PC-Compounds ::= { { id { id cid 10045570 }, 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 }, 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, 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, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 10, 11, 16, 5, 7, 8, 6, 9, 14, 6, 30, 31, 32, 33, 10, 34, 35, 11, 36, 37, 12, 15, 38, 39, 40, 41, 13, 17, 14, 16, 42, 19, 43, 18, 20, 44, 21, 23, 20, 45, 46, 22, 24, 25, 27, 26, 47, 28, 48, 26, 49, 50, 29, 51, 29, 52, 53 }, 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, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, 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 }, { 65628, 10, -4 }, { 88211, 10, -4 }, { 85198, 10, -4 }, { 88211, 10, -4 }, { 72307, 10, -4 }, { 82092, 10, -4 }, { 96871, 10, -4 }, { 96871, 10, -4 }, { 79551, 10, -4 }, { 105811, 10, -4 }, { 88211, 10, -4 }, { 79551, 10, -4 }, { 105811, 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 }, { 105739, 10, -4 }, { 88211, 10, -4 }, { 74181, 10, -4 }, { 105739, 10, -4 }, { 120229, 10, -4 }, { 120229, 10, -4 } }, y { { 6925, 10, -4 }, { -3224, 10, -4 }, { 4765, 10, -4 }, { -6544, 10, -4 }, { 3686, 10, -4 }, { -5464, 10, -4 }, { -3304, 10, -4 }, { 13915, 10, -4 }, { -15174, 10, -4 }, { -2225, 10, -4 }, { 14994, 10, -4 }, { -13112, 10, -4 }, { -3224, 10, -4 }, { 827, 10, -4 }, { -24679, 10, -4 }, { 1776, 10, -4 }, { -20555, 10, -4 }, { 11776, 10, -4 }, { -32122, 10, -4 }, { -3006, 10, -3 }, { 16776, 10, -4 }, { 26776, 10, -4 }, { 16776, 10, -4 }, { 11429, 10, -4 }, { 31776, 10, -4 }, { 26776, 10, -4 }, { 32122, 10, -4 }, { 16567, 10, -4 }, { 26984, 10, -4 }, { 5165, 10, -4 }, { 9872, 10, -4 }, { -6943, 10, -4 }, { -1165, 10, -3 }, { -9258, 10, -4 }, { -6042, 10, -4 }, { 15394, 10, -4 }, { 20101, 10, -4 }, { -3704, 10, -4 }, { -8411, 10, -4 }, { 20948, 10, -4 }, { 17732, 10, -4 }, { 6893, 10, -4 }, { -25958, 10, -4 }, { -19276, 10, -4 }, { -38015, 10, -4 }, { -34675, 10, -4 }, { 13676, 10, -4 }, { 5229, 10, -4 }, { 37976, 10, -4 }, { 29876, 10, -4 }, { 38322, 10, -4 }, { 13447, 10, -4 }, { 30104, 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, 15, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 25, 27, 28 }, aid2 { 9, 14, 12, 15, 13, 17, 14, 19, 20, 21, 23, 20, 22, 24, 25, 27, 26, 28, 26, 29, 29 } } } } } }, 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 { 561, 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 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 C1000000000058C1F400001E00000000000C0CE19E063CC0F30C1400A803B47744008280203502 2008D8213864D80A60FAC09591972188608000D8C9C71C88C08E80000200001200000000040000 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 "[1-(2-morpholinoethyl)indol-3-yl]-(1-naphthyl)methanone" }, { 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 "[1-[2-(4-morpholinyl)ethyl]-3-indolyl]-(1-naphthalenyl)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 "[1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-ylmetha none" }, { 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 "[1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-ylmetha none" }, { 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 "[1-(2-morpholin-4-ylethyl)indol-3-yl]-naphthalen-1-yl-meth anone" }, { 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-(2-morpholinoethyl)indol-3-yl]-(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/C25H24N2O2/c28-25(22-10-5-7-19-6-1-2-8-20(19)22)2 3-18-27(24-11-4-3-9-21(23)24)13-12-26-14-16-29-17-15-26/h1-11,18H,12-17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "SZWYXJHTNGJPKU-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 { 42, 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 "384.183778013" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H24N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "384.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1CCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1COCCN1CCN2C=C(C3=CC=CC=C32)C(=O)C4=CC=CC5=CC=CC=C54" }, { 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 "384.183778013" } }, count { heavy-atom 29, 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 } } }