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-])C1CCN(c2cc(Nc3cccc(F)c3)ncn2)CC1 ZINC000217360799 542877155 /nfs/dbraw/zinc/87/71/55/542877155.db2.gz IKHXZJBUZNFVAV-UHFFFAOYSA-N -1 0 316.336 2.660 40 70 DFIBRM Cc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000218361691 398345789 /nfs/dbraw/zinc/34/57/89/398345789.db2.gz BVBAJLBCSCBTQJ-HRCADAONSA-N -1 0 316.378 2.636 40 70 DFIBRM COC(=O)[C@@]1(C(=O)[O-])C[C@@H]1c1c(OC)ccc2ccccc21 ZINC000217454238 257132399 /nfs/dbraw/zinc/13/23/99/257132399.db2.gz SSMXSCDRERMABQ-PXAZEXFGSA-N -1 0 300.310 2.580 40 70 DFIBRM O=C([O-])c1cc(OCc2ccc(F)cc2)cc([N+](=O)[O-])c1O ZINC000216846137 426561921 /nfs/dbraw/zinc/56/19/21/426561921.db2.gz QDKVRNLXYLGLDK-UHFFFAOYSA-N -1 0 307.233 2.717 40 70 DFIBRM NN=c1[n-]nc(-c2cccc(OCc3cccc(F)c3)c2)o1 ZINC000216801367 563855267 /nfs/dbraw/zinc/85/52/67/563855267.db2.gz SYUZOBJXGUUGBZ-UHFFFAOYSA-N -1 0 300.293 2.740 40 70 DFIBRM Cc1ccc(Nc2cc(N3CCC[C@@H](C(=O)[O-])C3)ncn2)cc1 ZINC000217362818 542877267 /nfs/dbraw/zinc/87/72/67/542877267.db2.gz NKCQFLFKSFGWHJ-CYBMUJFWSA-N -1 0 312.373 2.830 40 70 DFIBRM C=CCNC(=S)Nc1cc(OC)c(C(=O)[O-])cc1Cl ZINC000216930292 201505711 /nfs/dbraw/zinc/50/57/11/201505711.db2.gz UCTAOSXVNLABLL-UHFFFAOYSA-N -1 0 300.767 2.519 40 70 DFIBRM Cc1nc(Nc2ccccc2)cc(N2CCC[C@H](C(=O)[O-])C2)n1 ZINC000217362495 542877120 /nfs/dbraw/zinc/87/71/20/542877120.db2.gz RSGRFVGTNKETMW-ZDUSSCGKSA-N -1 0 312.373 2.830 40 70 DFIBRM CC(C)NC(=S)Nc1ccc(Br)cc1C(=O)[O-] ZINC000216931270 426560833 /nfs/dbraw/zinc/56/08/33/426560833.db2.gz AWFUVSYLENHPPD-UHFFFAOYSA-N -1 0 317.208 2.842 40 70 DFIBRM Cc1nn(CC(=O)[O-])c(C)c1[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000217458656 257132641 /nfs/dbraw/zinc/13/26/41/257132641.db2.gz QMEDTWHNKRIZAQ-LBPRGKRZSA-N -1 0 323.393 2.657 40 70 DFIBRM O=C([O-])[C@H]1CCCN(c2cc(Nc3cccc(F)c3)ncn2)C1 ZINC000217364274 542877130 /nfs/dbraw/zinc/87/71/30/542877130.db2.gz BEKFSNGMDRBVHT-NSHDSACASA-N -1 0 316.336 2.660 40 70 DFIBRM Cc1ccc(Nc2cc(N3CCC[C@H](C(=O)[O-])C3)ncn2)cc1 ZINC000217362904 542877203 /nfs/dbraw/zinc/87/72/03/542877203.db2.gz NKCQFLFKSFGWHJ-ZDUSSCGKSA-N -1 0 312.373 2.830 40 70 DFIBRM O=C([O-])[C@@H]1CCCN(c2cc(Nc3ccc(F)cc3)ncn2)C1 ZINC000217363610 542877458 /nfs/dbraw/zinc/87/74/58/542877458.db2.gz AKMXPWZTZHEYLL-LLVKDONJSA-N -1 0 316.336 2.660 40 70 DFIBRM COc1cccc([C@H]2C[C@@]23C(=O)Nc2ccc(C(=O)[O-])cc23)c1 ZINC000217475711 257132348 /nfs/dbraw/zinc/13/23/48/257132348.db2.gz MUWCRAUDYHYSAW-KDOFPFPSSA-N -1 0 309.321 2.771 40 70 DFIBRM COc1ccccc1[C@H]1C[C@]12C(=O)Nc1ccc(C(=O)[O-])cc12 ZINC000217475515 257132445 /nfs/dbraw/zinc/13/24/45/257132445.db2.gz MLCIKMGNIIQANI-FZKQIMNGSA-N -1 0 309.321 2.771 40 70 DFIBRM O=C([O-])C1=Cc2ccccc2O[C@]1(OCCF)C(F)(F)F ZINC000217810099 257131819 /nfs/dbraw/zinc/13/18/19/257131819.db2.gz YNPJHSQXEYHEPB-LBPRGKRZSA-N -1 0 306.211 2.792 40 70 DFIBRM COC(=O)[C@]1(C(=O)[O-])C[C@@H]1c1c(OC)ccc2ccccc21 ZINC000217454157 257132184 /nfs/dbraw/zinc/13/21/84/257132184.db2.gz SSMXSCDRERMABQ-SJKOYZFVSA-N -1 0 300.310 2.580 40 70 DFIBRM COc1ccc([C@@H]2C[C@@]23C(=O)Nc2ccc(C(=O)[O-])cc23)cc1 ZINC000217475977 257132329 /nfs/dbraw/zinc/13/23/29/257132329.db2.gz LDAPUXLKXOPVGQ-KSSFIOAISA-N -1 0 309.321 2.771 40 70 DFIBRM O=C([O-])[C@H]1CCCN(c2cc(Nc3ccccc3F)ncn2)C1 ZINC000217364459 542877089 /nfs/dbraw/zinc/87/70/89/542877089.db2.gz ZIHKQXQHDMLMDD-NSHDSACASA-N -1 0 316.336 2.660 40 70 DFIBRM Cc1nc(Nc2ccccc2)cc(N2CCC(C(=O)[O-])CC2)n1 ZINC000217360334 542877167 /nfs/dbraw/zinc/87/71/67/542877167.db2.gz HEFHBUKSZQXANP-UHFFFAOYSA-N -1 0 312.373 2.830 40 70 DFIBRM Cc1ccc([C@@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H]2C(=O)[O-])cc1 ZINC000218361833 398345654 /nfs/dbraw/zinc/34/56/54/398345654.db2.gz BVBAJLBCSCBTQJ-ARFHVFGLSA-N -1 0 316.378 2.636 40 70 DFIBRM O=C([O-])c1cc(OCc2cccc(F)c2)cc([N+](=O)[O-])c1O ZINC000216846180 426562906 /nfs/dbraw/zinc/56/29/06/426562906.db2.gz CQUFEGLNTINLSC-UHFFFAOYSA-N -1 0 307.233 2.717 40 70 DFIBRM Cc1ccc(S(=O)(=O)[C@H]2[C@@H](C(=O)[O-])[C@@H]2c2ccccc2)cc1 ZINC000218051956 426564429 /nfs/dbraw/zinc/56/44/29/426564429.db2.gz PXBKHZFENFUAOZ-HRCADAONSA-N -1 0 316.378 2.636 40 70 DFIBRM COc1cccc([C@H]2C[C@]23C(=O)Nc2ccc(C(=O)[O-])cc23)c1 ZINC000217475873 257132670 /nfs/dbraw/zinc/13/26/70/257132670.db2.gz MUWCRAUDYHYSAW-RDTXWAMCSA-N -1 0 309.321 2.771 40 70 DFIBRM Cc1ccccc1COc1cc(O)c(C(=O)[O-])cc1[N+](=O)[O-] ZINC000216933339 426562651 /nfs/dbraw/zinc/56/26/51/426562651.db2.gz VFWOWIAJYPPHMS-UHFFFAOYSA-N -1 0 303.270 2.886 40 70 DFIBRM Cc1cccc(C(=O)[O-])c1OCC(=O)Nc1ccc(F)cc1 ZINC000217720973 201524101 /nfs/dbraw/zinc/52/41/01/201524101.db2.gz IBAMPNMWYBXLDE-UHFFFAOYSA-N -1 0 303.289 2.850 40 70 DFIBRM COc1ccccc1NC(=O)COc1c(C)cccc1C(=O)[O-] ZINC000217721955 201524292 /nfs/dbraw/zinc/52/42/92/201524292.db2.gz VYVBJPMMJJXZKQ-UHFFFAOYSA-N -1 0 315.325 2.719 40 70 DFIBRM COc1cccc([C@@H]2C[C@@]23C(=O)Nc2ccc(C(=O)[O-])cc23)c1 ZINC000217475636 257132167 /nfs/dbraw/zinc/13/21/67/257132167.db2.gz MUWCRAUDYHYSAW-KSSFIOAISA-N -1 0 309.321 2.771 40 70 DFIBRM Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccccc3)[C@H]2C(=O)[O-])cc1 ZINC000218051791 426566609 /nfs/dbraw/zinc/56/66/09/426566609.db2.gz PXBKHZFENFUAOZ-ARFHVFGLSA-N -1 0 316.378 2.636 40 70 DFIBRM Cc1cccc(COc2cc(O)c(C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000216932937 426561163 /nfs/dbraw/zinc/56/11/63/426561163.db2.gz PNGXWSQRUSERIE-UHFFFAOYSA-N -1 0 303.270 2.886 40 70 DFIBRM O=C([O-])C1CCN(c2cc(Nc3ccc(F)cc3)ncn2)CC1 ZINC000217360575 542877554 /nfs/dbraw/zinc/87/75/54/542877554.db2.gz YZSKPCHDDWBGDB-UHFFFAOYSA-N -1 0 316.336 2.660 40 70 DFIBRM O=C([O-])c1cc(Br)c(OCc2cccnc2)cc1O ZINC000216933635 426562006 /nfs/dbraw/zinc/56/20/06/426562006.db2.gz KDMRQYHFJLANPV-UHFFFAOYSA-N -1 0 324.130 2.827 40 70 DFIBRM COc1ccccc1[C@H]1C[C@@]12C(=O)Nc1ccc(C(=O)[O-])cc12 ZINC000217475343 257132211 /nfs/dbraw/zinc/13/22/11/257132211.db2.gz MLCIKMGNIIQANI-ACJLOTCBSA-N -1 0 309.321 2.771 40 70 DFIBRM Cc1nn(CC(=O)[O-])c(C)c1[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000217458748 257132689 /nfs/dbraw/zinc/13/26/89/257132689.db2.gz QMEDTWHNKRIZAQ-GFCCVEGCSA-N -1 0 323.393 2.657 40 70 DFIBRM Cc1nc(-c2ccc(C(C)(C)C)cc2)[nH]c(=O)c1CC(=O)[O-] ZINC000217394442 542877028 /nfs/dbraw/zinc/87/70/28/542877028.db2.gz CRANCBGHLFQZKL-UHFFFAOYSA-N -1 0 300.358 2.670 40 70 DFIBRM Cc1nc(-c2c([O-])c(Br)c(C)oc2=O)cs1 ZINC000218309766 257130822 /nfs/dbraw/zinc/13/08/22/257130822.db2.gz MLCNXLQIXHCJCA-UHFFFAOYSA-N -1 0 302.149 2.848 40 70 DFIBRM COc1ccc([C@@H]2C[C@]23C(=O)Nc2ccc(C(=O)[O-])cc23)cc1 ZINC000217476142 257132597 /nfs/dbraw/zinc/13/25/97/257132597.db2.gz LDAPUXLKXOPVGQ-KBXCAEBGSA-N -1 0 309.321 2.771 40 70 DFIBRM Cc1cccc(C(=O)[O-])c1OCC(=O)Nc1ccccc1F ZINC000217720868 201523700 /nfs/dbraw/zinc/52/37/00/201523700.db2.gz XOODSCMZVGGKOS-UHFFFAOYSA-N -1 0 303.289 2.850 40 70 DFIBRM COc1ccc(NC(=O)COc2c(C)cccc2C(=O)[O-])cc1 ZINC000217722181 542877965 /nfs/dbraw/zinc/87/79/65/542877965.db2.gz OCHCJQVWCXSEPB-UHFFFAOYSA-N -1 0 315.325 2.719 40 70 DFIBRM CCNc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1 ZINC000217714308 542878036 /nfs/dbraw/zinc/87/80/36/542878036.db2.gz BRVMAULZVAOCJR-UHFFFAOYSA-N -1 0 320.370 2.617 40 70 DFIBRM O=C([O-])c1cc([N+](=O)[O-])c(OCc2ccc(F)cc2)cc1O ZINC000216933421 426561549 /nfs/dbraw/zinc/56/15/49/426561549.db2.gz HXUUCNTZUVNZNY-UHFFFAOYSA-N -1 0 307.233 2.717 40 70 DFIBRM O=C([O-])c1cc([N+](=O)[O-])c(OCc2cccc(F)c2)cc1O ZINC000216933450 426562427 /nfs/dbraw/zinc/56/24/27/426562427.db2.gz YRCAAZYQCBKSLD-UHFFFAOYSA-N -1 0 307.233 2.717 40 70 DFIBRM O=C([O-])[C@H]1CCCN(c2cc(Nc3ccc(F)cc3)ncn2)C1 ZINC000217363691 542877146 /nfs/dbraw/zinc/87/71/46/542877146.db2.gz AKMXPWZTZHEYLL-NSHDSACASA-N -1 0 316.336 2.660 40 70 DFIBRM COc1ccc([C@H]2C[C@]23C(=O)Nc2ccc(C(=O)[O-])cc23)cc1 ZINC000217476233 257132636 /nfs/dbraw/zinc/13/26/36/257132636.db2.gz LDAPUXLKXOPVGQ-RDTXWAMCSA-N -1 0 309.321 2.771 40 70 DFIBRM COc1cccc(NC(=O)COc2c(C)cccc2C(=O)[O-])c1 ZINC000217722073 542878060 /nfs/dbraw/zinc/87/80/60/542878060.db2.gz SAPQXAAVSWZWGM-UHFFFAOYSA-N -1 0 315.325 2.719 40 70 DFIBRM Cc1ccc(COc2cc(O)c(C(=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000216933366 426561628 /nfs/dbraw/zinc/56/16/28/426561628.db2.gz ABPOTHLKTGBICR-UHFFFAOYSA-N -1 0 303.270 2.886 40 70 DFIBRM COc1ccc(-n2c(C)c(C(=O)[O-])cnc2=S)c(OC)c1 ZINC000217676689 295050653 /nfs/dbraw/zinc/05/06/53/295050653.db2.gz AQXSMQQOPCKLSS-UHFFFAOYSA-N -1 0 306.343 2.626 40 70 DFIBRM O=C([O-])[C@@H]1CCCN(c2cc(Nc3cccc(F)c3)ncn2)C1 ZINC000217364183 542877162 /nfs/dbraw/zinc/87/71/62/542877162.db2.gz BEKFSNGMDRBVHT-LLVKDONJSA-N -1 0 316.336 2.660 40 70 DFIBRM O=C([O-])c1cc(OCc2cccnc2)cc(Br)c1O ZINC000216846530 426562216 /nfs/dbraw/zinc/56/22/16/426562216.db2.gz RSKSBLAHORTKDU-UHFFFAOYSA-N -1 0 324.130 2.827 40 70 DFIBRM Cc1ccccc1COc1cc(C(=O)[O-])c(O)c([N+](=O)[O-])c1 ZINC000216753568 563941482 /nfs/dbraw/zinc/94/14/82/563941482.db2.gz ZYYQDQWPPMUVEV-UHFFFAOYSA-N -1 0 303.270 2.886 40 70 DFIBRM O=C([O-])C1=Cc2ccccc2O[C@@]1(OCCF)C(F)(F)F ZINC000217810024 257131367 /nfs/dbraw/zinc/13/13/67/257131367.db2.gz YNPJHSQXEYHEPB-GFCCVEGCSA-N -1 0 306.211 2.792 40 70 DFIBRM COC(=O)[C@@]1(C(=O)[O-])C[C@H]1c1c(OC)ccc2ccccc21 ZINC000217454389 257132213 /nfs/dbraw/zinc/13/22/13/257132213.db2.gz SSMXSCDRERMABQ-SJCJKPOMSA-N -1 0 300.310 2.580 40 70 DFIBRM O=C([O-])c1cc(OCc2ccccc2F)cc([N+](=O)[O-])c1O ZINC000216846226 426562194 /nfs/dbraw/zinc/56/21/94/426562194.db2.gz UHMSXAQYYRAGQY-UHFFFAOYSA-N -1 0 307.233 2.717 40 70 DFIBRM Cc1cccc(Nc2cc(N3CCC[C@@H](C(=O)[O-])C3)ncn2)c1 ZINC000217363220 542877046 /nfs/dbraw/zinc/87/70/46/542877046.db2.gz DJRZHMRIDMTXMR-CYBMUJFWSA-N -1 0 312.373 2.830 40 70 DFIBRM COc1cccc(/C=N\[O-])c1OS(=O)(=O)c1ccc(C)cc1 ZINC000216782837 257230829 /nfs/dbraw/zinc/23/08/29/257230829.db2.gz KZKUEAXOLMSUTR-YBEGLDIGSA-N -1 0 321.354 2.579 40 70 DFIBRM O=C([O-])c1cnc(CN2CCC(Cc3ccccc3)CC2)nc1 ZINC000217343631 542877199 /nfs/dbraw/zinc/87/71/99/542877199.db2.gz HLLJICCSPYMRJO-UHFFFAOYSA-N -1 0 311.385 2.630 40 70 DFIBRM O=C([O-])c1cc([N+](=O)[O-])c(OCc2ccccc2F)cc1O ZINC000216933481 426561815 /nfs/dbraw/zinc/56/18/15/426561815.db2.gz JRPUNVZIYPNFTF-UHFFFAOYSA-N -1 0 307.233 2.717 40 70 DFIBRM Cc1cc(SCC(=O)[O-])nc(COc2ccc(F)cc2)n1 ZINC000217691879 542877986 /nfs/dbraw/zinc/87/79/86/542877986.db2.gz WCPBKHQUJHEDLD-UHFFFAOYSA-N -1 0 308.334 2.680 40 70 DFIBRM COc1ccc(C(=O)[O-])cc1NC(=S)NCc1ccccc1 ZINC000216927948 426562423 /nfs/dbraw/zinc/56/24/23/426562423.db2.gz KSZHUJAGVMLHDH-UHFFFAOYSA-N -1 0 316.382 2.880 40 70 DFIBRM Cc1ccc([C@H]2[C@@H](S(=O)(=O)c3ccccc3)[C@@H]2C(=O)[O-])cc1 ZINC000218361774 257130659 /nfs/dbraw/zinc/13/06/59/257130659.db2.gz BVBAJLBCSCBTQJ-BZUAXINKSA-N -1 0 316.378 2.636 40 70 DFIBRM Cc1nc(-c2cc(Cl)cc(Cl)c2)[nH]c(=O)c1CC(=O)[O-] ZINC000217394342 542877051 /nfs/dbraw/zinc/87/70/51/542877051.db2.gz BXVGWJRGLWMWON-UHFFFAOYSA-N -1 0 313.140 2.679 40 70 DFIBRM NN=c1[n-]nc(-c2cccc(OCc3ccccc3F)c2)o1 ZINC000216801476 563855379 /nfs/dbraw/zinc/85/53/79/563855379.db2.gz VABAXRLJTCUEGW-UHFFFAOYSA-N -1 0 300.293 2.740 40 70 DFIBRM Cc1ccc([C@@H]2[C@H](C(=O)[O-])[C@@H]2S(=O)(=O)c2ccccc2)cc1 ZINC000218361613 257130892 /nfs/dbraw/zinc/13/08/92/257130892.db2.gz BVBAJLBCSCBTQJ-OWCLPIDISA-N -1 0 316.378 2.636 40 70 DFIBRM COc1ccccc1[C@@H]1C[C@]12C(=O)Nc1ccc(C(=O)[O-])cc12 ZINC000217475417 257132079 /nfs/dbraw/zinc/13/20/79/257132079.db2.gz MLCIKMGNIIQANI-SCLBCKFNSA-N -1 0 309.321 2.771 40 70 DFIBRM COc1cc(NC(=S)NC(C)C)c(Cl)cc1C(=O)[O-] ZINC000216930215 426561140 /nfs/dbraw/zinc/56/11/40/426561140.db2.gz YSBSSSFIGQXCMV-UHFFFAOYSA-N -1 0 302.783 2.742 40 70 DFIBRM C=CCNC(=S)Nc1cc(C(=O)[O-])ccc1Br ZINC000216928653 426561239 /nfs/dbraw/zinc/56/12/39/426561239.db2.gz OWPVDGVZPVYHHF-UHFFFAOYSA-N -1 0 315.192 2.620 40 70 DFIBRM NN=c1[n-]nc(-c2cccc(OCc3ccc(F)cc3)c2)o1 ZINC000216801538 563855478 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