PC-Compounds ::= { { id { id cid 10250276 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30 }, aid2 { 10, 11, 15, 5, 7, 8, 6, 9, 14, 6, 31, 32, 33, 34, 10, 35, 36, 11, 37, 38, 12, 16, 39, 40, 41, 42, 13, 17, 14, 15, 43, 18, 20, 44, 21, 45, 19, 23, 22, 26, 21, 46, 47, 24, 27, 25, 48, 25, 28, 49, 29, 50, 30, 51, 52, 53, 54, 30, 55, 56 }, order { single, single, double, 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, 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, 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, 56 }, conformers { { x { { 2, 10, 0 }, { 96871, 10, -4 }, { 39883, 10, -4 }, { 63802, 10, -4 }, { 49825, 10, -4 }, { 5386, 10, -3 }, { 33977, 10, -4 }, { 35847, 10, -4 }, { 68735, 10, -4 }, { 24036, 10, -4 }, { 25906, 10, -4 }, { 7852, 10, -3 }, { 79551, 10, -4 }, { 70473, 10, -4 }, { 88211, 10, -4 }, { 65628, 10, -4 }, { 85198, 10, -4 }, { 88211, 10, -4 }, { 96871, 10, -4 }, { 72307, 10, -4 }, { 82092, 10, -4 }, { 96871, 10, -4 }, { 79551, 10, -4 }, { 88211, 10, -4 }, { 79551, 10, -4 }, { 105811, 10, -4 }, { 105811, 10, -4 }, { 88211, 10, -4 }, { 114871, 10, -4 }, { 114871, 10, -4 }, { 55846, 10, -4 }, { 49414, 10, -4 }, { 47839, 10, -4 }, { 54271, 10, -4 }, { 32248, 10, -4 }, { 3954, 10, -3 }, { 41868, 10, -4 }, { 35436, 10, -4 }, { 18015, 10, -4 }, { 24447, 10, -4 }, { 27635, 10, -4 }, { 20343, 10, -4 }, { 69194, 10, -4 }, { 59562, 10, -4 }, { 91265, 10, -4 }, { 70381, 10, -4 }, { 86232, 10, -4 }, { 74181, 10, -4 }, { 74181, 10, -4 }, { 105739, 10, -4 }, { 105739, 10, -4 }, { 94411, 10, -4 }, { 88211, 10, -4 }, { 82011, 10, -4 }, { 120229, 10, -4 }, { 120229, 10, -4 } }, y { { 2098, 10, -4 }, { -8051, 10, -4 }, { -61, 10, -4 }, { -1137, 10, -3 }, { -1141, 10, -4 }, { -1029, 10, -3 }, { -8131, 10, -4 }, { 9088, 10, -4 }, { -20001, 10, -4 }, { -7051, 10, -4 }, { 10168, 10, -4 }, { -17938, 10, -4 }, { -8051, 10, -4 }, { -4, 10, -1 }, { -3051, 10, -4 }, { -29506, 10, -4 }, { -25381, 10, -4 }, { 6949, 10, -4 }, { 11949, 10, -4 }, { -36949, 10, -4 }, { -34887, 10, -4 }, { 21949, 10, -4 }, { 11949, 10, -4 }, { 26949, 10, -4 }, { 21949, 10, -4 }, { 6602, 10, -4 }, { 27295, 10, -4 }, { 36949, 10, -4 }, { 11741, 10, -4 }, { 22157, 10, -4 }, { 338, 10, -4 }, { 5045, 10, -4 }, { -1177, 10, -3 }, { -16477, 10, -4 }, { -14085, 10, -4 }, { -10868, 10, -4 }, { 10567, 10, -4 }, { 15274, 10, -4 }, { -853, 10, -3 }, { -13238, 10, -4 }, { 16122, 10, -4 }, { 12905, 10, -4 }, { 2067, 10, -4 }, { -30784, 10, -4 }, { -24103, 10, -4 }, { -42842, 10, -4 }, { -39501, 10, -4 }, { 8849, 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 { 4, 4, 9, 9, 12, 12, 13, 16, 17, 18, 18, 19, 19, 20, 22, 22, 23, 24, 26, 27, 29 }, aid2 { 9, 14, 12, 16, 13, 17, 14, 20, 21, 19, 23, 22, 26, 21, 24, 27, 25, 25, 29, 30, 30 } } } } } }, 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 { 59, 10, 1 } }, { 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 3 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 C1000000000058C1F400001E00000000000C0CE19E063EC0F30C1400A803B47744008280203502 2008D8213864D80A60FAC09591972188608000D8C9C71C88C08EC0000200001200008000040000 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)-[1-(2-morpholinoethyl)indol-3-yl]met hanone" }, { 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)-[1-[2-(4-morpholinyl)ethyl]-3-in dolyl]methanone" }, { 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)-[1-(2-morpholin-4-ylethyl)indol- 3-yl]methanone" }, { 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)-[1-(2-morpholin-4-ylethyl)indol- 3-yl]methanone" }, { 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)-[1-(2-morpholin-4-ylethyl)indol- 3-yl]methanone" }, { 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 "(4-methyl-1-naphthyl)-[1-(2-morpholinoethyl)indol-3-yl]met hanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H26N2O2/c1-19-10-11-23(21-7-3-2-6-20(19)21)26( 29)24-18-28(25-9-5-4-8-22(24)25)13-12-27-14-16-30-17-15-27/h2-11,18H,12-17H2,1 H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ICKWPPYMDARCKJ-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 { 46, 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 "398.199428076" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H26N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC=C(C2=CC=CC=C12)C(=O)C3=CN(C4=CC=CC=C43)CCN5CCOCC5" }, { 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 { 345, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "398.199428076" } }, 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 } } }