smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c1[O-] ZINC000014883092 525935705 /nfs/dbraw/zinc/93/57/05/525935705.db2.gz SSPOUHOPDPIYGP-AREMUKBSSA-N 1 3 480.628 4.537 50 10 JJCAHO COc1cccc(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)c1[O-] ZINC000014883092 525935711 /nfs/dbraw/zinc/93/57/11/525935711.db2.gz SSPOUHOPDPIYGP-AREMUKBSSA-N 1 3 480.628 4.537 50 10 JJCAHO COCC[N@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000012151780 555924871 /nfs/dbraw/zinc/92/48/71/555924871.db2.gz QERJOGYFLHAUHU-MUUNZHRXSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@@H+](Cc1ccccn1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000012151780 555924874 /nfs/dbraw/zinc/92/48/74/555924874.db2.gz QERJOGYFLHAUHU-MUUNZHRXSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000012151779 555924909 /nfs/dbraw/zinc/92/49/09/555924909.db2.gz QERJOGYFLHAUHU-NDEPHWFRSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@@H+](Cc1ccccn1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000012151779 555924912 /nfs/dbraw/zinc/92/49/12/555924912.db2.gz QERJOGYFLHAUHU-NDEPHWFRSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000012152747 555927065 /nfs/dbraw/zinc/92/70/65/555927065.db2.gz OTASOKXBDZEIJL-MUUNZHRXSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000012152747 555927068 /nfs/dbraw/zinc/92/70/68/555927068.db2.gz OTASOKXBDZEIJL-MUUNZHRXSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2cc(OC)ccc2[O-])CC1 ZINC000014986687 523760523 /nfs/dbraw/zinc/76/05/23/523760523.db2.gz AOMDZXOTIQBJCI-GDLZYMKVSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2cc(OC)ccc2[O-])CC1 ZINC000014986687 523760531 /nfs/dbraw/zinc/76/05/31/523760531.db2.gz AOMDZXOTIQBJCI-GDLZYMKVSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cc(OC)ccc2[O-])CC1 ZINC000014986686 523761771 /nfs/dbraw/zinc/76/17/71/523761771.db2.gz AOMDZXOTIQBJCI-LJAQVGFWSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cc(OC)ccc2[O-])CC1 ZINC000014986686 523761776 /nfs/dbraw/zinc/76/17/76/523761776.db2.gz AOMDZXOTIQBJCI-LJAQVGFWSA-N 1 3 489.660 4.768 50 10 JJCAHO COc1ccc([O-])c(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000015008846 555852967 /nfs/dbraw/zinc/85/29/67/555852967.db2.gz GOOBOKJDMDTNTP-MHZLTWQESA-N 1 3 480.628 4.537 50 10 JJCAHO COc1ccc([O-])c(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000015008846 555852972 /nfs/dbraw/zinc/85/29/72/555852972.db2.gz GOOBOKJDMDTNTP-MHZLTWQESA-N 1 3 480.628 4.537 50 10 JJCAHO COc1ccc([O-])c(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000015008843 555853029 /nfs/dbraw/zinc/85/30/29/555853029.db2.gz GOOBOKJDMDTNTP-HHHXNRCGSA-N 1 3 480.628 4.537 50 10 JJCAHO COc1ccc([O-])c(C[NH+]2CCC([C@@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000015008843 555853033 /nfs/dbraw/zinc/85/30/33/555853033.db2.gz GOOBOKJDMDTNTP-HHHXNRCGSA-N 1 3 480.628 4.537 50 10 JJCAHO COc1cccc([O-])c1C[NH+]1CCC([C@@H](Cc2ccc(F)cc2)[N@H+](C)Cc2cn(C)nc2C)CC1 ZINC000014964562 526212966 /nfs/dbraw/zinc/21/29/66/526212966.db2.gz RHEVDGJJLUKICC-AREMUKBSSA-N 1 3 480.628 4.537 50 10 JJCAHO COc1cccc([O-])c1C[NH+]1CCC([C@@H](Cc2ccc(F)cc2)[N@@H+](C)Cc2cn(C)nc2C)CC1 ZINC000014964562 526212971 /nfs/dbraw/zinc/21/29/71/526212971.db2.gz RHEVDGJJLUKICC-AREMUKBSSA-N 1 3 480.628 4.537 50 10 JJCAHO COc1cccc([O-])c1C[NH+]1CCC([C@H](Cc2ccc(F)cc2)[N@H+](C)Cc2cn(C)nc2C)CC1 ZINC000014964565 526213141 /nfs/dbraw/zinc/21/31/41/526213141.db2.gz RHEVDGJJLUKICC-SANMLTNESA-N 1 3 480.628 4.537 50 10 JJCAHO COc1cccc([O-])c1C[NH+]1CCC([C@H](Cc2ccc(F)cc2)[N@@H+](C)Cc2cn(C)nc2C)CC1 ZINC000014964565 526213144 /nfs/dbraw/zinc/21/31/44/526213144.db2.gz RHEVDGJJLUKICC-SANMLTNESA-N 1 3 480.628 4.537 50 10 JJCAHO COc1ccc([O-])c(C[NH+]2CCC([C@@H](Cc3ccc(F)cc3)[N@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000012325780 524737659 /nfs/dbraw/zinc/73/76/59/524737659.db2.gz HAWWMSFRGKBLIN-HHHXNRCGSA-N 1 3 480.628 4.537 50 10 JJCAHO COc1ccc([O-])c(C[NH+]2CCC([C@@H](Cc3ccc(F)cc3)[N@@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000012325780 524737669 /nfs/dbraw/zinc/73/76/69/524737669.db2.gz HAWWMSFRGKBLIN-HHHXNRCGSA-N 1 3 480.628 4.537 50 10 JJCAHO COc1ccc([O-])c(C[NH+]2CCC([C@H](Cc3ccc(F)cc3)[N@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000012325785 524738192 /nfs/dbraw/zinc/73/81/92/524738192.db2.gz HAWWMSFRGKBLIN-MHZLTWQESA-N 1 3 480.628 4.537 50 10 JJCAHO COc1ccc([O-])c(C[NH+]2CCC([C@H](Cc3ccc(F)cc3)[N@@H+](C)Cc3cn(C)nc3C)CC2)c1 ZINC000012325785 524738202 /nfs/dbraw/zinc/73/82/02/524738202.db2.gz HAWWMSFRGKBLIN-MHZLTWQESA-N 1 3 480.628 4.537 50 10 JJCAHO COCC[N@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000014992500 523760879 /nfs/dbraw/zinc/76/08/79/523760879.db2.gz NSGXFDYTFPGVPR-MUUNZHRXSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@@H+](Cc1cccnc1)[C@H](Cc1ccccc1)C1CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000014992500 523760883 /nfs/dbraw/zinc/76/08/83/523760883.db2.gz NSGXFDYTFPGVPR-MUUNZHRXSA-N 1 3 489.660 4.768 50 10 JJCAHO COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@H+](C)Cc3cn(C)nc3C)CC2)c1[O-] ZINC000014883094 525934948 /nfs/dbraw/zinc/93/49/48/525934948.db2.gz SSPOUHOPDPIYGP-SANMLTNESA-N 1 3 480.628 4.537 50 10 JJCAHO COc1cccc(C[NH+]2CCC([C@H](Cc3ccccc3F)[N@@H+](C)Cc3cn(C)nc3C)CC2)c1[O-] ZINC000014883094 525934957 /nfs/dbraw/zinc/93/49/57/525934957.db2.gz SSPOUHOPDPIYGP-SANMLTNESA-N 1 3 480.628 4.537 50 10 JJCAHO COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000014992499 523760952 /nfs/dbraw/zinc/76/09/52/523760952.db2.gz NSGXFDYTFPGVPR-NDEPHWFRSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2c([O-])cccc2OC)CC1 ZINC000014992499 523760956 /nfs/dbraw/zinc/76/09/56/523760956.db2.gz NSGXFDYTFPGVPR-NDEPHWFRSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000012152746 555926980 /nfs/dbraw/zinc/92/69/80/555926980.db2.gz OTASOKXBDZEIJL-NDEPHWFRSA-N 1 3 489.660 4.768 50 10 JJCAHO COCC[N@@H+](Cc1cccnc1)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000012152746 555926983 /nfs/dbraw/zinc/92/69/83/555926983.db2.gz OTASOKXBDZEIJL-NDEPHWFRSA-N 1 3 489.660 4.768 50 10 JJCAHO C[NH+](C)CCCNc1cc(N2CCN(C3CCCCC3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000008603430 562945899 /nfs/dbraw/zinc/94/58/99/562945899.db2.gz AENKLECMPIDNQO-UHFFFAOYSA-N 1 3 487.648 4.858 50 10 JJCAHO