PC-Compounds ::= { { id { id cid 45270396 }, 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, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 10, 3, 4, 8, 5, 29, 30, 6, 13, 9, 31, 32, 7, 15, 8, 10, 33, 12, 34, 35, 11, 14, 18, 23, 36, 37, 19, 38, 16, 24, 20, 39, 17, 25, 21, 22, 21, 40, 20, 41, 42, 43, 28, 44, 45, 47, 48, 49, 26, 46, 27, 50, 27, 51, 52, 53, 54, 55 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 94706, 10, -4 }, { 61636, 10, -4 }, { 51695, 10, -4 }, { 66569, 10, -4 }, { 45789, 10, -4 }, { 76354, 10, -4 }, { 77385, 10, -4 }, { 68307, 10, -4 }, { 35847, 10, -4 }, { 86045, 10, -4 }, { 86045, 10, -4 }, { 29942, 10, -4 }, { 63463, 10, -4 }, { 94706, 10, -4 }, { 83033, 10, -4 }, { 94706, 10, -4 }, { 86045, 10, -4 }, { 77385, 10, -4 }, { 70141, 10, -4 }, { 79926, 10, -4 }, { 77385, 10, -4 }, { 86045, 10, -4 }, { 2, 10, 0 }, { 103645, 10, -4 }, { 103645, 10, -4 }, { 112706, 10, -4 }, { 112706, 10, -4 }, { 77385, 10, -4 }, { 53424, 10, -4 }, { 46132, 10, -4 }, { 44059, 10, -4 }, { 51352, 10, -4 }, { 67028, 10, -4 }, { 37577, 10, -4 }, { 30284, 10, -4 }, { 28212, 10, -4 }, { 35505, 10, -4 }, { 57396, 10, -4 }, { 891, 10, -2 }, { 72016, 10, -4 }, { 68215, 10, -4 }, { 84067, 10, -4 }, { 72016, 10, -4 }, { 92151, 10, -4 }, { 88166, 10, -4 }, { 103573, 10, -4 }, { 20669, 10, -4 }, { 13836, 10, -4 }, { 19331, 10, -4 }, { 103573, 10, -4 }, { 118063, 10, -4 }, { 118063, 10, -4 }, { 80485, 10, -4 }, { 72016, 10, -4 }, { 74285, 10, -4 } }, y { { -10551, 10, -4 }, { -1387, 10, -3 }, { -1279, 10, -3 }, { -22501, 10, -4 }, { -2086, 10, -3 }, { -20438, 10, -4 }, { -10551, 10, -4 }, { -65, 10, -2 }, { -19781, 10, -4 }, { -5551, 10, -4 }, { 4449, 10, -4 }, { -2785, 10, -3 }, { -32006, 10, -4 }, { 9449, 10, -4 }, { -27881, 10, -4 }, { 19449, 10, -4 }, { 24449, 10, -4 }, { 9449, 10, -4 }, { -39449, 10, -4 }, { -37387, 10, -4 }, { 19449, 10, -4 }, { 34449, 10, -4 }, { -26771, 10, -4 }, { 4102, 10, -4 }, { 24795, 10, -4 }, { 9241, 10, -4 }, { 19657, 10, -4 }, { 39449, 10, -4 }, { -6837, 10, -4 }, { -10053, 10, -4 }, { -26814, 10, -4 }, { -23598, 10, -4 }, { -433, 10, -4 }, { -13827, 10, -4 }, { -17043, 10, -4 }, { -33804, 10, -4 }, { -30588, 10, -4 }, { -33284, 10, -4 }, { -26603, 10, -4 }, { 6349, 10, -4 }, { -45342, 10, -4 }, { -42001, 10, -4 }, { 22549, 10, -4 }, { 33372, 10, -4 }, { 40275, 10, -4 }, { -2097, 10, -4 }, { -20607, 10, -4 }, { -26101, 10, -4 }, { -32934, 10, -4 }, { 30995, 10, -4 }, { 612, 10, -3 }, { 22778, 10, -4 }, { 44818, 10, -4 }, { 42549, 10, -4 }, { 3408, 10, -3 } }, 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, 4, 6, 6, 7, 11, 11, 13, 14, 14, 15, 16, 16, 17, 18, 19, 24, 25, 26 }, aid2 { 4, 8, 6, 13, 7, 15, 8, 14, 18, 19, 16, 24, 20, 17, 25, 21, 21, 20, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.04.19" }, 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 { 517, 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 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 '00000371E07A20000000000000000000000000000001600000003060 C0000000000058C1F400001E00000000000C0CC19E043EC0F30C1000A803B47744008280203502 2008D8213864D80820FAC09591842188608000C8C9C71C88C08EC0000200001200008000040000 240000000000000000'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 "(4-ethyl-1-naphthyl)-(1-pentylindol-3-yl)methanone" }, { 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 "(4-ethyl-1-naphthalenyl)-(1-pentyl-3-indolyl)methanone" }, { 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 "(4-ethylnaphthalen-1-yl)-(1-pentylindol-3-yl)methanone" }, { 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 "(4-ethylnaphthalen-1-yl)-(1-pentylindol-3-yl)methanone" }, { 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 "(4-ethylnaphthalen-1-yl)-(1-pentylindol-3-yl)methanone" }, { 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 "(1-amylindol-3-yl)-(4-ethyl-1-naphthyl)methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H27NO/c1-3-5-10-17-27-18-24(22-13-8-9-14-25(22 )27)26(28)23-16-15-19(4-2)20-11-6-7-12-21(20)23/h6-9,11-16,18H,3-5,10,17H2,1-2 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LACIUQLUNACUKC-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 { 71, 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 "369.209264485" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H27NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)CC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=C(C4=CC=CC=C43)CC" }, { 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 { 22, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, 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 } } }