc1cnc(COc2ccc(F)c(Cl)c2)[n-]c1=O ZINC000217388350 407500906 /nfs/dbraw/zinc/50/09/06/407500906.db2.gz WSTDPPPTBGPRBG-UHFFFAOYSA-N -2 3 312.684 1.769 40 0 DDABHL O=C([O-])Cc1cnc(-c2ccc(Br)cc2)[n-]c1=O ZINC000217265511 484145434 /nfs/dbraw/zinc/14/54/34/484145434.db2.gz YTQJTJSQIQLUAH-UHFFFAOYSA-N -2 3 309.119 1.827 40 0 DDABHL CCOc1cc(-c2nc(C)c(CC(=O)[O-])c(=O)[n-]2)ccc1OC ZINC000217394229 407500032 /nfs/dbraw/zinc/50/00/32/407500032.db2.gz LMJYKKWZPBPLPE-UHFFFAOYSA-N -2 3 318.329 1.780 40 0 DDABHL Cn1c(=O)c(C2=CC(=O)[N-]C(=S)NN2)c([O-])c2ccccc21 ZINC000055113334 407195676 /nfs/dbraw/zinc/19/56/76/407195676.db2.gz LNZNHLLGQBTPIS-UHFFFAOYSA-N -2 3 316.342 1.237 40 0 DDABHL Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000000244923 406633909 /nfs/dbraw/zinc/63/39/09/406633909.db2.gz ARYMJMHIJWUVSK-UHFFFAOYSA-N -2 3 316.338 1.679 40 0 DDABHL CCc1ccccc1NC(=O)CSc1nc([O-])cc(=O)[n-]1 ZINC000005009088 181189766 /nfs/dbraw/zinc/18/97/66/181189766.db2.gz AVOOBKODFKPAAM-UHFFFAOYSA-N -2 3 305.359 1.769 40 0 DDABHL CO[C@@H](/C=C/c1c([O-])cc2cc(C)oc(=O)c2c1O)C(=O)[O-] ZINC000031156264 406937662 /nfs/dbraw/zinc/93/76/62/406937662.db2.gz FHXSKAHQWKCJSP-UFFNRZRYSA-N -2 3 306.270 1.625 40 0 biogenic,in-vitro DDABHL Cc1cc(C)nc(-n2nc3[n-]c(C)c(Cl)c(=O)c3c2[O-])n1 ZINC000014607086 301260844 /nfs/dbraw/zinc/26/08/44/301260844.db2.gz HDHKARFHUXWMCZ-UHFFFAOYSA-N -2 3 305.725 1.376 40 0 DDABHL CCc1c([O-])nc(SCC(=O)NCc2ccco2)[n-]c1=O ZINC000018084071 182092930 /nfs/dbraw/zinc/09/29/30/182092930.db2.gz BPRKMSWQGRRROF-UHFFFAOYSA-N -2 3 309.347 1.039 40 0 DDABHL CCCC[C@@H](CC)CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000002572931 406691463 /nfs/dbraw/zinc/69/14/63/406691463.db2.gz VCBDDOWPXBJZFB-SNVBAGLBSA-N -4 3 317.259 1.775 40 0 DDABHL O=C([O-])c1cnc(N2CCC(Cc3ccccc3)CC2)[n-]c1=O ZINC000217674284 407508580 /nfs/dbraw/zinc/50/85/80/407508580.db2.gz GPIUJPFEFJPAAT-UHFFFAOYSA-N -2 3 313.357 1.927 40 0 DDABHL COc1ccc(Cc2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1OC ZINC000020134344 182191008 /nfs/dbraw/zinc/19/10/08/182191008.db2.gz UJTLZHIMAZHOGI-UHFFFAOYSA-N -2 3 318.329 1.313 40 0 DDABHL CCOc1cc(-c2ncc(CCC(=O)[O-])c(=O)[n-]2)ccc1OC ZINC000223447058 407569719 /nfs/dbraw/zinc/56/97/19/407569719.db2.gz CJPRKDPWPXIRIU-UHFFFAOYSA-N -2 3 318.329 1.861 40 0 DDABHL CCCCc1c([O-])nc(SCC(=O)N(CC)CC)[n-]c1=O ZINC000013453747 406862683 /nfs/dbraw/zinc/86/26/83/406862683.db2.gz PSDNMGMSRKQQNA-UHFFFAOYSA-N -2 3 313.423 1.779 40 0 DDABHL COc1ccc(Cc2nc(S[C@@H](C)C(=O)[O-])n[n-]2)cc1OC ZINC000224974426 407578601 /nfs/dbraw/zinc/57/86/01/407578601.db2.gz DCGOTNFCYWSYKY-QMMMGPOBSA-N -2 3 323.374 1.978 40 0 DDABHL COc1ccc(-c2nc(C)c(CC(=O)[O-])c(=O)[n-]2)cc1OC ZINC000022124167 182309357 /nfs/dbraw/zinc/30/93/57/182309357.db2.gz WGRDOKBRGBKJLV-UHFFFAOYSA-N -2 3 304.302 1.390 40 0 DDABHL Cc1nc(COc2ccc(Cl)cc2)[n-]c(=O)c1CC(=O)[O-] ZINC000049468697 407120795 /nfs/dbraw/zinc/12/07/95/407120795.db2.gz SBGRLDCAKSEZQZ-UHFFFAOYSA-N -2 3 308.721 1.938 40 0 DDABHL O=C([O-])[C@H]1CS[C@H](c2ccc([O-])c(Br)c2)N1 ZINC000006220254 181320388 /nfs/dbraw/zinc/32/03/88/181320388.db2.gz FKLBPKUONNRYRK-VXNVDRBHSA-N -2 3 304.165 1.943 40 0 DDABHL CCOc1cc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)ccc1OC ZINC000217388937 407501339 /nfs/dbraw/zinc/50/13/39/407501339.db2.gz OBJFGQBQKQIKPH-UHFFFAOYSA-N -2 3 304.302 1.471 40 0 DDABHL CCCc1c([O-])nc(SCC(=O)N2CCCCC2)[n-]c1=O ZINC000013114170 406857988 /nfs/dbraw/zinc/85/79/88/406857988.db2.gz DHBBRZUKUZWIGB-UHFFFAOYSA-N -2 3 311.407 1.533 40 0 DDABHL O=C([O-])[C@@H]1CS[C@H](c2ccc([O-])c(Br)c2)N1 ZINC000006220251 181320240 /nfs/dbraw/zinc/32/02/40/181320240.db2.gz FKLBPKUONNRYRK-IONNQARKSA-N -2 3 304.165 1.943 40 0 DDABHL O=C([O-])CCC[N-]S(=O)(=O)c1ccccc1C(F)(F)F ZINC000006528660 181350437 /nfs/dbraw/zinc/35/04/37/181350437.db2.gz VOSKFJRFTNXBJW-UHFFFAOYSA-N -2 3 311.281 1.849 40 0 DDABHL COc1ccc(-c2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1OC ZINC000223446820 407570094 /nfs/dbraw/zinc/57/00/94/407570094.db2.gz XATKECPHUVHVNS-UHFFFAOYSA-N -2 3 304.302 1.471 40 0 DDABHL CCN(CC)C(=O)CSc1nc([O-])c(CC(C)C)c(=O)[n-]1 ZINC000013453778 406863153 /nfs/dbraw/zinc/86/31/53/406863153.db2.gz NASITNYPJZSLBW-UHFFFAOYSA-N -2 3 313.423 1.635 40 0 DDABHL COc1ccc(-n2nc3[n-]c(C)c(Cl)c(=O)c3c2[O-])cc1 ZINC000017031256 295050811 /nfs/dbraw/zinc/05/08/11/295050811.db2.gz QRAICLFFGGFYEN-UHFFFAOYSA-N -2 3 305.721 1.978 40 0 DDABHL O=C1[N-]C(=O)/C(=C/c2ccc(-c3ccc4c(c3)C(=O)[N-]C4=O)o2)N1 ZINC000005771045 181282393 /nfs/dbraw/zinc/28/23/93/181282393.db2.gz HLFSYQNQTGBXPE-WDZFZDKYSA-N -2 3 323.264 1.011 40 0 DDABHL COCc1cc(=O)c2c([O-])n(-c3ccc(OC)cc3)nc2[n-]1 ZINC000017030643 406883995 /nfs/dbraw/zinc/88/39/95/406883995.db2.gz HZJSQTZJGJCASU-UHFFFAOYSA-N -2 3 301.302 1.162 40 0 DDABHL Cc1nc(COc2ccc(F)cc2F)[n-]c(=O)c1CC(=O)[O-] ZINC000217393556 407501229 /nfs/dbraw/zinc/50/12/29/407501229.db2.gz SVDQNKZRLHAERA-UHFFFAOYSA-N -2 3 310.256 1.563 40 0 DDABHL CCc1nc(SC(C(=O)[O-])=C2C(=O)Nc3ccccc32)n[n-]1 ZINC000007342617 352123395 /nfs/dbraw/zinc/12/33/95/352123395.db2.gz VIFPXVQBNAEXRJ-ZHACJKMWSA-N -2 3 316.342 1.907 40 0 DDABHL O=C([O-])Cc1cnc(COc2ccc(F)cc2Cl)[n-]c1=O ZINC000217388440 407501696 /nfs/dbraw/zinc/50/16/96/407501696.db2.gz WXSPPDUNFZKTKV-UHFFFAOYSA-N -2 3 312.684 1.769 40 0 DDABHL O=C([O-])c1cnc(Cc2ccc(Br)cc2)[n-]c1=O ZINC000050102991 407127367 /nfs/dbraw/zinc/12/73/67/407127367.db2.gz DKKKNVMSHMCXET-UHFFFAOYSA-N -2 3 309.119 1.821 40 0 DDABHL COc1ccc(CCNc2ncc(C(=O)[O-])c(=O)[n-]2)cc1OC ZINC000217674517 407508442 /nfs/dbraw/zinc/50/84/42/407508442.db2.gz OEBHZSCPMJSWNH-UHFFFAOYSA-N -2 3 319.317 1.140 40 0 DDABHL O=C1[N-]C(=S)NC1=Cc1cc(Br)c([O-])cc1O ZINC000408718190 418810812 /nfs/dbraw/zinc/81/08/12/418810812.db2.gz PDYFPRYECNQNSX-QHHAFSJGSA-N -2 3 315.148 1.206 40 0 DDABHL CCCCN(C)C(=O)CSc1nc([O-])c(CCC)c(=O)[n-]1 ZINC000013453659 406863171 /nfs/dbraw/zinc/86/31/71/406863171.db2.gz ZNXXEDBRPYDYED-UHFFFAOYSA-N -2 3 313.423 1.779 40 0 DDABHL Nc1nc(NC(=S)Nc2ccc(C(=O)[O-])cc2)cc(=O)[n-]1 ZINC000008652232 406790074 /nfs/dbraw/zinc/79/00/74/406790074.db2.gz DXMMOTVJDGFANT-UHFFFAOYSA-N -2 3 305.319 1.272 40 0 DDABHL O=C([O-])Cc1cnc(Cc2ccc(Br)cc2)[n-]c1=O ZINC000226100534 407614763 /nfs/dbraw/zinc/61/47/63/407614763.db2.gz NAXAJHJAGKVRKP-UHFFFAOYSA-N -2 3 323.146 1.750 40 0 DDABHL O=C1[N-]C(=O)/C(=C/c2cc(Br)cc(Cl)c2[O-])N1 ZINC000409056034 418812556 /nfs/dbraw/zinc/81/25/56/418812556.db2.gz KNEJIELNSRISIC-UQCOIBPSSA-N -2 3 317.526 1.988 40 0 DDABHL O=C([O-])[C@H]1CS[C@@H](c2ccc([O-])c(Br)c2)N1 ZINC000006220262 181320192 /nfs/dbraw/zinc/32/01/92/181320192.db2.gz FKLBPKUONNRYRK-APPZFPTMSA-N -2 3 304.165 1.943 40 0 DDABHL CCCCN(C)C(=O)CSc1nc([O-])c(C(C)C)c(=O)[n-]1 ZINC000013453714 406863219 /nfs/dbraw/zinc/86/32/19/406863219.db2.gz CCXPXEQMBOVIOV-UHFFFAOYSA-N -2 3 313.423 1.950 40 0 DDABHL O=C([O-])[C@@H]1CS[C@@H](c2ccc([O-])c(Br)c2)N1 ZINC000006220261 181320343 /nfs/dbraw/zinc/32/03/43/181320343.db2.gz FKLBPKUONNRYRK-CBAPKCEASA-N -2 3 304.165 1.943 40 0 DDABHL COc1ccc(Cc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1OC ZINC000217388523 407500272 /nfs/dbraw/zinc/50/02/72/407500272.db2.gz ZMICHTYAYSXRPU-UHFFFAOYSA-N -2 3 304.302 1.005 40 0 DDABHL CC(C)C[C@@H](N[C@H](c1ccccc1)P(=O)([O-])[O-])C(=O)[O-] ZINC000001590387 279003651 /nfs/dbraw/zinc/00/36/51/279003651.db2.gz CZFVOVQMWGYAFW-NEPJUHHUSA-N -3 3 301.279 1.952 40 0 DDABHL CC(C)C[C@@H](N[C@@H](c1ccccc1)P(=O)([O-])[O-])C(=O)[O-] ZINC000001590385 406672495 /nfs/dbraw/zinc/67/24/95/406672495.db2.gz CZFVOVQMWGYAFW-VXGBXAGGSA-N -3 3 301.279 1.952 40 0 DDABHL CCc1c([O-])nc(SCC(=O)Nc2cccc(F)c2)[n-]c1=O ZINC000013453634 406863483 /nfs/dbraw/zinc/86/34/83/406863483.db2.gz HDXXEYXKFMHNLF-UHFFFAOYSA-N -2 3 323.349 1.908 40 0 DDABHL CC(C)OCCC[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000217402078 407501459 /nfs/dbraw/zinc/50/14/59/407501459.db2.gz KNGFZSOVYLPPEC-UHFFFAOYSA-N -2 3 319.354 1.617 40 0 DDABHL O=C1[N-]C(=O)/C(=C\c2cc(Cl)cc(Br)c2[O-])N1 ZINC000000033929 406615647 /nfs/dbraw/zinc/61/56/47/406615647.db2.gz WHYWBVUHAHRBMT-FARCUNLSSA-N -2 3 317.526 1.988 40 0 DDABHL Cc1c([O-])nc(SCC(=O)Nc2ccc(F)cc2)[n-]c1=O ZINC000004861704 181165136 /nfs/dbraw/zinc/16/51/36/181165136.db2.gz NJYOTVGJHWVYHH-UHFFFAOYSA-N -2 3 309.322 1.654 40 0 DDABHL O=C([O-])c1cc([O-])c(Cc2c([O-])cc(C(=O)[O-])cc2O)c(O)c1 ZINC000003843448 181048362 /nfs/dbraw/zinc/04/83/62/181048362.db2.gz NJTKMBBSHAAKST-UHFFFAOYSA-N -4 3 320.253 1.496 40 0 DDABHL O=P([O-])([O-])C(CSCc1ccccc1)P(=O)([O-])[O-] ZINC000019201999 182107031 /nfs/dbraw/zinc/10/70/31/182107031.db2.gz OPVRJRVPPCLIQI-UHFFFAOYSA-N -4 3 312.220 1.601 40 0 DDABHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=O)[N-]C1=O ZINC000002930688 406706691 /nfs/dbraw/zinc/70/66/91/406706691.db2.gz WDKUQPOSYZGRIV-UEUZTHOGSA-N -2 3 301.327 1.892 40 0 DDABHL Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1SC(=O)[N-]C1=O ZINC000100149949 407307390 /nfs/dbraw/zinc/30/73/90/407307390.db2.gz WDKUQPOSYZGRIV-VUBLIPMDSA-N -2 3 301.327 1.892 40 0 DDABHL Cc1[n-][nH]c(=O)c1C(c1c(C)[n-][nH]c1=O)c1ccc(O)cc1O ZINC000113864873 407526266 /nfs/dbraw/zinc/52/62/66/407526266.db2.gz UKRVLLPQDAXUNM-UHFFFAOYSA-N -2 3 316.317 1.752 40 0 DDABHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]Cc2ccncc2)c1 ZINC000021790681 182289350 /nfs/dbraw/zinc/28/93/50/182289350.db2.gz DVNKXIWPWITJSG-UHFFFAOYSA-N -2 3 310.306 1.397 40 0 DDABHL CC(C)(C)c1c([O-])nc(SCCN2CCOCC2)[n-]c1=O ZINC000028167083 406916565 /nfs/dbraw/zinc/91/65/65/406916565.db2.gz BHTVAFKYRYALLR-UHFFFAOYSA-N -2 3 313.423 1.197 40 0 DDABHL O=C([O-])Cc1cnc(-c2cccc(Br)c2)[n-]c1=O ZINC000217265509 484145615 /nfs/dbraw/zinc/14/56/15/484145615.db2.gz PEAIOVGLRGRHTE-UHFFFAOYSA-N -2 3 309.119 1.827 40 0 DDABHL Cc1c([O-])nc(SCC(=O)NCCc2ccccc2)[n-]c1=O ZINC000035315929 406971725 /nfs/dbraw/zinc/97/17/25/406971725.db2.gz BMDRZSJMEVQMMB-UHFFFAOYSA-N -2 3 319.386 1.235 40 0 DDABHL Cc1cc(OCc2ncc(CC(=O)[O-])c(=O)[n-]2)ccc1Cl ZINC000217385931 407500523 /nfs/dbraw/zinc/50/05/23/407500523.db2.gz RSSIECOVLQFHEL-UHFFFAOYSA-N -2 3 308.721 1.938 40 0 DDABHL O=S(=O)([O-])c1ccc([O-])c2c1cccc2S(=O)(=O)[O-] ZINC000001648145 406675103 /nfs/dbraw/zinc/67/51/03/406675103.db2.gz XIQKALDENTUXBY-UHFFFAOYSA-N -3 3 304.301 1.039 40 0 DDABHL COc1cc(-c2ncc(CC(=O)[O-])c(=O)[n-]2)cc(OC)c1OC ZINC000049468591 407121082 /nfs/dbraw/zinc/12/10/82/407121082.db2.gz NAIPKRKCRQPVEG-UHFFFAOYSA-N -2 3 320.301 1.090 40 0 DDABHL COc1ccc(Cc2ncc(CCC(=O)[O-])c(=O)[n-]2)cc1OC ZINC000223446089 407570124 /nfs/dbraw/zinc/57/01/24/407570124.db2.gz JFBUNPXPBIIKKL-UHFFFAOYSA-N -2 3 318.329 1.395 40 0 DDABHL O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1 ZINC000004113222 181074509 /nfs/dbraw/zinc/07/45/09/181074509.db2.gz ADGDDQQJHXBKET-UHFFFAOYSA-N -2 3 321.310 1.914 40 0 DDABHL