smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Fc1cc(F)c(CN[C@@H]2CCCc3sccc32)cc1F ZINC000160977845 260195341 /nfs/dbraw/zinc/19/53/41/260195341.db2.gz GQRCYJNFYIFTPQ-CQSZACIVSA-N 0 1 297.345 4.333 20 70 CIIDMN Cc1ncc([C@@H](C)N[C@@H](C)c2cc3ccccc3o2)c(C)n1 ZINC000159910004 261197634 /nfs/dbraw/zinc/19/76/34/261197634.db2.gz UJFYWKOAEXRXLU-YPMHNXCESA-N 0 1 295.386 4.251 20 70 CIIDMN CC(C)n1ccnc1CN[C@@H](c1ccccc1)C(C)(C)C ZINC000160827743 328088477 /nfs/dbraw/zinc/08/84/77/328088477.db2.gz PQPQVXLRTSENGL-KRWDZBQOSA-N 0 1 285.435 4.341 20 70 CIIDMN CCCCOc1cccc(CN[C@H](C)c2ccco2)c1 ZINC000160831363 328088553 /nfs/dbraw/zinc/08/85/53/328088553.db2.gz INYVMUSPBLIVFT-CQSZACIVSA-N 0 1 273.376 4.309 20 70 CIIDMN Cc1ccc(CN(C)Cc2cccc(-c3cccnc3)c2)o1 ZINC000160855189 328089204 /nfs/dbraw/zinc/08/92/04/328089204.db2.gz GIIHHSLKBOLJBK-UHFFFAOYSA-N 0 1 292.382 4.282 20 70 CIIDMN CCC[C@@H](NCc1ccc(C)cc1OC)c1ccccn1 ZINC000159364639 327174787 /nfs/dbraw/zinc/17/47/87/327174787.db2.gz RFZXRZHVPFYAMP-MRXNPFEDSA-N 0 1 284.403 4.030 20 70 CIIDMN CCOc1cccc(CN[C@@H](C)c2ccc(CC)o2)c1 ZINC000159412235 327183255 /nfs/dbraw/zinc/18/32/55/327183255.db2.gz OJTVWCZARZHELX-ZDUSSCGKSA-N 0 1 273.376 4.092 20 70 CIIDMN CCSc1ccc([C@H](C)NCc2ncccc2C)cc1 ZINC000159432802 327189492 /nfs/dbraw/zinc/18/94/92/327189492.db2.gz KCQHIBFLKFEQSS-AWEZNQCLSA-N 0 1 286.444 4.353 20 70 CIIDMN COC[C@@H](C)N[C@@H](c1cc2ccccc2o1)c1ccccc1 ZINC000159731588 327557179 /nfs/dbraw/zinc/55/71/79/327557179.db2.gz MXFQGRQBONMYTN-AUUYWEPGSA-N 0 1 295.382 4.147 20 70 CIIDMN C[C@@H](N[C@@H](C)c1cncc(F)c1)c1cc2ccccc2o1 ZINC000159949942 330854801 /nfs/dbraw/zinc/85/48/01/330854801.db2.gz RPJBXXFREHQQNH-NWDGAFQWSA-N 0 1 284.334 4.379 20 70 CIIDMN CCOc1cccc(CNCc2cc(F)cc(Cl)c2)c1 ZINC000160892633 330878805 /nfs/dbraw/zinc/87/88/05/330878805.db2.gz JPMDYHQNUCZPNE-UHFFFAOYSA-N 0 1 293.769 4.168 20 70 CIIDMN CCCCOc1cccc(CN[C@H](C)c2cncs2)c1 ZINC000160821557 261227126 /nfs/dbraw/zinc/22/71/26/261227126.db2.gz BTKPHWBKRKJHTH-CYBMUJFWSA-N 0 1 290.432 4.173 20 70 CIIDMN CCc1ccc([C@@H](C)N[C@H](CCCO)c2ccccc2)o1 ZINC000160915324 261231257 /nfs/dbraw/zinc/23/12/57/261231257.db2.gz ZNZHPNJIRDWURN-RHSMWYFYSA-N 0 1 287.403 4.006 20 70 CIIDMN C[C@@H](N[C@@H](C)c1cc2ccccc2o1)c1cncc(F)c1 ZINC000159949811 330854775 /nfs/dbraw/zinc/85/47/75/330854775.db2.gz RPJBXXFREHQQNH-NEPJUHHUSA-N 0 1 284.334 4.379 20 70 CIIDMN Fc1cc(F)c(CN[C@H]2CCCc3sccc32)cc1F ZINC000160977981 330882122 /nfs/dbraw/zinc/88/21/22/330882122.db2.gz GQRCYJNFYIFTPQ-AWEZNQCLSA-N 0 1 297.345 4.333 20 70 CIIDMN Cc1nc(CN(C)CC2CC2)oc1-c1ccc(Cl)cc1 ZINC000160911004 261230910 /nfs/dbraw/zinc/23/09/10/261230910.db2.gz SSKARPDUZPYSAB-UHFFFAOYSA-N 0 1 290.794 4.145 20 70 CIIDMN CCc1ccc([C@@H](C)N[C@@H](CCCO)c2ccccc2)o1 ZINC000160915105 261231445 /nfs/dbraw/zinc/23/14/45/261231445.db2.gz ZNZHPNJIRDWURN-PBHICJAKSA-N 0 1 287.403 4.006 20 70 CIIDMN CCc1ccc([C@H](C)N[C@@H](CCCO)c2ccccc2)o1 ZINC000160915216 261231451 /nfs/dbraw/zinc/23/14/51/261231451.db2.gz ZNZHPNJIRDWURN-YOEHRIQHSA-N 0 1 287.403 4.006 20 70 CIIDMN CC[C@H](NCc1cccnc1)c1cccc(Cl)c1F ZINC000161472680 261247566 /nfs/dbraw/zinc/24/75/66/261247566.db2.gz FPNCLUMYSAYPST-AWEZNQCLSA-N 0 1 278.758 4.115 20 70 CIIDMN CC[C@@H](NCc1cccnc1)c1cccc(Cl)c1F ZINC000161472797 261247719 /nfs/dbraw/zinc/24/77/19/261247719.db2.gz FPNCLUMYSAYPST-CQSZACIVSA-N 0 1 278.758 4.115 20 70 CIIDMN Cc1ccc(-c2n[nH]c(NC(=O)CC3=CCCCC3)c2C)o1 ZINC000161358730 264278825 /nfs/dbraw/zinc/27/88/25/264278825.db2.gz GAKRGWAPRJAYRP-UHFFFAOYSA-N 0 1 299.374 4.116 20 70 CIIDMN CC(C)n1ccnc1CN[C@H](c1ccccc1)C(C)(C)C ZINC000160827878 328088455 /nfs/dbraw/zinc/08/84/55/328088455.db2.gz PQPQVXLRTSENGL-QGZVFWFLSA-N 0 1 285.435 4.341 20 70 CIIDMN C[C@@H](N[C@@H]1CCc2ccc(F)cc21)c1cccc(F)c1F ZINC000159487949 327201094 /nfs/dbraw/zinc/20/10/94/327201094.db2.gz CKDCSXVMPVAFRT-QLJPJBMISA-N 0 1 291.316 4.442 20 70 CIIDMN Fc1cc(Cl)cc(CN[C@H]2CCCc3occc32)c1 ZINC000160826355 526300166 /nfs/dbraw/zinc/30/01/66/526300166.db2.gz CTFIJDDGPZSXOX-AWEZNQCLSA-N 0 1 279.742 4.239 20 70 CIIDMN Cc1cc([C@@H](C)NCc2cn3c(cccc3C)n2)c(C)s1 ZINC000160294404 261209683 /nfs/dbraw/zinc/20/96/83/261209683.db2.gz VWAPVQDMXAUEGC-CYBMUJFWSA-N 0 1 299.443 4.172 20 70 CIIDMN CCCCOc1cccc(CN[C@@H](C)c2ccco2)c1 ZINC000160831234 328088482 /nfs/dbraw/zinc/08/84/82/328088482.db2.gz INYVMUSPBLIVFT-AWEZNQCLSA-N 0 1 273.376 4.309 20 70 CIIDMN CC[C@@H](NCc1cn2c(cccc2C)n1)c1ccc(F)cc1 ZINC000160334305 522888618 /nfs/dbraw/zinc/88/86/18/522888618.db2.gz HMWFSOCCLUEBNV-QGZVFWFLSA-N 0 1 297.377 4.023 20 70 CIIDMN CCOc1cccc([C@H](C)N[C@H](C)c2ccco2)c1 ZINC000160186533 261207550 /nfs/dbraw/zinc/20/75/50/261207550.db2.gz WKUZTMKXDNYPAR-QWHCGFSZSA-N 0 1 259.349 4.090 20 70 CIIDMN CCOc1cccc(CN[C@H](C)c2ccc(CC)o2)c1 ZINC000159412104 327183117 /nfs/dbraw/zinc/18/31/17/327183117.db2.gz OJTVWCZARZHELX-CYBMUJFWSA-N 0 1 273.376 4.092 20 70 CIIDMN C[C@H](N[C@H]1CCc2ccc(F)cc21)c1cccc(F)c1F ZINC000159488084 327201077 /nfs/dbraw/zinc/20/10/77/327201077.db2.gz CKDCSXVMPVAFRT-QFYYESIMSA-N 0 1 291.316 4.442 20 70 CIIDMN Cc1ccc(CN[C@H]2CCCOc3cc(C)c(C)cc32)cn1 ZINC000161296084 329925913 /nfs/dbraw/zinc/92/59/13/329925913.db2.gz UPTILQJOUPDSLP-SFHVURJKSA-N 0 1 296.414 4.010 20 70 CIIDMN CCCCN(C)[C@@H](C)c1nnc(-c2ccc(C)c(C)c2)o1 ZINC000160480968 520433117 /nfs/dbraw/zinc/43/31/17/520433117.db2.gz FQKUHKRWGGJOKO-AWEZNQCLSA-N 0 1 287.407 4.146 20 70 CIIDMN Cc1ccc(-c2nnc([C@H](C)N3CCC[C@H](C)C3)o2)cc1C ZINC000160471283 525860927 /nfs/dbraw/zinc/86/09/27/525860927.db2.gz OOZJIIUSUPXMEH-WFASDCNBSA-N 0 1 299.418 4.146 20 70 CIIDMN Oc1ccc(CNCc2c(Cl)oc3ccccc32)cc1 ZINC000161015464 526344483 /nfs/dbraw/zinc/34/44/83/526344483.db2.gz AKEKAPOOCWRGIR-UHFFFAOYSA-N 0 1 287.746 4.082 20 70 CIIDMN CC[C@@H](NCc1cccc(F)c1)c1ccc(F)cc1F ZINC000160735263 327978622 /nfs/dbraw/zinc/97/86/22/327978622.db2.gz WAFRYAHDKQISMZ-MRXNPFEDSA-N 0 1 279.305 4.345 20 70 CIIDMN Cc1n[nH]c(C(C)C)c1C(=O)Nc1cccc(C(C)C)c1 ZINC000159389024 526483853 /nfs/dbraw/zinc/48/38/53/526483853.db2.gz IUBOPFJXFDVRMG-UHFFFAOYSA-N 0 1 285.391 4.217 20 70 CIIDMN Cc1ncc([C@@H](C)N[C@H](C)c2cc3ccccc3o2)c(C)n1 ZINC000159910279 261197607 /nfs/dbraw/zinc/19/76/07/261197607.db2.gz UJFYWKOAEXRXLU-DGCLKSJQSA-N 0 1 295.386 4.251 20 70 CIIDMN CCCCOc1cccc(CN[C@@H](C)c2cncs2)c1 ZINC000160821427 261227381 /nfs/dbraw/zinc/22/73/81/261227381.db2.gz BTKPHWBKRKJHTH-ZDUSSCGKSA-N 0 1 290.432 4.173 20 70 CIIDMN Cc1nc(C(C)C)sc1[C@@H](C)NCc1ccc(C)nc1 ZINC000161274442 261242001 /nfs/dbraw/zinc/24/20/01/261242001.db2.gz SSELIPWUCCXAKF-GFCCVEGCSA-N 0 1 289.448 4.129 20 70 CIIDMN CN(CCC(F)(F)F)Cc1ccc2ccccc2c1 ZINC000159511169 327399891 /nfs/dbraw/zinc/39/98/91/327399891.db2.gz LKLMWVYURHZOKF-UHFFFAOYSA-N 0 1 267.294 4.224 20 70 CIIDMN Fc1ccc(SCCN2CCc3sccc3C2)cc1 ZINC000218020702 333125736 /nfs/dbraw/zinc/12/57/36/333125736.db2.gz ITWJJJNMSGKBQE-UHFFFAOYSA-N 0 1 293.432 4.038 20 70 CIIDMN CC[C@@H](Nc1ccc2c(c1)CN(C)C2)c1ccc(F)cc1 ZINC000160813924 522960330 /nfs/dbraw/zinc/96/03/30/522960330.db2.gz FHPWXEGQIFSCRJ-GOSISDBHSA-N 0 1 284.378 4.334 20 70 CIIDMN C[C@H](N[C@@H]1CCc2ccc(F)cc21)c1cccc(F)c1F ZINC000159487811 327201092 /nfs/dbraw/zinc/20/10/92/327201092.db2.gz CKDCSXVMPVAFRT-MGPLVRAMSA-N 0 1 291.316 4.442 20 70 CIIDMN Cc1ccc([C@@H](C)NCc2cn3c(cccc3C)n2)c(C)c1 ZINC000160323981 327605444 /nfs/dbraw/zinc/60/54/44/327605444.db2.gz OSGBKQRJOBTDME-MRXNPFEDSA-N 0 1 293.414 4.110 20 70 CIIDMN Cc1ccc([C@H](C)NCc2cn3c(cccc3C)n2)cc1C ZINC000160310405 327605831 /nfs/dbraw/zinc/60/58/31/327605831.db2.gz BIWJHWHTOANISP-INIZCTEOSA-N 0 1 293.414 4.110 20 70 CIIDMN c1sc(C2CC2)nc1CN1CC[C@@H](c2ccccc2)C1 ZINC000161506586 526631295 /nfs/dbraw/zinc/63/12/95/526631295.db2.gz KUMFICWJYZQSGK-OAHLLOKOSA-N 0 1 284.428 4.010 20 70 CIIDMN CCOc1cccc([C@H](C)N[C@@H](C)c2ccco2)c1 ZINC000160186275 261207691 /nfs/dbraw/zinc/20/76/91/261207691.db2.gz WKUZTMKXDNYPAR-STQMWFEESA-N 0 1 259.349 4.090 20 70 CIIDMN Cc1cc(N[C@@H]2CCOC(C)(C)C2)c2cc(F)ccc2n1 ZINC000160722465 264253008 /nfs/dbraw/zinc/25/30/08/264253008.db2.gz TZYALACDFVMXCP-CYBMUJFWSA-N 0 1 288.366 4.052 20 70 CIIDMN CCC[C@H](NCc1ccc(C)cc1OC)c1ccccn1 ZINC000159364493 327174757 /nfs/dbraw/zinc/17/47/57/327174757.db2.gz RFZXRZHVPFYAMP-INIZCTEOSA-N 0 1 284.403 4.030 20 70 CIIDMN C[C@@H](N[C@H]1CCc2ccc(F)cc21)c1cccc(F)c1F ZINC000159488179 327201062 /nfs/dbraw/zinc/20/10/62/327201062.db2.gz CKDCSXVMPVAFRT-HWPZZCPQSA-N 0 1 291.316 4.442 20 70 CIIDMN C[C@@H](NCc1cccc2cc[nH]c21)c1ccc(F)cc1F ZINC000218067002 333126337 /nfs/dbraw/zinc/12/63/37/333126337.db2.gz DFHLBVIFABRZKS-LLVKDONJSA-N 0 1 286.325 4.297 20 70 CIIDMN Cc1ncc([C@H](C)N[C@@H](C)c2cc3ccccc3o2)c(C)n1 ZINC000159910144 261197856 /nfs/dbraw/zinc/19/78/56/261197856.db2.gz UJFYWKOAEXRXLU-AAEUAGOBSA-N 0 1 295.386 4.251 20 70 CIIDMN CCOc1cccc([C@@H](C)N[C@@H](C)c2ccco2)c1 ZINC000160186139 261207453 /nfs/dbraw/zinc/20/74/53/261207453.db2.gz WKUZTMKXDNYPAR-OLZOCXBDSA-N 0 1 259.349 4.090 20 70 CIIDMN Cc1cc([C@H](C)NCc2cn3c(cccc3C)n2)c(C)s1 ZINC000160294275 261210204 /nfs/dbraw/zinc/21/02/04/261210204.db2.gz VWAPVQDMXAUEGC-ZDUSSCGKSA-N 0 1 299.443 4.172 20 70 CIIDMN Clc1ccccc1CNCc1cccc2cc[nH]c21 ZINC000218060050 328177883 /nfs/dbraw/zinc/17/78/83/328177883.db2.gz DAFOCMJUTZKNDD-UHFFFAOYSA-N 0 1 270.763 4.111 20 70 CIIDMN CCN(Cc1ccccn1)[C@@H](C)c1ccc(F)c(Cl)c1 ZINC000161183839 328210842 /nfs/dbraw/zinc/21/08/42/328210842.db2.gz LRDYXSYSZMVOCQ-LBPRGKRZSA-N 0 1 292.785 4.457 20 70 CIIDMN CCSc1ccc([C@@H](C)NCc2ncccc2C)cc1 ZINC000159432679 327189561 /nfs/dbraw/zinc/18/95/61/327189561.db2.gz KCQHIBFLKFEQSS-CQSZACIVSA-N 0 1 286.444 4.353 20 70 CIIDMN COc1ccc(F)cc1[C@H](C)NCc1coc2ccccc12 ZINC000159811731 330851706 /nfs/dbraw/zinc/85/17/06/330851706.db2.gz YRARTRGKQHYTOG-LBPRGKRZSA-N 0 1 299.345 4.431 20 70 CIIDMN CCCCN(C)[C@H](C)c1nnc(-c2ccc(C)c(C)c2)o1 ZINC000160481125 520433911 /nfs/dbraw/zinc/43/39/11/520433911.db2.gz FQKUHKRWGGJOKO-CQSZACIVSA-N 0 1 287.407 4.146 20 70 CIIDMN CC[C@H](Nc1ccc2c(c1)CN(C)C2)c1ccc(F)cc1 ZINC000160813790 522771486 /nfs/dbraw/zinc/77/14/86/522771486.db2.gz FHPWXEGQIFSCRJ-SFHVURJKSA-N 0 1 284.378 4.334 20 70 CIIDMN CCC[C@H](C)CC(=O)Nc1[nH]nc(-c2ccc(C)o2)c1C ZINC000161504634 261062625 /nfs/dbraw/zinc/06/26/25/261062625.db2.gz KKZDSROSFBGKDD-JTQLQIEISA-N 0 1 289.379 4.051 20 70 CIIDMN CCN(Cc1ccccn1)[C@H](C)c1ccc(F)c(Cl)c1 ZINC000161183961 328210824 /nfs/dbraw/zinc/21/08/24/328210824.db2.gz LRDYXSYSZMVOCQ-GFCCVEGCSA-N 0 1 292.785 4.457 20 70 CIIDMN C[C@@H](NCc1cc(F)cc(Cl)c1)c1cccc(O)c1 ZINC000160887166 330878881 /nfs/dbraw/zinc/87/88/81/330878881.db2.gz ZAPPREYSPWFGKN-SNVBAGLBSA-N 0 1 279.742 4.036 20 70 CIIDMN Cc1ccc(-c2nnc([C@@H](C)N3CCC[C@H](C)C3)o2)cc1C ZINC000160471197 525859206 /nfs/dbraw/zinc/85/92/06/525859206.db2.gz OOZJIIUSUPXMEH-SWLSCSKDSA-N 0 1 299.418 4.146 20 70 CIIDMN c1sc(C2CC2)nc1CN1CC[C@H](c2ccccc2)C1 ZINC000161506702 526630425 /nfs/dbraw/zinc/63/04/25/526630425.db2.gz KUMFICWJYZQSGK-HNNXBMFYSA-N 0 1 284.428 4.010 20 70 CIIDMN CCC[C@@H](C)CC(=O)Nc1[nH]nc(-c2ccc(C)o2)c1C ZINC000161504513 261062709 /nfs/dbraw/zinc/06/27/09/261062709.db2.gz KKZDSROSFBGKDD-SNVBAGLBSA-N 0 1 289.379 4.051 20 70 CIIDMN Cc1nc(C(C)C)sc1[C@H](C)NCc1ccc(C)nc1 ZINC000161274340 261241849 /nfs/dbraw/zinc/24/18/49/261241849.db2.gz SSELIPWUCCXAKF-LBPRGKRZSA-N 0 1 289.448 4.129 20 70 CIIDMN C[C@H](N[C@@H](C)c1cccc(F)c1F)c1ccccc1 ZINC000159400779 262352905 /nfs/dbraw/zinc/35/29/05/262352905.db2.gz VFVSWGKNFLMBFX-RYUDHWBXSA-N 0 1 261.315 4.377 20 70 CIIDMN COC[C@@H](C)N[C@H](c1cc2ccccc2o1)c1ccccc1 ZINC000159731356 327557199 /nfs/dbraw/zinc/55/71/99/327557199.db2.gz MXFQGRQBONMYTN-KUHUBIRLSA-N 0 1 295.382 4.147 20 70 CIIDMN Cc1ncc([C@H](C)N[C@H](C)c2cc3ccccc3o2)c(C)n1 ZINC000159910388 261197508 /nfs/dbraw/zinc/19/75/08/261197508.db2.gz UJFYWKOAEXRXLU-WCQYABFASA-N 0 1 295.386 4.251 20 70 CIIDMN CCOc1cccc([C@@H](C)N[C@H](C)c2ccco2)c1 ZINC000160186402 261207583 /nfs/dbraw/zinc/20/75/83/261207583.db2.gz 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ZNZHPNJIRDWURN-WMLDXEAASA-N 0 1 287.403 4.006 20 70 CIIDMN CCc1ccc([C@H](CC)NCc2cn3ccccc3n2)cc1 ZINC000159419105 327183413 /nfs/dbraw/zinc/18/34/13/327183413.db2.gz JCTSLGRKCRLRPN-SFHVURJKSA-N 0 1 293.414 4.138 20 70 CIIDMN Cc1ccc2c(c1)[C@@H](N[C@H](C)c1ccccc1C)CO2 ZINC000159823460 327568705 /nfs/dbraw/zinc/56/87/05/327568705.db2.gz IRIZMFVJRUTEEG-PBHICJAKSA-N 0 1 267.372 4.088 20 70 CIIDMN Cc1cc([C@@H](C)NCc2coc3ccccc23)c(C)o1 ZINC000159822305 330851838 /nfs/dbraw/zinc/85/18/38/330851838.db2.gz YIXFWKWVYQARFD-GFCCVEGCSA-N 0 1 269.344 4.493 20 70 CIIDMN