PC-Compounds ::= { { id { id cid 69761502 }, 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 { 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, 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, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 15, 10, 11, 38, 15, 18, 43, 21, 22, 6, 7, 10, 27, 8, 28, 29, 9, 30, 31, 9, 32, 33, 34, 35, 36, 37, 12, 13, 14, 15, 16, 39, 17, 40, 17, 41, 42, 20, 22, 20, 21, 23, 44, 24, 45, 25, 46, 26, 47, 26, 48, 49 }, 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, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 72641, 10, -4 }, { 89962, 10, -4 }, { 63981, 10, -4 }, { 4666, 10, -3 }, { 98622, 10, -4 }, { 90532, 10, -4 }, { 106712, 10, -4 }, { 93622, 10, -4 }, { 103622, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 72641, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 55321, 10, -4 }, { 38, 10, -1 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 29061, 10, -4 }, { 29061, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 104146, 10, -4 }, { 87432, 10, -4 }, { 84868, 10, -4 }, { 112376, 10, -4 }, { 109812, 10, -4 }, { 87557, 10, -4 }, { 9427, 10, -3 }, { 102974, 10, -4 }, { 109686, 10, -4 }, { 104728, 10, -4 }, { 100742, 10, -4 }, { 84592, 10, -4 }, { 103991, 10, -4 }, { 75932, 10, -4 }, { 103991, 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 { { 194, 10, -4 }, { 194, 10, -4 }, { 15194, 10, -4 }, { -4806, 10, -4 }, { -14806, 10, -4 }, { -20684, 10, -4 }, { -20684, 10, -4 }, { -30194, 10, -4 }, { -30194, 10, -4 }, { -4806, 10, -4 }, { 10194, 10, -4 }, { 15194, 10, -4 }, { 15194, 10, -4 }, { 25194, 10, -4 }, { 10194, 10, -4 }, { 25194, 10, -4 }, { 30194, 10, -4 }, { 10194, 10, -4 }, { 10194, 10, -4 }, { 15194, 10, -4 }, { 194, 10, -4 }, { 194, 10, -4 }, { 15541, 10, -4 }, { -5152, 10, -4 }, { 10402, 10, -4 }, { -14, 10, -4 }, { -11991, 10, -4 }, { -15314, 10, -4 }, { -23205, 10, -4 }, { -23205, 10, -4 }, { -15314, 10, -4 }, { -31483, 10, -4 }, { -3636, 10, -3 }, { -3636, 10, -3 }, { -31483, 10, -4 }, { -5882, 10, -4 }, { 102, 10, -3 }, { -2906, 10, -4 }, { 12094, 10, -4 }, { 28294, 10, -4 }, { 28294, 10, -4 }, { 36394, 10, -4 }, { 21394, 10, -4 }, { 21394, 10, -4 }, { -2906, 10, -4 }, { 2174, 10, -3 }, { -11352, 10, -4 }, { 13523, 10, -4 }, { -3135, 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, 12, 13, 14, 16, 18, 18, 19, 19, 19, 21, 23, 24, 25 }, aid2 { 21, 22, 12, 13, 14, 16, 17, 17, 20, 22, 20, 21, 23, 24, 25, 26, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 462, 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 "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 5 }, { 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 "2021.05.07" }, value binary '00000371E07B20000000000000000000000000000001800000003C60 80000000000000B1F400001E00100000000D08C19E043CC0F2C81000A803357754008280203512 2008D8A13874D80860FAC0D591942188609400C8C9C71888808E00000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(cyclopentylmethylamino)-N-(3-quinolyl)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(cyclopentylmethylamino)-N-(3-quinolinyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(cyclopentylmethylamino)-N-quinolin-3-ylbenzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(cyclopentylmethylamino)-N-quinolin-3-ylbenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(cyclopentylmethylamino)-N-quinolin-3-yl-benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "2-(cyclopentylmethylamino)-N-(3-quinolyl)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H23N3O/c26-22(25-18-13-17-9-3-5-11-20(17)24-15 -18)19-10-4-6-12-21(19)23-14-16-7-1-2-8-16/h3-6,9-13,15-16,23H,1-2,7-8,14H2,(H ,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AZLFFLIIUSPXGZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 54, 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 "345.184112366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H23N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "345.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)CNC2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC(C1)CNC2=CC=CC=C2C(=O)NC3=CC4=CC=CC=C4N=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 54, 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 "345.184112366" } }, count { heavy-atom 26, 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 } } }