smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1O[C@@H](C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217022914 525319945 /nfs/dbraw/zinc/31/99/45/525319945.db2.gz SGVWMELEYKJLQI-KRWDZBQOSA-N 0 3 368.477 3.874 40 70 FHIBHN Cc1ccc(/C=C/C(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216931339 525952120 /nfs/dbraw/zinc/95/21/20/525952120.db2.gz DYKNLGSIEURZNP-FMIVXFBMSA-N 0 3 364.489 3.798 40 70 FHIBHN C[C@@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000216946216 525929986 /nfs/dbraw/zinc/92/99/86/525929986.db2.gz XDABOZIGHVCXPL-OAHLLOKOSA-N 0 3 372.440 3.705 40 70 FHIBHN CN1CCC(Oc2ccc(NC(=O)COc3ccccc3Cl)cc2)CC1 ZINC000216950572 523782860 /nfs/dbraw/zinc/78/28/60/523782860.db2.gz XZAQBBBFRSYDPD-UHFFFAOYSA-N 0 3 374.868 3.831 40 70 FHIBHN Cc1ccc(C)c(CC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217020805 524093639 /nfs/dbraw/zinc/09/36/39/524093639.db2.gz WFGIEGMJAZBBEJ-UHFFFAOYSA-N 0 3 366.505 3.635 40 70 FHIBHN COc1ccccc1/C=C/C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000216927671 524314817 /nfs/dbraw/zinc/31/48/17/524314817.db2.gz XHVBLXUAOXEMFL-KPKJPENVSA-N 0 3 366.461 3.820 40 70 FHIBHN CN1CCC(CC(=O)NCc2ccc(OCc3ccc(F)cc3)cc2)CC1 ZINC000216898477 523756242 /nfs/dbraw/zinc/75/62/42/523756242.db2.gz DLCKGMBXGBPXSU-UHFFFAOYSA-N 0 3 370.468 3.753 40 70 FHIBHN Cc1cccc(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000216946008 524774001 /nfs/dbraw/zinc/77/40/01/524774001.db2.gz CHOBENCBIBKEQI-KRWDZBQOSA-N 0 3 368.477 3.874 40 70 FHIBHN Cc1ccc(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1C ZINC000216946477 525395430 /nfs/dbraw/zinc/39/54/30/525395430.db2.gz YUBAKLNHZSJSPP-UHFFFAOYSA-N 0 3 368.477 3.794 40 70 FHIBHN Cc1cc(C)cc(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000216946122 524441488 /nfs/dbraw/zinc/44/14/88/524441488.db2.gz VZJYCROWDSYPMV-UHFFFAOYSA-N 0 3 368.477 3.794 40 70 FHIBHN CN1CCC(Oc2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)CC1 ZINC000216926802 206361661 /nfs/dbraw/zinc/36/16/61/206361661.db2.gz PQSVQXUAJBLKBL-NYYWCZLTSA-N 0 3 354.425 3.951 40 70 FHIBHN CN1CCC(C(=O)NCCSCc2ccc(Cl)c(Cl)c2)CC1 ZINC000216920040 523750181 /nfs/dbraw/zinc/75/01/81/523750181.db2.gz FPCMQADSEHQMQF-UHFFFAOYSA-N 0 3 361.338 3.685 40 70 FHIBHN Cc1ccccc1O[C@H](C)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000217022953 525322295 /nfs/dbraw/zinc/32/22/95/525322295.db2.gz SGVWMELEYKJLQI-QGZVFWFLSA-N 0 3 368.477 3.874 40 70 FHIBHN CN1CCC[C@@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1 ZINC000216910395 568153236 /nfs/dbraw/zinc/15/32/36/568153236.db2.gz ZIOGBIOXAQZNNI-OAHLLOKOSA-N 0 3 356.853 3.851 40 70 FHIBHN CN1CCC(CC(=O)NCCCSCc2cccc(Cl)c2)CC1 ZINC000216903392 523754487 /nfs/dbraw/zinc/75/44/87/523754487.db2.gz PJCLIHAPWDXZOG-UHFFFAOYSA-N 0 3 354.947 3.811 40 70 FHIBHN CN1CCC(C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)CC1 ZINC000216921205 568154525 /nfs/dbraw/zinc/15/45/25/568154525.db2.gz DLCXQSCDOZIMIA-UHFFFAOYSA-N 0 3 356.853 3.851 40 70 FHIBHN CCc1ccc(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217011790 524005269 /nfs/dbraw/zinc/00/52/69/524005269.db2.gz UCOIZYGWHFLRMJ-UHFFFAOYSA-N 0 3 368.477 3.740 40 70 FHIBHN Cc1ccc(CC(=O)NCc2ccc(OC3CCN(C)CC3)cc2)cc1C ZINC000216950228 524265056 /nfs/dbraw/zinc/26/50/56/524265056.db2.gz PWDWUKUUDXBQSP-UHFFFAOYSA-N 0 3 366.505 3.635 40 70 FHIBHN Cc1cccc(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000216946027 524781225 /nfs/dbraw/zinc/78/12/25/524781225.db2.gz CHOBENCBIBKEQI-QGZVFWFLSA-N 0 3 368.477 3.874 40 70 FHIBHN CN1CCC(Oc2ccc(CNC(=O)c3ccccc3Cl)cc2)CC1 ZINC000216925455 523783575 /nfs/dbraw/zinc/78/35/75/523783575.db2.gz RWWZZONUWZMMGR-UHFFFAOYSA-N 0 3 358.869 3.743 40 70 FHIBHN C[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000216946232 525936366 /nfs/dbraw/zinc/93/63/66/525936366.db2.gz XDABOZIGHVCXPL-HNNXBMFYSA-N 0 3 372.440 3.705 40 70 FHIBHN CN1CCC(CC(=O)NCCCSCc2ccccc2Cl)CC1 ZINC000216903347 523754681 /nfs/dbraw/zinc/75/46/81/523754681.db2.gz YMOWPFZQKZIOIM-UHFFFAOYSA-N 0 3 354.947 3.811 40 70 FHIBHN CN1CCC(C(=O)NCCSCc2c(Cl)cccc2Cl)CC1 ZINC000216920225 523751147 /nfs/dbraw/zinc/75/11/47/523751147.db2.gz OTEBOKUMZORFRC-UHFFFAOYSA-N 0 3 361.338 3.685 40 70 FHIBHN CN1CCC(Oc2ccc(CNC(=O)/C=C/c3ccc(F)cc3)cc2)CC1 ZINC000216926838 523782295 /nfs/dbraw/zinc/78/22/95/523782295.db2.gz WPEAZFNQGVJHBP-IZZDOVSWSA-N 0 3 368.452 3.628 40 70 FHIBHN Cc1ccc(C)c(OCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217011640 524169448 /nfs/dbraw/zinc/16/94/48/524169448.db2.gz AUUIIBPJPJKCOR-UHFFFAOYSA-N 0 3 368.477 3.794 40 70 FHIBHN CN1CCC(Oc2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1 ZINC000216925158 523782455 /nfs/dbraw/zinc/78/24/55/523782455.db2.gz ANZXMIOMKQXDBL-UHFFFAOYSA-N 0 3 374.868 3.831 40 70 FHIBHN CN1CCC(CC(=O)NCCSCc2c(F)cccc2Cl)CC1 ZINC000216894152 523754506 /nfs/dbraw/zinc/75/45/06/523754506.db2.gz LAMFLQQDQMFDNF-UHFFFAOYSA-N 0 3 358.910 3.560 40 70 FHIBHN CSc1ccccc1C(=O)NCc1ccc(OC2CCN(C)CC2)cc1 ZINC000216931553 526152235 /nfs/dbraw/zinc/15/22/35/526152235.db2.gz NTCCELJCNAPYGN-UHFFFAOYSA-N 0 3 370.518 3.812 40 70 FHIBHN CN1CCC[C@H](C(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)C1 ZINC000216910425 568153223 /nfs/dbraw/zinc/15/32/23/568153223.db2.gz ZIOGBIOXAQZNNI-HNNXBMFYSA-N 0 3 356.853 3.851 40 70 FHIBHN COc1ccc(/C=C/C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000216926941 523397519 /nfs/dbraw/zinc/39/75/19/523397519.db2.gz KIPWPLKKWNGSEQ-LFYBBSHMSA-N 0 3 366.461 3.820 40 70 FHIBHN CN1CCC(Oc2ccc(CNC(=O)Cc3ccc(Cl)cc3)cc2)CC1 ZINC000216943070 523782627 /nfs/dbraw/zinc/78/26/27/523782627.db2.gz DCNIQUVRMXWHOG-UHFFFAOYSA-N 0 3 372.896 3.672 40 70 FHIBHN Cc1ccc(O[C@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217012650 525468534 /nfs/dbraw/zinc/46/85/34/525468534.db2.gz COBQAJQCXDZDSB-QGZVFWFLSA-N 0 3 368.477 3.874 40 70 FHIBHN Cc1ccc(C)c(CC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c1 ZINC000217020744 524096570 /nfs/dbraw/zinc/09/65/70/524096570.db2.gz JGISCOMELKOUPQ-UHFFFAOYSA-N 0 3 352.478 3.958 40 70 FHIBHN CN1CCC(CC(=O)NCCCSCc2ccc(Cl)cc2)CC1 ZINC000216903446 523754612 /nfs/dbraw/zinc/75/46/12/523754612.db2.gz RQERWCLVRKFTON-UHFFFAOYSA-N 0 3 354.947 3.811 40 70 FHIBHN Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(OC3CCN(C)CC3)cc2)cc1 ZINC000217012612 525459089 /nfs/dbraw/zinc/45/90/89/525459089.db2.gz COBQAJQCXDZDSB-KRWDZBQOSA-N 0 3 368.477 3.874 40 70 FHIBHN