PC-Compounds ::= { { id { id cid 69872139 }, 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, 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, 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, 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, 19, 19, 19, 20, 20, 20, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 21, 5, 11, 12, 13, 21, 22, 56, 25, 26, 6, 7, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 10, 38, 39, 40, 41, 14, 15, 42, 43, 44, 45, 46, 47, 16, 48, 17, 49, 18, 50, 18, 51, 19, 20, 52, 53, 21, 54, 55, 23, 25, 24, 57, 26, 27, 58, 28, 29, 59, 30, 60, 30, 61, 62 }, 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, single, single, single, single, single, single, double, single, single, single, single, double, single, 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, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 72641, 10, -4 }, { 124603, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 133263, 10, -4 }, { 141923, 10, -4 }, { 133263, 10, -4 }, { 150583, 10, -4 }, { 141923, 10, -4 }, { 150583, 10, -4 }, { 115942, 10, -4 }, { 129603, 10, -4 }, { 119603, 10, -4 }, { 115942, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127894, 10, -4 }, { 137938, 10, -4 }, { 145908, 10, -4 }, { 131142, 10, -4 }, { 127157, 10, -4 }, { 152704, 10, -4 }, { 156689, 10, -4 }, { 145908, 10, -4 }, { 137938, 10, -4 }, { 156689, 10, -4 }, { 152704, 10, -4 }, { 124233, 10, -4 }, { 132703, 10, -4 }, { 134972, 10, -4 }, { 124972, 10, -4 }, { 116503, 10, -4 }, { 114233, 10, -4 }, { 121312, 10, -4 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 93252, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 85287, 10, -4 }, { 77316, 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 }, { -7327, 10, -4 }, { 7673, 10, -4 }, { -12327, 10, -4 }, { 2673, 10, -4 }, { -7327, 10, -4 }, { -12327, 10, -4 }, { -7327, 10, -4 }, { -12327, 10, -4 }, { -12327, 10, -4 }, { -7327, 10, -4 }, { -12327, 10, -4 }, { -22327, 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 }, { -10427, 10, -4 }, { 13873, 10, -4 }, { -18527, 10, -4 }, { 5773, 10, -4 }, { -17076, 10, -4 }, { -17076, 10, -4 }, { -2577, 10, -4 }, { -2577, 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, 22, 22, 23, 24, 24, 26, 27, 28, 29 }, aid2 { 25, 26, 14, 15, 16, 17, 18, 18, 23, 25, 24, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 549, 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 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 '00000371F07B20000000000000000000000000000000000000003C60 C1000000000000B1F400001E00100000000C28C19E043EC0F3C81000A803357754008280203112 2008D8213874980860F2C09191942008609400C8C8071888808E08000000000200001000000000 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-oxo-3-(3-quinolylamino)propyl]ph enyl]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-[3-oxo-3-(3-quinolinylamino)propyl] phenyl]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-[3-oxo-3-(quinolin-3-ylamino)propyl ]phenyl]azanium" }, { 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-[3-oxo-3-(quinolin-3-ylamino)propyl ]phenyl]azanium" }, { 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-[3-oxidanylidene-3-(quinolin-3-ylam ino)propyl]phenyl]azanium" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "cyclohexyl-[4-[3-keto-3-(3-quinolylamino)propyl]phenyl]-di methyl-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/C26H31N3O/c1-29(2,23-9-4-3-5-10-23)24-15-12-20(13 -16-24)14-17-26(30)28-22-18-21-8-6-7-11-25(21)27-19-22/h6-8,11-13,15-16,18-19, 23H,3-5,9-10,14,17H2,1-2H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "CUBYYLKVUBGCFK-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 55, 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 "402.254537653" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H32N3O+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.6" }, { 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)CCC(=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)CCC(=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 "402.254537653" } }, count { heavy-atom 30, 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 } } }