PC-Compounds ::= { { id { id cid 69973383 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24 }, aid2 { 9, 16, 19, 24, 6, 8, 31, 7, 11, 6, 7, 25, 26, 27, 28, 12, 9, 29, 30, 32, 33, 11, 13, 14, 15, 13, 34, 35, 17, 36, 18, 37, 19, 20, 18, 38, 39, 21, 22, 40, 23, 41, 23, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, double, single, single, double, 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 }, conformers { { x { { 107282, 10, -4 }, { 107282, 10, -4 }, { 81301, 10, -4 }, { 4666, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 55321, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 38, 10, -1 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 115942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 115942, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 133263, 10, -4 }, { 133263, 10, -4 }, { 107282, 10, -4 }, { 59996, 10, -4 }, { 67966, 10, -4 }, { 76626, 10, -4 }, { 68656, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 81301, 10, -4 }, { 94637, 10, -4 }, { 102607, 10, -4 }, { 6069, 10, -3 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 29132, 10, -4 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 124603, 10, -4 }, { 124603, 10, -4 }, { 138632, 10, -4 }, { 138632, 10, -4 }, { 101082, 10, -4 }, { 107282, 10, -4 }, { 113482, 10, -4 } }, y { { 7327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { 2327, 10, -4 }, { 7327, 10, -4 }, { 7327, 10, -4 }, { 7327, 10, -4 }, { 2327, 10, -4 }, { 17327, 10, -4 }, { 7327, 10, -4 }, { 17327, 10, -4 }, { 22327, 10, -4 }, { 22673, 10, -4 }, { 198, 10, -3 }, { 2327, 10, -4 }, { 17535, 10, -4 }, { 7119, 10, -4 }, { -7673, 10, -4 }, { 7327, 10, -4 }, { -12673, 10, -4 }, { 2327, 10, -4 }, { -7673, 10, -4 }, { -22673, 10, -4 }, { -2423, 10, -4 }, { -2423, 10, -4 }, { 12076, 10, -4 }, { 12076, 10, -4 }, { 12076, 10, -4 }, { 12076, 10, -4 }, { -3873, 10, -4 }, { -2423, 10, -4 }, { -2423, 10, -4 }, { 20427, 10, -4 }, { 28527, 10, -4 }, { 28873, 10, -4 }, { -422, 10, -3 }, { 20656, 10, -4 }, { 3998, 10, -4 }, { 13527, 10, -4 }, { -18873, 10, -4 }, { 5427, 10, -4 }, { -10773, 10, -4 }, { -22673, 10, -4 }, { -28873, 10, -4 }, { -22673, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 7, 10, 10, 10, 11, 12, 14, 15, 16, 16, 17, 19, 20, 21, 22 }, aid2 { 7, 11, 12, 11, 13, 14, 15, 13, 17, 18, 19, 20, 18, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 353, 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 4 }, { 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 8 }, { 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 '00000371E07B30000000000000000000000000000000000000003C60 80000000000000B1F400001E00100000000C0CE19E0632C6F2C81400A003246244008288202122 200898A03EEC980F26E2C4F19B87382AE4D011DAE80790C0C00E00000000000240000000000000 048000000000000000'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-[2-(2-methoxyphenoxy)ethyl]-2-(2-quinolyl)ethanamine" }, { 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-[2-(2-methoxyphenoxy)ethyl]-2-(2-quinolinyl)ethanamine" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(2-methoxyphenoxy)ethyl]-2-quinolin-2-ylethana mine" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(2-methoxyphenoxy)ethyl]-2-quinolin-2-ylethanamine" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(2-methoxyphenoxy)ethyl]-2-quinolin-2-yl-ethanamine" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(2-methoxyphenoxy)ethyl-[2-(2-quinolyl)ethyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H22N2O2/c1-23-19-8-4-5-9-20(19)24-15-14-21-13- 12-17-11-10-16-6-2-3-7-18(16)22-17/h2-11,21H,12-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SDNAETCROAHVOE-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 { 37, 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 "322.168127949" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H22N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "322.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1OCCNCCC2=NC3=CC=CC=C3C=C2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=CC=C1OCCNCCC2=NC3=CC=CC=C3C=C2" }, { 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 { 434, 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 "322.168127949" } }, count { heavy-atom 24, 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 } } }