smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](C(=O)Nc1ccc([O-])cc1F)c1cc2ccccc2o1 ZINC000095468977 184995367 /nfs/dbraw/zinc/99/53/67/184995367.db2.gz OPPLWQYMFJIROZ-SNVBAGLBSA-N -1 3 299.301 4.020 50 0 CIAAHM COc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1C ZINC000004755304 170011780 /nfs/dbraw/zinc/01/17/80/170011780.db2.gz ZRQHREPDQAWLSZ-RMKNXTFCSA-N -1 3 291.350 4.428 50 0 CIAAHM [O-]c1ccccc1-c1nc(/C=C/c2ccc(Cl)cc2)no1 ZINC000005396470 170095019 /nfs/dbraw/zinc/09/50/19/170095019.db2.gz RFCHQWCUMHDEKX-JXMROGBWSA-N -1 3 298.729 4.266 50 0 CIAAHM S=c1cc(-c2ccccc2)c2cc3c(cc2[n-]1)OCCO3 ZINC000006604860 170218297 /nfs/dbraw/zinc/21/82/97/170218297.db2.gz MKGMUPKDUUQJPJ-UHFFFAOYSA-N -1 3 295.363 4.336 50 0 CIAAHM Cc1ccc(CSc2n[n-]c(-c3cccs3)n2)cc1 ZINC000006709887 170231187 /nfs/dbraw/zinc/23/11/87/170231187.db2.gz KSYHKHOMTHIFQO-UHFFFAOYSA-N -1 3 287.413 4.134 50 0 CIAAHM Cc1ccc(C(=O)Nc2cc(C)c([O-])c(Cl)c2C)cc1 ZINC000016779934 170712548 /nfs/dbraw/zinc/71/25/48/170712548.db2.gz HBNSCSOANUDKBZ-UHFFFAOYSA-N -1 3 289.762 4.223 50 0 CIAAHM C[C@@H](Sc1n[n-]c(-c2cccs2)n1)c1ccccc1 ZINC000008314115 534018733 /nfs/dbraw/zinc/01/87/33/534018733.db2.gz FIANXYCFKNABDE-SNVBAGLBSA-N -1 3 287.413 4.387 50 0 CIAAHM O=C(Nc1ccccc1[O-])Nc1cccc2ccccc21 ZINC000000390021 567828208 /nfs/dbraw/zinc/82/82/08/567828208.db2.gz HSYSAEXEGYZHTJ-UHFFFAOYSA-N -1 3 278.311 4.189 50 0 CIAAHM CCCCCCc1cc2c3c(c(=O)oc2cc1[O-])CCC3 ZINC000001750790 567843263 /nfs/dbraw/zinc/84/32/63/567843263.db2.gz HKRTWMSWQQWSPH-UHFFFAOYSA-N -1 3 286.371 4.110 50 0 CIAAHM [O-]c1ccc(/C=C/c2nc3ccccc3s2)cc1 ZINC000003864757 567854420 /nfs/dbraw/zinc/85/44/20/567854420.db2.gz WJUPCLKTBZSLIH-JXMROGBWSA-N -1 3 253.326 4.172 50 0 CIAAHM COc1cccc([O-])c1-c1nc2c([nH]1)c(C)c(C)c(C)c2C ZINC000067654112 567900042 /nfs/dbraw/zinc/90/00/42/567900042.db2.gz NLRJXLIMYRJPHN-UHFFFAOYSA-N -1 3 296.370 4.178 50 0 CIAAHM S=c1[n-]c(-c2ccccc2Cl)nc2ccccc21 ZINC000003887491 169920300 /nfs/dbraw/zinc/92/03/00/169920300.db2.gz MEJJMAINUWVBEV-UHFFFAOYSA-N -1 3 272.760 4.239 50 0 CIAAHM [O-]c1ccc(Cl)cc1-c1cc(-c2cccc(F)c2)[nH]n1 ZINC000005687346 170128968 /nfs/dbraw/zinc/12/89/68/170128968.db2.gz ZQEIOZATVZXFSB-UHFFFAOYSA-N -1 3 288.709 4.242 50 0 CIAAHM Cc1nccc(Sc2cccc(C(F)(F)F)c2)c1[O-] ZINC000005798653 170141474 /nfs/dbraw/zinc/14/14/74/170141474.db2.gz GULMVGWGTIVLAU-UHFFFAOYSA-N -1 3 285.290 4.266 50 0 CIAAHM CC[C@H](C)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000007052492 170264331 /nfs/dbraw/zinc/26/43/31/170264331.db2.gz AAVRDZXVAIBEAW-ZDUSSCGKSA-N -1 3 289.400 4.001 50 0 CIAAHM O=C(c1nc2ccccc2[n-]1)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000009913607 170390701 /nfs/dbraw/zinc/39/07/01/170390701.db2.gz OOECYCGYHJDWPJ-QWHCGFSZSA-N -1 3 296.757 4.203 50 0 CIAAHM Cc1oc2c(c1C)c(C)cc1o/c(=N/[O-])c3c(c21)CCCC3 ZINC000013726073 170582359 /nfs/dbraw/zinc/58/23/59/170582359.db2.gz UKZNKHNDFWHEMS-VHEBQXMUSA-N -1 3 297.354 4.273 50 0 CIAAHM COc1ccc(-c2noc([N-]c3cc(C)cc(C)c3)n2)cc1 ZINC000071928076 176301992 /nfs/dbraw/zinc/30/19/92/176301992.db2.gz HEQJGKGHUCDHEN-UHFFFAOYSA-N -1 3 295.342 4.106 50 0 CIAAHM Cc1ccc([N-]c2nc(-c3ccccc3F)no2)cc1C ZINC000071928177 176302301 /nfs/dbraw/zinc/30/23/01/176302301.db2.gz KMSYSMFWNYVSSS-UHFFFAOYSA-N -1 3 283.306 4.236 50 0 CIAAHM O=c1cc(C=Cc2ccc(C(F)F)cc2)nc(C2CC2)[n-]1 ZINC000558453557 327095384 /nfs/dbraw/zinc/09/53/84/327095384.db2.gz AOOSLLHCVWGPIT-BAQGIRSFSA-N -1 3 288.297 4.168 50 0 CIAAHM C[C@H]1CN(Cc2ccccc2)c2ccccc2[N-]C1=S ZINC000004030161 567185414 /nfs/dbraw/zinc/18/54/14/567185414.db2.gz FSZLVKIZHUFJFK-ZDUSSCGKSA-N -1 3 282.412 4.303 50 0 CIAAHM CC(C)Cc1ccc([C@@H](C)C(=O)Nc2ccccc2[O-])cc1 ZINC000000146314 567820510 /nfs/dbraw/zinc/82/05/10/567820510.db2.gz UMZHDHGUJFZBPU-CQSZACIVSA-N -1 3 297.398 4.333 50 0 CIAAHM O=C(Oc1ccccc1)c1cc(Cl)c2ccccc2c1[O-] ZINC000000402525 567829344 /nfs/dbraw/zinc/82/93/44/567829344.db2.gz PRPJEXLNOGLBCN-UHFFFAOYSA-N -1 3 298.725 4.418 50 0 CIAAHM Cc1oc2c(cc3c4c(/c(=N\[O-])oc3c2C)CCCC4)c1C ZINC000013693551 567866961 /nfs/dbraw/zinc/86/69/61/567866961.db2.gz SWFGMXBBYDZOOD-VHEBQXMUSA-N -1 3 297.354 4.273 50 0 CIAAHM Cc1c2cc([O-])ccc2oc(=O)c1-c1cccc(Cl)c1 ZINC000000058104 169521276 /nfs/dbraw/zinc/52/12/76/169521276.db2.gz AXTXAKVFCNXMHV-UHFFFAOYSA-N -1 3 286.714 4.127 50 0 biogenic,in-vitro CIAAHM Cc1ccc(NC(=O)c2ccc(C(C)(C)C)cc2)c([O-])c1 ZINC000000383790 169624777 /nfs/dbraw/zinc/62/47/77/169624777.db2.gz MJLKDHPKMZUXHL-UHFFFAOYSA-N -1 3 283.371 4.250 50 0 CIAAHM [O-]c1cccc2ccc(/C=C/c3ccsc3)nc12 ZINC000005127728 170068791 /nfs/dbraw/zinc/06/87/91/170068791.db2.gz LPVYCNOMMFYQJY-GQCTYLIASA-N -1 3 253.326 4.172 50 0 CIAAHM Cc1ccc(NC(=O)CCCC2CCCCC2)c([O-])c1 ZINC000006454134 170202515 /nfs/dbraw/zinc/20/25/15/170202515.db2.gz SCLMQKBEVWQUAC-UHFFFAOYSA-N -1 3 275.392 4.390 50 0 CIAAHM S=c1[n-]c(-c2ccc(Cl)cc2)nc2ccccc21 ZINC000008436567 170336571 /nfs/dbraw/zinc/33/65/71/170336571.db2.gz DKFARJWFOPYXTN-UHFFFAOYSA-N -1 3 272.760 4.239 50 0 CIAAHM Fc1ccc(Cc2nc3ccccc3[n-]c2=S)cc1 ZINC000020848056 171276121 /nfs/dbraw/zinc/27/61/21/171276121.db2.gz DUMIEMMCLRCROJ-UHFFFAOYSA-N -1 3 270.332 4.022 50 0 CIAAHM COc1ccc(-c2noc([N-]c3ccc(C)c(C)c3)n2)cc1 ZINC000071928094 176302233 /nfs/dbraw/zinc/30/22/33/176302233.db2.gz AWXMVEIUJONXKU-UHFFFAOYSA-N -1 3 295.342 4.106 50 0 CIAAHM CCc1ccc(-c2nc(-c3ccc(O)cc3[O-])cs2)cc1 ZINC000018941336 566829625 /nfs/dbraw/zinc/82/96/25/566829625.db2.gz HQVAKUNSWHCUFI-UHFFFAOYSA-N -1 3 297.379 4.451 50 0 CIAAHM S=c1ccc(Cc2ccc(Cl)cc2Cl)n[n-]1 ZINC000003052260 567157208 /nfs/dbraw/zinc/15/72/08/567157208.db2.gz AOKAGOZDKVLYMU-UHFFFAOYSA-N -1 3 271.172 4.037 50 0 CIAAHM O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1[O-] ZINC000000019094 567816601 /nfs/dbraw/zinc/81/66/01/567816601.db2.gz FBOTUXGDYMWIMI-UHFFFAOYSA-N -1 3 296.248 4.055 50 0 CIAAHM Cc1c2cc(Cl)ccc2oc(=O)c1-c1ccc([O-])cc1 ZINC000000057896 567817261 /nfs/dbraw/zinc/81/72/61/567817261.db2.gz YOYOHZSEUALNOY-UHFFFAOYSA-N -1 3 286.714 4.127 50 0 CIAAHM CC(C)Cc1ccc([C@H](C)C(=O)Nc2ccccc2[O-])cc1 ZINC000000146315 567820217 /nfs/dbraw/zinc/82/02/17/567820217.db2.gz UMZHDHGUJFZBPU-AWEZNQCLSA-N -1 3 297.398 4.333 50 0 CIAAHM CC[C@H](C(=O)Nc1cc(Cl)ccc1[O-])c1ccccc1 ZINC000000363595 567826949 /nfs/dbraw/zinc/82/69/49/567826949.db2.gz WUYXQHDIIGWPPD-ZDUSSCGKSA-N -1 3 289.762 4.178 50 0 CIAAHM CC(C)(C)[C@@H]1CCc2c(sc3[n-]c(=S)nc(N)c23)C1 ZINC000000443408 567830251 /nfs/dbraw/zinc/83/02/51/567830251.db2.gz YKKJFUJYPAPFRD-SSDOTTSWSA-N -1 3 293.461 4.087 50 0 CIAAHM CC(=O)c1c([O-])c2ccccc2cc1-c1ccccc1 ZINC000003847974 567853952 /nfs/dbraw/zinc/85/39/52/567853952.db2.gz OSKBFVLSCGPOJM-UHFFFAOYSA-N -1 3 262.308 4.415 50 0 CIAAHM CCCCc1c/c(=N\[O-])oc2cc3occ(C)c3cc12 ZINC000013722405 567867623 /nfs/dbraw/zinc/86/76/23/567867623.db2.gz PWMLFSAZSCUHSD-WUKNDPDISA-N -1 3 271.316 4.120 50 0 CIAAHM [O-]c1cccc2ccc(/C=C/c3ccc(F)c(F)c3)nc12 ZINC000015670776 570337428 /nfs/dbraw/zinc/33/74/28/570337428.db2.gz RRNRYHLHUWESNN-QPJJXVBHSA-N -1 3 283.277 4.389 50 0 CIAAHM CC1=Nc2c(c(=O)[n-]n2C(C)C)[C@@H](c2ccccc2)S1 ZINC000071284370 176109359 /nfs/dbraw/zinc/10/93/59/176109359.db2.gz YBZDKVGDAGDYFN-CYBMUJFWSA-N -1 3 287.388 4.056 50 0 CIAAHM COc1cccc(-c2noc([N-]c3ccc(C)c(C)c3)n2)c1 ZINC000071928083 176302075 /nfs/dbraw/zinc/30/20/75/176302075.db2.gz YAQVRKYZYLFISM-UHFFFAOYSA-N -1 3 295.342 4.106 50 0 CIAAHM Cc1cc(C)cc([N-]c2nc(-c3ccccc3)no2)c1 ZINC000071928160 176302116 /nfs/dbraw/zinc/30/21/16/176302116.db2.gz FXXLQAHAIHHWSN-UHFFFAOYSA-N -1 3 265.316 4.097 50 0 CIAAHM CCc1ccc([N-]c2nc(-c3ccc(OC)cc3)no2)cc1 ZINC000071928100 176302320 /nfs/dbraw/zinc/30/23/20/176302320.db2.gz XLYYNRCTBIPNFP-UHFFFAOYSA-N -1 3 295.342 4.051 50 0 CIAAHM CC(C)(C)C1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000012735221 566869139 /nfs/dbraw/zinc/86/91/39/566869139.db2.gz ADRAFKCEXRBHQR-UHFFFAOYSA-N -1 3 275.392 4.183 50 0 CIAAHM COc1ccc(C)cc1NC(=O)Sc1ccc([O-])cc1 ZINC000000399189 566909848 /nfs/dbraw/zinc/90/98/48/566909848.db2.gz BTCKULMPZZYQGB-UHFFFAOYSA-N -1 3 289.356 4.033 50 0 CIAAHM CC[C@@H](C(=O)Nc1cc(Cl)ccc1[O-])c1ccccc1 ZINC000000363596 567827125 /nfs/dbraw/zinc/82/71/25/567827125.db2.gz WUYXQHDIIGWPPD-CYBMUJFWSA-N -1 3 289.762 4.178 50 0 CIAAHM O=C(c1ccco1)c1coc2c1cc([O-])c1ccccc21 ZINC000000480015 567832733 /nfs/dbraw/zinc/83/27/33/567832733.db2.gz VPBFJKVUERJIDN-UHFFFAOYSA-N -1 3 278.263 4.116 50 0 CIAAHM Cc1ccc(-c2cc(C(=O)[N-]c3ccccc3F)on2)cc1 ZINC000032922744 567873631 /nfs/dbraw/zinc/87/36/31/567873631.db2.gz JWBZCHKYIFHLJE-UHFFFAOYSA-N -1 3 296.301 4.041 50 0 CIAAHM C[C@@H]1CC(=S)[N-]c2ccccc2N1Cc1ccccc1 ZINC000017820796 567875916 /nfs/dbraw/zinc/87/59/16/567875916.db2.gz BIJCRLFOUUJECO-CYBMUJFWSA-N -1 3 282.412 4.445 50 0 CIAAHM Cc1c([O-])ccc(C(=O)Cc2nc3ccccc3s2)c1O ZINC000100867074 567913901 /nfs/dbraw/zinc/91/39/01/567913901.db2.gz OANRYRHWINQEOQ-JYRVWZFOSA-N -1 3 299.351 4.072 50 0 CIAAHM CCCN([O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000095627590 185016928 /nfs/dbraw/zinc/01/69/28/185016928.db2.gz VAAHBPMVRXMSHZ-UHFFFAOYSA-N -1 3 297.354 4.037 50 0 CIAAHM Cc1ccsc1/C=C/c1ccc2cccc([O-])c2n1 ZINC000005102600 170066386 /nfs/dbraw/zinc/06/63/86/170066386.db2.gz DDSOYQBTCXEPSQ-BQYQJAHWSA-N -1 3 267.353 4.481 50 0 CIAAHM Fc1ccc(-c2cc3[n-]cnc(=S)c3s2)cc1 ZINC000006085074 170174784 /nfs/dbraw/zinc/17/47/84/170174784.db2.gz ZCBLSGFAEUWPDH-UHFFFAOYSA-N -1 3 262.334 4.160 50 0 CIAAHM Cc1ccc(/C=C/c2ccc3cccc([O-])c3n2)cc1 ZINC000007586329 170291199 /nfs/dbraw/zinc/29/11/99/170291199.db2.gz VYKUKLKRBHZINP-PKNBQFBNSA-N -1 3 261.324 4.419 50 0 CIAAHM Cc1cccc(-c2cc3[n-]cnc(=S)c3s2)c1 ZINC000019797142 170869463 /nfs/dbraw/zinc/86/94/63/170869463.db2.gz VBFJFZARVUQECX-UHFFFAOYSA-N -1 3 258.371 4.329 50 0 CIAAHM C[C@H](C(=O)Nc1ccc([O-])cc1F)c1cc2ccccc2o1 ZINC000095468976 567136307 /nfs/dbraw/zinc/13/63/07/567136307.db2.gz OPPLWQYMFJIROZ-JTQLQIEISA-N -1 3 299.301 4.020 50 0 CIAAHM C[C@@H]1CN(Cc2ccccc2)c2ccccc2[N-]C1=S ZINC000004030160 567184730 /nfs/dbraw/zinc/18/47/30/567184730.db2.gz FSZLVKIZHUFJFK-CYBMUJFWSA-N -1 3 282.412 4.303 50 0 CIAAHM COc1ccccc1/C=C/c1ccc2cccc([O-])c2n1 ZINC000004140788 567855269 /nfs/dbraw/zinc/85/52/69/567855269.db2.gz SSFDSTXQTAPERF-PKNBQFBNSA-N -1 3 277.323 4.119 50 0 CIAAHM COc1cccc(/C=C/c2ccc3cccc([O-])c3n2)c1 ZINC000004140786 567855513 /nfs/dbraw/zinc/85/55/13/567855513.db2.gz SADQNNIVDUABSE-CSKARUKUSA-N -1 3 277.323 4.119 50 0 CIAAHM Cc1cccc(/C=C/c2ccc3cccc([O-])c3n2)c1O ZINC000004151547 567855899 /nfs/dbraw/zinc/85/58/99/567855899.db2.gz ATHPZKYAVTVUEW-PKNBQFBNSA-N -1 3 277.323 4.125 50 0 CIAAHM Cc1c/c(=N\[O-])oc2c(C)c3occ(C(C)(C)C)c3cc12 ZINC000013690098 567867011 /nfs/dbraw/zinc/86/70/11/567867011.db2.gz JFYTWROKVSFZHM-NBVRZTHBSA-N -1 3 285.343 4.383 50 0 CIAAHM [O-]c1ccc(Cl)cc1-c1cc(-c2ccccc2)[nH]n1 ZINC000013130585 567882390 /nfs/dbraw/zinc/88/23/90/567882390.db2.gz GQKWBLRKKSSCQQ-UHFFFAOYSA-N -1 3 270.719 4.103 50 0 aggregator CIAAHM Cc1ccc(-c2cc([O-])cc(Br)c2)cc1 ZINC000065343742 567898729 /nfs/dbraw/zinc/89/87/29/567898729.db2.gz BGFXGGWENWFXGU-UHFFFAOYSA-N -1 3 263.134 4.130 50 0 CIAAHM O=C(Nc1ccc(Cl)c(Cl)c1)Nc1ccccc1[O-] ZINC000000408598 567931271 /nfs/dbraw/zinc/93/12/71/567931271.db2.gz YHWKVEPWZDIOJF-UHFFFAOYSA-N -1 3 297.141 4.343 50 0 CIAAHM O=Cc1c2cc([O-])ccc2oc1-c1ccc(Cl)cc1 ZINC000000333976 169609745 /nfs/dbraw/zinc/60/97/45/169609745.db2.gz FCPWONWYBIFDAU-UHFFFAOYSA-N -1 3 272.687 4.271 50 0 CIAAHM Cc1[n-]n2c(nc(C(C)C)cc2=S)c1-c1ccccc1 ZINC000006130605 170178953 /nfs/dbraw/zinc/17/89/53/170178953.db2.gz QUTNFHLUDSAWII-UHFFFAOYSA-N -1 3 283.400 4.117 50 0 CIAAHM [O-]c1cccc(/C=C/c2nc3cc(Cl)ccc3o2)c1 ZINC000008321207 170331149 /nfs/dbraw/zinc/33/11/49/170331149.db2.gz SXMLHSJLMDNXRG-QPJJXVBHSA-N -1 3 271.703 4.357 50 0 CIAAHM O=C(c1nc2ccccc2[n-]1)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000009913604 170390496 /nfs/dbraw/zinc/39/04/96/170390496.db2.gz OOECYCGYHJDWPJ-OLZOCXBDSA-N -1 3 296.757 4.203 50 0 CIAAHM Cc1nc(C)c(C(=O)[N-]c2ccccc2SC(C)C)o1 ZINC000089558235 566984718 /nfs/dbraw/zinc/98/47/18/566984718.db2.gz SCDCUKZQTBFHTO-UHFFFAOYSA-N -1 3 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