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@@H](Oc1cccc(OC)c1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217027795 568470405 /nfs/dbraw/zinc/47/04/05/568470405.db2.gz IBKJHWXORXTHFS-HSZRJFAPSA-N 0 3 412.530 3.642 40 70 HHIBHN CN1CCC(Oc2ccc(NC(=O)CN3c4cccc5cccc(c45)C3=O)cc2)CC1 ZINC000218322451 568478317 /nfs/dbraw/zinc/47/83/17/568478317.db2.gz LMLLLJMBKKDHMS-UHFFFAOYSA-N 0 3 415.493 3.912 40 70 HHIBHN COc1ccc(CSCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216929885 568469313 /nfs/dbraw/zinc/46/93/13/568469313.db2.gz AIPFCFUAEUMOJF-UHFFFAOYSA-N 0 3 414.571 3.718 40 70 HHIBHN CN1CCC(Oc2ccc(NC(=O)COc3ccc(Br)cc3)cc2)CC1 ZINC000216950271 568469754 /nfs/dbraw/zinc/46/97/54/568469754.db2.gz LSJUYBHKLYXCGG-UHFFFAOYSA-N 0 3 419.319 3.940 40 70 HHIBHN CN1CCC(Oc2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2)CC1 ZINC000216948642 568469757 /nfs/dbraw/zinc/46/97/57/568469757.db2.gz SIQSLUSKQRYZSK-UHFFFAOYSA-N 0 3 412.914 3.894 40 70 HHIBHN CC[C@H](Oc1ccccc1F)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034380 568470421 /nfs/dbraw/zinc/47/04/21/568470421.db2.gz YAFRVMYCUWPJOQ-NRFANRHFSA-N 0 3 400.494 3.773 40 70 HHIBHN CC[C@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216947456 568469713 /nfs/dbraw/zinc/46/97/13/568469713.db2.gz DLPOOJCILRVPRU-QHCPKHFHSA-N 0 3 412.530 3.642 40 70 HHIBHN C[C@@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023341 568470392 /nfs/dbraw/zinc/47/03/92/568470392.db2.gz QUHUNYUWJGEMCV-MRXNPFEDSA-N 0 3 402.922 3.897 40 70 HHIBHN COc1cccc(-c2noc(CNC(=O)c3ccc(CN4CCCCC4)cc3)n2)c1 ZINC000218612705 568482540 /nfs/dbraw/zinc/48/25/40/568482540.db2.gz GUEPPZCLJQBIPX-UHFFFAOYSA-N 0 3 406.486 3.661 40 70 HHIBHN COc1ccc(SCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217017513 568470105 /nfs/dbraw/zinc/47/01/05/568470105.db2.gz XKSDYCJNRKXQBR-UHFFFAOYSA-N 0 3 400.544 3.577 40 70 HHIBHN CC[C@@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217026813 568470384 /nfs/dbraw/zinc/47/03/84/568470384.db2.gz WIUPIGIAQZSRNH-JOCHJYFZSA-N 0 3 400.494 3.773 40 70 HHIBHN CN1CCC(Oc2ccc(CNC(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216925877 568469328 /nfs/dbraw/zinc/46/93/28/568469328.db2.gz MBPHHPQBLBAIST-UHFFFAOYSA-N 0 3 403.320 3.852 40 70 HHIBHN Cc1cc(C)c(S(=O)(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c(C)c1 ZINC000216938500 568469482 /nfs/dbraw/zinc/46/94/82/568469482.db2.gz HABSLUDSVRHBPB-UHFFFAOYSA-N 0 3 402.560 3.563 40 70 HHIBHN C[C@@H](Oc1ccccc1Cl)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217014796 568470215 /nfs/dbraw/zinc/47/02/15/568470215.db2.gz AIFBHCNQMJJCDL-MRXNPFEDSA-N 0 3 402.922 3.897 40 70 HHIBHN C[C@H](Oc1cccc(Cl)c1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217023382 568470295 /nfs/dbraw/zinc/47/02/95/568470295.db2.gz QUHUNYUWJGEMCV-INIZCTEOSA-N 0 3 402.922 3.897 40 70 HHIBHN COc1ccc(/C=C/C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1OC ZINC000216927096 568469317 /nfs/dbraw/zinc/46/93/17/568469317.db2.gz NVKCYEXJMLTAKI-YRNVUSSQSA-N 0 3 410.514 3.506 40 70 HHIBHN CC[C@@H](Oc1ccc(OC)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216947437 568469731 /nfs/dbraw/zinc/46/97/31/568469731.db2.gz DLPOOJCILRVPRU-HSZRJFAPSA-N 0 3 412.530 3.642 40 70 HHIBHN CC[C@H](Oc1cccc(OC)c1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217027834 568470366 /nfs/dbraw/zinc/47/03/66/568470366.db2.gz IBKJHWXORXTHFS-QHCPKHFHSA-N 0 3 412.530 3.642 40 70 HHIBHN CC[C@@H](Oc1ccccc1F)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034344 568470529 /nfs/dbraw/zinc/47/05/29/568470529.db2.gz YAFRVMYCUWPJOQ-OAQYLSRUSA-N 0 3 400.494 3.773 40 70 HHIBHN C[C@@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216945893 568469789 /nfs/dbraw/zinc/46/97/89/568469789.db2.gz LDDQVVCYAKOREV-MRXNPFEDSA-N 0 3 402.922 3.897 40 70 HHIBHN COc1cccc(-c2noc(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)n2)c1 ZINC000218611400 568482535 /nfs/dbraw/zinc/48/25/35/568482535.db2.gz FVIBWLFRHMTOIJ-UHFFFAOYSA-N 0 3 406.486 3.613 40 70 HHIBHN COc1ccc(OCCCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216946839 568469694 /nfs/dbraw/zinc/46/96/94/568469694.db2.gz BKRSCTNCJYDNJI-UHFFFAOYSA-N 0 3 412.530 3.644 40 70 HHIBHN CC[C@@H](Oc1ccccc1OC)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034039 568470429 /nfs/dbraw/zinc/47/04/29/568470429.db2.gz AYRUINCMIPGMPR-OAQYLSRUSA-N 0 3 412.530 3.642 40 70 HHIBHN COc1ccc(S[C@@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217017645 568470095 /nfs/dbraw/zinc/47/00/95/568470095.db2.gz ZSYSITIUJHKGMX-KRWDZBQOSA-N 0 3 414.571 3.965 40 70 HHIBHN C[C@H](Oc1ccccc1Cl)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217014837 568470082 /nfs/dbraw/zinc/47/00/82/568470082.db2.gz AIFBHCNQMJJCDL-INIZCTEOSA-N 0 3 402.922 3.897 40 70 HHIBHN CN1CCC(Oc2ccc(CNC(=O)c3ccccc3Br)cc2)CC1 ZINC000216932126 568469243 /nfs/dbraw/zinc/46/92/43/568469243.db2.gz DXCWIPXYSVSAMV-UHFFFAOYSA-N 0 3 403.320 3.852 40 70 HHIBHN COc1ccc(-c2noc(CN(C)C(=O)c3ccc(CN4CCCC4)cc3)n2)cc1 ZINC000218611509 568482493 /nfs/dbraw/zinc/48/24/93/568482493.db2.gz IBDYGHNLOZJXPZ-UHFFFAOYSA-N 0 3 406.486 3.613 40 70 HHIBHN Cc1cc(OCC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)ccc1Cl ZINC000217011447 568470177 /nfs/dbraw/zinc/47/01/77/568470177.db2.gz YFQQIZBDLKJULL-UHFFFAOYSA-N 0 3 402.922 3.817 40 70 HHIBHN C[C@H](Oc1ccc(Cl)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216945912 568469775 /nfs/dbraw/zinc/46/97/75/568469775.db2.gz LDDQVVCYAKOREV-INIZCTEOSA-N 0 3 402.922 3.897 40 70 HHIBHN CC[C@H](Oc1ccccc1OC)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217034082 568470469 /nfs/dbraw/zinc/47/04/69/568470469.db2.gz AYRUINCMIPGMPR-NRFANRHFSA-N 0 3 412.530 3.642 40 70 HHIBHN COc1ccc(-c2noc(CNC(=O)c3ccc(CN4CCCCC4)cc3)n2)cc1 ZINC000218612803 568482483 /nfs/dbraw/zinc/48/24/83/568482483.db2.gz YSZRVZQXGBDWRY-UHFFFAOYSA-N 0 3 406.486 3.661 40 70 HHIBHN CN1CCC(Oc2ccc(CNC(=O)CSCc3ccc(F)cc3)cc2)CC1 ZINC000217019353 568470071 /nfs/dbraw/zinc/47/00/71/568470071.db2.gz RIUFGENQRMUDTE-UHFFFAOYSA-N 0 3 402.535 3.848 40 70 HHIBHN COc1ccc(S[C@H](C)C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217017683 568470144 /nfs/dbraw/zinc/47/01/44/568470144.db2.gz ZSYSITIUJHKGMX-QGZVFWFLSA-N 0 3 414.571 3.965 40 70 HHIBHN CC[C@H](Oc1ccc(F)cc1)C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000217026855 568470411 /nfs/dbraw/zinc/47/04/11/568470411.db2.gz WIUPIGIAQZSRNH-QFIPXVFZSA-N 0 3 400.494 3.773 40 70 HHIBHN