smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(NCC[NH3+])c2cccc(Sc3ccccc3)c2[nH+]1 ZINC000222692432 563727251 /nfs/dbraw/zinc/72/72/51/563727251.db2.gz VBEBMWBICGVNSL-UHFFFAOYSA-N 2 0 309.438 4.065 40 0 DIABRP Cc1ccccc1C[NH+](Cc1ccccc1C)C[C@H]1CCC[NH2+]C1 ZINC000072204002 191076320 /nfs/dbraw/zinc/07/63/20/191076320.db2.gz ZAUGVVOWBOGFRT-FQEVSTJZSA-N 2 0 322.496 4.305 40 0 DIABRP C[NH+](C)CCC[NH+]1C[C@@H]2[C@@H](C1)[C@H]1CCCCC1=C1CCCC[C@@H]12 ZINC000004946262 181177658 /nfs/dbraw/zinc/17/76/58/181177658.db2.gz BTJLGJXSCRPCIT-TUFLPTIASA-N 2 0 316.533 4.177 40 0 DIABRP C[C@]12C[C@H](CC(C)(C)C1)[N@H+](C[C@@H]1CCC[NH+]3CCCC[C@H]13)C2 ZINC000001280572 563280697 /nfs/dbraw/zinc/28/06/97/563280697.db2.gz BMRXTFOKVYWSJF-GNBUJSLZSA-N 2 0 304.522 4.152 40 0 DIABRP c1ccc2c(c1)ccc[n+]2CCCC[n+]1cccc2ccccc21 ZINC000001668738 563290088 /nfs/dbraw/zinc/29/00/88/563290088.db2.gz UDTFBDQGKZRSEC-UHFFFAOYSA-N 2 0 314.432 4.048 40 0 DIABRP C[NH+](C)CCCNc1c2cc(Cl)ccc2[nH+]c2c1CCCC2 ZINC000001677542 563290598 /nfs/dbraw/zinc/29/05/98/563290598.db2.gz SGFKZQRIWFBYKO-UHFFFAOYSA-N 2 0 317.864 4.131 40 0 in-vitro DIABRP C(CCCCC[NH+]1CCCCC1)CCCCC[NH+]1CCOCC1 ZINC000004428721 181108872 /nfs/dbraw/zinc/10/88/72/181108872.db2.gz GXFVROAFTQHKOO-UHFFFAOYSA-N 2 0 324.553 4.315 40 0 DIABRP CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2ccc(OC)cc12 ZINC000003148964 563942462 /nfs/dbraw/zinc/94/24/62/563942462.db2.gz FUPRESGGKITVQE-HNNXBMFYSA-N 2 0 315.461 4.166 40 0 DIABRP Clc1ccc2c(c1)nccc2NCC[NH2+]C1CCCCC1 ZINC000001683221 563291351 /nfs/dbraw/zinc/29/13/51/563291351.db2.gz IUBMTYVIPGXROV-UHFFFAOYSA-N 2 0 303.837 4.222 40 0 in-vitro DIABRP C[NH+](C)CCC[N@@H+]1C[C@H]2[C@@H](C1)[C@H]1CCCCC1=C1CCCC[C@@H]12 ZINC000001680252 563290911 /nfs/dbraw/zinc/29/09/11/563290911.db2.gz BTJLGJXSCRPCIT-XSDIEEQYSA-N 2 0 316.533 4.177 40 0 DIABRP CC(C)[NH2+]CSCc1ccccc1CSC[NH2+]C(C)C ZINC000068604825 563495515 /nfs/dbraw/zinc/49/55/15/563495515.db2.gz VGSMNJBRROMVHK-UHFFFAOYSA-N 2 0 312.548 4.064 40 0 DIABRP Cc1ccc(C[N@@H+]2CCCC3(CC[NH+](CC4CC4)CC3)C2)cc1 ZINC000096047382 563532823 /nfs/dbraw/zinc/53/28/23/563532823.db2.gz ARNWSIBRTNVCRI-UHFFFAOYSA-N 2 0 312.501 4.083 40 0 DIABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2ccc(OC)cc12 ZINC000003148963 563942393 /nfs/dbraw/zinc/94/23/93/563942393.db2.gz FUPRESGGKITVQE-OAHLLOKOSA-N 2 0 315.461 4.166 40 0 DIABRP C[N@@H+]1CCC[C@H](C[NH+](Cc2ccccc2)Cc2ccccc2)C1 ZINC000408731709 257227503 /nfs/dbraw/zinc/22/75/03/257227503.db2.gz PHXWXURONCXHFY-NRFANRHFSA-N 2 0 308.469 4.031 40 0 DIABRP Clc1ccc(C[NH2+]CCC[NH2+]Cc2ccc(Cl)cc2)cc1 ZINC000001691141 563291961 /nfs/dbraw/zinc/29/19/61/563291961.db2.gz VYFQGLQFOKTBIT-UHFFFAOYSA-N 2 0 323.267 4.263 40 0 DIABRP Cc1cc(NCCC[NH3+])c2cc(Oc3ccccc3)ccc2[nH+]1 ZINC000222690898 563727181 /nfs/dbraw/zinc/72/71/81/563727181.db2.gz SZOXTVAKXNUUCT-UHFFFAOYSA-N 2 0 307.397 4.096 40 0 DIABRP C[NH+](C)CCC[N@@H+]1C[C@H]2[C@@H](C1)[C@H]1CCCCC1=C1CCCC[C@H]12 ZINC000004946260 181177397 /nfs/dbraw/zinc/17/73/97/181177397.db2.gz BTJLGJXSCRPCIT-FXELSEDVSA-N 2 0 316.533 4.177 40 0 DIABRP CC(C)[NH+]1CCC([N@H+](C)CC2(c3ccc(Cl)cc3)CC2)CC1 ZINC000019447834 182123691 /nfs/dbraw/zinc/12/36/91/182123691.db2.gz CKHLHPSSUJZHOW-UHFFFAOYSA-N 2 0 320.908 4.176 40 0 DIABRP Cc1[nH+]cc2cc(C)nc([C@H]3CCCCN3Cc3ccccc3)n21 ZINC000257205505 563789955 /nfs/dbraw/zinc/78/99/55/563789955.db2.gz AZJSBSKVLWNDTI-LJQANCHMSA-N 2 0 320.440 4.073 40 0 DIABRP C[N@@H+]1CCC[C@@H](C[NH+](Cc2ccccc2)Cc2ccccc2)C1 ZINC000408731713 257227445 /nfs/dbraw/zinc/22/74/45/257227445.db2.gz PHXWXURONCXHFY-OAQYLSRUSA-N 2 0 308.469 4.031 40 0 DIABRP CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(F)ccc12 ZINC000001591909 563287091 /nfs/dbraw/zinc/28/70/91/563287091.db2.gz OTKWDNCXANVGKB-AWEZNQCLSA-N 2 0 303.425 4.296 40 0 DIABRP Cc1ccc(C[NH+]2CCC3(CC2)CC[NH+](CC2CC2)CC3)cc1 ZINC000096047266 563532602 /nfs/dbraw/zinc/53/26/02/563532602.db2.gz KLJMAYCYYRECSE-UHFFFAOYSA-N 2 0 312.501 4.083 40 0 DIABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(F)ccc12 ZINC000001693069 563291855 /nfs/dbraw/zinc/29/18/55/563291855.db2.gz OTKWDNCXANVGKB-CQSZACIVSA-N 2 0 303.425 4.296 40 0 DIABRP CC[NH+](CC)CCC[C@@H](C)Nc1cc[nH+]c2cc(OC)ccc12 ZINC000002044530 563924845 /nfs/dbraw/zinc/92/48/45/563924845.db2.gz UPZNYIXLPMJBBS-OAHLLOKOSA-N 2 0 315.461 4.166 40 0 DIABRP CCCC[NH+](CCCC)CC(O)C[NH+](CCCC)CCCC ZINC000004416098 181108125 /nfs/dbraw/zinc/10/81/25/181108125.db2.gz LJWZTCGLNIQHNW-UHFFFAOYSA-N 2 0 314.558 4.152 40 0 DIABRP C[NH+](C)CCC[N@H+]1C[C@@H]2[C@@H](C1)[C@@H]1CCCCC1=C1CCCC[C@@H]12 ZINC000004946261 181177805 /nfs/dbraw/zinc/17/78/05/181177805.db2.gz BTJLGJXSCRPCIT-WOZUAGRISA-N 2 0 316.533 4.177 40 0 DIABRP Cc1ccc(C[NH+](Cc2ccc(C)cc2)CC2CC[NH2+]CC2)cc1 ZINC000079438594 185171511 /nfs/dbraw/zinc/17/15/11/185171511.db2.gz OVLBIRLSVRSEKQ-UHFFFAOYSA-N 2 0 322.496 4.305 40 0 DIABRP Cc1ccccc1C[NH+](Cc1ccccc1C)CC1CC[NH2+]CC1 ZINC000072203917 191075790 /nfs/dbraw/zinc/07/57/90/191075790.db2.gz RVXDPORXDAZFBW-UHFFFAOYSA-N 2 0 322.496 4.305 40 0 DIABRP CC[N@H+](CCCCCC[NH+](C)C)Cc1cc2ccccc2o1 ZINC000005008224 181189749 /nfs/dbraw/zinc/18/97/49/181189749.db2.gz NAYXYINLGMBKBV-UHFFFAOYSA-N 2 0 302.462 4.377 40 0 DIABRP C[NH2+]CCCNc1cc(C)[nH+]c2ccc(Oc3ccccc3)cc12 ZINC000222690983 563727385 /nfs/dbraw/zinc/72/73/85/563727385.db2.gz UTCXQNIVMHZZFH-UHFFFAOYSA-N 2 0 321.424 4.357 40 0 DIABRP C[NH2+]CCCNc1cc[nH+]c2ccc(Oc3ccccc3)cc12 ZINC000222681904 563727450 /nfs/dbraw/zinc/72/74/50/563727450.db2.gz YSUHERJDFJPYPJ-UHFFFAOYSA-N 2 0 307.397 4.049 40 0 DIABRP CC[NH+](CC)CCC[C@H](C)Nc1cc[nH+]c2cc(OC)ccc12 ZINC000001687505 563924801 /nfs/dbraw/zinc/92/48/01/563924801.db2.gz UPZNYIXLPMJBBS-HNNXBMFYSA-N 2 0 315.461 4.166 40 0 DIABRP Cc1cc(NCCC[NH3+])c2cccc(Sc3ccccc3)c2[nH+]1 ZINC000222692505 563727319 /nfs/dbraw/zinc/72/73/19/563727319.db2.gz FGSBFLAEDIICSC-UHFFFAOYSA-N 2 0 323.465 4.455 40 0 DIABRP Cc1[nH+]cc2cc(C)nc([C@@H]3CCCCN3Cc3ccccc3)n21 ZINC000257205504 563789653 /nfs/dbraw/zinc/78/96/53/563789653.db2.gz AZJSBSKVLWNDTI-IBGZPJMESA-N 2 0 320.440 4.073 40 0 DIABRP C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](C[C@@H]1CCC[NH+]3CCCC[C@H]13)C2 ZINC000005425245 181242534 /nfs/dbraw/zinc/24/25/34/181242534.db2.gz BMRXTFOKVYWSJF-JRBPQWBISA-N 2 0 304.522 4.152 40 0 DIABRP Cc1ccccc1C[NH+](Cc1ccccc1C)C[C@@H]1CCC[NH2+]C1 ZINC000072204001 191075524 /nfs/dbraw/zinc/07/55/24/191075524.db2.gz ZAUGVVOWBOGFRT-HXUWFJFHSA-N 2 0 322.496 4.305 40 0 DIABRP CC[NH2+]C1CCC(Nc2ccnc3cc(Cl)ccc32)CC1 ZINC000001687513 563291204 /nfs/dbraw/zinc/29/12/04/563291204.db2.gz UINKMXMWKAYXAZ-UHFFFAOYSA-N 2 0 303.837 4.221 40 0 DIABRP CC[NH+](CC)CCC[C@H](C)Nc1ccnc2c(OC)cccc12 ZINC000001687506 563291463 /nfs/dbraw/zinc/29/14/63/563291463.db2.gz OEXGNZQIKVUSNR-HNNXBMFYSA-N 2 0 315.461 4.166 40 0 DIABRP