PC-Compounds ::= { { id { id cid 69797509 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 11, 11, 17, 39, 20, 22, 51, 26, 29, 6, 7, 31, 32, 8, 33, 34, 9, 35, 36, 9, 10, 11, 12, 13, 14, 37, 15, 38, 16, 40, 16, 41, 21, 18, 19, 23, 42, 24, 43, 23, 24, 44, 45, 46, 25, 47, 48, 49, 50, 26, 52, 53, 27, 28, 54, 30, 55, 30, 56, 57 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, 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 { { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 55211, 10, -4 }, { 71391, 10, -4 }, { 63301, 10, -4 }, { 80902, 10, -4 }, { 63301, 10, -4 }, { 82981, 10, -4 }, { 88334, 10, -4 }, { 92492, 10, -4 }, { 97844, 10, -4 }, { 99923, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 109434, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 58949, 10, -4 }, { 52237, 10, -4 }, { 74366, 10, -4 }, { 67653, 10, -4 }, { 49547, 10, -4 }, { 52111, 10, -4 }, { 78374, 10, -4 }, { 87044, 10, -4 }, { 49272, 10, -4 }, { 93781, 10, -4 }, { 102452, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 107518, 10, -4 }, { 11533, 10, -3 }, { 11135, 10, -3 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 40611, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 22306, 10, -4 }, { 22306, 10, -4 }, { -17694, 10, -4 }, { -32694, 10, -4 }, { 52694, 10, -4 }, { 52694, 10, -4 }, { 43184, 10, -4 }, { 43184, 10, -4 }, { 37306, 10, -4 }, { 40094, 10, -4 }, { 27306, 10, -4 }, { 30312, 10, -4 }, { 46785, 10, -4 }, { 27222, 10, -4 }, { 43695, 10, -4 }, { 33913, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { -7694, 10, -4 }, { 30823, 10, -4 }, { -22694, 10, -4 }, { -2694, 10, -4 }, { -2694, 10, -4 }, { -32694, 10, -4 }, { -37694, 10, -4 }, { -47694, 10, -4 }, { -52694, 10, -4 }, { -37694, 10, -4 }, { -47694, 10, -4 }, { 5886, 10, -3 }, { 53983, 10, -4 }, { 53983, 10, -4 }, { 5886, 10, -3 }, { 45705, 10, -4 }, { 37814, 10, -4 }, { 26163, 10, -4 }, { 52849, 10, -4 }, { 25406, 10, -4 }, { 21157, 10, -4 }, { 47843, 10, -4 }, { 10406, 10, -4 }, { 10406, 10, -4 }, { 24926, 10, -4 }, { 28907, 10, -4 }, { 3672, 10, -3 }, { -16868, 10, -4 }, { -23771, 10, -4 }, { -5794, 10, -4 }, { -5794, 10, -4 }, { -20794, 10, -4 }, { -3852, 10, -3 }, { -31618, 10, -4 }, { -50794, 10, -4 }, { -58894, 10, -4 }, { -34594, 10, -4 }, { -50794, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 10, 10, 12, 13, 14, 15, 17, 17, 18, 19, 20, 20, 26, 27, 28, 29 }, aid2 { 26, 29, 12, 13, 14, 15, 16, 16, 18, 19, 23, 24, 23, 24, 27, 28, 30, 30 } } } } } }, 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 { 585, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 7 }, { 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 '00000371E07B20000000000000000000000000000001000000003C60 8000000000000001D000001E00100000000C08C19E043EC092C81000A803357754008280203102 2008D8A13864D80820F2C0D191842008609400C8C9071888C08E40008000000000008001000000 000000000000000000'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-(p-tolyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclopent ene-1-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 "2-(4-methylphenyl)-N-[4-[2-(2-pyridinyl)ethylamino]phenyl] -1-cyclopentenecarboxamide" }, { 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-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)p henyl]cyclopentene-1-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 "2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]c yclopentene-1-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 "2-(4-methylphenyl)-N-[4-(2-pyridin-2-ylethylamino)phenyl]c yclopentene-1-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 "2-(p-tolyl)-N-[4-[2-(2-pyridyl)ethylamino]phenyl]cyclopent ene-1-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/C26H27N3O/c1-19-8-10-20(11-9-19)24-6-4-7-25(24)26 (30)29-23-14-12-22(13-15-23)28-18-16-21-5-2-3-17-27-21/h2-3,5,8-15,17,28H,4,6- 7,16,18H2,1H3,(H,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "UESGQXFSYVFKCK-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 { 49, 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 "397.215412493" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27N3O" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=C(CCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C=C1)C2=C(CCC2)C(=O)NC3=CC=C(C=C3)NCCC4=CC=CC=N4" }, { 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 { 54, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "397.215412493" } }, count { heavy-atom 30, 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 } } }