smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[C@@H]([NH2+]C(C)C)C3)CC2)cc1 ZINC000732456514 1075749095 /nfs/dbraw/zinc/74/90/95/1075749095.db2.gz XEPMQOJSHQXRFF-LJQANCHMSA-N 2 1 403.571 1.989 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=S)NCC(C)(C)C[NH+](C)C)CC2)cc1 ZINC000727086074 1076041329 /nfs/dbraw/zinc/04/13/29/1076041329.db2.gz WCDKRNKXWUSBKL-UHFFFAOYSA-N 2 1 407.628 1.869 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CC[C@@H]([NH+]4CCCC4)C3)CC2)cc1 ZINC000727226577 1076084747 /nfs/dbraw/zinc/08/47/47/1076084747.db2.gz MPKHWXLUYSCRON-HXUWFJFHSA-N 2 1 401.555 1.697 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[N@@H+](C(C)C)CC3)CC2)cc1 ZINC000727941131 1076292003 /nfs/dbraw/zinc/29/20/03/1076292003.db2.gz LFNTVYXOAQUORL-UHFFFAOYSA-N 2 1 403.571 1.943 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[N@H+](C(C)C)CC3)CC2)cc1 ZINC000727941131 1076292007 /nfs/dbraw/zinc/29/20/07/1076292007.db2.gz LFNTVYXOAQUORL-UHFFFAOYSA-N 2 1 403.571 1.943 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N(C)[C@H]3CC[N@@H+](C4CC4)C3)CC2)cc1 ZINC000732456579 1075748769 /nfs/dbraw/zinc/74/87/69/1075748769.db2.gz YCCAURIONGSPDY-FQEVSTJZSA-N 2 1 401.555 1.695 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N(C)[C@H]3CC[N@H+](C4CC4)C3)CC2)cc1 ZINC000732456579 1075748772 /nfs/dbraw/zinc/74/87/72/1075748772.db2.gz YCCAURIONGSPDY-FQEVSTJZSA-N 2 1 401.555 1.695 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CCC[C@H]([NH2+]C(C)C)C3)CC2)cc1 ZINC000732456512 1075749060 /nfs/dbraw/zinc/74/90/60/1075749060.db2.gz XEPMQOJSHQXRFF-IBGZPJMESA-N 2 1 403.571 1.989 20 10 HDCDMP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@@H]3CCC[N@H+]3CCOC)cc2F)CC1 ZINC000732464014 1075751605 /nfs/dbraw/zinc/75/16/05/1075751605.db2.gz YKOCXXQRWVDDKM-IBGZPJMESA-N 2 1 421.561 1.878 20 10 HDCDMP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@@H]3C[N@H+]4CCC[C@H]4CO3)cc2F)CC1 ZINC000730126940 1076458403 /nfs/dbraw/zinc/45/84/03/1076458403.db2.gz VXMHDNYTMXDPIH-RBUKOAKNSA-N 2 1 419.545 1.630 20 10 HDCDMP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@H]3C[N@H+]4CCC[C@H]4CO3)cc2F)CC1 ZINC000730126939 1076458354 /nfs/dbraw/zinc/45/83/54/1076458354.db2.gz VXMHDNYTMXDPIH-OALUTQOASA-N 2 1 419.545 1.630 20 10 HDCDMP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@H]3C[N@H+]4CCC[C@@H]4CO3)cc2F)CC1 ZINC000730126938 1076458501 /nfs/dbraw/zinc/45/85/01/1076458501.db2.gz VXMHDNYTMXDPIH-MOPGFXCFSA-N 2 1 419.545 1.630 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CCC([NH2+]C(C)C)CC3)CC2)cc1 ZINC000732454799 1075742883 /nfs/dbraw/zinc/74/28/83/1075742883.db2.gz CQPNOUQNUWZXIQ-UHFFFAOYSA-N 2 1 403.571 1.989 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N3CC[C@H]([NH+]4CCCC4)C3)CC2)cc1 ZINC000727226576 1076084634 /nfs/dbraw/zinc/08/46/34/1076084634.db2.gz MPKHWXLUYSCRON-FQEVSTJZSA-N 2 1 401.555 1.697 20 10 HDCDMP CC[N@@H+]1CCCC[C@H]1CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000732242977 1075677985 /nfs/dbraw/zinc/67/79/85/1075677985.db2.gz IZUZNCJZSDZCPK-FQEVSTJZSA-N 2 1 403.571 1.991 20 10 HDCDMP CC[N@H+]1CCCC[C@H]1CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000732242977 1075677986 /nfs/dbraw/zinc/67/79/86/1075677986.db2.gz IZUZNCJZSDZCPK-FQEVSTJZSA-N 2 1 403.571 1.991 20 10 HDCDMP COCC[N@@H+]1CCC[C@@H]1CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000732455441 1075748434 /nfs/dbraw/zinc/74/84/34/1075748434.db2.gz LSSMDLZQSMDSCG-HXUWFJFHSA-N 2 1 419.570 1.227 20 10 HDCDMP COCC[N@H+]1CCC[C@@H]1CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000732455441 1075748439 /nfs/dbraw/zinc/74/84/39/1075748439.db2.gz LSSMDLZQSMDSCG-HXUWFJFHSA-N 2 1 419.570 1.227 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)NCC3([NH+](C)C)CCOCC3)CC2)cc1 ZINC000733848022 1076218361 /nfs/dbraw/zinc/21/83/61/1076218361.db2.gz KFTSGSPVWCPDPN-UHFFFAOYSA-N 2 1 419.570 1.227 20 10 HDCDMP COc1ccc(N2CC[NH+](CCCNC(=O)NCC[NH+]3CCSCC3)CC2)cc1 ZINC000732883697 1075890978 /nfs/dbraw/zinc/89/09/78/1075890978.db2.gz ZCMUDTUEWBKJNV-UHFFFAOYSA-N 2 1 421.611 1.555 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N(C)[C@@H]3CC[N@@H+](C4CC4)C3)CC2)cc1 ZINC000732456582 1075748836 /nfs/dbraw/zinc/74/88/36/1075748836.db2.gz YCCAURIONGSPDY-HXUWFJFHSA-N 2 1 401.555 1.695 20 10 HDCDMP COc1ccc(N2CC[NH+](CCNC(=O)N(C)[C@@H]3CC[N@H+](C4CC4)C3)CC2)cc1 ZINC000732456582 1075748839 /nfs/dbraw/zinc/74/88/39/1075748839.db2.gz YCCAURIONGSPDY-HXUWFJFHSA-N 2 1 401.555 1.695 20 10 HDCDMP COCC[N@@H+]1CCC[C@H]1CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000732455440 1075742830 /nfs/dbraw/zinc/74/28/30/1075742830.db2.gz LSSMDLZQSMDSCG-FQEVSTJZSA-N 2 1 419.570 1.227 20 10 HDCDMP COCC[N@H+]1CCC[C@H]1CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000732455440 1075742834 /nfs/dbraw/zinc/74/28/34/1075742834.db2.gz LSSMDLZQSMDSCG-FQEVSTJZSA-N 2 1 419.570 1.227 20 10 HDCDMP CC[N@@H+](CCNC(=O)C(=O)NCc1ccc(N2CC[NH+](CC)CC2)c(F)c1)C1CC1 ZINC000804224202 1075775197 /nfs/dbraw/zinc/77/51/97/1075775197.db2.gz NKDCNBXBMCFNOD-UHFFFAOYSA-N 2 1 419.545 1.184 20 10 HDCDMP CCC[NH+]1CCC(NC(=O)NCC[NH+]2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000730580533 1076601610 /nfs/dbraw/zinc/60/16/10/1076601610.db2.gz LCJGIPKCGFWKCP-UHFFFAOYSA-N 2 1 403.571 1.991 20 10 HDCDMP CC[N@@H+]1CCCC[C@@H]1CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000732242979 1075677989 /nfs/dbraw/zinc/67/79/89/1075677989.db2.gz IZUZNCJZSDZCPK-HXUWFJFHSA-N 2 1 403.571 1.991 20 10 HDCDMP CC[N@H+]1CCCC[C@@H]1CNC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000732242979 1075677990 /nfs/dbraw/zinc/67/79/90/1075677990.db2.gz IZUZNCJZSDZCPK-HXUWFJFHSA-N 2 1 403.571 1.991 20 10 HDCDMP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@H]3CCC[N@H+]3CCOC)cc2F)CC1 ZINC000732464016 1075751881 /nfs/dbraw/zinc/75/18/81/1075751881.db2.gz YKOCXXQRWVDDKM-LJQANCHMSA-N 2 1 421.561 1.878 20 10 HDCDMP CC[NH+]1CCN(c2ccc(CNC(=O)NC[C@@H]3C[N@H+]4CCC[C@@H]4CO3)cc2F)CC1 ZINC000730126941 1076458616 /nfs/dbraw/zinc/45/86/16/1076458616.db2.gz VXMHDNYTMXDPIH-RTBURBONSA-N 2 1 419.545 1.630 20 10 HDCDMP