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+]1CCC[C@@H]1CNC(=O)NC[C@@H](C)[NH+](C)C1CC1 ZINC000159865720 408441289 /nfs/dbraw/zinc/44/12/89/408441289.db2.gz VJTVOTYDDADBSJ-GDBMZVCRSA-N 2 1 310.486 1.889 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@@H](C)[N@H+](C)C1CC1 ZINC000159865720 408441294 /nfs/dbraw/zinc/44/12/94/408441294.db2.gz VJTVOTYDDADBSJ-GDBMZVCRSA-N 2 1 310.486 1.889 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@@H](C)[N@@H+](C)C1CC1 ZINC000159865720 408441298 /nfs/dbraw/zinc/44/12/98/408441298.db2.gz VJTVOTYDDADBSJ-GDBMZVCRSA-N 2 1 310.486 1.889 10 70 DDIEMP CCC[C@@H](C(=O)NCC1CCN(CC[NH+](C)C)CC1)[NH+](C)C ZINC000160423035 408482805 /nfs/dbraw/zinc/48/28/05/408482805.db2.gz RVYLVRPOHFWWMT-INIZCTEOSA-N 2 1 312.502 1.107 10 70 DDIEMP CCC[C@H](C(=O)NCC(C)(C)[NH+]1C[C@@H](C)O[C@H](C)C1)[NH+](C)C ZINC000161356629 408592322 /nfs/dbraw/zinc/59/23/22/408592322.db2.gz KFXJUXGETHAQBB-RBSFLKMASA-N 2 1 313.486 1.721 10 70 DDIEMP Cc1cccc(NC[C@@H]2CC[N@H+](CCN3C(=O)CCC3=O)C2)[nH+]1 ZINC000160912087 408539049 /nfs/dbraw/zinc/53/90/49/408539049.db2.gz OFSGZRIGPGWWCC-AWEZNQCLSA-N 2 1 316.405 1.273 10 70 DDIEMP Cc1cccc(NC[C@@H]2CC[N@@H+](CCN3C(=O)CCC3=O)C2)[nH+]1 ZINC000160912087 408539053 /nfs/dbraw/zinc/53/90/53/408539053.db2.gz OFSGZRIGPGWWCC-AWEZNQCLSA-N 2 1 316.405 1.273 10 70 DDIEMP c1cnnc(N2CCC[N@@H+](CCC[NH+]3CCCCC3)CC2)c1 ZINC000160935000 408542760 /nfs/dbraw/zinc/54/27/60/408542760.db2.gz YJJVWOVWCBQSDR-UHFFFAOYSA-N 2 1 303.454 1.865 10 70 DDIEMP c1cnnc(N2CCC[N@H+](CCC[NH+]3CCCCC3)CC2)c1 ZINC000160935000 408542765 /nfs/dbraw/zinc/54/27/65/408542765.db2.gz YJJVWOVWCBQSDR-UHFFFAOYSA-N 2 1 303.454 1.865 10 70 DDIEMP CCOCC[N@@H+]1CCN(C(=O)C(CC)(CC)C[NH3+])C[C@H]1CC ZINC000161287898 408581020 /nfs/dbraw/zinc/58/10/20/408581020.db2.gz CQVQACCNGCQZCZ-OAHLLOKOSA-N 2 1 313.486 1.711 10 70 DDIEMP CCOCC[N@H+]1CCN(C(=O)C(CC)(CC)C[NH3+])C[C@H]1CC ZINC000161287898 408581024 /nfs/dbraw/zinc/58/10/24/408581024.db2.gz CQVQACCNGCQZCZ-OAHLLOKOSA-N 2 1 313.486 1.711 10 70 DDIEMP CC(C)[N@@H+]1C[C@H](NC(=O)c2ccc(-n3ccnc3)nc2)[C@@H](C)C1 ZINC000161346353 408592565 /nfs/dbraw/zinc/59/25/65/408592565.db2.gz QVQLXVVCVNIBMV-ZFWWWQNUSA-N 2 1 313.405 1.726 10 70 DDIEMP CCOCC[N@@H+]1CCN(C(=O)C(CC)(CC)C[NH3+])C[C@@H]1CC ZINC000161287999 408582501 /nfs/dbraw/zinc/58/25/01/408582501.db2.gz CQVQACCNGCQZCZ-HNNXBMFYSA-N 2 1 313.486 1.711 10 70 DDIEMP CCOCC[N@H+]1CCN(C(=O)C(CC)(CC)C[NH3+])C[C@@H]1CC ZINC000161287999 408582508 /nfs/dbraw/zinc/58/25/08/408582508.db2.gz CQVQACCNGCQZCZ-HNNXBMFYSA-N 2 1 313.486 1.711 10 70 DDIEMP Cn1cc(C[N@H+]2CCCN(CCC[NH+]3CCCCC3)CC2)cn1 ZINC000161347268 408592471 /nfs/dbraw/zinc/59/24/71/408592471.db2.gz TYEXFFISFUDUPT-UHFFFAOYSA-N 2 1 319.497 1.804 10 70 DDIEMP CCC[C@H](C(=O)NCC[N@H+]1CCc2ccccc2C1)[NH+](C)C ZINC000161468505 408606001 /nfs/dbraw/zinc/60/60/01/408606001.db2.gz KYYCWUZBGBGZPB-QGZVFWFLSA-N 2 1 303.450 1.891 10 70 DDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@@H]1CC[NH+](C2CC2)C1 ZINC000159632737 408422542 /nfs/dbraw/zinc/42/25/42/408422542.db2.gz RINVHQPFRVQDCU-DOTOQJQBSA-N 2 1 322.497 1.890 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000159632737 408422549 /nfs/dbraw/zinc/42/25/49/408422549.db2.gz RINVHQPFRVQDCU-DOTOQJQBSA-N 2 1 322.497 1.890 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@@H]1CC[N@H+](C2CC2)C1 ZINC000159632737 408422555 /nfs/dbraw/zinc/42/25/55/408422555.db2.gz RINVHQPFRVQDCU-DOTOQJQBSA-N 2 1 322.497 1.890 10 70 DDIEMP CC[N@H+]1CCC[C@H](NC(=O)NC[C@H]2CCC[NH+]2CC(C)C)C1 ZINC000159737223 408429831 /nfs/dbraw/zinc/42/98/31/408429831.db2.gz ZETGECLEIBRQCA-JKSUJKDBSA-N 2 1 310.486 1.890 10 70 DDIEMP CC[NH+]1CCC[C@H](NC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)C1 ZINC000159737223 408429838 /nfs/dbraw/zinc/42/98/38/408429838.db2.gz ZETGECLEIBRQCA-JKSUJKDBSA-N 2 1 310.486 1.890 10 70 DDIEMP CC[NH+]1CCC[C@H](NC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)C1 ZINC000159737223 408429846 /nfs/dbraw/zinc/42/98/46/408429846.db2.gz ZETGECLEIBRQCA-JKSUJKDBSA-N 2 1 310.486 1.890 10 70 DDIEMP Cc1cccc(NC[C@H]2CC[N@H+](CCN3C(=O)CCC3=O)C2)[nH+]1 ZINC000160912198 408540520 /nfs/dbraw/zinc/54/05/20/408540520.db2.gz OFSGZRIGPGWWCC-CQSZACIVSA-N 2 1 316.405 1.273 10 70 DDIEMP Cc1cccc(NC[C@H]2CC[N@@H+](CCN3C(=O)CCC3=O)C2)[nH+]1 ZINC000160912198 408540523 /nfs/dbraw/zinc/54/05/23/408540523.db2.gz OFSGZRIGPGWWCC-CQSZACIVSA-N 2 1 316.405 1.273 10 70 DDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@H]1CC[NH+](C2CC2)C1 ZINC000159632857 408423401 /nfs/dbraw/zinc/42/34/01/408423401.db2.gz RINVHQPFRVQDCU-NVXWUHKLSA-N 2 1 322.497 1.890 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000159632857 408423410 /nfs/dbraw/zinc/42/34/10/408423410.db2.gz RINVHQPFRVQDCU-NVXWUHKLSA-N 2 1 322.497 1.890 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@H]1CC[N@H+](C2CC2)C1 ZINC000159632857 408423412 /nfs/dbraw/zinc/42/34/12/408423412.db2.gz RINVHQPFRVQDCU-NVXWUHKLSA-N 2 1 322.497 1.890 10 70 DDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@H](C)[NH+](C)C1CC1 ZINC000159865868 408441777 /nfs/dbraw/zinc/44/17/77/408441777.db2.gz VJTVOTYDDADBSJ-GOEBONIOSA-N 2 1 310.486 1.889 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@H](C)[N@H+](C)C1CC1 ZINC000159865868 408441780 /nfs/dbraw/zinc/44/17/80/408441780.db2.gz VJTVOTYDDADBSJ-GOEBONIOSA-N 2 1 310.486 1.889 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@H](C)[N@@H+](C)C1CC1 ZINC000159865868 408441784 /nfs/dbraw/zinc/44/17/84/408441784.db2.gz VJTVOTYDDADBSJ-GOEBONIOSA-N 2 1 310.486 1.889 10 70 DDIEMP CCC[C@H](C(=O)N1CC[N@H+](CCOCC)[C@H](CC)C1)[NH+](C)C ZINC000160431983 408480664 /nfs/dbraw/zinc/48/06/64/408480664.db2.gz LXNKFYRDRXEWQG-HZPDHXFCSA-N 2 1 313.486 1.676 10 70 DDIEMP CCC[C@H](C(=O)N1CC[N@@H+](CCOCC)[C@H](CC)C1)[NH+](C)C ZINC000160431983 408480667 /nfs/dbraw/zinc/48/06/67/408480667.db2.gz LXNKFYRDRXEWQG-HZPDHXFCSA-N 2 1 313.486 1.676 10 70 DDIEMP CC[N@H+]1CCC[C@@H](NC(=O)NC[C@H]2CCC[NH+]2CC(C)C)C1 ZINC000159737354 408430756 /nfs/dbraw/zinc/43/07/56/408430756.db2.gz ZETGECLEIBRQCA-HZPDHXFCSA-N 2 1 310.486 1.890 10 70 DDIEMP CC[NH+]1CCC[C@@H](NC(=O)NC[C@H]2CCC[N@@H+]2CC(C)C)C1 ZINC000159737354 408430760 /nfs/dbraw/zinc/43/07/60/408430760.db2.gz ZETGECLEIBRQCA-HZPDHXFCSA-N 2 1 310.486 1.890 10 70 DDIEMP CC[NH+]1CCC[C@@H](NC(=O)NC[C@H]2CCC[N@H+]2CC(C)C)C1 ZINC000159737354 408430765 /nfs/dbraw/zinc/43/07/65/408430765.db2.gz ZETGECLEIBRQCA-HZPDHXFCSA-N 2 1 310.486 1.890 10 70 DDIEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCC[NH+]2CCCCC2)CC1 ZINC000161345743 287085949 /nfs/dbraw/zinc/08/59/49/287085949.db2.gz AZVAPNPSTJKQSU-QGZVFWFLSA-N 3 1 311.514 1.887 10 70 DDIEMP C[C@@H](O)C[NH+]1CCC(C[N@H+](C)CCCN2CCCCC2)CC1 ZINC000161345743 287085952 /nfs/dbraw/zinc/08/59/52/287085952.db2.gz AZVAPNPSTJKQSU-QGZVFWFLSA-N 2 1 311.514 1.887 10 70 DDIEMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)CCCN2CCCCC2)CC1 ZINC000161345743 287085955 /nfs/dbraw/zinc/08/59/55/287085955.db2.gz AZVAPNPSTJKQSU-QGZVFWFLSA-N 2 1 311.514 1.887 10 70 DDIEMP CCC[C@@H](C(=O)NCC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1)[NH+](C)C ZINC000161356259 408592928 /nfs/dbraw/zinc/59/29/28/408592928.db2.gz KFXJUXGETHAQBB-ZNMIVQPWSA-N 2 1 313.486 1.721 10 70 DDIEMP CCC[C@@H](C(=O)NCC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1)[NH+](C)C ZINC000161356259 408592934 /nfs/dbraw/zinc/59/29/34/408592934.db2.gz KFXJUXGETHAQBB-ZNMIVQPWSA-N 2 1 313.486 1.721 10 70 DDIEMP CCC[C@H](C(=O)NCC(C)(C)[N@H+]1C[C@@H](C)O[C@@H](C)C1)[NH+](C)C ZINC000161356368 408593414 /nfs/dbraw/zinc/59/34/14/408593414.db2.gz KFXJUXGETHAQBB-QLFBSQMISA-N 2 1 313.486 1.721 10 70 DDIEMP CCC[C@H](C(=O)NCC(C)(C)[N@@H+]1C[C@@H](C)O[C@@H](C)C1)[NH+](C)C ZINC000161356368 408593418 /nfs/dbraw/zinc/59/34/18/408593418.db2.gz KFXJUXGETHAQBB-QLFBSQMISA-N 2 1 313.486 1.721 10 70 DDIEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCC[NH+]2CCCCC2)CC1 ZINC000161345612 290084311 /nfs/dbraw/zinc/08/43/11/290084311.db2.gz AZVAPNPSTJKQSU-KRWDZBQOSA-N 3 1 311.514 1.887 10 70 DDIEMP C[C@H](O)C[NH+]1CCC(C[N@H+](C)CCCN2CCCCC2)CC1 ZINC000161345612 290084312 /nfs/dbraw/zinc/08/43/12/290084312.db2.gz AZVAPNPSTJKQSU-KRWDZBQOSA-N 2 1 311.514 1.887 10 70 DDIEMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)CCCN2CCCCC2)CC1 ZINC000161345612 290084314 /nfs/dbraw/zinc/08/43/14/290084314.db2.gz AZVAPNPSTJKQSU-KRWDZBQOSA-N 2 1 311.514 1.887 10 70 DDIEMP CCC[C@H](C(=O)NCC1CCN(CC[NH+](C)C)CC1)[NH+](C)C ZINC000160423157 408481596 /nfs/dbraw/zinc/48/15/96/408481596.db2.gz RVYLVRPOHFWWMT-MRXNPFEDSA-N 2 1 312.502 1.107 10 70 DDIEMP CC(C)[N@H+]1C[C@@H](C)[C@@H](NC(=O)c2ccc(-n3ccnc3)nc2)C1 ZINC000161346228 408591353 /nfs/dbraw/zinc/59/13/53/408591353.db2.gz QVQLXVVCVNIBMV-HIFRSBDPSA-N 2 1 313.405 1.726 10 70 DDIEMP CCC[C@@H](C(=O)NCC[N@H+]1CCc2ccccc2C1)[NH+](C)C ZINC000161468394 408604817 /nfs/dbraw/zinc/60/48/17/408604817.db2.gz KYYCWUZBGBGZPB-KRWDZBQOSA-N 2 1 303.450 1.891 10 70 DDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@@H]1CCC[NH+](C)C1 ZINC000159805394 408434747 /nfs/dbraw/zinc/43/47/47/408434747.db2.gz IPSXJUXDKYQQTP-JKSUJKDBSA-N 2 1 310.486 1.748 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@@H]1CCC[N@H+](C)C1 ZINC000159805394 408434751 /nfs/dbraw/zinc/43/47/51/408434751.db2.gz IPSXJUXDKYQQTP-JKSUJKDBSA-N 2 1 310.486 1.748 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@@H]1CCC[N@@H+](C)C1 ZINC000159805394 408434755 /nfs/dbraw/zinc/43/47/55/408434755.db2.gz IPSXJUXDKYQQTP-JKSUJKDBSA-N 2 1 310.486 1.748 10 70 DDIEMP CC(C)C[N@H+]1CCC[C@@H]1CNC(=O)NC[C@H]1CCC[NH+](C)C1 ZINC000159805514 408434652 /nfs/dbraw/zinc/43/46/52/408434652.db2.gz IPSXJUXDKYQQTP-HZPDHXFCSA-N 2 1 310.486 1.748 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@H]1CCC[N@H+](C)C1 ZINC000159805514 408434658 /nfs/dbraw/zinc/43/46/58/408434658.db2.gz IPSXJUXDKYQQTP-HZPDHXFCSA-N 2 1 310.486 1.748 10 70 DDIEMP CC(C)C[NH+]1CCC[C@@H]1CNC(=O)NC[C@H]1CCC[N@@H+](C)C1 ZINC000159805514 408434662 /nfs/dbraw/zinc/43/46/62/408434662.db2.gz IPSXJUXDKYQQTP-HZPDHXFCSA-N 2 1 310.486 1.748 10 70 DDIEMP CCC[C@@H](C(=O)N1CC[N@H+](CCOCC)[C@H](CC)C1)[NH+](C)C ZINC000160431911 408481555 /nfs/dbraw/zinc/48/15/55/408481555.db2.gz LXNKFYRDRXEWQG-CVEARBPZSA-N 2 1 313.486 1.676 10 70 DDIEMP CCC[C@@H](C(=O)N1CC[N@@H+](CCOCC)[C@H](CC)C1)[NH+](C)C ZINC000160431911 408481561 /nfs/dbraw/zinc/48/15/61/408481561.db2.gz LXNKFYRDRXEWQG-CVEARBPZSA-N 2 1 313.486 1.676 10 70 DDIEMP