smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccccc1OC[C@H](O)CN(C)Cc1cccc(OCC[NH+]2CCCCC2)c1 ZINC000585270641 568617197 /nfs/dbraw/zinc/61/71/97/568617197.db2.gz AKURVLJRGGRXEI-HSZRJFAPSA-N 1 3 442.600 3.822 40 0 IHABHO OC1(COc2ccc(F)cc2)CCN(Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000585280440 557220423 /nfs/dbraw/zinc/22/04/23/557220423.db2.gz NOXDWXVFYUKQLN-UHFFFAOYSA-N 1 3 428.548 3.706 40 0 IHABHO O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3cccs3)CC1)CCN(Cc1ccccc1)C2 ZINC000306139744 568771321 /nfs/dbraw/zinc/77/13/21/568771321.db2.gz TZARINPOEQHSKP-UHFFFAOYSA-N 1 3 446.620 3.702 40 0 IHABHO COc1cc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)ccc1O ZINC000019587655 556823699 /nfs/dbraw/zinc/82/36/99/556823699.db2.gz GXDZFAJUVFBSHZ-DENIHFKCSA-N 1 3 441.547 3.711 40 0 IHABHO COc1cc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)ccc1O ZINC000019587655 556823702 /nfs/dbraw/zinc/82/37/02/556823702.db2.gz GXDZFAJUVFBSHZ-DENIHFKCSA-N 1 3 441.547 3.711 40 0 IHABHO COc1cc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)ccc1O ZINC000019587657 569227155 /nfs/dbraw/zinc/22/71/55/569227155.db2.gz GXDZFAJUVFBSHZ-UGKGYDQZSA-N 1 3 441.547 3.711 40 0 IHABHO COc1cc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)ccc1O ZINC000019587657 569227157 /nfs/dbraw/zinc/22/71/57/569227157.db2.gz GXDZFAJUVFBSHZ-UGKGYDQZSA-N 1 3 441.547 3.711 40 0 IHABHO COc1ccc(NC(=O)[C@H]2C[C@H](C3CCN(Cc4cccc(OC)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587705 556823909 /nfs/dbraw/zinc/82/39/09/556823909.db2.gz FUEYDAISFXSBBV-SQJMNOBHSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@H]2C[C@H](C3CCN(Cc4cccc(OC)c4)CC3)[N@@H+](C)C2)cc1 ZINC000019587705 556823912 /nfs/dbraw/zinc/82/39/12/556823912.db2.gz FUEYDAISFXSBBV-SQJMNOBHSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@@H]2C[C@H](C3CCN(Cc4ccccc4OC)CC3)[N@H+](C)C2)cc1 ZINC000019587711 556824129 /nfs/dbraw/zinc/82/41/29/556824129.db2.gz CGGRSJSDHFWMTR-ZJSXRUAMSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@@H]2C[C@H](C3CCN(Cc4ccccc4OC)CC3)[N@@H+](C)C2)cc1 ZINC000019587711 556824131 /nfs/dbraw/zinc/82/41/31/556824131.db2.gz CGGRSJSDHFWMTR-ZJSXRUAMSA-N 1 3 437.584 3.875 40 0 IHABHO OC1(COc2ccc(F)cc2)CCN(Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000585273002 557215512 /nfs/dbraw/zinc/21/55/12/557215512.db2.gz QDOUOWAKUMFIQM-UHFFFAOYSA-N 1 3 428.548 3.706 40 0 IHABHO COc1cc(CN2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)ccc1O ZINC000019587652 569227224 /nfs/dbraw/zinc/22/72/24/569227224.db2.gz GXDZFAJUVFBSHZ-KNQAVFIVSA-N 1 3 441.547 3.711 40 0 IHABHO COc1cc(CN2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)ccc1O ZINC000019587652 569227225 /nfs/dbraw/zinc/22/72/25/569227225.db2.gz GXDZFAJUVFBSHZ-KNQAVFIVSA-N 1 3 441.547 3.711 40 0 IHABHO COc1cc(CN(C)C[C@@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCC[NH+](C)C ZINC000585270844 557150735 /nfs/dbraw/zinc/15/07/35/557150735.db2.gz BVEOJHOEHPYWJD-JOCHJYFZSA-N 1 3 439.600 3.700 40 0 IHABHO COc1ccc(NC(=O)[C@H]2C[C@@H](C3CCN(Cc4cccc(OC)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587700 569227203 /nfs/dbraw/zinc/22/72/03/569227203.db2.gz FUEYDAISFXSBBV-OFVILXPXSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@H]2C[C@@H](C3CCN(Cc4cccc(OC)c4)CC3)[N@@H+](C)C2)cc1 ZINC000019587700 569227204 /nfs/dbraw/zinc/22/72/04/569227204.db2.gz FUEYDAISFXSBBV-OFVILXPXSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CCN(Cc4cccc(OC)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587698 569227339 /nfs/dbraw/zinc/22/73/39/569227339.db2.gz FUEYDAISFXSBBV-BWKNWUBXSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CCN(Cc4cccc(OC)c4)CC3)[N@@H+](C)C2)cc1 ZINC000019587698 569227341 /nfs/dbraw/zinc/22/73/41/569227341.db2.gz FUEYDAISFXSBBV-BWKNWUBXSA-N 1 3 437.584 3.875 40 0 IHABHO Cc1ccc(Cl)c(OC[C@@]2(O)CCCN(Cc3ccc(OCC[NH+](C)C)cc3)C2)c1 ZINC000585272713 557217177 /nfs/dbraw/zinc/21/71/77/557217177.db2.gz OBUYGUODFBZEJH-XMMPIXPASA-N 1 3 432.992 3.995 40 0 IHABHO COc1cc(CN(C)C[C@@H](O)COc2ccccc2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585270651 568617128 /nfs/dbraw/zinc/61/71/28/568617128.db2.gz ALCNRXPWHDABGC-HSZRJFAPSA-N 1 3 442.600 3.678 40 0 IHABHO COc1ccc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(OC)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587673 569227242 /nfs/dbraw/zinc/22/72/42/569227242.db2.gz LPNRMLKFLUZTBF-OFVILXPXSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(CN2CCC([C@@H]3C[C@H](C(=O)Nc4ccc(OC)cc4)C[N@H+]3C)CC2)cc1 ZINC000019587673 569227243 /nfs/dbraw/zinc/22/72/43/569227243.db2.gz LPNRMLKFLUZTBF-OFVILXPXSA-N 1 3 437.584 3.875 40 0 IHABHO CCN1CC[C@@]2(C[N@H+](Cc3cccnc3)CC23CCN(Cc2ccc(C)s2)CC3)C1=O ZINC000096036467 557163398 /nfs/dbraw/zinc/16/33/98/557163398.db2.gz OLWNDFHGHPIQEE-RUZDIDTESA-N 1 3 438.641 3.788 40 0 IHABHO CCN1CC[C@@]2(C[N@@H+](Cc3cccnc3)CC23CCN(Cc2ccc(C)s2)CC3)C1=O ZINC000096036467 557163404 /nfs/dbraw/zinc/16/34/04/557163404.db2.gz OLWNDFHGHPIQEE-RUZDIDTESA-N 1 3 438.641 3.788 40 0 IHABHO COc1cc(CN(C)C[C@H](O)COc2ccc(C)cc2C)ccc1OCCC[NH+](C)C ZINC000585270738 568617253 /nfs/dbraw/zinc/61/72/53/568617253.db2.gz APBKOJBRONAOSM-QFIPXVFZSA-N 1 3 430.589 3.514 40 0 IHABHO CN(C)CCOc1ccc(C(=O)N2[C@@H](Cc3ccccc3)C[C@H]3[NH2+]CCCCC[C@@H]32)cc1 ZINC000257234676 568681362 /nfs/dbraw/zinc/68/13/62/568681362.db2.gz GUPQNEUIKRFJIU-DMDYGQEQSA-N 1 3 435.612 3.985 40 0 IHABHO CCN1CC[C@]2(C[N@H+](Cc3cccnc3)CC23CCN(Cc2ccc(C)s2)CC3)C1=O ZINC000096036466 557163577 /nfs/dbraw/zinc/16/35/77/557163577.db2.gz OLWNDFHGHPIQEE-VWLOTQADSA-N 1 3 438.641 3.788 40 0 IHABHO CCN1CC[C@]2(C[N@@H+](Cc3cccnc3)CC23CCN(Cc2ccc(C)s2)CC3)C1=O ZINC000096036466 557163579 /nfs/dbraw/zinc/16/35/79/557163579.db2.gz OLWNDFHGHPIQEE-VWLOTQADSA-N 1 3 438.641 3.788 40 0 IHABHO COc1cc(CN(C)C[C@H](O)Cn2c(C)c(C)c3ccccc32)ccc1OCC[NH+](C)C ZINC000585270851 557150649 /nfs/dbraw/zinc/15/06/49/557150649.db2.gz BVEOJHOEHPYWJD-QFIPXVFZSA-N 1 3 439.600 3.700 40 0 IHABHO CC(=O)NC1(c2ccccc2F)CCN(Cc2cn(CC[NH+](C)C)c3ccccc23)CC1 ZINC000019021169 556693994 /nfs/dbraw/zinc/69/39/94/556693994.db2.gz ITGFKRYABVMYQM-UHFFFAOYSA-N 1 3 436.575 3.969 40 0 IHABHO C[NH+](C)CC1(c2cccc(Nc3ncc(-c4ccccc4)s3)n2)CCN(CCO)CC1 ZINC000143115349 569538296 /nfs/dbraw/zinc/53/82/96/569538296.db2.gz DDQQLCAQDUBWRU-UHFFFAOYSA-N 1 3 437.613 3.836 40 0 IHABHO O=C1CCCC[C@]2(C[N@H+](CC3CCN(Cc4ccccc4)CC3)C[C@H]2c2ccccn2)N1 ZINC000019371828 556748783 /nfs/dbraw/zinc/74/87/83/556748783.db2.gz GHDFZAWKKGCZHD-RPLLCQBOSA-N 1 3 432.612 3.822 40 0 IHABHO O=C1CCCC[C@]2(C[N@@H+](CC3CCN(Cc4ccccc4)CC3)C[C@H]2c2ccccn2)N1 ZINC000019371828 556748785 /nfs/dbraw/zinc/74/87/85/556748785.db2.gz GHDFZAWKKGCZHD-RPLLCQBOSA-N 1 3 432.612 3.822 40 0 IHABHO OC1(COc2ccccc2F)CCN(Cc2ccc(OCC[NH+]3CCCC3)cc2)CC1 ZINC000585274187 557218479 /nfs/dbraw/zinc/21/84/79/557218479.db2.gz XHWQTGVEIVWYCP-UHFFFAOYSA-N 1 3 428.548 3.706 40 0 IHABHO COc1ccc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(OC)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587671 556823562 /nfs/dbraw/zinc/82/35/62/556823562.db2.gz LPNRMLKFLUZTBF-PXDATVDWSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(CN2CCC([C@H]3C[C@@H](C(=O)Nc4ccc(OC)cc4)C[N@H+]3C)CC2)cc1 ZINC000019587671 556823564 /nfs/dbraw/zinc/82/35/64/556823564.db2.gz LPNRMLKFLUZTBF-PXDATVDWSA-N 1 3 437.584 3.875 40 0 IHABHO COc1cc(CN(C)C[C@H](O)COC2CCCCC2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272045 557216752 /nfs/dbraw/zinc/21/67/52/557216752.db2.gz FDHKPGIUVFSCJB-QHCPKHFHSA-N 1 3 448.648 3.948 40 0 IHABHO Cc1ccc(Cl)c(OC[C@]2(O)CCCN(Cc3ccc(OCC[NH+](C)C)cc3)C2)c1 ZINC000585272708 557217316 /nfs/dbraw/zinc/21/73/16/557217316.db2.gz OBUYGUODFBZEJH-DEOSSOPVSA-N 1 3 432.992 3.995 40 0 IHABHO CCOc1ccccc1OC[C@@H](O)CN(C)Cc1cccc(OCC[NH+]2CCCCC2)c1 ZINC000585270648 568617168 /nfs/dbraw/zinc/61/71/68/568617168.db2.gz AKURVLJRGGRXEI-QHCPKHFHSA-N 1 3 442.600 3.822 40 0 IHABHO COc1cc(CN(C)C[C@@H](O)COc2ccc(C)cc2C)ccc1OCCC[NH+](C)C ZINC000585270710 568617207 /nfs/dbraw/zinc/61/72/07/568617207.db2.gz APBKOJBRONAOSM-JOCHJYFZSA-N 1 3 430.589 3.514 40 0 IHABHO COc1cc(CN(C)C[C@H](O)COc2ccccc2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585270657 568617352 /nfs/dbraw/zinc/61/73/52/568617352.db2.gz ALCNRXPWHDABGC-QHCPKHFHSA-N 1 3 442.600 3.678 40 0 IHABHO COc1ccc(CN2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(OC)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587669 569227331 /nfs/dbraw/zinc/22/73/31/569227331.db2.gz LPNRMLKFLUZTBF-BWKNWUBXSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(CN2CCC([C@@H]3C[C@@H](C(=O)Nc4ccc(OC)cc4)C[N@H+]3C)CC2)cc1 ZINC000019587669 569227333 /nfs/dbraw/zinc/22/73/33/569227333.db2.gz LPNRMLKFLUZTBF-BWKNWUBXSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(OC)cc4)C[N@@H+]3C)CC2)cc1 ZINC000019587675 556823959 /nfs/dbraw/zinc/82/39/59/556823959.db2.gz LPNRMLKFLUZTBF-SQJMNOBHSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(OC)cc4)C[N@H+]3C)CC2)cc1 ZINC000019587675 556823964 /nfs/dbraw/zinc/82/39/64/556823964.db2.gz LPNRMLKFLUZTBF-SQJMNOBHSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@H]2C[C@@H](C3CCN(Cc4ccccc4OC)CC3)[N@H+](C)C2)cc1 ZINC000019587709 569227368 /nfs/dbraw/zinc/22/73/68/569227368.db2.gz CGGRSJSDHFWMTR-URXFXBBRSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@H]2C[C@@H](C3CCN(Cc4ccccc4OC)CC3)[N@@H+](C)C2)cc1 ZINC000019587709 569227369 /nfs/dbraw/zinc/22/73/69/569227369.db2.gz CGGRSJSDHFWMTR-URXFXBBRSA-N 1 3 437.584 3.875 40 0 IHABHO COc1cc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@@H+]3C)CC2)ccc1O ZINC000019587659 556823553 /nfs/dbraw/zinc/82/35/53/556823553.db2.gz GXDZFAJUVFBSHZ-SIKLNZKXSA-N 1 3 441.547 3.711 40 0 IHABHO COc1cc(CN2CCC([C@H]3C[C@H](C(=O)Nc4ccc(F)cc4)C[N@H+]3C)CC2)ccc1O ZINC000019587659 556823555 /nfs/dbraw/zinc/82/35/55/556823555.db2.gz GXDZFAJUVFBSHZ-SIKLNZKXSA-N 1 3 441.547 3.711 40 0 IHABHO OC1(COc2ccccc2F)CCN(Cc2cccc(OCC[NH+]3CCCC3)c2)CC1 ZINC000585278999 557219774 /nfs/dbraw/zinc/21/97/74/557219774.db2.gz BLPSQXFISMQEBH-UHFFFAOYSA-N 1 3 428.548 3.706 40 0 IHABHO COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CCN(Cc4ccccc4OC)CC3)[N@H+](C)C2)cc1 ZINC000019587707 569227195 /nfs/dbraw/zinc/22/71/95/569227195.db2.gz CGGRSJSDHFWMTR-QPPBQGQZSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@@H]2C[C@@H](C3CCN(Cc4ccccc4OC)CC3)[N@@H+](C)C2)cc1 ZINC000019587707 569227196 /nfs/dbraw/zinc/22/71/96/569227196.db2.gz CGGRSJSDHFWMTR-QPPBQGQZSA-N 1 3 437.584 3.875 40 0 IHABHO c1ccc2c(c1)CN(Cc1ccc3c(c1)OCO3)CC21CCN(CC[NH+]2CCCC2)CC1 ZINC000096242489 557186630 /nfs/dbraw/zinc/18/66/30/557186630.db2.gz QHKGUQDYXZXFAT-UHFFFAOYSA-N 1 3 433.596 3.861 40 0 IHABHO c1ccc2c(c1)CN(Cc1ccc3c(c1)OCO3)CC21CC[NH+](CCN2CCCC2)CC1 ZINC000096242489 557186633 /nfs/dbraw/zinc/18/66/33/557186633.db2.gz QHKGUQDYXZXFAT-UHFFFAOYSA-N 1 3 433.596 3.861 40 0 IHABHO Cc1ccc(Cl)c(OCC2(O)CCN(Cc3ccc(OCC[NH+](C)C)cc3)CC2)c1 ZINC000585273535 557215868 /nfs/dbraw/zinc/21/58/68/557215868.db2.gz SHZOSXNBNFAQKK-UHFFFAOYSA-N 1 3 432.992 3.995 40 0 IHABHO COc1ccc(NC(=O)[C@@H]2C[C@H](C3CCN(Cc4cccc(OC)c4)CC3)[N@H+](C)C2)cc1 ZINC000019587702 556823934 /nfs/dbraw/zinc/82/39/34/556823934.db2.gz FUEYDAISFXSBBV-PXDATVDWSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@@H]2C[C@H](C3CCN(Cc4cccc(OC)c4)CC3)[N@@H+](C)C2)cc1 ZINC000019587702 556823937 /nfs/dbraw/zinc/82/39/37/556823937.db2.gz FUEYDAISFXSBBV-PXDATVDWSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@H]2C[C@H](C3CCN(Cc4ccccc4OC)CC3)[N@H+](C)C2)cc1 ZINC000019587713 556824159 /nfs/dbraw/zinc/82/41/59/556824159.db2.gz CGGRSJSDHFWMTR-XUZZJYLKSA-N 1 3 437.584 3.875 40 0 IHABHO COc1ccc(NC(=O)[C@H]2C[C@H](C3CCN(Cc4ccccc4OC)CC3)[N@@H+](C)C2)cc1 ZINC000019587713 556824160 /nfs/dbraw/zinc/82/41/60/556824160.db2.gz CGGRSJSDHFWMTR-XUZZJYLKSA-N 1 3 437.584 3.875 40 0 IHABHO COc1cc(CN(C)C[C@@H](O)COC2CCCCC2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585272034 557216676 /nfs/dbraw/zinc/21/66/76/557216676.db2.gz FDHKPGIUVFSCJB-HSZRJFAPSA-N 1 3 448.648 3.948 40 0 IHABHO c1cc2ccc(C[C@@H]3COCCN(Cc4ccccc4OCC[NH+]4CCCC4)C3)nc2[nH]1 ZINC000257316731 568718317 /nfs/dbraw/zinc/71/83/17/568718317.db2.gz VGSQWRDNADCGHF-NRFANRHFSA-N 1 3 434.584 3.729 40 0 IHABHO c1cc2ccc(C[C@H]3COCCN(Cc4ccccc4OCC[NH+]4CCCC4)C3)nc2[nH]1 ZINC000257316732 568718537 /nfs/dbraw/zinc/71/85/37/568718537.db2.gz VGSQWRDNADCGHF-OAQYLSRUSA-N 1 3 434.584 3.729 40 0 IHABHO