PC-Compounds ::= { { id { id cid 50978789 }, 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, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30 }, aid2 { 12, 18, 9, 16, 35, 10, 12, 38, 18, 19, 45, 20, 29, 8, 9, 15, 12, 13, 14, 11, 31, 32, 18, 33, 34, 17, 36, 17, 37, 41, 42, 43, 20, 39, 40, 44, 21, 22, 25, 23, 24, 26, 46, 27, 47, 48, 49, 50, 28, 51, 27, 52, 53, 30, 54, 30, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, 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 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 106603, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 40611, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 77331, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 49081, 10, -4 }, { 40611, 10, -4 }, { 42881, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 109703, 10, -4 }, { 4269, 10, -3 }, { 75252, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 25, 10, -2 }, { 325, 10, -2 }, { -325, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { -425, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -325, 10, -2 }, { -125, 10, -2 }, { -425, 10, -2 }, { -275, 10, -2 }, { 275, 10, -2 }, { 425, 10, -2 }, { -475, 10, -2 }, { 475, 10, -2 }, { 475, 10, -2 }, { 575, 10, -2 }, { 425, 10, -2 }, { -575, 10, -2 }, { 575, 10, -2 }, { 625, 10, -2 }, { -625, 10, -2 }, { -475, 10, -2 }, { -575, 10, -2 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { 11674, 10, -4 }, { 18577, 10, -4 }, { -294, 10, -2 }, { -144, 10, -2 }, { -387, 10, -2 }, { -6, 10, -2 }, { -48326, 10, -4 }, { -41423, 10, -4 }, { -7131, 10, -4 }, { -94, 10, -2 }, { -17869, 10, -4 }, { -306, 10, -2 }, { 294, 10, -2 }, { 444, 10, -2 }, { 606, 10, -2 }, { 37131, 10, -4 }, { 394, 10, -2 }, { 47869, 10, -4 }, { -606, 10, -2 }, { 606, 10, -2 }, { 687, 10, -2 }, { -687, 10, -2 }, { -444, 10, -2 }, { -606, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 13, 14, 19, 19, 20, 21, 22, 23, 25, 26, 28, 29 }, aid2 { 20, 29, 8, 9, 13, 14, 17, 17, 21, 22, 25, 23, 26, 27, 28, 27, 30, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 555, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB0000000000000000000000000000000000000003C60 8000000000000001D000001E00100000000C08C19E043EC092C81000A803357754008280203502 2008D8A13864D80860FAC0D591942108609600C8C9871C88808E80000040001200000000008000 240000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-N-[3-(2-methylanilino)-3-oxo-propyl]-3-(2-pyridyl methylamino)benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-N-[3-(2-methylanilino)-3-oxopropyl]-3-(2-pyridiny lmethylamino)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-N-[3-(2-methylanilino)-3-oxopropyl]-3-(pyr idin-2-ylmethylamino)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-N-[3-(2-methylanilino)-3-oxopropyl]-3-(pyridin-2- ylmethylamino)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-methyl-N-[3-[(2-methylphenyl)amino]-3-oxidanylidene-prop yl]-3-(pyridin-2-ylmethylamino)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[3-keto-3-(o-toluidino)propyl]-2-methyl-3-(2-pyridylmeth ylamino)benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C24H26N4O2/c1-17-8-3-4-11-21(17)28-23(29)13-15-26 -24(30)20-10-7-12-22(18(20)2)27-16-19-9-5-6-14-25-19/h3-12,14,27H,13,15-16H2,1 -2H3,(H,26,30)(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "UIDBOXLUHIUPDX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 32, 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 "402.20557608" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C24H26N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1NC(=O)CCNC(=O)C2=C(C(=CC=C2)NCC3=CC=CC=N3)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=CC=CC=C1NC(=O)CCNC(=O)C2=C(C(=CC=C2)NCC3=CC=CC=N3)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 831, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, 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 } } }