PC-Compounds ::= { { id { id cid 69922110 }, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, n, n, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 17, 18, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 16, 48, 16, 17, 32, 8, 14, 16, 9, 15, 43, 15, 21, 20, 28, 29, 10, 11, 33, 12, 13, 34, 12, 35, 36, 13, 37, 38, 39, 40, 41, 42, 17, 19, 18, 23, 20, 44, 24, 45, 22, 22, 26, 27, 25, 46, 25, 47, 49, 30, 50, 31, 51, 52, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62 }, order { single, single, double, single, single, single, single, single, 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, double, single, double, double, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, 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, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 89962, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 98622, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 4666, 10, -3 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 107282, 10, -4 }, { 55321, 10, -4 }, { 98622, 10, -4 }, { 115942, 10, -4 }, { 55321, 10, -4 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 38, 10, -1 }, { 124603, 10, -4 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 124603, 10, -4 }, { 95331, 10, -4 }, { 67272, 10, -4 }, { 85287, 10, -4 }, { 77316, 10, -4 }, { 92082, 10, -4 }, { 96067, 10, -4 }, { 70521, 10, -4 }, { 66535, 10, -4 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 63981, 10, -4 }, { 6069, 10, -3 }, { 101913, 10, -4 }, { 129972, 10, -4 }, { 115942, 10, -4 }, { 89962, 10, -4 }, { 129972, 10, -4 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 58421, 10, -4 }, { 6069, 10, -3 }, { 52221, 10, -4 }, { 411, 10, -2 }, { 32631, 10, -4 }, { 349, 10, -2 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 127703, 10, -4 }, { 129972, 10, -4 }, { 121503, 10, -4 } }, y { { 175, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -175, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -17847, 10, -4 }, { 2847, 10, -4 }, { 175, 10, -2 }, { 175, 10, -2 }, { -12708, 10, -4 }, { -2292, 10, -4 }, { 175, 10, -2 }, { -56, 10, -2 }, { -94, 10, -2 }, { 7249, 10, -4 }, { 7249, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -2225, 10, -3 }, { -2225, 10, -3 }, { -237, 10, -2 }, { 6, 10, -2 }, { -156, 10, -2 }, { 6, 10, -2 }, { -237, 10, -2 }, { 237, 10, -2 }, { -156, 10, -2 }, { -24046, 10, -4 }, { 9046, 10, -4 }, { 12131, 10, -4 }, { 206, 10, -2 }, { 22869, 10, -4 }, { 22869, 10, -4 }, { 206, 10, -2 }, { 12131, 10, -4 }, { -15829, 10, -4 }, { 829, 10, -4 }, { 12131, 10, -4 }, { 206, 10, -2 }, { 22869, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 14, 14, 15, 17, 18, 19, 20, 21, 21, 22, 23, 24, 26, 27, 30 }, aid2 { 15, 21, 17, 19, 18, 23, 20, 24, 22, 22, 26, 27, 25, 25, 30, 31, 31 } } } } } }, 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 { 61, 10, 1 } }, { 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 6 }, { 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 2 }, { 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 6 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100800000C2CC19E0633FEF3C81600A80326627C008288292122 200998A03F6C988E26E2C4F9DB8534286CD613D8E82790C0800E00000000000210000001000000 042000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]-(2-met hoxyphenyl)carbamic acid" }, { 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 "[4-[[4-(dimethylamino)-2-quinolinyl]amino]cyclohexyl]-(2-m ethoxyphenyl)carbamic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-(2-m ethoxyphenyl)carbamic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-(2-m ethoxyphenyl)carbamic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[[4-(dimethylamino)quinolin-2-yl]amino]cyclohexyl]-(2-m ethoxyphenyl)carbamic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[4-[[4-(dimethylamino)-2-quinolyl]amino]cyclohexyl]-(2-met hoxyphenyl)carbamic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H30N4O3/c1-28(2)22-16-24(27-20-9-5-4-8-19(20)2 2)26-17-12-14-18(15-13-17)29(25(30)31)21-10-6-7-11-23(21)32-3/h4-11,16-18H,12- 15H2,1-3H3,(H,26,27)(H,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "MBEKIDIIVBUTFY-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 { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.23179083" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H30N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)N(C4=CC=CC=C4OC)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)N(C4=CC=CC=C4OC)C(=O)O" }, { 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 { 779, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "434.23179083" } }, count { heavy-atom 32, 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 } } }