smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[nH+]cn(CCNC(=O)C[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c1C ZINC000218049523 527462142 /nfs/dbraw/zinc/46/21/42/527462142.db2.gz XXCMJZGARBVEFS-LJQANCHMSA-N 2 2 356.470 1.907 50 70 FDIALP Cc1[nH+]cn(CCNC(=O)C[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c1C ZINC000218049523 527462146 /nfs/dbraw/zinc/46/21/46/527462146.db2.gz XXCMJZGARBVEFS-LJQANCHMSA-N 2 2 356.470 1.907 50 70 FDIALP C[N@H+](CC(=O)N1CCC([NH+]2CCC[C@@H](O)C2)CC1)Cc1ccccc1F ZINC000216756401 568137947 /nfs/dbraw/zinc/13/79/47/568137947.db2.gz ZGYUDOFUWWSVOM-GOSISDBHSA-N 2 2 363.477 1.705 50 70 FDIALP C[N@@H+](CC(=O)N1CCC([NH+]2CCC[C@@H](O)C2)CC1)Cc1ccccc1F ZINC000216756401 568137948 /nfs/dbraw/zinc/13/79/48/568137948.db2.gz ZGYUDOFUWWSVOM-GOSISDBHSA-N 2 2 363.477 1.705 50 70 FDIALP C[NH+](CC(=O)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1)Cc1ccccc1F ZINC000216756401 568137949 /nfs/dbraw/zinc/13/79/49/568137949.db2.gz ZGYUDOFUWWSVOM-GOSISDBHSA-N 2 2 363.477 1.705 50 70 FDIALP C[NH+](CC(=O)N1CCC([N@H+]2CCC[C@@H](O)C2)CC1)Cc1ccccc1F ZINC000216756401 568137950 /nfs/dbraw/zinc/13/79/50/568137950.db2.gz ZGYUDOFUWWSVOM-GOSISDBHSA-N 2 2 363.477 1.705 50 70 FDIALP C[N@H+](CC(=O)N1CCCO[C@H](C[NH+]2CCCCC2)C1)Cc1ccncc1 ZINC000217337693 522434283 /nfs/dbraw/zinc/43/42/83/522434283.db2.gz VCRIXNDEUOWDSA-LJQANCHMSA-N 2 2 360.502 1.617 50 70 FDIALP C[N@@H+](CC(=O)N1CCCO[C@H](C[NH+]2CCCCC2)C1)Cc1ccncc1 ZINC000217337693 522434292 /nfs/dbraw/zinc/43/42/92/522434292.db2.gz VCRIXNDEUOWDSA-LJQANCHMSA-N 2 2 360.502 1.617 50 70 FDIALP CN1CC[NH+]([C@H]2CCN(C(=O)CCC[NH+]3Cc4ccccc4C3)C2)CC1 ZINC000217188985 523921118 /nfs/dbraw/zinc/92/11/18/523921118.db2.gz BFSZVOGZHOVOPM-FQEVSTJZSA-N 2 2 356.514 1.631 50 70 FDIALP C[C@@H](c1cccc(C[NH+]2CCN(CC[NH+]3CCOCC3)CC2)c1)[NH+](C)C ZINC000217605122 526067579 /nfs/dbraw/zinc/06/75/79/526067579.db2.gz LGGPSWXEYBHUHC-IBGZPJMESA-N 3 2 360.546 1.759 50 70 FDIALP C[C@@H](c1cccc(CN2CC[NH+](CCN3CCOCC3)CC2)c1)[NH+](C)C ZINC000217605122 526067595 /nfs/dbraw/zinc/06/75/95/526067595.db2.gz LGGPSWXEYBHUHC-IBGZPJMESA-N 2 2 360.546 1.759 50 70 FDIALP COc1cccc(N2CCN(c3cc(C4CC([NH3+])C4)[nH+]c(N)n3)CC2)c1 ZINC000218461220 537125129 /nfs/dbraw/zinc/12/51/29/537125129.db2.gz CTFQXTXUTYUFPJ-UHFFFAOYSA-N 2 2 354.458 1.599 50 70 FDIALP C[NH+]1CCC([N@@H+]2CCC[C@H]2C(=O)N2CCC(Cn3cc[nH+]c3)CC2)CC1 ZINC000218217829 523769371 /nfs/dbraw/zinc/76/93/71/523769371.db2.gz HRMDKIAKVLDZKT-IBGZPJMESA-N 3 2 359.518 1.680 50 70 FDIALP C[NH+]1CCC([N@H+]2CCC[C@H]2C(=O)N2CCC(Cn3cc[nH+]c3)CC2)CC1 ZINC000218217829 523769375 /nfs/dbraw/zinc/76/93/75/523769375.db2.gz HRMDKIAKVLDZKT-IBGZPJMESA-N 3 2 359.518 1.680 50 70 FDIALP CCCn1ncc(C[N@@H+]2CCCn3nc([C@H](O)C[NH+](C)C)cc3C2)c1C ZINC000218589784 521672432 /nfs/dbraw/zinc/67/24/32/521672432.db2.gz BEODSAFSDHDRBS-LJQANCHMSA-N 2 2 360.506 1.799 50 70 FDIALP CCCn1ncc(C[N@H+]2CCCn3nc([C@H](O)C[NH+](C)C)cc3C2)c1C ZINC000218589784 521672434 /nfs/dbraw/zinc/67/24/34/521672434.db2.gz BEODSAFSDHDRBS-LJQANCHMSA-N 2 2 360.506 1.799 50 70 FDIALP OC[C@H](O)c1cc2n(n1)CCC[N@@H+](C1CC[NH+](Cc3ccco3)CC1)C2 ZINC000217201687 527612404 /nfs/dbraw/zinc/61/24/04/527612404.db2.gz RNJKUFDIHCFFMJ-IBGZPJMESA-N 2 2 360.458 1.372 50 70 FDIALP OC[C@H](O)c1cc2n(n1)CCC[N@H+](C1CC[NH+](Cc3ccco3)CC1)C2 ZINC000217201687 527612411 /nfs/dbraw/zinc/61/24/11/527612411.db2.gz RNJKUFDIHCFFMJ-IBGZPJMESA-N 2 2 360.458 1.372 50 70 FDIALP Cc1cc(C)cc(N2CCN(c3cc(C4CC([NH3+])C4)[nH+]c(N)n3)CC2=O)c1 ZINC000218139859 132272859 /nfs/dbraw/zinc/27/28/59/132272859.db2.gz MTNIXKYDPFWLCX-UHFFFAOYSA-N 2 2 366.469 1.734 50 70 FDIALP C[N@H+](CC(=O)N1CCCO[C@@H](C[NH+]2CCCCC2)C1)Cc1ccncc1 ZINC000217337612 522434479 /nfs/dbraw/zinc/43/44/79/522434479.db2.gz VCRIXNDEUOWDSA-IBGZPJMESA-N 2 2 360.502 1.617 50 70 FDIALP C[N@@H+](CC(=O)N1CCCO[C@@H](C[NH+]2CCCCC2)C1)Cc1ccncc1 ZINC000217337612 522434486 /nfs/dbraw/zinc/43/44/86/522434486.db2.gz VCRIXNDEUOWDSA-IBGZPJMESA-N 2 2 360.502 1.617 50 70 FDIALP CCCn1ncc(C[N@@H+]2CCCn3nc([C@@H](O)C[NH+](C)C)cc3C2)c1C ZINC000218589704 521671772 /nfs/dbraw/zinc/67/17/72/521671772.db2.gz BEODSAFSDHDRBS-IBGZPJMESA-N 2 2 360.506 1.799 50 70 FDIALP CCCn1ncc(C[N@H+]2CCCn3nc([C@@H](O)C[NH+](C)C)cc3C2)c1C ZINC000218589704 521671774 /nfs/dbraw/zinc/67/17/74/521671774.db2.gz BEODSAFSDHDRBS-IBGZPJMESA-N 2 2 360.506 1.799 50 70 FDIALP OCC1(C[NH+]2CCCC2)CCN(c2ccc(C[NH+]3CCOCC3)cn2)CC1 ZINC000218513040 527522999 /nfs/dbraw/zinc/52/29/99/527522999.db2.gz GKSGGORUGLILKR-UHFFFAOYSA-N 2 2 374.529 1.589 50 70 FDIALP C[N@H+](CC(=O)NCCc1nccc(-c2ccccc2)n1)C1CC[NH+](C)CC1 ZINC000218705530 206373392 /nfs/dbraw/zinc/37/33/92/206373392.db2.gz JYTJABJFIYKNJA-UHFFFAOYSA-N 2 2 367.497 1.828 50 70 FDIALP C[N@@H+](CC(=O)NCCc1nccc(-c2ccccc2)n1)C1CC[NH+](C)CC1 ZINC000218705530 206373397 /nfs/dbraw/zinc/37/33/97/206373397.db2.gz JYTJABJFIYKNJA-UHFFFAOYSA-N 2 2 367.497 1.828 50 70 FDIALP CCOc1ccccc1N1CCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000218400828 521518820 /nfs/dbraw/zinc/51/88/20/521518820.db2.gz ZOAYVXKGPNYGNX-UHFFFAOYSA-N 2 2 368.485 1.989 50 70 FDIALP C[C@H](c1cccc(C[NH+]2CCN(CC[NH+]3CCOCC3)CC2)c1)[NH+](C)C ZINC000217605194 526075657 /nfs/dbraw/zinc/07/56/57/526075657.db2.gz LGGPSWXEYBHUHC-LJQANCHMSA-N 3 2 360.546 1.759 50 70 FDIALP C[C@H](c1cccc(CN2CC[NH+](CCN3CCOCC3)CC2)c1)[NH+](C)C ZINC000217605194 526075669 /nfs/dbraw/zinc/07/56/69/526075669.db2.gz LGGPSWXEYBHUHC-LJQANCHMSA-N 2 2 360.546 1.759 50 70 FDIALP Cc1c[nH+]ccc1N1CCCN(c2cc(C3CC([NH3+])C3)[nH+]c(N)n2)CC1 ZINC000218419022 537463953 /nfs/dbraw/zinc/46/39/53/537463953.db2.gz BGSWDZZFEHHHQO-UHFFFAOYSA-N 3 2 353.474 1.684 50 70 FDIALP CN1CC[NH+]([C@@H]2CCN(C(=O)CCC[NH+]3Cc4ccccc4C3)C2)CC1 ZINC000217188978 523918516 /nfs/dbraw/zinc/91/85/16/523918516.db2.gz BFSZVOGZHOVOPM-HXUWFJFHSA-N 2 2 356.514 1.631 50 70 FDIALP Cc1ccc(C2(O)CC[NH+](Cc3nnc([C@H]4C[C@@H]([NH3+])C4)n3C)CC2)nc1 ZINC000218050378 537459242 /nfs/dbraw/zinc/45/92/42/537459242.db2.gz CVMASYRLZQSOGE-SHTZXODSSA-N 2 2 356.474 1.207 50 70 FDIALP OC[C@@H](O)c1cc2n(n1)CCC[N@@H+](C1CC[NH+](Cc3ccco3)CC1)C2 ZINC000217201682 527585713 /nfs/dbraw/zinc/58/57/13/527585713.db2.gz RNJKUFDIHCFFMJ-LJQANCHMSA-N 2 2 360.458 1.372 50 70 FDIALP OC[C@@H](O)c1cc2n(n1)CCC[N@H+](C1CC[NH+](Cc3ccco3)CC1)C2 ZINC000217201682 527585719 /nfs/dbraw/zinc/58/57/19/527585719.db2.gz RNJKUFDIHCFFMJ-LJQANCHMSA-N 2 2 360.458 1.372 50 70 FDIALP Cc1[nH+]cn(CCNC(=O)C[C@H]2C[N@H+](Cc3ccccc3)CCO2)c1C ZINC000218049599 527462028 /nfs/dbraw/zinc/46/20/28/527462028.db2.gz XXCMJZGARBVEFS-IBGZPJMESA-N 2 2 356.470 1.907 50 70 FDIALP Cc1[nH+]cn(CCNC(=O)C[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c1C ZINC000218049599 527462038 /nfs/dbraw/zinc/46/20/38/527462038.db2.gz XXCMJZGARBVEFS-IBGZPJMESA-N 2 2 356.470 1.907 50 70 FDIALP C[NH+]1CCN(Cc2oc(C[N@@H+]3CCc4ccccc4C3)cc(=O)c2O)CC1 ZINC000218383120 537464173 /nfs/dbraw/zinc/46/41/73/537464173.db2.gz BTOXYVFRRYNCCC-UHFFFAOYSA-N 2 2 369.465 1.651 50 70 FDIALP C[NH+]1CCN(Cc2oc(C[N@H+]3CCc4ccccc4C3)cc(=O)c2O)CC1 ZINC000218383120 537464181 /nfs/dbraw/zinc/46/41/81/537464181.db2.gz BTOXYVFRRYNCCC-UHFFFAOYSA-N 2 2 369.465 1.651 50 70 FDIALP COc1cccc(C[NH+]2CCN(c3cc(C4CC([NH3+])C4)[nH+]c(N)n3)CC2)c1 ZINC000218384463 525946500 /nfs/dbraw/zinc/94/65/00/525946500.db2.gz OHAKMTLKLIJQSL-UHFFFAOYSA-N 3 2 368.485 1.594 50 70 FDIALP CC[N@@H+]1CCCN(C(=O)c2ccc3c(c2)[nH+]c(NCCOC)n3C)CC1 ZINC000218761983 537467684 /nfs/dbraw/zinc/46/76/84/537467684.db2.gz OLIFLOYNAJMIEI-UHFFFAOYSA-N 2 2 359.474 1.799 50 70 FDIALP CC[N@H+]1CCCN(C(=O)c2ccc3c(c2)[nH+]c(NCCOC)n3C)CC1 ZINC000218761983 537467692 /nfs/dbraw/zinc/46/76/92/537467692.db2.gz OLIFLOYNAJMIEI-UHFFFAOYSA-N 2 2 359.474 1.799 50 70 FDIALP CN1CC[NH+](CCOc2ccccc2C[N@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)CC1 ZINC000217216308 523905883 /nfs/dbraw/zinc/90/58/83/523905883.db2.gz NGUSKQKHBOCQJD-KXTWHKPSSA-N 2 2 359.514 1.516 50 70 FDIALP CN1CC[NH+](CCOc2ccccc2C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)CC1 ZINC000217216308 523905888 /nfs/dbraw/zinc/90/58/88/523905888.db2.gz NGUSKQKHBOCQJD-KXTWHKPSSA-N 2 2 359.514 1.516 50 70 FDIALP