PC-Compounds ::= { { id { id cid 60323506 }, 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 }, 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, 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, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 5, 12, 13, 9, 11, 19, 8, 10, 35, 6, 7, 27, 8, 28, 29, 30, 31, 32, 10, 17, 18, 14, 33, 34, 15, 36, 16, 37, 22, 23, 16, 38, 39, 20, 40, 21, 41, 42, 43, 44, 21, 45, 46, 24, 47, 25, 48, 26, 49, 26, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 2, top 6, bottom 7, below 27, parity any, type tetrahedral } }, 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 }, conformers { { x { { 89282, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 97372, 10, -4 }, { 81192, 10, -4 }, { 3732, 10, -3 }, { 94282, 10, -4 }, { 84282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 94651, 10, -4 }, { 78501, 10, -4 }, { 74516, 10, -4 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 41996, 10, -4 }, { 49966, 10, -4 }, { 66592, 10, -4 }, { 103269, 10, -4 }, { 75295, 10, -4 }, { 97926, 10, -4 }, { 80638, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 60841, 10, -4 }, { 54641, 10, -4 }, { 48441, 10, -4 }, { 71962, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -7694, 10, -4 }, { 22306, 10, -4 }, { -17694, 10, -4 }, { -7694, 10, -4 }, { 12306, 10, -4 }, { 7306, 10, -4 }, { 7306, 10, -4 }, { -2694, 10, -4 }, { -22694, 10, -4 }, { -17694, 10, -4 }, { -22694, 10, -4 }, { 28184, 10, -4 }, { 28184, 10, -4 }, { -17694, 10, -4 }, { 37694, 10, -4 }, { 37694, 10, -4 }, { -32694, 10, -4 }, { -22694, 10, -4 }, { -7694, 10, -4 }, { -37694, 10, -4 }, { -32694, 10, -4 }, { -7694, 10, -4 }, { -22694, 10, -4 }, { -2694, 10, -4 }, { -17694, 10, -4 }, { -7694, 10, -4 }, { 15406, 10, -4 }, { 13132, 10, -4 }, { 6229, 10, -4 }, { 1936, 10, -4 }, { 4206, 10, -4 }, { 12675, 10, -4 }, { -27444, 10, -4 }, { -27444, 10, -4 }, { -4594, 10, -4 }, { 26268, 10, -4 }, { 26268, 10, -4 }, { 4271, 10, -3 }, { 4271, 10, -3 }, { -35794, 10, -4 }, { -19594, 10, -4 }, { -7694, 10, -4 }, { -1494, 10, -4 }, { -7694, 10, -4 }, { -43894, 10, -4 }, { -35794, 10, -4 }, { -4594, 10, -4 }, { -28894, 10, -4 }, { 3506, 10, -4 }, { -20794, 10, -4 }, { -4594, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 5, 9, 9, 10, 12, 13, 14, 14, 15, 17, 18, 20, 22, 23, 24, 25 }, aid2 { 12, 13, 7, 10, 17, 18, 15, 16, 22, 23, 16, 20, 21, 21, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 429, 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 "2021.05.07" }, 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 "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B20000000000000000000000000000001600000003060 0000000000000001D000001E00100000000C28C19A043EC093CC1000A802357754008280203102 2008D8213874980860FAC0D191942008609400C8C8071080000E00000000000000200000000000 000040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[benzyl(methyl)amino]phenyl]-3-pyrrol-1-yl-butanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[methyl-(phenylmethyl)amino]phenyl]-3-(1-pyrrolyl)but anamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[benzyl(methyl)amino]phenyl]-3-pyrrol-1-ylbuta namide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[benzyl(methyl)amino]phenyl]-3-pyrrol-1-ylbutanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[methyl-(phenylmethyl)amino]phenyl]-3-pyrrol-1-yl-but anamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "N-[2-[benzyl(methyl)amino]phenyl]-3-pyrrol-1-yl-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25N3O/c1-18(25-14-8-9-15-25)16-22(26)23-20-12 -6-7-13-21(20)24(2)17-19-10-4-3-5-11-19/h3-15,18H,16-17H2,1-2H3,(H,23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WJWCBHYQLWDDTB-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 34, 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 "347.199762429" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "347.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC(=O)NC1=CC=CC=C1N(C)CC2=CC=CC=C2)N3C=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CC(=O)NC1=CC=CC=C1N(C)CC2=CC=CC=C2)N3C=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 373, 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 "347.199762429" } }, count { heavy-atom 26, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }