PC-Compounds ::= { { id { id cid 70582604 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 24, 8, 22, 23, 18, 24, 48, 25, 29, 26, 53, 54, 8, 10, 12, 31, 32, 10, 11, 13, 33, 15, 16, 17, 34, 17, 35, 20, 21, 24, 20, 36, 21, 37, 38, 19, 39, 40, 25, 41, 42, 43, 44, 26, 45, 46, 47, 27, 49, 50, 28, 51, 30, 52, 30, 55, 56 }, order { double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, 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 }, conformers { { x { { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 31951, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 80622, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 469, 10, -2 }, { -281, 10, -2 }, { 469, 10, -2 }, { -281, 10, -2 }, { -581, 10, -2 }, { 669, 10, -2 }, { 319, 10, -2 }, { 369, 10, -2 }, { 169, 10, -2 }, { 219, 10, -2 }, { 69, 10, -2 }, { 369, 10, -2 }, { 219, 10, -2 }, { -131, 10, -2 }, { 19, 10, -2 }, { 19, 10, -2 }, { 319, 10, -2 }, { -381, 10, -2 }, { -431, 10, -2 }, { -81, 10, -2 }, { -81, 10, -2 }, { 519, 10, -2 }, { 519, 10, -2 }, { -231, 10, -2 }, { -531, 10, -2 }, { 619, 10, -2 }, { -581, 10, -2 }, { -681, 10, -2 }, { -681, 10, -2 }, { -731, 10, -2 }, { 31074, 10, -4 }, { 37977, 10, -4 }, { 188, 10, -2 }, { 431, 10, -2 }, { 188, 10, -2 }, { 5, 10, -1 }, { 5, 10, -1 }, { 35, 10, -1 }, { -43926, 10, -4 }, { -37023, 10, -4 }, { -37274, 10, -4 }, { -44177, 10, -4 }, { -112, 10, -2 }, { -112, 10, -2 }, { 57269, 10, -4 }, { 55, 10, -1 }, { 46531, 10, -4 }, { -25, 10, -1 }, { 67726, 10, -4 }, { 60823, 10, -4 }, { -55, 10, -1 }, { -712, 10, -2 }, { 731, 10, -2 }, { 638, 10, -2 }, { -712, 10, -2 }, { -793, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 9, 9, 11, 11, 12, 13, 14, 14, 15, 16, 25, 27, 28, 29 }, aid2 { 25, 29, 10, 12, 10, 13, 15, 16, 17, 17, 20, 21, 20, 21, 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 { 547, 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 8 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C08C19E043E8093C81000A803357754008280203502 2008D8A1B864D80860F2C0D591942108609600C8C9871888C08EC0000200000000008000040000 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 "4-[3-[[(2-aminoacetyl)-methyl-amino]methyl]phenyl]-N-[2-(2 -pyridyl)ethyl]benzamide" }, { 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 "4-[3-[[(2-amino-1-oxoethyl)-methylamino]methyl]phenyl]-N-[ 2-(2-pyridinyl)ethyl]benzamide" }, { 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 "4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N -(2-pyridin-2-ylethyl)benzamide" }, { 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 "4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N-(2-pyr idin-2-ylethyl)benzamide" }, { 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 "4-[3-[[2-azanylethanoyl(methyl)amino]methyl]phenyl]-N-(2-p yridin-2-ylethyl)benzamide" }, { 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 "4-[3-[[glycyl(methyl)amino]methyl]phenyl]-N-[2-(2-pyridyl) ethyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H26N4O2/c1-28(23(29)16-25)17-18-5-4-6-21(15-18 )19-8-10-20(11-9-19)24(30)27-14-12-22-7-2-3-13-26-22/h2-11,13,15H,12,14,16-17, 25H2,1H3,(H,27,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DUAJUCDTLNYWLP-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 { 21, 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 "402.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC1=CC(=CC=C1)C2=CC=C(C=C2)C(=O)NCCC3=CC=CC=N3)C(=O)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC1=CC(=CC=C1)C2=CC=C(C=C2)C(=O)NCCC3=CC=CC=N3)C(=O)CN" }, { 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 { 883, 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 "402.20557608" } }, 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 } } }