PC-Compounds ::= { { id { id cid 44828492 }, 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 }, element { cl, 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, 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, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 29 }, aid2 { 28, 24, 9, 10, 11, 19, 22, 50, 21, 24, 51, 7, 8, 30, 31, 9, 32, 33, 10, 34, 35, 36, 37, 38, 39, 12, 13, 16, 40, 17, 41, 15, 16, 17, 21, 42, 43, 44, 45, 19, 20, 23, 24, 22, 25, 46, 47, 26, 27, 48, 49, 28, 52, 29, 53, 54, 55, 56, 29, 57 }, order { single, double, 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, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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, 55, 56, 57 }, conformers { { x { { 2, 10, 0 }, { 76279, 10, -4 }, { 131279, 10, -4 }, { 55443, 10, -4 }, { 76279, 10, -4 }, { 151279, 10, -4 }, { 146279, 10, -4 }, { 146279, 10, -4 }, { 136279, 10, -4 }, { 136279, 10, -4 }, { 121279, 10, -4 }, { 116279, 10, -4 }, { 116279, 10, -4 }, { 101279, 10, -4 }, { 91279, 10, -4 }, { 106279, 10, -4 }, { 106279, 10, -4 }, { 55443, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 86279, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 51871, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 156029, 10, -4 }, { 156029, 10, -4 }, { 145202, 10, -4 }, { 152105, 10, -4 }, { 152105, 10, -4 }, { 145202, 10, -4 }, { 130453, 10, -4 }, { 137356, 10, -4 }, { 137356, 10, -4 }, { 130453, 10, -4 }, { 119379, 10, -4 }, { 119379, 10, -4 }, { 85453, 10, -4 }, { 92356, 10, -4 }, { 103179, 10, -4 }, { 103179, 10, -4 }, { 92105, 10, -4 }, { 85202, 10, -4 }, { 64019, 10, -4 }, { 62375, 10, -4 }, { 57369, 10, -4 }, { 73179, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 56486, 10, -4 }, { 4773, 10, -3 }, { 47256, 10, -4 }, { 23291, 10, -4 } }, y { { 10493, 10, -4 }, { 9153, 10, -4 }, { -16828, 10, -4 }, { -7555, 10, -4 }, { -8168, 10, -4 }, { -16828, 10, -4 }, { -25488, 10, -4 }, { -8168, 10, -4 }, { -25488, 10, -4 }, { -8168, 10, -4 }, { -16828, 10, -4 }, { -8168, 10, -4 }, { -25488, 10, -4 }, { -16828, 10, -4 }, { -16828, 10, -4 }, { -8168, 10, -4 }, { -25488, 10, -4 }, { 854, 10, -3 }, { 493, 10, -4 }, { 5493, 10, -4 }, { -8168, 10, -4 }, { -4507, 10, -4 }, { 18045, 10, -4 }, { 493, 10, -4 }, { 10493, 10, -4 }, { -9507, 10, -4 }, { 25488, 10, -4 }, { 5493, 10, -4 }, { -4507, 10, -4 }, { -20813, 10, -4 }, { -12843, 10, -4 }, { -31594, 10, -4 }, { -27609, 10, -4 }, { -6047, 10, -4 }, { -2062, 10, -4 }, { -27609, 10, -4 }, { -31594, 10, -4 }, { -2062, 10, -4 }, { -6047, 10, -4 }, { -2798, 10, -4 }, { -30858, 10, -4 }, { -18948, 10, -4 }, { -22934, 10, -4 }, { -2798, 10, -4 }, { -30858, 10, -4 }, { -6047, 10, -4 }, { -2062, 10, -4 }, { 15125, 10, -4 }, { 22924, 10, -4 }, { -13448, 10, -4 }, { -13537, 10, -4 }, { 16693, 10, -4 }, { -15707, 10, -4 }, { 29629, 10, -4 }, { 30103, 10, -4 }, { 21348, 10, -4 }, { -7607, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 11, 11, 12, 13, 14, 14, 18, 18, 20, 20, 22, 25, 26, 28 }, aid2 { 19, 22, 12, 13, 16, 17, 16, 17, 19, 20, 22, 25, 26, 28, 29, 29 } } } } } }, 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 { 53, 10, 1 } }, { 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 2 }, { 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 6 }, { 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 '00000371E07B20000400000000000000000000000001600000003C60 8000000000005801F400001E02100000000C0AC19E2432C0F3C99000A803257254008280202707 200899A1B866D80860F2C197B1942108609600C8C9071889C09E88004020000200001000804000 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 "5-chloro-3-ethyl-N-[2-[4-(1-piperidyl)phenyl]ethyl]-1H-ind ole-2-carboxamide" }, { 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 "5-chloro-3-ethyl-N-[2-[4-(1-piperidinyl)phenyl]ethyl]-1H-i ndole-2-carboxamide" }, { 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 "5-chloro-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl ]-1H-indole-2-carboxamide" }, { 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 "5-chloro-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H-in dole-2-carboxamide" }, { 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 "5-chloranyl-3-ethyl-N-[2-(4-piperidin-1-ylphenyl)ethyl]-1H -indole-2-carboxamide" }, { 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 "5-chloro-3-ethyl-N-[2-(4-piperidinophenyl)ethyl]-1H-indole -2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H28ClN3O/c1-2-20-21-16-18(25)8-11-22(21)27-23( 20)24(29)26-13-12-17-6-9-19(10-7-17)28-14-4-3-5-15-28/h6-11,16,27H,2-5,12-15H2 ,1H3,(H,26,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "AHFZDNYNXFMRFQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.1920902" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H28ClN3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "409.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC1=C(NC2=C1C=C(C=C2)Cl)C(=O)NCCC3=CC=C(C=C3)N4CCCCC4" }, { 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 { 481, 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 "409.1920902" } }, count { heavy-atom 29, 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 } } }