PC-Compounds ::= { { id { id cid 69872806 }, 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 }, element { o, 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, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28 }, aid2 { 19, 5, 11, 12, 13, 19, 20, 50, 22, 24, 6, 7, 29, 8, 30, 31, 9, 32, 33, 10, 34, 35, 10, 36, 37, 38, 39, 14, 15, 40, 41, 42, 43, 44, 45, 16, 46, 17, 47, 18, 48, 18, 49, 19, 21, 22, 23, 51, 52, 24, 25, 26, 27, 53, 28, 54, 28, 55, 56 }, order { double, 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, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, double, double, 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, 55, 56 }, conformers { { x { { 72641, 10, -4 }, { 107282, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 115942, 10, -4 }, { 133263, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 98622, 10, -4 }, { 112282, 10, -4 }, { 102282, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 110573, 10, -4 }, { 120617, 10, -4 }, { 128588, 10, -4 }, { 113822, 10, -4 }, { 109837, 10, -4 }, { 135383, 10, -4 }, { 139369, 10, -4 }, { 128588, 10, -4 }, { 120617, 10, -4 }, { 139369, 10, -4 }, { 135383, 10, -4 }, { 106913, 10, -4 }, { 115382, 10, -4 }, { 117651, 10, -4 }, { 107651, 10, -4 }, { 99182, 10, -4 }, { 96913, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 6069, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 } }, y { { -22327, 10, -4 }, { 7673, 10, -4 }, { -7327, 10, -4 }, { -27327, 10, -4 }, { 12673, 10, -4 }, { 7673, 10, -4 }, { 22673, 10, -4 }, { 12673, 10, -4 }, { 27673, 10, -4 }, { 22673, 10, -4 }, { 2673, 10, -4 }, { -987, 10, -4 }, { 16334, 10, -4 }, { 7673, 10, -4 }, { -7327, 10, -4 }, { 2673, 10, -4 }, { -12327, 10, -4 }, { -7327, 10, -4 }, { -12327, 10, -4 }, { -12327, 10, -4 }, { -7327, 10, -4 }, { -22327, 10, -4 }, { -12327, 10, -4 }, { -22327, 10, -4 }, { -698, 10, -3 }, { -27673, 10, -4 }, { -12119, 10, -4 }, { -22535, 10, -4 }, { 15773, 10, -4 }, { 2924, 10, -4 }, { 2924, 10, -4 }, { 28499, 10, -4 }, { 21597, 10, -4 }, { 6847, 10, -4 }, { 1375, 10, -3 }, { 32423, 10, -4 }, { 32423, 10, -4 }, { 21597, 10, -4 }, { 28499, 10, -4 }, { -4087, 10, -4 }, { -6356, 10, -4 }, { 2113, 10, -4 }, { 19434, 10, -4 }, { 21703, 10, -4 }, { 13234, 10, -4 }, { 13873, 10, -4 }, { -10427, 10, -4 }, { 5773, 10, -4 }, { -18527, 10, -4 }, { -1127, 10, -4 }, { -1127, 10, -4 }, { -25427, 10, -4 }, { -78, 10, -3 }, { -33873, 10, -4 }, { -8998, 10, -4 }, { -25656, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 11, 11, 14, 15, 16, 17, 20, 20, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 22, 24, 14, 15, 16, 17, 18, 18, 21, 22, 23, 24, 25, 26, 27, 28, 28 } } } } } }, charge 1, 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 { 52, 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 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 4 }, { 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 C1000000000000B1F400001E00100000000C28C19E043EC0F3C81000A803357754008280203512 2008D8213874D80860F2C09591942108609400C8C9871889809E08000000000200001000000000 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 "cyclohexyl-dimethyl-[4-(3-quinolylcarbamoyl)phenyl]ammonium" }, { 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 "cyclohexyl-dimethyl-[4-[oxo-(3-quinolinylamino)methyl]phen yl]ammonium" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "cyclohexyl-dimethyl-[4-(quinolin-3-ylcarbamoyl)phenyl]azan ium" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "cyclohexyl-dimethyl-[4-(quinolin-3-ylcarbamoyl)phenyl]azan ium" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "cyclohexyl-dimethyl-[4-(quinolin-3-ylcarbamoyl)phenyl]azan ium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "cyclohexyl-dimethyl-[4-(3-quinolylcarbamoyl)phenyl]ammonium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H27N3O/c1-27(2,21-9-4-3-5-10-21)22-14-12-18(13 -15-22)24(28)26-20-16-19-8-6-7-11-23(19)25-17-20/h6-8,11-17,21H,3-5,9-10H2,1-2 H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OCRKCPDPVSDIAF-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 53, 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 "374.223237525" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H28N3O+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "374.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[N+](C)(C1CCCCC1)C2=CC=C(C=C2)C(=O)NC3=CC4=CC=CC=C4N=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C[N+](C)(C1CCCCC1)C2=CC=C(C=C2)C(=O)NC3=CC4=CC=CC=C4N=C3" }, { 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 "374.223237525" } }, count { heavy-atom 28, 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 } } }