smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CC(=O)Nc1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(NC(=O)C[NH+](C)C)cc3)cc2)cc1 ZINC000004722055 552472783 /nfs/dbraw/zinc/47/27/83/552472783.db2.gz WFKGGVSFQXTESY-UHFFFAOYSA-N 2 2 516.602 3.191 40 0 KGABLP CC[NH+](CC)CCCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O ZINC000006193095 552565211 /nfs/dbraw/zinc/56/52/11/552565211.db2.gz LVQNDRTVEYJRIF-UHFFFAOYSA-N 2 2 508.132 3.231 40 0 KGABLP COc1ccccc1C[NH2+][C@H]1CC(C)(C)[C@@H]2C[C@@](C)(O)CC[C@]12CCC(=O)NCC[NH+]1CCOCC1 ZINC000012531469 291791206 /nfs/dbraw/zinc/79/12/06/291791206.db2.gz ZMASLADQVBOZND-NSIYGSDQSA-N 2 2 501.712 3.349 40 0 biogenic,in-vitro KGABLP Cc1c(NC(=O)N2CCN(c3cccc[nH+]3)CC2)cccc1NC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000016250082 553557819 /nfs/dbraw/zinc/55/78/19/553557819.db2.gz MCMYBPJITSVZSS-UHFFFAOYSA-N 2 2 500.607 3.493 40 0 KGABLP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3cccc[nH+]3)CC2)no1)Cc1ccccc1 ZINC000020463590 553656822 /nfs/dbraw/zinc/65/68/22/553656822.db2.gz WTBIYQDQTMUHIC-DQEYMECFSA-N 3 2 502.663 3.209 40 0 biogenic,in-vitro KGABLP C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCN(c3cccc[nH+]3)CC2)no1)Cc1ccccc1 ZINC000020463590 553656820 /nfs/dbraw/zinc/65/68/20/553656820.db2.gz WTBIYQDQTMUHIC-DQEYMECFSA-N 3 2 502.663 3.209 40 0 biogenic,in-vitro KGABLP COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000042855864 554296826 /nfs/dbraw/zinc/29/68/26/554296826.db2.gz WPHXYKUPFJRJDK-AHWVRZQESA-N 2 2 550.700 3.264 40 0 in-vitro KGABLP COc1cccc(CN(C(=O)CC(C)(C)C)[C@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000042855864 554296822 /nfs/dbraw/zinc/29/68/22/554296822.db2.gz WPHXYKUPFJRJDK-AHWVRZQESA-N 2 2 550.700 3.264 40 0 in-vitro KGABLP O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccc(C(F)(F)F)cc1 ZINC000067870818 1060024484 /nfs/dbraw/zinc/02/44/84/1060024484.db2.gz FVPAVIWPFOMMFD-RDYNEMLHSA-N 2 2 514.592 3.427 40 0 biogenic,in-vitro KGABLP O=C(NC[C@H]1C[C@@H]2CC[NH+]1C[C@@H]2C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccc(C(F)(F)F)cc1 ZINC000067870818 1060024469 /nfs/dbraw/zinc/02/44/69/1060024469.db2.gz FVPAVIWPFOMMFD-RDYNEMLHSA-N 2 2 514.592 3.427 40 0 biogenic,in-vitro KGABLP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2C[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccc(C(F)(F)F)cc1 ZINC000067870818 1060024447 /nfs/dbraw/zinc/02/44/47/1060024447.db2.gz FVPAVIWPFOMMFD-RDYNEMLHSA-N 2 2 514.592 3.427 40 0 biogenic,in-vitro KGABLP O=C(NC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2C[NH+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccc(C(F)(F)F)cc1 ZINC000067870818 1060024424 /nfs/dbraw/zinc/02/44/24/1060024424.db2.gz FVPAVIWPFOMMFD-RDYNEMLHSA-N 2 2 514.592 3.427 40 0 biogenic,in-vitro KGABLP CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870835 1060024626 /nfs/dbraw/zinc/02/46/26/1060024626.db2.gz QTWMEJZKFJLTDZ-NCDPBEIOSA-N 2 2 503.647 3.002 40 0 biogenic,in-vitro KGABLP CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870835 1060024607 /nfs/dbraw/zinc/02/46/07/1060024607.db2.gz QTWMEJZKFJLTDZ-NCDPBEIOSA-N 2 2 503.647 3.002 40 0 biogenic,in-vitro KGABLP CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C[NH+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870835 1060024587 /nfs/dbraw/zinc/02/45/87/1060024587.db2.gz QTWMEJZKFJLTDZ-NCDPBEIOSA-N 2 2 503.647 3.002 40 0 biogenic,in-vitro KGABLP CC(=O)c1ccc(NC(=O)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870835 1060024571 /nfs/dbraw/zinc/02/45/71/1060024571.db2.gz QTWMEJZKFJLTDZ-NCDPBEIOSA-N 2 2 503.647 3.002 40 0 biogenic,in-vitro KGABLP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870840 554534099 /nfs/dbraw/zinc/53/40/99/554534099.db2.gz NEAZVCFXRYQFAR-FMLGWJCWSA-N 2 2 520.747 3.030 40 0 biogenic,in-vitro KGABLP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[NH+]2C[C@@H]3C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870840 554534098 /nfs/dbraw/zinc/53/40/98/554534098.db2.gz NEAZVCFXRYQFAR-FMLGWJCWSA-N 2 2 520.747 3.030 40 0 biogenic,in-vitro KGABLP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3C[NH+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870840 554534096 /nfs/dbraw/zinc/53/40/96/554534096.db2.gz NEAZVCFXRYQFAR-FMLGWJCWSA-N 2 2 520.747 3.030 40 0 biogenic,in-vitro KGABLP CN(C)c1ccc(NC(=S)NC[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3C[NH+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)cc1 ZINC000067870840 554534095 /nfs/dbraw/zinc/53/40/95/554534095.db2.gz NEAZVCFXRYQFAR-FMLGWJCWSA-N 2 2 520.747 3.030 40 0 biogenic,in-vitro KGABLP O=C(C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[NH+]2CCN(c3ccccc3)CC2)on1)NCc1ccc2c(c1)OCO2 ZINC000067878792 554534432 /nfs/dbraw/zinc/53/44/32/554534432.db2.gz XBQXFTLXDKWUJE-ZEQRLZLVSA-N 2 2 531.657 3.200 40 0 biogenic,in-vitro KGABLP CC(C)[N@@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)C1CC(CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1 ZINC000098043806 554128970 /nfs/dbraw/zinc/12/89/70/554128970.db2.gz LXFOLMYKSYSZQS-XKHGBIBOSA-N 2 2 562.719 3.323 40 0 in-vitro KGABLP CC(C)[N@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O)C1CC(CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1 ZINC000098043806 554128969 /nfs/dbraw/zinc/12/89/69/554128969.db2.gz LXFOLMYKSYSZQS-XKHGBIBOSA-N 2 2 562.719 3.323 40 0 in-vitro KGABLP CC(C)[N@@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O)C1CC(CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1 ZINC000100284000 554277227 /nfs/dbraw/zinc/27/72/27/554277227.db2.gz LXFOLMYKSYSZQS-ZUDHOWKCSA-N 2 2 562.719 3.323 40 0 KGABLP CC(C)[N@H+](C[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@@H](O)[C@@H]1O)C1CC(CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1 ZINC000100284000 554277222 /nfs/dbraw/zinc/27/72/22/554277222.db2.gz LXFOLMYKSYSZQS-ZUDHOWKCSA-N 2 2 562.719 3.323 40 0 KGABLP CC1CC[NH+](C[C@@H](O)COc2ccc(S(=O)(=O)c3ccc(OC[C@@H](O)C[NH+]4CCC(C)CC4)cc3)cc2)CC1 ZINC000101210490 554679274 /nfs/dbraw/zinc/67/92/74/554679274.db2.gz BSNIHDRWOGMKQA-WMPKNSHKSA-N 2 2 560.757 3.463 40 0 KGABLP C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)ccc2Cl)CC1 ZINC000224527144 571566798 /nfs/dbraw/zinc/56/67/98/571566798.db2.gz LEEAAEOEKHTWIF-UHFFFAOYSA-N 2 2 505.084 3.192 40 0 KGABLP C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccc(C[NH+]4CCCCC4)cc3)c2)CC1 ZINC000224527282 571567058 /nfs/dbraw/zinc/56/70/58/571567058.db2.gz HKHQZJDGZDKPCM-UHFFFAOYSA-N 2 2 505.084 3.192 40 0 KGABLP C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)ccc2Cl)CC1 ZINC000224688430 571604520 /nfs/dbraw/zinc/60/45/20/571604520.db2.gz UFSKSBRXPLMJIU-UHFFFAOYSA-N 2 2 505.084 3.192 40 0 KGABLP C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3cccc(C[NH+]4CCCCC4)c3)c2)CC1 ZINC000224688560 571604551 /nfs/dbraw/zinc/60/45/51/571604551.db2.gz WCUXBDOQUIEHNJ-UHFFFAOYSA-N 2 2 505.084 3.192 40 0 KGABLP C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)ccc2Cl)CC1 ZINC000224842503 571622450 /nfs/dbraw/zinc/62/24/50/571622450.db2.gz AAGHOKGDZXOSPE-UHFFFAOYSA-N 2 2 505.084 3.192 40 0 KGABLP C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c2)CC1 ZINC000224842660 571622465 /nfs/dbraw/zinc/62/24/65/571622465.db2.gz DTTSBUSEWSWVSV-UHFFFAOYSA-N 2 2 505.084 3.192 40 0 KGABLP CC(C)[N@@H+](C[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O)C1CC(CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1 ZINC000231363427 572186911 /nfs/dbraw/zinc/18/69/11/572186911.db2.gz LXFOLMYKSYSZQS-JMYAXFFQSA-N 2 2 562.719 3.323 40 0 in-vitro KGABLP CC(C)[N@H+](C[C@@H]1O[C@H](n2cnc3c2ncnc3N)[C@@H](O)[C@H]1O)C1CC(CCc2[nH]c3ccc(C(C)(C)C)cc3[nH+]2)C1 ZINC000231363427 572186909 /nfs/dbraw/zinc/18/69/09/572186909.db2.gz LXFOLMYKSYSZQS-JMYAXFFQSA-N 2 2 562.719 3.323 40 0 in-vitro KGABLP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1cccnc1)CC2=O)NCC[NH+]1CCCC1 ZINC000253400889 572285160 /nfs/dbraw/zinc/28/51/60/572285160.db2.gz MDEYRWUKLRCIEC-WWDVCAKQSA-N 2 2 531.701 3.099 40 0 KGABLP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1cccnc1)CC2=O)NCC[NH+]1CCCC1 ZINC000253400889 572285159 /nfs/dbraw/zinc/28/51/59/572285159.db2.gz MDEYRWUKLRCIEC-WWDVCAKQSA-N 2 2 531.701 3.099 40 0 KGABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@@H+](Cc2ccccc2)CC3=O)CC1 ZINC000253401069 572285200 /nfs/dbraw/zinc/28/52/00/572285200.db2.gz MKXQXRPUOMAFOY-SDCWEJIISA-N 2 2 516.686 3.266 40 0 KGABLP C[NH+]1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2/C=C\COc2ccccc2C[N@H+](Cc2ccccc2)CC3=O)CC1 ZINC000253401069 572285199 /nfs/dbraw/zinc/28/51/99/572285199.db2.gz MKXQXRPUOMAFOY-SDCWEJIISA-N 2 2 516.686 3.266 40 0 KGABLP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@@H+](Cc1ccccn1)CC2=O)NCC[NH+]1CCCC1 ZINC000253407614 572286767 /nfs/dbraw/zinc/28/67/67/572286767.db2.gz WRKHXXPYIUHTRX-ZVQWTTKBSA-N 2 2 531.701 3.099 40 0 KGABLP O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1C[N@H+](Cc1ccccn1)CC2=O)NCC[NH+]1CCCC1 ZINC000253407614 572286766 /nfs/dbraw/zinc/28/67/66/572286766.db2.gz WRKHXXPYIUHTRX-ZVQWTTKBSA-N 2 2 531.701 3.099 40 0 KGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@@H+](Cc3cccc(OCC[NH+]4CCCC4)c3)CCO2)CC1 ZINC000257231032 572309372 /nfs/dbraw/zinc/30/93/72/572309372.db2.gz GEYAKMOCTONRSP-HKBQPEDESA-N 3 2 554.707 3.114 40 0 KGABLP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)C[N@H+](Cc3cccc(OCC[NH+]4CCCC4)c3)CCO2)CC1 ZINC000257231032 572309371 /nfs/dbraw/zinc/30/93/71/572309371.db2.gz GEYAKMOCTONRSP-HKBQPEDESA-N 3 2 554.707 3.114 40 0 KGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@@H+](Cc3cccc(OCC[NH+]4CCCC4)c3)CCO2)CC1 ZINC000257231033 572309355 /nfs/dbraw/zinc/30/93/55/572309355.db2.gz GEYAKMOCTONRSP-WJOKGBTCSA-N 3 2 554.707 3.114 40 0 KGABLP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)C[N@H+](Cc3cccc(OCC[NH+]4CCCC4)c3)CCO2)CC1 ZINC000257231033 572309353 /nfs/dbraw/zinc/30/93/53/572309353.db2.gz GEYAKMOCTONRSP-WJOKGBTCSA-N 3 2 554.707 3.114 40 0 KGABLP C[NH+](C)CCOc1cccc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257239738 572310100 /nfs/dbraw/zinc/31/01/00/572310100.db2.gz HQPKTGBBCOWCCV-GDLZYMKVSA-N 3 2 545.124 3.095 40 0 KGABLP C[NH+](C)CCOc1cccc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257239738 572310098 /nfs/dbraw/zinc/31/00/98/572310098.db2.gz HQPKTGBBCOWCCV-GDLZYMKVSA-N 3 2 545.124 3.095 40 0 KGABLP C[NH+](C)CCOc1cccc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257239739 572310124 /nfs/dbraw/zinc/31/01/24/572310124.db2.gz HQPKTGBBCOWCCV-LJAQVGFWSA-N 3 2 545.124 3.095 40 0 KGABLP C[NH+](C)CCOc1cccc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1 ZINC000257239739 572310123 /nfs/dbraw/zinc/31/01/23/572310123.db2.gz HQPKTGBBCOWCCV-LJAQVGFWSA-N 3 2 545.124 3.095 40 0 KGABLP CCCn1ncc(C[N@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1C ZINC000257284167 572314216 /nfs/dbraw/zinc/31/42/16/572314216.db2.gz PBLWRWQLUTVSPX-AREMUKBSSA-N 2 2 504.075 3.069 40 0 KGABLP CCCn1ncc(C[N@@H+]2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1C ZINC000257284167 572314215 /nfs/dbraw/zinc/31/42/15/572314215.db2.gz PBLWRWQLUTVSPX-AREMUKBSSA-N 2 2 504.075 3.069 40 0 KGABLP CCCn1ncc(C[N@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1C ZINC000257284168 572314247 /nfs/dbraw/zinc/31/42/47/572314247.db2.gz PBLWRWQLUTVSPX-SANMLTNESA-N 2 2 504.075 3.069 40 0 KGABLP CCCn1ncc(C[N@@H+]2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c1C ZINC000257284168 572314246 /nfs/dbraw/zinc/31/42/46/572314246.db2.gz PBLWRWQLUTVSPX-SANMLTNESA-N 2 2 504.075 3.069 40 0 KGABLP CCCCc1[nH]cc(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)[nH+]1 ZINC000257284219 572314340 /nfs/dbraw/zinc/31/43/40/572314340.db2.gz PBUGKGJCBXRVEO-AREMUKBSSA-N 2 2 504.075 3.220 40 0 KGABLP CCCCc1[nH]c(CN2CCO[C@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c[nH+]1 ZINC000257284219 572314339 /nfs/dbraw/zinc/31/43/39/572314339.db2.gz PBUGKGJCBXRVEO-AREMUKBSSA-N 2 2 504.075 3.220 40 0 KGABLP CCCCc1[nH]cc(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)[nH+]1 ZINC000257284220 572314300 /nfs/dbraw/zinc/31/43/00/572314300.db2.gz PBUGKGJCBXRVEO-SANMLTNESA-N 2 2 504.075 3.220 40 0 KGABLP CCCCc1[nH]c(CN2CCO[C@@](COc3ccc(Cl)cc3)(CC(=O)N3CC[NH+](C)CC3)C2)c[nH+]1 ZINC000257284220 572314299 /nfs/dbraw/zinc/31/42/99/572314299.db2.gz PBUGKGJCBXRVEO-SANMLTNESA-N 2 2 504.075 3.220 40 0 KGABLP Cc1[nH]c2cc(CCC(=O)N[C@@H]3C[C@@H](Oc4ccccc4)[C@H](O)[C@H]3[N@@H+](C)CCc3ccccn3)ccc2[nH+]1 ZINC000257304314 572316344 /nfs/dbraw/zinc/31/63/44/572316344.db2.gz SKZURJGNTPEPQP-BETQZWDCSA-N 2 2 513.642 3.439 40 0 KGABLP Cc1[nH]c2cc(CCC(=O)N[C@@H]3C[C@@H](Oc4ccccc4)[C@H](O)[C@H]3[N@H+](C)CCc3ccccn3)ccc2[nH+]1 ZINC000257304314 572316343 /nfs/dbraw/zinc/31/63/43/572316343.db2.gz SKZURJGNTPEPQP-BETQZWDCSA-N 2 2 513.642 3.439 40 0 KGABLP 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ZINC000585271061 1059089674 /nfs/dbraw/zinc/08/96/74/1059089674.db2.gz GHDVASKGPDPNSE-LJAQVGFWSA-N 2 2 522.646 3.062 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585271457 1059088569 /nfs/dbraw/zinc/08/85/69/1059088569.db2.gz AANFRGFPOGUJKH-PMERELPUSA-N 2 2 536.673 3.070 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585271457 1059088553 /nfs/dbraw/zinc/08/85/53/1059088553.db2.gz AANFRGFPOGUJKH-PMERELPUSA-N 2 2 536.673 3.070 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585271469 1059088412 /nfs/dbraw/zinc/08/84/12/1059088412.db2.gz AANFRGFPOGUJKH-SSEXGKCCSA-N 2 2 536.673 3.070 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585271469 1059088396 /nfs/dbraw/zinc/08/83/96/1059088396.db2.gz AANFRGFPOGUJKH-SSEXGKCCSA-N 2 2 536.673 3.070 40 0 KGABLP 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40 0 KGABLP CCc1[nH+]ccn1CCOc1ccc(C[N@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OC ZINC000585272171 1059086959 /nfs/dbraw/zinc/08/69/59/1059086959.db2.gz LPGWCQJFAZWMCJ-SSEXGKCCSA-N 2 2 536.673 3.316 40 0 KGABLP CCc1[nH+]ccn1CCOc1ccc(C[N@@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OC ZINC000585272171 1059086936 /nfs/dbraw/zinc/08/69/36/1059086936.db2.gz LPGWCQJFAZWMCJ-SSEXGKCCSA-N 2 2 536.673 3.316 40 0 KGABLP COc1ccc(C[N@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc[nH+]c1C ZINC000585273041 1059090817 /nfs/dbraw/zinc/09/08/17/1059090817.db2.gz QKPPIUNAGLFUKT-GDLZYMKVSA-N 2 2 540.636 3.283 40 0 KGABLP COc1ccc(C[N@@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc[nH+]c1C ZINC000585273041 1059090795 /nfs/dbraw/zinc/09/07/95/1059090795.db2.gz QKPPIUNAGLFUKT-GDLZYMKVSA-N 2 2 540.636 3.283 40 0 KGABLP COc1ccc(C[N@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc[nH+]c1C ZINC000585273050 1059090642 /nfs/dbraw/zinc/09/06/42/1059090642.db2.gz QKPPIUNAGLFUKT-LJAQVGFWSA-N 2 2 540.636 3.283 40 0 KGABLP COc1ccc(C[N@@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)cc1OCCCn1cc[nH+]c1C ZINC000585273050 1059090620 /nfs/dbraw/zinc/09/06/20/1059090620.db2.gz QKPPIUNAGLFUKT-LJAQVGFWSA-N 2 2 540.636 3.283 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC ZINC000585273192 1059089243 /nfs/dbraw/zinc/08/92/43/1059089243.db2.gz BADZENNNKUIVAQ-HKBQPEDESA-N 2 2 602.679 3.302 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC ZINC000585273192 1059089221 /nfs/dbraw/zinc/08/92/21/1059089221.db2.gz BADZENNNKUIVAQ-HKBQPEDESA-N 2 2 602.679 3.302 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC ZINC000585273194 1059089621 /nfs/dbraw/zinc/08/96/21/1059089621.db2.gz BADZENNNKUIVAQ-WJOKGBTCSA-N 2 2 602.679 3.302 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OC ZINC000585273194 1059089615 /nfs/dbraw/zinc/08/96/15/1059089615.db2.gz BADZENNNKUIVAQ-WJOKGBTCSA-N 2 2 602.679 3.302 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OC)c(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585273252 1059090104 /nfs/dbraw/zinc/09/01/04/1059090104.db2.gz BLJQJQAXAMVGCN-PMERELPUSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OC)c(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585273252 1059090084 /nfs/dbraw/zinc/09/00/84/1059090084.db2.gz BLJQJQAXAMVGCN-PMERELPUSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OC)c(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585273259 1059090731 /nfs/dbraw/zinc/09/07/31/1059090731.db2.gz BLJQJQAXAMVGCN-SSEXGKCCSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OC)c(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585273259 1059090708 /nfs/dbraw/zinc/09/07/08/1059090708.db2.gz BLJQJQAXAMVGCN-SSEXGKCCSA-N 2 2 588.652 3.048 40 0 KGABLP CCc1[nH+]ccn1CCCOc1ccc(C[N@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)cc3)C2)cc1OC ZINC000585273473 1059094417 /nfs/dbraw/zinc/09/44/17/1059094417.db2.gz RSVQOZUTJIRPOM-HKBQPEDESA-N 2 2 584.689 3.163 40 0 KGABLP CCc1[nH+]ccn1CCCOc1ccc(C[N@@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)cc3)C2)cc1OC ZINC000585273473 1059094398 /nfs/dbraw/zinc/09/43/98/1059094398.db2.gz RSVQOZUTJIRPOM-HKBQPEDESA-N 2 2 584.689 3.163 40 0 KGABLP CCc1[nH+]ccn1CCCOc1ccc(C[N@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OC ZINC000585273478 1059093941 /nfs/dbraw/zinc/09/39/41/1059093941.db2.gz RSVQOZUTJIRPOM-WJOKGBTCSA-N 2 2 584.689 3.163 40 0 KGABLP CCc1[nH+]ccn1CCCOc1ccc(C[N@@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)cc3)C2)cc1OC ZINC000585273478 1059093918 /nfs/dbraw/zinc/09/39/18/1059093918.db2.gz RSVQOZUTJIRPOM-WJOKGBTCSA-N 2 2 584.689 3.163 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC ZINC000585273493 1059094256 /nfs/dbraw/zinc/09/42/56/1059094256.db2.gz RWMMGMRYSOIIGV-JGCGQSQUSA-N 2 2 580.726 3.332 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC ZINC000585273493 1059094235 /nfs/dbraw/zinc/09/42/35/1059094235.db2.gz RWMMGMRYSOIIGV-JGCGQSQUSA-N 2 2 580.726 3.332 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OC ZINC000585273496 1059094170 /nfs/dbraw/zinc/09/41/70/1059094170.db2.gz RWMMGMRYSOIIGV-YTTGMZPUSA-N 2 2 580.726 3.332 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OC ZINC000585273496 1059094152 /nfs/dbraw/zinc/09/41/52/1059094152.db2.gz RWMMGMRYSOIIGV-YTTGMZPUSA-N 2 2 580.726 3.332 40 0 KGABLP CC(=O)N1CC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2ccc(F)cc2)C1 ZINC000585273557 1059094476 /nfs/dbraw/zinc/09/44/76/1059094476.db2.gz SKCXATUZNXDLGD-MUUNZHRXSA-N 2 2 510.610 3.274 40 0 KGABLP CC(=O)N1CC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2ccc(F)cc2)C1 ZINC000585273557 1059094456 /nfs/dbraw/zinc/09/44/56/1059094456.db2.gz SKCXATUZNXDLGD-MUUNZHRXSA-N 2 2 510.610 3.274 40 0 KGABLP CC(=O)N1CC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585273561 1059095088 /nfs/dbraw/zinc/09/50/88/1059095088.db2.gz SKCXATUZNXDLGD-NDEPHWFRSA-N 2 2 510.610 3.274 40 0 KGABLP CC(=O)N1CC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585273561 1059095068 /nfs/dbraw/zinc/09/50/68/1059095068.db2.gz SKCXATUZNXDLGD-NDEPHWFRSA-N 2 2 510.610 3.274 40 0 KGABLP CCc1[nH+]ccn1CCOc1cc(C[N@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OC ZINC000585273682 1059094963 /nfs/dbraw/zinc/09/49/63/1059094963.db2.gz TVTODMASROSUIB-PMERELPUSA-N 2 2 536.673 3.316 40 0 KGABLP CCc1[nH+]ccn1CCOc1cc(C[N@@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)ccc1OC ZINC000585273682 1059094944 /nfs/dbraw/zinc/09/49/44/1059094944.db2.gz TVTODMASROSUIB-PMERELPUSA-N 2 2 536.673 3.316 40 0 KGABLP CCc1[nH+]ccn1CCOc1cc(C[N@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC ZINC000585273684 1059094814 /nfs/dbraw/zinc/09/48/14/1059094814.db2.gz TVTODMASROSUIB-SSEXGKCCSA-N 2 2 536.673 3.316 40 0 KGABLP CCc1[nH+]ccn1CCOc1cc(C[N@@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)ccc1OC ZINC000585273684 1059094797 /nfs/dbraw/zinc/09/47/97/1059094797.db2.gz TVTODMASROSUIB-SSEXGKCCSA-N 2 2 536.673 3.316 40 0 KGABLP COc1ccc(C[N@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cc[nH+]c1C ZINC000585273731 1059095279 /nfs/dbraw/zinc/09/52/79/1059095279.db2.gz UDCAGKPLDKOIPE-PMERELPUSA-N 2 2 536.673 3.452 40 0 KGABLP COc1ccc(C[N@@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cc[nH+]c1C ZINC000585273731 1059095259 /nfs/dbraw/zinc/09/52/59/1059095259.db2.gz UDCAGKPLDKOIPE-PMERELPUSA-N 2 2 536.673 3.452 40 0 KGABLP COc1ccc(C[N@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cc[nH+]c1C ZINC000585273734 1059095194 /nfs/dbraw/zinc/09/51/94/1059095194.db2.gz UDCAGKPLDKOIPE-SSEXGKCCSA-N 2 2 536.673 3.452 40 0 KGABLP COc1ccc(C[N@@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(C)cc3)C2)cc1OCCCn1cc[nH+]c1C ZINC000585273734 1059095170 /nfs/dbraw/zinc/09/51/70/1059095170.db2.gz UDCAGKPLDKOIPE-SSEXGKCCSA-N 2 2 536.673 3.452 40 0 KGABLP CC(=O)N1CC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585273775 1059093550 /nfs/dbraw/zinc/09/35/50/1059093550.db2.gz UMYNYSSZHVEETC-GDLZYMKVSA-N 2 2 506.647 3.443 40 0 KGABLP CC(=O)N1CC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585273775 1059093531 /nfs/dbraw/zinc/09/35/31/1059093531.db2.gz UMYNYSSZHVEETC-GDLZYMKVSA-N 2 2 506.647 3.443 40 0 KGABLP CC(=O)N1CC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585273777 1059094007 /nfs/dbraw/zinc/09/40/07/1059094007.db2.gz UMYNYSSZHVEETC-LJAQVGFWSA-N 2 2 506.647 3.443 40 0 KGABLP CC(=O)N1CC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585273777 1059093986 /nfs/dbraw/zinc/09/39/86/1059093986.db2.gz UMYNYSSZHVEETC-LJAQVGFWSA-N 2 2 506.647 3.443 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585273910 1059094729 /nfs/dbraw/zinc/09/47/29/1059094729.db2.gz GHUQPCNLBORHEB-GDLZYMKVSA-N 2 2 558.626 3.040 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585273910 1059094708 /nfs/dbraw/zinc/09/47/08/1059094708.db2.gz GHUQPCNLBORHEB-GDLZYMKVSA-N 2 2 558.626 3.040 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585273911 1059094879 /nfs/dbraw/zinc/09/48/79/1059094879.db2.gz GHUQPCNLBORHEB-LJAQVGFWSA-N 2 2 558.626 3.040 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585273911 1059094859 /nfs/dbraw/zinc/09/48/59/1059094859.db2.gz GHUQPCNLBORHEB-LJAQVGFWSA-N 2 2 558.626 3.040 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)c(OC)c2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585274349 1059091123 /nfs/dbraw/zinc/09/11/23/1059091123.db2.gz JICICXMAZLSXAA-PMERELPUSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)c(OC)c2)C[C@@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585274349 1059091102 /nfs/dbraw/zinc/09/11/02/1059091102.db2.gz JICICXMAZLSXAA-PMERELPUSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)c(OC)c2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585274351 1059091260 /nfs/dbraw/zinc/09/12/60/1059091260.db2.gz JICICXMAZLSXAA-SSEXGKCCSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)c(OC)c2)C[C@](O)(COc2cc(F)cc(F)c2)C1 ZINC000585274351 1059091238 /nfs/dbraw/zinc/09/12/38/1059091238.db2.gz JICICXMAZLSXAA-SSEXGKCCSA-N 2 2 588.652 3.048 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)c1 ZINC000585274409 1059092399 /nfs/dbraw/zinc/09/23/99/1059092399.db2.gz KRWUHCGACKSKGC-HKBQPEDESA-N 2 2 550.700 3.324 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(C)cc3)C2)c1 ZINC000585274409 1059092378 /nfs/dbraw/zinc/09/23/78/1059092378.db2.gz KRWUHCGACKSKGC-HKBQPEDESA-N 2 2 550.700 3.324 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)c1 ZINC000585274412 1059092101 /nfs/dbraw/zinc/09/21/01/1059092101.db2.gz KRWUHCGACKSKGC-WJOKGBTCSA-N 2 2 550.700 3.324 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(C)cc3)C2)c1 ZINC000585274412 1059092083 /nfs/dbraw/zinc/09/20/83/1059092083.db2.gz KRWUHCGACKSKGC-WJOKGBTCSA-N 2 2 550.700 3.324 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)c(OC)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274718 1059091690 /nfs/dbraw/zinc/09/16/90/1059091690.db2.gz MMSDOFISAUWEAY-PMERELPUSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)c(OC)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274718 1059091667 /nfs/dbraw/zinc/09/16/67/1059091667.db2.gz MMSDOFISAUWEAY-PMERELPUSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCCn3cc[nH+]c3C)c(OC)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274720 1059091480 /nfs/dbraw/zinc/09/14/80/1059091480.db2.gz MMSDOFISAUWEAY-SSEXGKCCSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCCn3cc[nH+]c3C)c(OC)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274720 1059091458 /nfs/dbraw/zinc/09/14/58/1059091458.db2.gz MMSDOFISAUWEAY-SSEXGKCCSA-N 2 2 588.652 3.048 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)c(F)c3)C2)c1 ZINC000585274824 1059090486 /nfs/dbraw/zinc/09/04/86/1059090486.db2.gz OTAFUSNQGGOXLU-PMERELPUSA-N 2 2 572.653 3.294 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccc(F)c(F)c3)C2)c1 ZINC000585274824 1059090464 /nfs/dbraw/zinc/09/04/64/1059090464.db2.gz OTAFUSNQGGOXLU-PMERELPUSA-N 2 2 572.653 3.294 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)c(F)c3)C2)c1 ZINC000585274825 1059090193 /nfs/dbraw/zinc/09/01/93/1059090193.db2.gz OTAFUSNQGGOXLU-SSEXGKCCSA-N 2 2 572.653 3.294 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cccc(C[N@@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccc(F)c(F)c3)C2)c1 ZINC000585274825 1059090172 /nfs/dbraw/zinc/09/01/72/1059090172.db2.gz OTAFUSNQGGOXLU-SSEXGKCCSA-N 2 2 572.653 3.294 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@H+]2CCN(C(=O)COC)C[C@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC ZINC000585274953 1059092257 /nfs/dbraw/zinc/09/22/57/1059092257.db2.gz SDFPUEVNRNCQCL-HKBQPEDESA-N 2 2 602.679 3.302 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@@H+]2CCN(C(=O)COC)C[C@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC ZINC000585274953 1059092245 /nfs/dbraw/zinc/09/22/45/1059092245.db2.gz SDFPUEVNRNCQCL-HKBQPEDESA-N 2 2 602.679 3.302 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@H+]2CCN(C(=O)COC)C[C@@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC ZINC000585274954 1059092184 /nfs/dbraw/zinc/09/21/84/1059092184.db2.gz SDFPUEVNRNCQCL-WJOKGBTCSA-N 2 2 602.679 3.302 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@@H+]2CCN(C(=O)COC)C[C@@](O)(COc3cc(F)cc(F)c3)C2)ccc1OC ZINC000585274954 1059092165 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COCC(=O)N1CC[N@@H+](Cc2ccc(OC)c(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274984 1059093480 /nfs/dbraw/zinc/09/34/80/1059093480.db2.gz SOMCLXVGWLVCDX-PMERELPUSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OC)c(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274984 1059093455 /nfs/dbraw/zinc/09/34/55/1059093455.db2.gz SOMCLXVGWLVCDX-PMERELPUSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OC)c(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274985 1059093177 /nfs/dbraw/zinc/09/31/77/1059093177.db2.gz SOMCLXVGWLVCDX-SSEXGKCCSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OC)c(OCCCn3cc[nH+]c3C)c2)C[C@](O)(COc2ccc(F)c(F)c2)C1 ZINC000585274985 1059093158 /nfs/dbraw/zinc/09/31/58/1059093158.db2.gz SOMCLXVGWLVCDX-SSEXGKCCSA-N 2 2 588.652 3.048 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2cccc(OCCCn3cc[nH+]c3C)c2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585275049 1059093320 /nfs/dbraw/zinc/09/33/20/1059093320.db2.gz 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ZINC000585279907 1059104827 /nfs/dbraw/zinc/10/48/27/1059104827.db2.gz HEVIGCRZOKFDAA-SSEXGKCCSA-N 2 2 536.673 3.186 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCn3cc[nH+]c3C(C)C)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585279907 1059104817 /nfs/dbraw/zinc/10/48/17/1059104817.db2.gz HEVIGCRZOKFDAA-SSEXGKCCSA-N 2 2 536.673 3.186 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCn3cc[nH+]c3C(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585279984 1059106096 /nfs/dbraw/zinc/10/60/96/1059106096.db2.gz IGTYBZJIRFVJCH-HKBQPEDESA-N 2 2 550.700 3.495 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCn3cc[nH+]c3C(C)C)cc2)C[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585279984 1059106086 /nfs/dbraw/zinc/10/60/86/1059106086.db2.gz IGTYBZJIRFVJCH-HKBQPEDESA-N 2 2 550.700 3.495 40 0 KGABLP COCC(=O)N1CC[N@@H+](Cc2ccc(OCCn3cc[nH+]c3C(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585279985 1059106012 /nfs/dbraw/zinc/10/60/12/1059106012.db2.gz IGTYBZJIRFVJCH-WJOKGBTCSA-N 2 2 550.700 3.495 40 0 KGABLP COCC(=O)N1CC[N@H+](Cc2ccc(OCCn3cc[nH+]c3C(C)C)cc2)C[C@](O)(COc2ccc(C)cc2)C1 ZINC000585279985 1059106005 /nfs/dbraw/zinc/10/60/05/1059106005.db2.gz IGTYBZJIRFVJCH-WJOKGBTCSA-N 2 2 550.700 3.495 40 0 KGABLP COc1ccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1cc[nH+]c1 ZINC000585280878 1059097029 /nfs/dbraw/zinc/09/70/29/1059097029.db2.gz BBEBUTRKBDTVLN-UIOOFZCWSA-N 2 2 502.011 3.391 40 0 KGABLP COc1ccc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3cccc(Cl)c3)C2)cc1OCCCn1cc[nH+]c1 ZINC000585280878 1059097012 /nfs/dbraw/zinc/09/70/12/1059097012.db2.gz BBEBUTRKBDTVLN-UIOOFZCWSA-N 2 2 502.011 3.391 40 0 KGABLP COc1cc(C[N@H+]2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCn1cc[nH+]c1C ZINC000585280925 1059095936 /nfs/dbraw/zinc/09/59/36/1059095936.db2.gz CUUVLLVGDYECKH-AREMUKBSSA-N 2 2 503.546 3.200 40 0 KGABLP COc1cc(C[N@@H+]2CCOC[C@@](O)(COc3ccc(F)c(F)c3)C2)ccc1OCCn1cc[nH+]c1C ZINC000585280925 1059095914 /nfs/dbraw/zinc/09/59/14/1059095914.db2.gz CUUVLLVGDYECKH-AREMUKBSSA-N 2 2 503.546 3.200 40 0 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COc1ccc(C[N@@H+]2CCOC[C@](O)(COc3ccc(F)c(F)c3)C2)cc1OCCn1cc[nH+]c1C ZINC000585281006 1059099845 /nfs/dbraw/zinc/09/98/45/1059099845.db2.gz DFCNMCUQBJWUBS-SANMLTNESA-N 2 2 503.546 3.200 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccccc3)C2)ccc1OC ZINC000585281166 1059108272 /nfs/dbraw/zinc/10/82/72/1059108272.db2.gz WWQOZUXXMVVPOF-HKBQPEDESA-N 2 2 566.699 3.024 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@@H+]2CCN(C(=O)COC)C[C@](O)(COc3ccccc3)C2)ccc1OC ZINC000585281166 1059108265 /nfs/dbraw/zinc/10/82/65/1059108265.db2.gz WWQOZUXXMVVPOF-HKBQPEDESA-N 2 2 566.699 3.024 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccccc3)C2)ccc1OC ZINC000585281171 1059108337 /nfs/dbraw/zinc/10/83/37/1059108337.db2.gz WWQOZUXXMVVPOF-WJOKGBTCSA-N 2 2 566.699 3.024 40 0 KGABLP CCc1[nH+]ccn1CCCOc1cc(C[N@@H+]2CCN(C(=O)COC)C[C@@](O)(COc3ccccc3)C2)ccc1OC ZINC000585281171 1059108334 /nfs/dbraw/zinc/10/83/34/1059108334.db2.gz WWQOZUXXMVVPOF-WJOKGBTCSA-N 2 2 566.699 3.024 40 0 KGABLP CCc1[nH+]ccn1CCOc1cc(C[N@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC ZINC000585281182 1059108364 /nfs/dbraw/zinc/10/83/64/1059108364.db2.gz XENUKIKMLIOFKC-GDLZYMKVSA-N 2 2 540.636 3.146 40 0 KGABLP CCc1[nH+]ccn1CCOc1cc(C[N@@H+]2CCN(C(C)=O)C[C@@](O)(COc3ccc(F)cc3)C2)ccc1OC ZINC000585281182 1059108360 /nfs/dbraw/zinc/10/83/60/1059108360.db2.gz XENUKIKMLIOFKC-GDLZYMKVSA-N 2 2 540.636 3.146 40 0 KGABLP CCc1[nH+]ccn1CCOc1cc(C[N@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)ccc1OC ZINC000585281184 1059108208 /nfs/dbraw/zinc/10/82/08/1059108208.db2.gz XENUKIKMLIOFKC-LJAQVGFWSA-N 2 2 540.636 3.146 40 0 KGABLP CCc1[nH+]ccn1CCOc1cc(C[N@@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(F)cc3)C2)ccc1OC ZINC000585281184 1059108204 /nfs/dbraw/zinc/10/82/04/1059108204.db2.gz XENUKIKMLIOFKC-LJAQVGFWSA-N 2 2 540.636 3.146 40 0 KGABLP COc1ccc(C[N@H+]2CCN(C(C)=O)C[C@](O)(COc3ccc(C)c(C)c3)C2)cc1OCCn1cc[nH+]c1C ZINC000585281188 1059108350 /nfs/dbraw/zinc/10/83/50/1059108350.db2.gz GGPRJSJUAHRCFS-PMERELPUSA-N 2 2 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