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(NC[C@H]1CN(C2CC2)CCO1)c1cc(I)c[nH]1 ZINC000160413148 530551697 /nfs/dbraw/zinc/55/16/97/530551697.db2.gz OTWSKPKYYRCFKP-NSHDSACASA-N 0 0 375.210 1.212 10 70 GDIERN O=S(=O)(Cc1ccc(Cl)nc1)N1CCC(c2ccnn2CCO)CC1 ZINC000160797006 530555299 /nfs/dbraw/zinc/55/52/99/530555299.db2.gz DPGRMSZIWOEVOT-UHFFFAOYSA-N 0 0 384.889 1.633 10 70 GDIERN CCS(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@@H]2CN(C3CC3)CCO2)c1 ZINC000160386284 530551550 /nfs/dbraw/zinc/55/15/50/530551550.db2.gz KUMGUUIGYAQASS-CYBMUJFWSA-N 0 0 386.901 1.727 10 70 GDIERN COc1cccc(Cl)c1CC(=O)N1CC[C@@H](S(=O)(=O)N2CCCC2)C1 ZINC000160777700 530554609 /nfs/dbraw/zinc/55/46/09/530554609.db2.gz GWOIQNTUKNENOB-CYBMUJFWSA-N 0 0 386.901 1.918 10 70 GDIERN CC[C@H]1CN(C(=O)C(=O)Nc2ccc(Br)nc2)CCN1CCOC ZINC000160367890 530551163 /nfs/dbraw/zinc/55/11/63/530551163.db2.gz SIJIBUUKCOYPID-ZDUSSCGKSA-N 0 0 399.289 1.352 10 70 GDIERN O=C(N[C@@H]1CCc2ncnn2C1)c1cc(=O)[nH]c2ccc(Br)cc21 ZINC000159973513 530548382 /nfs/dbraw/zinc/54/83/82/530548382.db2.gz AOWFWLZSPKKHHS-SNVBAGLBSA-N 0 0 388.225 1.627 10 70 GDIERN CN1CCO[C@@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1 ZINC000160415192 530551960 /nfs/dbraw/zinc/55/19/60/530551960.db2.gz IJBRPJLRBAMXSZ-JTQLQIEISA-N 0 0 390.665 1.488 10 70 GDIERN CC(C)[C@@H](O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)s1 ZINC000161134738 530557227 /nfs/dbraw/zinc/55/72/27/530557227.db2.gz OELWOPSGGOEYEI-HNNXBMFYSA-N 0 0 388.555 1.988 10 70 GDIERN C[C@@H](Cc1ccc(F)c(Br)c1)NC(=O)C1CC2(C1)NC(=O)NC2=O ZINC000160933831 530556187 /nfs/dbraw/zinc/55/61/87/530556187.db2.gz WXNSJOLFABSZTA-GTVJLWQTSA-N 0 0 398.232 1.624 10 70 GDIERN Cn1cc([C@@H]2CCN(C(=O)C(=O)Nc3ccc(Br)nc3)C2)cn1 ZINC000160322801 530550992 /nfs/dbraw/zinc/55/09/92/530550992.db2.gz VGFPAKRZQNIMPI-SNVBAGLBSA-N 0 0 378.230 1.532 10 70 GDIERN CN1CCO[C@H](CNC(=O)C(=O)Nc2cc(Cl)ccc2Br)C1 ZINC000160415060 530551866 /nfs/dbraw/zinc/55/18/66/530551866.db2.gz IJBRPJLRBAMXSZ-SNVBAGLBSA-N 0 0 390.665 1.488 10 70 GDIERN CS(=O)(=O)N[C@H]1CCC[C@H]1CNC(=O)C1=Cc2cc(Cl)ccc2OC1 ZINC000160529196 530552231 /nfs/dbraw/zinc/55/22/31/530552231.db2.gz ACICJYKVPZNZCN-NHYWBVRUSA-N 0 0 384.885 1.950 10 70 GDIERN O=C(Nc1ccc(Br)nc1)C(=O)N1CCC(c2cc[nH]n2)CC1 ZINC000161226275 530558112 /nfs/dbraw/zinc/55/81/12/530558112.db2.gz UDRRJXPGISPGQQ-UHFFFAOYSA-N 0 0 378.230 1.912 10 70 GDIERN O=C(NCC1(c2ccccc2Br)CC1)C1CC2(C1)NC(=O)NC2=O ZINC000159658030 530545308 /nfs/dbraw/zinc/54/53/08/530545308.db2.gz UOWZBFAGIFCKSV-UHFFFAOYSA-N 0 0 392.253 1.585 10 70 GDIERN CCS(=O)(=O)c1ccc(Cl)c(C(=O)NC[C@H]2CN(C3CC3)CCO2)c1 ZINC000160386401 530551559 /nfs/dbraw/zinc/55/15/59/530551559.db2.gz KUMGUUIGYAQASS-ZDUSSCGKSA-N 0 0 386.901 1.727 10 70 GDIERN O=C(Nc1ccc(Br)nc1)C(=O)N1CCC(Cn2cccn2)CC1 ZINC000161239378 530558053 /nfs/dbraw/zinc/55/80/53/530558053.db2.gz SGDRTGYCXVGGDU-UHFFFAOYSA-N 0 0 392.257 1.918 10 70 GDIERN Cc1noc([C@@H]2COCCN2C[C@H](O)COc2cccc(Br)c2)n1 ZINC000160987097 530556484 /nfs/dbraw/zinc/55/64/84/530556484.db2.gz FMTBUBOMFGRREK-ZFWWWQNUSA-N 0 0 398.257 1.954 10 70 GDIERN COC[C@@H](C)C(=O)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1 ZINC000160441095 530551581 /nfs/dbraw/zinc/55/15/81/530551581.db2.gz LNSSDPGFLGSDEY-CYBMUJFWSA-N 0 0 398.301 1.814 10 70 GDIERN Cc1noc([C@@H]2COCCN2C[C@H](O)COc2ccc(Br)cc2)n1 ZINC000160898348 530555829 /nfs/dbraw/zinc/55/58/29/530555829.db2.gz QGFGZSJDXXLWBZ-ZFWWWQNUSA-N 0 0 398.257 1.954 10 70 GDIERN COc1cccc(Cl)c1CC(=O)N1CC[C@H](S(=O)(=O)N2CCCC2)C1 ZINC000160777565 530554687 /nfs/dbraw/zinc/55/46/87/530554687.db2.gz GWOIQNTUKNENOB-ZDUSSCGKSA-N 0 0 386.901 1.918 10 70 GDIERN C[C@H](Cc1ccc(F)c(Br)c1)NC(=O)C1CC2(C1)NC(=O)NC2=O ZINC000160933945 530555724 /nfs/dbraw/zinc/55/57/24/530555724.db2.gz WXNSJOLFABSZTA-MXYVJXLBSA-N 0 0 398.232 1.624 10 70 GDIERN CC(C)CN1CCC[C@@H]1CNS(=O)(=O)c1ccc(F)c(S(C)(=O)=O)c1 ZINC000160275213 530550274 /nfs/dbraw/zinc/55/02/74/530550274.db2.gz ABFBWULAVUBPTP-CYBMUJFWSA-N 0 0 392.518 1.628 10 70 GDIERN O=C(NC[C@@H]1CN(C2CC2)CCO1)c1cc(I)c[nH]1 ZINC000160413028 530551649 /nfs/dbraw/zinc/55/16/49/530551649.db2.gz OTWSKPKYYRCFKP-LLVKDONJSA-N 0 0 375.210 1.212 10 70 GDIERN CCS(=O)(=O)c1cccc(S(=O)(=O)NC[C@H]2CCCN2CC(C)C)c1 ZINC000160310757 530551054 /nfs/dbraw/zinc/55/10/54/530551054.db2.gz ZPOTWNQJGRCDRP-OAHLLOKOSA-N 0 0 388.555 1.879 10 70 GDIERN O=C(NC[C@H]1CN(C2CC2)CCO1)c1sccc1S(=O)(=O)C(F)F ZINC000160374218 530551256 /nfs/dbraw/zinc/55/12/56/530551256.db2.gz AYJZHRHLMHGQIP-JTQLQIEISA-N 0 0 380.438 1.337 10 70 GDIERN CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC(Cn3cccn3)CC2)cc1 ZINC000159416725 530543370 /nfs/dbraw/zinc/54/33/70/530543370.db2.gz NRYBJPVPNFBEHL-UHFFFAOYSA-N 0 0 383.495 1.388 10 70 GDIERN CC[C@@H]1CN(C(=O)C(=O)Nc2ccc(Br)nc2)CCN1CCOC ZINC000160367750 530550944 /nfs/dbraw/zinc/55/09/44/530550944.db2.gz SIJIBUUKCOYPID-CYBMUJFWSA-N 0 0 399.289 1.352 10 70 GDIERN C[C@H](Cc1ccccc1Br)NC(=O)C1CC2(C1)NC(=O)NC2=O ZINC000160759470 530554716 /nfs/dbraw/zinc/55/47/16/530554716.db2.gz WJZFFVFORUUASP-GRBIUAATSA-N 0 0 380.242 1.485 10 70 GDIERN COC[C@H](C)C(=O)N1CCN(CC(=O)Nc2ccc(Br)cc2)CC1 ZINC000160440962 530551793 /nfs/dbraw/zinc/55/17/93/530551793.db2.gz LNSSDPGFLGSDEY-ZDUSSCGKSA-N 0 0 398.301 1.814 10 70 GDIERN Cc1noc([C@H]2COCCN2C[C@H](O)COc2cccc(Br)c2)n1 ZINC000160987245 530556415 /nfs/dbraw/zinc/55/64/15/530556415.db2.gz FMTBUBOMFGRREK-DZGCQCFKSA-N 0 0 398.257 1.954 10 70 GDIERN CS(=O)(=O)N[C@@H]1CCC[C@H]1CNC(=O)C1=Cc2cc(Cl)ccc2OC1 ZINC000160529057 530552606 /nfs/dbraw/zinc/55/26/06/530552606.db2.gz ACICJYKVPZNZCN-XHDPSFHLSA-N 0 0 384.885 1.950 10 70 GDIERN CS(=O)(=O)N[C@H]1CCC[C@@H]1CNC(=O)C1=Cc2cc(Cl)ccc2OC1 ZINC000160528913 530552403 /nfs/dbraw/zinc/55/24/03/530552403.db2.gz ACICJYKVPZNZCN-ABAIWWIYSA-N 0 0 384.885 1.950 10 70 GDIERN Cc1cc(S(=O)(=O)N2CCC(c3ccnn3CCO)CC2)cnc1Cl ZINC000160797694 530555091 /nfs/dbraw/zinc/55/50/91/530555091.db2.gz LTJBWNLYBWYAOX-UHFFFAOYSA-N 0 0 384.889 1.801 10 70 GDIERN O=C(N[C@H]1CCc2ncnn2C1)c1cc(=O)[nH]c2ccc(Br)cc21 ZINC000159973639 530548350 /nfs/dbraw/zinc/54/83/50/530548350.db2.gz AOWFWLZSPKKHHS-JTQLQIEISA-N 0 0 388.225 1.627 10 70 GDIERN CS(=O)(=O)N[C@@H]1CCC[C@@H]1CNC(=O)C1=Cc2cc(Cl)ccc2OC1 ZINC000160528773 530552683 /nfs/dbraw/zinc/55/26/83/530552683.db2.gz ACICJYKVPZNZCN-IAQYHMDHSA-N 0 0 384.885 1.950 10 70 GDIERN Cn1cc([C@H]2CCN(C(=O)C(=O)Nc3ccc(Br)nc3)C2)cn1 ZINC000160322882 530551272 /nfs/dbraw/zinc/55/12/72/530551272.db2.gz VGFPAKRZQNIMPI-JTQLQIEISA-N 0 0 378.230 1.532 10 70 GDIERN CS(=O)(=O)c1ccccc1S(=O)(=O)N1CCC(Cn2cccn2)CC1 ZINC000159400118 530543345 /nfs/dbraw/zinc/54/33/45/530543345.db2.gz JOUURFOSOBHFIG-UHFFFAOYSA-N 0 0 383.495 1.388 10 70 GDIERN COC(=O)[C@@H]1CCCCN1C(=O)c1cc(Cn2cc(Br)cn2)on1 ZINC000160724366 530554613 /nfs/dbraw/zinc/55/46/13/530554613.db2.gz CRAVLUXOYNMWRQ-ZDUSSCGKSA-N 0 0 397.229 1.850 10 70 GDIERN Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC(c2ccnn2CCO)CC1 ZINC000160804763 530555073 /nfs/dbraw/zinc/55/50/73/530555073.db2.gz LREOKELJMFMFOK-UHFFFAOYSA-N 0 0 387.893 1.139 10 70 GDIERN Cn1nccc1C1CCN(C(=O)C(=O)Nc2ccc(Br)nc2)CC1 ZINC000161223629 530558174 /nfs/dbraw/zinc/55/81/74/530558174.db2.gz ANHVSCOQQGDEJA-UHFFFAOYSA-N 0 0 392.257 1.922 10 70 GDIERN O=C(NC[C@@H]1CN(C2CC2)CCO1)c1sccc1S(=O)(=O)C(F)F ZINC000160374084 530550845 /nfs/dbraw/zinc/55/08/45/530550845.db2.gz AYJZHRHLMHGQIP-SNVBAGLBSA-N 0 0 380.438 1.337 10 70 GDIERN O=C(NC1(c2cccc(Br)c2)CC1)C1CC2(C1)NC(=O)NC2=O ZINC000159495805 530544138 /nfs/dbraw/zinc/54/41/38/530544138.db2.gz GHVBRSGZFYSJTJ-UHFFFAOYSA-N 0 0 378.226 1.543 10 70 GDIERN Cn1cnc(S(=O)(=O)N2CCN(C[C@H](O)c3ccccc3)CC2)c1Cl ZINC000161381751 530559322 /nfs/dbraw/zinc/55/93/22/530559322.db2.gz AMWIMYFPFXQMAW-AWEZNQCLSA-N 0 0 384.889 1.113 10 70 GDIERN C[C@@H](Cc1ccccc1Br)NC(=O)C1CC2(C1)NC(=O)NC2=O ZINC000160759358 530554638 /nfs/dbraw/zinc/55/46/38/530554638.db2.gz WJZFFVFORUUASP-BAJKAOOYSA-N 0 0 380.242 1.485 10 70 GDIERN Cc1noc([C@H]2COCCN2C[C@H](O)COc2ccc(Br)cc2)n1 ZINC000160898428 530556094 /nfs/dbraw/zinc/55/60/94/530556094.db2.gz QGFGZSJDXXLWBZ-DZGCQCFKSA-N 0 0 398.257 1.954 10 70 GDIERN CC(C)[C@H](O)CC(=O)NCCc1ccc(S(=O)(=O)N2CCCCC2)s1 ZINC000161134605 530557162 /nfs/dbraw/zinc/55/71/62/530557162.db2.gz OELWOPSGGOEYEI-OAHLLOKOSA-N 0 0 388.555 1.988 10 70 GDIERN Cn1cnnc1SCC(=O)N1CCCn2nc([C@@H](O)c3ccccc3)cc2C1 ZINC000218039922 570324431 /nfs/dbraw/zinc/32/44/31/570324431.db2.gz SOYDMSBLGWHKMT-SFHVURJKSA-N 0 0 398.492 1.618 10 70 GDIERN Cn1cnc(S(=O)(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)c1Cl ZINC000161381873 530559362 /nfs/dbraw/zinc/55/93/62/530559362.db2.gz AMWIMYFPFXQMAW-CQSZACIVSA-N 0 0 384.889 1.113 10 70 GDIERN Cn1cnnc1SCC(=O)N1CCCn2nc([C@H](O)c3ccccc3)cc2C1 ZINC000218040004 570324441 /nfs/dbraw/zinc/32/44/41/570324441.db2.gz SOYDMSBLGWHKMT-GOSISDBHSA-N 0 0 398.492 1.618 10 70 GDIERN