PC-Compounds ::= { { id { id cid 56603483 }, 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 { cl, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25 }, aid2 { 54, 10, 11, 16, 24, 6, 7, 8, 12, 13, 40, 9, 26, 27, 10, 28, 29, 11, 30, 31, 12, 32, 33, 34, 35, 36, 37, 38, 39, 14, 41, 42, 15, 16, 17, 20, 18, 19, 21, 19, 43, 44, 22, 45, 23, 46, 23, 47, 48, 25, 49, 50, 51, 52, 53 }, order { 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, single, single, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { 101585, 10, -4 }, { 6106, 10, -4 }, { 32087, 10, -4 }, { 23426, 10, -4 }, { 40747, 10, -4 }, { 32087, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 32087, 10, -4 }, { 14766, 10, -4 }, { 6106, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 49407, 10, -4 }, { 58067, 10, -4 }, { 40747, 10, -4 }, { 58067, 10, -4 }, { 40747, 10, -4 }, { 49407, 10, -4 }, { 67007, 10, -4 }, { 67007, 10, -4 }, { 76067, 10, -4 }, { 76067, 10, -4 }, { 23426, 10, -4 }, { 14766, 10, -4 }, { 34207, 10, -4 }, { 38192, 10, -4 }, { 25547, 10, -4 }, { 29532, 10, -4 }, { 18751, 10, -4 }, { 10781, 10, -4 }, { 29966, 10, -4 }, { 25981, 10, -4 }, { 10781, 10, -4 }, { 18751, 10, -4 }, { 3985, 10, -4 }, { 0, 10, 0 }, { 42867, 10, -4 }, { 46853, 10, -4 }, { 35378, 10, -4 }, { 51528, 10, -4 }, { 55513, 10, -4 }, { 35378, 10, -4 }, { 49407, 10, -4 }, { 66935, 10, -4 }, { 66935, 10, -4 }, { 81425, 10, -4 }, { 81425, 10, -4 }, { 27412, 10, -4 }, { 19441, 10, -4 }, { 11666, 10, -4 }, { 9397, 10, -4 }, { 17866, 10, -4 }, { 111585, 10, -4 } }, y { { 43128, 10, -4 }, { 9749, 10, -4 }, { 6475, 10, -3 }, { 1975, 10, -3 }, { 4975, 10, -3 }, { 2475, 10, -3 }, { 9749, 10, -4 }, { 2475, 10, -3 }, { 3475, 10, -3 }, { 4749, 10, -4 }, { 1975, 10, -3 }, { 3975, 10, -3 }, { 5475, 10, -3 }, { 6475, 10, -3 }, { 6975, 10, -3 }, { 6975, 10, -3 }, { 7975, 10, -3 }, { 7975, 10, -3 }, { 8475, 10, -3 }, { 64403, 10, -4 }, { 85096, 10, -4 }, { 69541, 10, -4 }, { 79958, 10, -4 }, { 6975, 10, -3 }, { 6475, 10, -3 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 3923, 10, -4 }, { 10826, 10, -4 }, { 29499, 10, -4 }, { 29499, 10, -4 }, { 40576, 10, -4 }, { 33673, 10, -4 }, { 0, 10, 0 }, { 0, 10, 0 }, { 25576, 10, -4 }, { 18673, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 5285, 10, -3 }, { 48923, 10, -4 }, { 55826, 10, -4 }, { 8285, 10, -3 }, { 9095, 10, -3 }, { 58203, 10, -4 }, { 91296, 10, -4 }, { 66421, 10, -4 }, { 83078, 10, -4 }, { 74499, 10, -4 }, { 74499, 10, -4 }, { 70119, 10, -4 }, { 6165, 10, -3 }, { 5938, 10, -3 }, { 43128, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 15, 16, 17, 17, 18, 20, 21, 22 }, aid2 { 15, 16, 17, 20, 18, 19, 21, 19, 22, 23, 23 } } } } } }, 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 { 347, 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 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 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 '00000371E07B30000400000000000000000000000000000000003C60 80000000000000C15000001E00100000000C04E198063206C3C004008002204200008208002020 000888800E0C880E262284F11B873828E6D01198A80790C0F00EA0000300001800004000060000 300000000000000000'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-ethoxy-1-naphthyl)methyl]-3-morpholino-propan-1-amin e;hydrochloride" }, { 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-ethoxy-1-naphthalenyl)methyl]-3-(4-morpholinyl)-1-pr opanamine;hydrochloride" }, { 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-ethoxynaphthalen-1-yl)methyl]-3-morpholin-4-y lpropan-1-amine;hydrochloride" }, { 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-ethoxynaphthalen-1-yl)methyl]-3-morpholin-4-ylpropan -1-amine;hydrochloride" }, { 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-ethoxynaphthalen-1-yl)methyl]-3-morpholin-4-yl-propa n-1-amine;hydrochloride" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(2-ethoxy-1-naphthyl)methyl-(3-morpholinopropyl)amine;hydr ochloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C20H28N2O2.ClH/c1-2-24-20-9-8-17-6-3-4-7-18(17)19 (20)16-21-10-5-11-22-12-14-23-15-13-22;/h3-4,6-9,21H,2,5,10-16H2,1H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "PKYKFLALROFCMN-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.1917559" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C20H29ClN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "364.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C(C2=CC=CC=C2C=C1)CNCCCN3CCOCC3.Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC1=C(C2=CC=CC=C2C=C1)CNCCCN3CCOCC3.Cl" }, { 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 { 337, 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 "364.1917559" } }, count { heavy-atom 25, 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 2, tautomers -1 } } }