PC-Compounds ::= { { id { id cid 45267820 }, 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 }, element { o, 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, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 10, 3, 4, 5, 8, 29, 30, 6, 11, 7, 12, 7, 10, 13, 9, 31, 32, 14, 33, 34, 15, 35, 36, 37, 17, 38, 18, 39, 22, 40, 41, 16, 20, 19, 24, 18, 42, 43, 21, 25, 23, 44, 23, 26, 45, 46, 47, 48, 27, 49, 28, 50, 51, 52, 53, 28, 54, 55 }, order { double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 94706, 10, -4 }, { 61636, 10, -4 }, { 51695, 10, -4 }, { 68307, 10, -4 }, { 66569, 10, -4 }, { 77385, 10, -4 }, { 76354, 10, -4 }, { 45789, 10, -4 }, { 35847, 10, -4 }, { 86045, 10, -4 }, { 66245, 10, -4 }, { 63463, 10, -4 }, { 83033, 10, -4 }, { 29942, 10, -4 }, { 86045, 10, -4 }, { 94706, 10, -4 }, { 70141, 10, -4 }, { 79926, 10, -4 }, { 94706, 10, -4 }, { 77385, 10, -4 }, { 86045, 10, -4 }, { 2, 10, 0 }, { 77385, 10, -4 }, { 103645, 10, -4 }, { 103645, 10, -4 }, { 86045, 10, -4 }, { 112706, 10, -4 }, { 112706, 10, -4 }, { 53424, 10, -4 }, { 46132, 10, -4 }, { 44059, 10, -4 }, { 51352, 10, -4 }, { 37577, 10, -4 }, { 30284, 10, -4 }, { 72312, 10, -4 }, { 64966, 10, -4 }, { 60178, 10, -4 }, { 57396, 10, -4 }, { 891, 10, -2 }, { 28212, 10, -4 }, { 35505, 10, -4 }, { 68215, 10, -4 }, { 84067, 10, -4 }, { 72016, 10, -4 }, { 20669, 10, -4 }, { 13836, 10, -4 }, { 19331, 10, -4 }, { 72016, 10, -4 }, { 103573, 10, -4 }, { 103573, 10, -4 }, { 92245, 10, -4 }, { 86045, 10, -4 }, { 79845, 10, -4 }, { 118063, 10, -4 }, { 118063, 10, -4 } }, y { { -8051, 10, -4 }, { -1137, 10, -3 }, { -1029, 10, -3 }, { -4, 10, -1 }, { -20001, 10, -4 }, { -8051, 10, -4 }, { -17938, 10, -4 }, { -1836, 10, -3 }, { -17281, 10, -4 }, { -3051, 10, -4 }, { 5785, 10, -4 }, { -29506, 10, -4 }, { -25381, 10, -4 }, { -2535, 10, -3 }, { 6949, 10, -4 }, { 11949, 10, -4 }, { -36949, 10, -4 }, { -34887, 10, -4 }, { 21949, 10, -4 }, { 11949, 10, -4 }, { 26949, 10, -4 }, { -24271, 10, -4 }, { 21949, 10, -4 }, { 6602, 10, -4 }, { 27295, 10, -4 }, { 36949, 10, -4 }, { 11741, 10, -4 }, { 22157, 10, -4 }, { -4337, 10, -4 }, { -7553, 10, -4 }, { -24314, 10, -4 }, { -21098, 10, -4 }, { -11327, 10, -4 }, { -14543, 10, -4 }, { 7064, 10, -4 }, { 11852, 10, -4 }, { 4506, 10, -4 }, { -30784, 10, -4 }, { -24103, 10, -4 }, { -31304, 10, -4 }, { -28088, 10, -4 }, { -42842, 10, -4 }, { -39501, 10, -4 }, { 8849, 10, -4 }, { -18107, 10, -4 }, { -23601, 10, -4 }, { -30434, 10, -4 }, { 25049, 10, -4 }, { 403, 10, -4 }, { 33495, 10, -4 }, { 36949, 10, -4 }, { 43149, 10, -4 }, { 36949, 10, -4 }, { 862, 10, -3 }, { 25278, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 5, 5, 6, 7, 12, 13, 15, 15, 16, 16, 17, 19, 19, 20, 21, 24, 25, 27 }, aid2 { 4, 5, 6, 7, 12, 7, 13, 17, 18, 16, 20, 19, 24, 18, 21, 25, 23, 23, 27, 28, 28 } } } } } }, 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 { 531, 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 1 }, { 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 0 }, { 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 6 }, { 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 '00000371E07A20000000000000000000000000000001600000003060 C0000000000058C1F400001E00000000000C0CC19E0432C0F30C1000A803A47244008280202502 2008D8213864D80820FAC09591842188608000C8C9C71C88C08EC0000200001200008000040000 240000000000000000'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-methyl-1-naphthyl)-(2-methyl-1-pentyl-indol-3-yl)methan one" }, { 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-methyl-1-naphthalenyl)-(2-methyl-1-pentyl-3-indolyl)met hanone" }, { 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-methylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)met hanone" }, { 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-methylnaphthalen-1-yl)-(2-methyl-1-pentylindol-3-yl)met hanone" }, { 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-methylnaphthalen-1-yl)-(2-methyl-1-pentyl-indol-3-yl)me thanone" }, { 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 "(1-amyl-2-methyl-indol-3-yl)-(4-methyl-1-naphthyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H27NO/c1-4-5-10-17-27-19(3)25(23-13-8-9-14-24( 23)27)26(28)22-16-15-18(2)20-11-6-7-12-21(20)22/h6-9,11-16H,4-5,10,17H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JTJAMXUOXJGSCW-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 { 71, 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 "369.209264485" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H27NO" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "369.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCN1C(=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)C)C" }, { 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 { 22, 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 "369.209264485" } }, count { heavy-atom 28, 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 } } }