PC-Compounds ::= { { id { id cid 70583377 }, 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, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 24, 25, 26, 26, 26, 27, 27 }, aid2 { 17, 25, 8, 17, 39, 12, 25, 26, 27, 55, 56, 7, 9, 10, 28, 8, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 12, 15, 18, 40, 41, 14, 15, 21, 19, 20, 42, 17, 22, 23, 24, 43, 22, 44, 23, 45, 24, 46, 47, 48, 49, 27, 50, 51, 52, 53, 54 }, order { double, double, single, single, 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, single, single, double, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 54641, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 }, { 3422, 10, -3 }, { 4269, 10, -3 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 31951, 10, -4 }, { 57741, 10, -4 }, { 49272, 10, -4 }, { 51541, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 80622, 10, -4 }, { 85991, 10, -4 } }, y { { -356, 10, -2 }, { 394, 10, -2 }, { -356, 10, -2 }, { 394, 10, -2 }, { 594, 10, -2 }, { -606, 10, -2 }, { -506, 10, -2 }, { -456, 10, -2 }, { -656, 10, -2 }, { -656, 10, -2 }, { 244, 10, -2 }, { 294, 10, -2 }, { 94, 10, -2 }, { -6, 10, -2 }, { 144, 10, -2 }, { -206, 10, -2 }, { -306, 10, -2 }, { 294, 10, -2 }, { -56, 10, -2 }, { -56, 10, -2 }, { 144, 10, -2 }, { -156, 10, -2 }, { -156, 10, -2 }, { 244, 10, -2 }, { 444, 10, -2 }, { 444, 10, -2 }, { 544, 10, -2 }, { -668, 10, -2 }, { -44774, 10, -4 }, { -51677, 10, -4 }, { -51426, 10, -4 }, { -44523, 10, -4 }, { -60231, 10, -4 }, { -687, 10, -2 }, { -70969, 10, -4 }, { -70969, 10, -4 }, { -687, 10, -2 }, { -60231, 10, -4 }, { -325, 10, -2 }, { 23574, 10, -4 }, { 30477, 10, -4 }, { 113, 10, -2 }, { 356, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { 113, 10, -2 }, { -187, 10, -2 }, { -187, 10, -2 }, { 275, 10, -2 }, { 49769, 10, -4 }, { 475, 10, -2 }, { 39031, 10, -4 }, { 60226, 10, -4 }, { 53323, 10, -4 }, { 656, 10, -2 }, { 563, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 11, 13, 13, 14, 14, 16, 16, 18, 19, 20, 21 }, aid2 { 15, 18, 15, 21, 19, 20, 22, 23, 24, 22, 23, 24 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 472, 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 3 }, { 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 2 }, { 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 '00000371E07B30000000000000000000000000000000000000003060 00000000000000014000001E00100000000D00C19804320083C000008802215210008200002400 000888818804C80860328095119421086096008889871888C08EC0000200000000008000040000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[[(2-aminoacetyl)-methyl-amino]methyl]phenyl]-N-isope ntyl-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 "4-[3-[[(2-amino-1-oxoethyl)-methylamino]methyl]phenyl]-N-( 3-methylbutyl)benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N -(3-methylbutyl)benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[[(2-aminoacetyl)-methylamino]methyl]phenyl]-N-(3-met hylbutyl)benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[[2-azanylethanoyl(methyl)amino]methyl]phenyl]-N-(3-m ethylbutyl)benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[3-[[glycyl(methyl)amino]methyl]phenyl]-N-isoamyl-benzam ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H29N3O2/c1-16(2)11-12-24-22(27)19-9-7-18(8-10- 19)20-6-4-5-17(13-20)15-25(3)21(26)14-23/h4-10,13,16H,11-12,14-15,23H2,1-3H3,( H,24,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "SQSHCYNVZJKWRH-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 { 29, 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 "367.22597718" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H29N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "367.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCNC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)CN(C)C(=O)CN" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)CCNC(=O)C1=CC=C(C=C1)C2=CC=CC(=C2)CN(C)C(=O)CN" }, { 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 { 754, 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 "367.22597718" } }, count { heavy-atom 27, 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 } } }