PC-Compounds ::= { { id { id cid 70200585 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, element { o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 10, 4, 10, 38, 16, 20, 5, 6, 27, 7, 28, 29, 8, 30, 31, 9, 32, 33, 9, 34, 35, 36, 37, 11, 12, 39, 40, 13, 41, 42, 14, 43, 44, 15, 17, 16, 21, 18, 20, 23, 19, 45, 46, 22, 47, 48, 24, 22, 49, 50, 25, 51, 26, 52, 26, 53, 54 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 72641, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 38, 10, -1 }, { 6426, 10, -3 }, { 73321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67272, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 96067, 10, -4 }, { 92082, 10, -4 }, { 58612, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 57441, 10, -4 }, { 61426, 10, -4 }, { 4454, 10, -3 }, { 40555, 10, -4 }, { 60214, 10, -4 }, { 68196, 10, -4 }, { 75411, 10, -4 }, { 79429, 10, -4 }, { 64188, 10, -4 }, { 78678, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { 5173, 10, -4 }, { 20173, 10, -4 }, { -39827, 10, -4 }, { 25173, 10, -4 }, { 20173, 10, -4 }, { 35173, 10, -4 }, { 25173, 10, -4 }, { 40173, 10, -4 }, { 35173, 10, -4 }, { 10173, 10, -4 }, { 5173, 10, -4 }, { -4827, 10, -4 }, { -9827, 10, -4 }, { -19827, 10, -4 }, { -24827, 10, -4 }, { -34827, 10, -4 }, { -24827, 10, -4 }, { -40173, 10, -4 }, { -35035, 10, -4 }, { -34827, 10, -4 }, { -1948, 10, -3 }, { -24618, 10, -4 }, { -1948, 10, -3 }, { -40173, 10, -4 }, { -24618, 10, -4 }, { -35035, 10, -4 }, { 28273, 10, -4 }, { 15424, 10, -4 }, { 15424, 10, -4 }, { 40999, 10, -4 }, { 34097, 10, -4 }, { 19347, 10, -4 }, { 2625, 10, -3 }, { 44923, 10, -4 }, { 44923, 10, -4 }, { 34097, 10, -4 }, { 40999, 10, -4 }, { 23273, 10, -4 }, { 10999, 10, -4 }, { 4097, 10, -4 }, { -10653, 10, -4 }, { -375, 10, -3 }, { -4001, 10, -4 }, { -10903, 10, -4 }, { -44871, 10, -4 }, { -44963, 10, -4 }, { -40872, 10, -4 }, { -33974, 10, -4 }, { -1328, 10, -3 }, { -21498, 10, -4 }, { -1328, 10, -3 }, { -46373, 10, -4 }, { -21498, 10, -4 }, { -38156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 14, 15, 17, 17, 20, 23, 24, 25 }, aid2 { 16, 20, 15, 17, 16, 20, 23, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 496, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B20000000000000000000000000000000000000003C60 81000000000000B1F000001E00100000000C28C19E0430C0F2C81000A803257254008280202102 200898A13864980820F2C09191842008609600C8C8071888C08E80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-4-(3,4-dihydroacridin-9-yl)butanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-4-(3,4-dihydroacridin-9-yl)butanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-4-(3,4-dihydroacridin-9-yl)butanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-4-(3,4-dihydroacridin-9-yl)butanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-4-(3,4-dihydroacridin-9-yl)butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-cyclohexyl-4-(3,4-dihydroacridin-9-yl)butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H28N2O/c26-23(24-17-9-2-1-3-10-17)16-8-13-18-1 9-11-4-6-14-21(19)25-22-15-7-5-12-20(18)22/h4-6,11-12,14,17H,1-3,7-10,13,15-16 H2,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OFUPZMFJSSDHBP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.220163521" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H28N2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)NC(=O)CCCC2=C3C=CCCC3=NC4=CC=CC=C42" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)NC(=O)CCCC2=C3C=CCCC3=NC4=CC=CC=C42" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 42, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "348.220163521" } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }