PC-Compounds ::= { { id { id cid 3652 }, 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 }, element { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22 }, aid2 { 23, 14, 49, 9, 10, 12, 8, 13, 31, 18, 20, 7, 8, 24, 25, 9, 26, 27, 11, 28, 29, 30, 14, 32, 33, 34, 35, 36, 15, 37, 38, 16, 17, 39, 40, 41, 42, 43, 18, 19, 20, 44, 21, 22, 45, 46, 23, 47, 23, 48 }, order { single, 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, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 6, bottom 11, below 28, parity any, type tetrahedral } }, 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 }, conformers { { x { { 2, 10, 0 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 55301, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 72622, 10, -4 }, { 89942, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 46641, 10, -4 }, { 63961, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 63961, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 61841, 10, -4 }, { 57856, 10, -4 }, { 74742, 10, -4 }, { 78728, 10, -4 }, { 58592, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 49932, 10, -4 }, { 79162, 10, -4 }, { 75176, 10, -4 }, { 69522, 10, -4 }, { 77991, 10, -4 }, { 75722, 10, -4 }, { 85957, 10, -4 }, { 93928, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 101703, 10, -4 }, { 103972, 10, -4 }, { 95502, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 69331, 10, -4 }, { 37773, 10, -4 }, { 23284, 10, -4 }, { 95312, 10, -4 } }, y { { -46618, 10, -4 }, { 43623, 10, -4 }, { 18623, 10, -4 }, { -16377, 10, -4 }, { -46377, 10, -4 }, { -1377, 10, -4 }, { 3623, 10, -4 }, { -11377, 10, -4 }, { 13623, 10, -4 }, { 28623, 10, -4 }, { -16377, 10, -4 }, { 13623, 10, -4 }, { -26377, 10, -4 }, { 33623, 10, -4 }, { 18623, 10, -4 }, { -31377, 10, -4 }, { -31377, 10, -4 }, { -41377, 10, -4 }, { -2603, 10, -3 }, { -41377, 10, -4 }, { -46723, 10, -4 }, { -31168, 10, -4 }, { -41585, 10, -4 }, { 4449, 10, -4 }, { -2453, 10, -4 }, { -2203, 10, -4 }, { 47, 10, -2 }, { -8277, 10, -4 }, { 19449, 10, -4 }, { 12547, 10, -4 }, { -13277, 10, -4 }, { 34449, 10, -4 }, { 27547, 10, -4 }, { -21746, 10, -4 }, { -19477, 10, -4 }, { -11007, 10, -4 }, { 8874, 10, -4 }, { 8874, 10, -4 }, { 27797, 10, -4 }, { 347, 10, -2 }, { 13254, 10, -4 }, { 21723, 10, -4 }, { 23993, 10, -4 }, { -28277, 10, -4 }, { -1983, 10, -3 }, { -44477, 10, -4 }, { -52923, 10, -4 }, { -28048, 10, -4 }, { 46723, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 8, 13, 13, 16, 16, 17, 18, 19, 21, 22 }, aid2 { 18, 20, 11, 16, 17, 18, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 331, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value binary '00000371E07B20000400000000000000000000000000000000003C40 00000000000000B1F000001E02100800000C2AE19E263EC0F3C81200A003346744008280203107 2008D8A03866980A30E2C1D3D1842408609000D8C8071080800E04000000020200000800000004 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(7-chloro-4-quinolyl)amino]pentyl-ethyl-amino]ethanol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(7-chloro-4-quinolinyl)amino]pentyl-ethylamino]ethan ol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethan ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethan ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(7-chloranylquinolin-4-yl)amino]pentyl-ethyl-amino]e thanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "2-[4-[(7-chloro-4-quinolyl)amino]pentyl-ethyl-amino]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8- 9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "XXSMGPRMXLTPCZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.1764402" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H26ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN(CCCC(C)NC1=C2C=CC(=CC2=NC=C1)Cl)CCO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 484, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "335.1764402" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }