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)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)NCCCCNc2cccc[nH+]2)C1 ZINC000444177520 986355428 /nfs/dbraw/zinc/35/54/28/986355428.db2.gz WZDAVBAGEBHYBT-UHFFFAOYSA-N 2 2 419.573 3.811 20 10 HHCDLP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)NCCCCNc2cccc[nH+]2)C1 ZINC000444177520 986355438 /nfs/dbraw/zinc/35/54/38/986355438.db2.gz WZDAVBAGEBHYBT-UHFFFAOYSA-N 2 2 419.573 3.811 20 10 HHCDLP COc1ccc(N2CC[NH+](CCC[NH2+]Cc3c[nH]nc3-c3cccc(C)c3)CC2)cc1 ZINC000237274104 970252394 /nfs/dbraw/zinc/25/23/94/970252394.db2.gz HLNCJBHGAMSDBQ-UHFFFAOYSA-N 2 2 419.573 3.696 20 10 HHCDLP COc1cc(Cl)cc(C[N@H+](C)CCC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1O ZINC000761202439 1075588442 /nfs/dbraw/zinc/58/84/42/1075588442.db2.gz DZYGVVKFQZTTIM-UHFFFAOYSA-N 3 2 410.002 3.682 20 10 HHCDLP COc1cc(Cl)cc(C[N@@H+](C)CCC2CC[NH+](C3CC[NH+](C)CC3)CC2)c1O ZINC000761202439 1075588448 /nfs/dbraw/zinc/58/84/48/1075588448.db2.gz DZYGVVKFQZTTIM-UHFFFAOYSA-N 3 2 410.002 3.682 20 10 HHCDLP Oc1ccc(Br)cc1C[NH2+]C[C@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000390867058 972832308 /nfs/dbraw/zinc/83/23/08/972832308.db2.gz NQLHWFXEVCFEOB-IBGZPJMESA-N 2 2 405.336 3.535 20 10 HHCDLP Oc1ccc(Br)cc1C[NH2+]C[C@H]1C[N@@H+](Cc2ccccc2)CCCO1 ZINC000390867058 972832314 /nfs/dbraw/zinc/83/23/14/972832314.db2.gz NQLHWFXEVCFEOB-IBGZPJMESA-N 2 2 405.336 3.535 20 10 HHCDLP COc1ccc(N2CC[NH+](CCC[NH2+]Cc3c[nH]nc3-c3ccc(F)cc3)CC2)cc1 ZINC000237273545 970252440 /nfs/dbraw/zinc/25/24/40/970252440.db2.gz JGATZBSQUZWPAZ-UHFFFAOYSA-N 2 2 423.536 3.526 20 10 HHCDLP Oc1ccc(Br)cc1C[NH2+]C[C@@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000390867079 972832264 /nfs/dbraw/zinc/83/22/64/972832264.db2.gz NQLHWFXEVCFEOB-LJQANCHMSA-N 2 2 405.336 3.535 20 10 HHCDLP Oc1ccc(Br)cc1C[NH2+]C[C@@H]1C[N@@H+](Cc2ccccc2)CCCO1 ZINC000390867079 972832275 /nfs/dbraw/zinc/83/22/75/972832275.db2.gz NQLHWFXEVCFEOB-LJQANCHMSA-N 2 2 405.336 3.535 20 10 HHCDLP COc1ccc(N2CC[NH+](CCC[NH2+]Cc3ccc(SC)c(OC)c3)CC2)cc1 ZINC000237272431 970252497 /nfs/dbraw/zinc/25/24/97/970252497.db2.gz LJEWQUJCMGVNAI-UHFFFAOYSA-N 2 2 415.603 3.728 20 10 HHCDLP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)N2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)C1 ZINC000444273967 986465867 /nfs/dbraw/zinc/46/58/67/986465867.db2.gz VSMLAJAWSZYGPQ-CYFREDJKSA-N 2 2 419.573 3.714 20 10 HHCDLP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)N2CC[C@H](C)[C@@H](n3cc[nH+]c3)C2)C1 ZINC000444273967 986465873 /nfs/dbraw/zinc/46/58/73/986465873.db2.gz VSMLAJAWSZYGPQ-CYFREDJKSA-N 2 2 419.573 3.714 20 10 HHCDLP COc1cccc(C[NH2+]CCC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)c1O ZINC000237371805 970273080 /nfs/dbraw/zinc/27/30/80/970273080.db2.gz GHOAHHGFMQLAJQ-UHFFFAOYSA-N 2 2 423.479 3.722 20 10 HHCDLP CC(C)(C)n1ncc2c1nc[nH+]c2NCc1ccc(N2CC[NH+](CC3CC3)CC2)cc1 ZINC000301937906 971125434 /nfs/dbraw/zinc/12/54/34/971125434.db2.gz UDEQJKYMBMZPCY-UHFFFAOYSA-N 2 2 419.577 3.725 20 10 HHCDLP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)Nc2c[nH+]ccc2-n2cccn2)C1 ZINC000435873307 981071609 /nfs/dbraw/zinc/07/16/09/981071609.db2.gz CKENKJYJUULGFJ-UHFFFAOYSA-N 2 2 414.513 3.627 20 10 HHCDLP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)Nc2c[nH+]ccc2-n2cccn2)C1 ZINC000435873307 981071611 /nfs/dbraw/zinc/07/16/11/981071611.db2.gz CKENKJYJUULGFJ-UHFFFAOYSA-N 2 2 414.513 3.627 20 10 HHCDLP c1cc(N2CC[NH+](CC3CC3)CC2)ccc1CNc1cc(N2CCCCC2)nc[nH+]1 ZINC000301937595 971124867 /nfs/dbraw/zinc/12/48/67/971124867.db2.gz TWXJHQQPWHJEGU-UHFFFAOYSA-N 2 2 406.578 3.611 20 10 HHCDLP c1cc(N2CC[NH+](CC3CC3)CC2)ccc1CNc1cc(N2CCCCC2)[nH+]cn1 ZINC000301937595 971124870 /nfs/dbraw/zinc/12/48/70/971124870.db2.gz TWXJHQQPWHJEGU-UHFFFAOYSA-N 2 2 406.578 3.611 20 10 HHCDLP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)N2CC[C@@H](C)[C@@H](n3cc[nH+]c3)C2)C1 ZINC000444273968 986466295 /nfs/dbraw/zinc/46/62/95/986466295.db2.gz VSMLAJAWSZYGPQ-DVECYGJZSA-N 2 2 419.573 3.714 20 10 HHCDLP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)N2CC[C@@H](C)[C@@H](n3cc[nH+]c3)C2)C1 ZINC000444273968 986466299 /nfs/dbraw/zinc/46/62/99/986466299.db2.gz VSMLAJAWSZYGPQ-DVECYGJZSA-N 2 2 419.573 3.714 20 10 HHCDLP Cc1ccc(C)n1-c1ccc(C(=O)NCC2([NH+]3CCCCC3)CC[NH+](C)CC2)cc1 ZINC000303961136 972545693 /nfs/dbraw/zinc/54/56/93/972545693.db2.gz NLBQJKVZQTXFFS-UHFFFAOYSA-N 2 2 408.590 3.774 20 10 HHCDLP COc1ccc(N2CC[NH+](CCC[NH2+]Cc3cc(F)cc4cccnc43)CC2)cc1 ZINC000760659595 1072532764 /nfs/dbraw/zinc/53/27/64/1072532764.db2.gz XPZRFGSNOUYJDO-UHFFFAOYSA-N 2 2 408.521 3.684 20 10 HHCDLP c1cncc(COc2ccc(N3CC[NH+](C4CC[NH+](CC5CC5)CC4)CC3)cc2)c1 ZINC001168396429 1073445667 /nfs/dbraw/zinc/44/56/67/1073445667.db2.gz FYCSUKKUEZXNJL-UHFFFAOYSA-N 2 2 406.574 3.657 20 10 HHCDLP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)N2CC[C@H](C)[C@H](n3cc[nH+]c3)C2)C1 ZINC000444273970 986465986 /nfs/dbraw/zinc/46/59/86/986465986.db2.gz VSMLAJAWSZYGPQ-YADARESESA-N 2 2 419.573 3.714 20 10 HHCDLP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)N2CC[C@H](C)[C@H](n3cc[nH+]c3)C2)C1 ZINC000444273970 986465991 /nfs/dbraw/zinc/46/59/91/986465991.db2.gz VSMLAJAWSZYGPQ-YADARESESA-N 2 2 419.573 3.714 20 10 HHCDLP COc1ccc(N2CC[NH+](CCC[NH2+]Cc3ccccc3OC(F)F)CC2)cc1 ZINC000237272982 970252516 /nfs/dbraw/zinc/25/25/16/970252516.db2.gz JSYNNDBDMNPIAD-UHFFFAOYSA-N 2 2 405.489 3.599 20 10 HHCDLP CC(C)[N@@H+]1CCc2c(c3ccccc3n2CC(=O)N2CC[C@@H](C)[C@H](n3cc[nH+]c3)C2)C1 ZINC000444273969 986466035 /nfs/dbraw/zinc/46/60/35/986466035.db2.gz VSMLAJAWSZYGPQ-NTKDMRAZSA-N 2 2 419.573 3.714 20 10 HHCDLP CC(C)[N@H+]1CCc2c(c3ccccc3n2CC(=O)N2CC[C@@H](C)[C@H](n3cc[nH+]c3)C2)C1 ZINC000444273969 986466040 /nfs/dbraw/zinc/46/60/40/986466040.db2.gz VSMLAJAWSZYGPQ-NTKDMRAZSA-N 2 2 419.573 3.714 20 10 HHCDLP COc1ccc(N2CC[NH+](CCC[NH2+]Cc3c[nH]nc3-c3ccc(C)cc3)CC2)cc1 ZINC000029655056 965447678 /nfs/dbraw/zinc/44/76/78/965447678.db2.gz YAAUPBSRMGJSFM-UHFFFAOYSA-N 2 2 419.573 3.696 20 10 HHCDLP COc1ccc(N2CC[NH+](CCC[NH2+]Cc3ccc(OC(F)F)cc3)CC2)cc1 ZINC000237272020 970252585 /nfs/dbraw/zinc/25/25/85/970252585.db2.gz UQPVZXIKPZCIPH-UHFFFAOYSA-N 2 2 405.489 3.599 20 10 HHCDLP