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)C[N@@H+](C)CCN1CC2(CC[NH+](Cc3cccc(C#N)c3)CC2)OC1=O ZINC000072410815 205347946 /nfs/dbraw/zinc/34/79/46/205347946.db2.gz BVXMRLXASIXFQP-UHFFFAOYSA-N 2 1 384.524 2.933 50 30 GFEAMP CC[NH+](C)C[C@H]1CCN(c2nc(N3CC[C@H](C[N@H+](C)CC)C3)ccc2C#N)C1 ZINC000170606598 570865163 /nfs/dbraw/zinc/86/51/63/570865163.db2.gz DBJNYNFAKKSZLL-RTBURBONSA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@H]1CCN(c2ccc(C#N)c(N3CC[C@H](C[N@H+](C)CC)C3)n2)C1 ZINC000170606598 570865166 /nfs/dbraw/zinc/86/51/66/570865166.db2.gz DBJNYNFAKKSZLL-RTBURBONSA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@H]1CCN(c2ccc(C#N)c(N3CC[C@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000170606598 570865171 /nfs/dbraw/zinc/86/51/71/570865171.db2.gz DBJNYNFAKKSZLL-RTBURBONSA-N 2 1 384.572 2.509 50 30 GFEAMP CC(C)C[N@H+](C)CCN1CC2(CC[NH+](Cc3ccccc3C#N)CC2)OC1=O ZINC000072424617 205349402 /nfs/dbraw/zinc/34/94/02/205349402.db2.gz XGUCXDIEUCXWCO-UHFFFAOYSA-N 2 1 384.524 2.933 50 30 GFEAMP CC(C)C[N@@H+](C)CCN1CC2(CC[NH+](Cc3ccccc3C#N)CC2)OC1=O ZINC000072424617 205349406 /nfs/dbraw/zinc/34/94/06/205349406.db2.gz XGUCXDIEUCXWCO-UHFFFAOYSA-N 2 1 384.524 2.933 50 30 GFEAMP CC[NH+](CC)C[C@H](O)COc1cc(C[NH+]2CCC(C#N)CC2)ccc1OC ZINC000095511026 520738041 /nfs/dbraw/zinc/73/80/41/520738041.db2.gz MLNKJKSFTTXTGX-IBGZPJMESA-N 2 1 375.513 2.512 50 30 GFEAMP COc1cc(C[NH+]2CCC(C#N)CC2)ccc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000095509902 522366711 /nfs/dbraw/zinc/36/67/11/522366711.db2.gz BAQPAASEASCOEQ-IBGZPJMESA-N 2 1 375.513 2.511 50 30 GFEAMP COc1cc(C[NH+]2CCC(C#N)CC2)ccc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000095509902 522366719 /nfs/dbraw/zinc/36/67/19/522366719.db2.gz BAQPAASEASCOEQ-IBGZPJMESA-N 2 1 375.513 2.511 50 30 GFEAMP COc1cc(C[NH+]2CCC(C#N)CC2)ccc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000095509903 522366196 /nfs/dbraw/zinc/36/61/96/522366196.db2.gz BAQPAASEASCOEQ-LJQANCHMSA-N 2 1 375.513 2.511 50 30 GFEAMP COc1cc(C[NH+]2CCC(C#N)CC2)ccc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000095509903 522366210 /nfs/dbraw/zinc/36/62/10/522366210.db2.gz BAQPAASEASCOEQ-LJQANCHMSA-N 2 1 375.513 2.511 50 30 GFEAMP N#CCCn1cc(C[NH+]2CCN(CC[NH+]3CCCC3)CC2)c(-c2ccccc2)n1 ZINC000022788559 570327904 /nfs/dbraw/zinc/32/79/04/570327904.db2.gz CXFNRBCLYSKQQS-UHFFFAOYSA-N 2 1 392.551 2.677 50 30 GFEAMP C[N@H+](C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)C1CC[NH+](C)CC1 ZINC000012869638 221240396 /nfs/dbraw/zinc/24/03/96/221240396.db2.gz RJRSJNIBMBAAJD-NBIPDHRESA-N 2 1 376.541 2.539 50 30 GFEAMP C[N@@H+](C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@]4(CO4)[C@@H]3C[C@H]12)C1CC[NH+](C)CC1 ZINC000012869638 221240399 /nfs/dbraw/zinc/24/03/99/221240399.db2.gz RJRSJNIBMBAAJD-NBIPDHRESA-N 2 1 376.541 2.539 50 30 GFEAMP CC[NH+](C)C[C@H]1CCN(c2nc(N3CC[C@@H](C[N@H+](C)CC)C3)ccc2C#N)C1 ZINC000170606597 570865146 /nfs/dbraw/zinc/86/51/46/570865146.db2.gz DBJNYNFAKKSZLL-RBUKOAKNSA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@@H]1CCN(c2ccc(C#N)c(N3CC[C@H](C[N@H+](C)CC)C3)n2)C1 ZINC000170606597 570865149 /nfs/dbraw/zinc/86/51/49/570865149.db2.gz DBJNYNFAKKSZLL-RBUKOAKNSA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@@H]1CCN(c2ccc(C#N)c(N3CC[C@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000170606597 570865151 /nfs/dbraw/zinc/86/51/51/570865151.db2.gz DBJNYNFAKKSZLL-RBUKOAKNSA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](CC)C[C@H](O)COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC ZINC000095509002 520738066 /nfs/dbraw/zinc/73/80/66/520738066.db2.gz RHSRELKOONWDDT-IBGZPJMESA-N 2 1 375.513 2.512 50 30 GFEAMP CC[NH+](CC)C[C@@H](O)COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC ZINC000095509003 520723273 /nfs/dbraw/zinc/72/32/73/520723273.db2.gz RHSRELKOONWDDT-LJQANCHMSA-N 2 1 375.513 2.512 50 30 GFEAMP C[NH+](C)CCOc1ccccc1-c1c(C#N)c(N)nc2c1[C@H]1CC[C@@H](C2)[N@H+]1C ZINC000067909206 205268992 /nfs/dbraw/zinc/26/89/92/205268992.db2.gz LVVNSMLCOFCYLV-KBXCAEBGSA-N 2 1 377.492 2.834 50 30 GFEAMP COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC[C@@H](O)C[N@H+](C)C(C)C ZINC000095526562 571091232 /nfs/dbraw/zinc/09/12/32/571091232.db2.gz GGIGQGAZCNWDGC-IBGZPJMESA-N 2 1 375.513 2.511 50 30 GFEAMP COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC[C@@H](O)C[N@@H+](C)C(C)C ZINC000095526562 571091235 /nfs/dbraw/zinc/09/12/35/571091235.db2.gz GGIGQGAZCNWDGC-IBGZPJMESA-N 2 1 375.513 2.511 50 30 GFEAMP CC[NH+](CC)C[C@@H](O)COc1cc(C[NH+]2CCC(C#N)CC2)ccc1OC ZINC000095511027 520722803 /nfs/dbraw/zinc/72/28/03/520722803.db2.gz MLNKJKSFTTXTGX-LJQANCHMSA-N 2 1 375.513 2.512 50 30 GFEAMP COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC[C@H](O)C[N@H+](C)C(C)C ZINC000095526563 571090991 /nfs/dbraw/zinc/09/09/91/571090991.db2.gz GGIGQGAZCNWDGC-LJQANCHMSA-N 2 1 375.513 2.511 50 30 GFEAMP COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC[C@H](O)C[N@@H+](C)C(C)C ZINC000095526563 571090994 /nfs/dbraw/zinc/09/09/94/571090994.db2.gz GGIGQGAZCNWDGC-LJQANCHMSA-N 2 1 375.513 2.511 50 30 GFEAMP CC[NH+](C)C[C@@H]1CCN(c2nc(N3CC[C@H](C[N@H+](C)CC)C3)ccc2C#N)C1 ZINC000221934332 570280308 /nfs/dbraw/zinc/28/03/08/570280308.db2.gz DBJNYNFAKKSZLL-MOPGFXCFSA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@H]1CCN(c2ccc(C#N)c(N3CC[C@@H](C[N@H+](C)CC)C3)n2)C1 ZINC000221934332 570280310 /nfs/dbraw/zinc/28/03/10/570280310.db2.gz DBJNYNFAKKSZLL-MOPGFXCFSA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@H]1CCN(c2ccc(C#N)c(N3CC[C@@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000221934332 570280312 /nfs/dbraw/zinc/28/03/12/570280312.db2.gz DBJNYNFAKKSZLL-MOPGFXCFSA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@@H]1CCN(c2nc(N3CC[C@@H](C[N@H+](C)CC)C3)ccc2C#N)C1 ZINC000221934273 570280344 /nfs/dbraw/zinc/28/03/44/570280344.db2.gz DBJNYNFAKKSZLL-OALUTQOASA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@@H]1CCN(c2ccc(C#N)c(N3CC[C@@H](C[N@H+](C)CC)C3)n2)C1 ZINC000221934273 570280346 /nfs/dbraw/zinc/28/03/46/570280346.db2.gz DBJNYNFAKKSZLL-OALUTQOASA-N 2 1 384.572 2.509 50 30 GFEAMP CC[NH+](C)C[C@@H]1CCN(c2ccc(C#N)c(N3CC[C@@H](C[N@@H+](C)CC)C3)n2)C1 ZINC000221934273 570280349 /nfs/dbraw/zinc/28/03/49/570280349.db2.gz DBJNYNFAKKSZLL-OALUTQOASA-N 2 1 384.572 2.509 50 30 GFEAMP C=CCC[C@H](C[N@@H+](C)C1CC[NH+](C)CC1)Oc1cc(-n2cccn2)nc(C)n1 ZINC000067431871 222146104 /nfs/dbraw/zinc/14/61/04/222146104.db2.gz WESIFVVDLODWKS-LJQANCHMSA-N 2 1 384.528 2.710 50 30 GFEAMP C=CCC[C@H](C[N@H+](C)C1CC[NH+](C)CC1)Oc1cc(-n2cccn2)nc(C)n1 ZINC000067431871 222146107 /nfs/dbraw/zinc/14/61/07/222146107.db2.gz WESIFVVDLODWKS-LJQANCHMSA-N 2 1 384.528 2.710 50 30 GFEAMP C=CCC[C@@H](C[N@@H+](C)C1CC[NH+](C)CC1)Oc1cc(-n2cccn2)nc(C)n1 ZINC000067431868 222146070 /nfs/dbraw/zinc/14/60/70/222146070.db2.gz WESIFVVDLODWKS-IBGZPJMESA-N 2 1 384.528 2.710 50 30 GFEAMP C=CCC[C@@H](C[N@H+](C)C1CC[NH+](C)CC1)Oc1cc(-n2cccn2)nc(C)n1 ZINC000067431868 222146074 /nfs/dbraw/zinc/14/60/74/222146074.db2.gz WESIFVVDLODWKS-IBGZPJMESA-N 2 1 384.528 2.710 50 30 GFEAMP