PC-Compounds ::= { { id { id cid 9868699 }, 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 }, element { br, o, 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, 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, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 21, 15, 16, 20, 28, 29, 7, 9, 10, 8, 11, 12, 8, 30, 31, 32, 33, 15, 34, 35, 16, 36, 37, 13, 18, 14, 17, 14, 19, 20, 38, 39, 40, 41, 42, 43, 44, 21, 45, 22, 46, 23, 22, 47, 24, 25, 26, 48, 27, 49, 28, 50, 28, 51, 52, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, 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 }, conformers { { x { { 2, 10, 0 }, { 61191, 10, -4 }, { 51871, 10, -4 }, { 9769, 10, -3 }, { 54978, 10, -4 }, { 55443, 10, -4 }, { 51871, 10, -4 }, { 5855, 10, -3 }, { 64763, 10, -4 }, { 48299, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 45981, 10, -4 }, { 55443, 10, -4 }, { 6787, 10, -3 }, { 51406, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5855, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 68335, 10, -4 }, { 75013, 10, -4 }, { 71441, 10, -4 }, { 84798, 10, -4 }, { 81226, 10, -4 }, { 87905, 10, -4 }, { 100796, 10, -4 }, { 48046, 10, -4 }, { 46402, 10, -4 }, { 62375, 10, -4 }, { 64019, 10, -4 }, { 70901, 10, -4 }, { 64968, 10, -4 }, { 44474, 10, -4 }, { 4283, 10, -3 }, { 71695, 10, -4 }, { 73339, 10, -4 }, { 45268, 10, -4 }, { 512, 10, -2 }, { 71279, 10, -4 }, { 77479, 10, -4 }, { 71279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 73087, 10, -4 }, { 67301, 10, -4 }, { 88939, 10, -4 }, { 83152, 10, -4 }, { 10669, 10, -3 }, { 102723, 10, -4 }, { 94903, 10, -4 } }, y { { -898, 10, -4 }, { -44409, 10, -4 }, { 34098, 10, -4 }, { 34904, 10, -4 }, { -25398, 10, -4 }, { 1055, 10, -4 }, { -15893, 10, -4 }, { -845, 10, -3 }, { -27461, 10, -4 }, { -32841, 10, -4 }, { 4102, 10, -4 }, { 9102, 10, -4 }, { 14102, 10, -4 }, { 1715, 10, -3 }, { -36966, 10, -4 }, { -42347, 10, -4 }, { 9102, 10, -4 }, { -898, 10, -4 }, { 19102, 10, -4 }, { 26655, 10, -4 }, { 4102, 10, -4 }, { 14102, 10, -4 }, { 28717, 10, -4 }, { 21274, 10, -4 }, { 38222, 10, -4 }, { 23336, 10, -4 }, { 40284, 10, -4 }, { 32841, 10, -4 }, { 44409, 10, -4 }, { -11014, 10, -4 }, { -18813, 10, -4 }, { -13329, 10, -4 }, { -553, 10, -3 }, { -26587, 10, -4 }, { -21264, 10, -4 }, { -27962, 10, -4 }, { -35762, 10, -4 }, { -41845, 10, -4 }, { -34046, 10, -4 }, { -4322, 10, -3 }, { -48543, 10, -4 }, { 2902, 10, -4 }, { 9102, 10, -4 }, { 15302, 10, -4 }, { -7098, 10, -4 }, { 25302, 10, -4 }, { 17202, 10, -4 }, { 15381, 10, -4 }, { 42837, 10, -4 }, { 18722, 10, -4 }, { 46178, 10, -4 }, { 42483, 10, -4 }, { 50302, 10, -4 }, { 46335, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 11, 11, 12, 13, 13, 18, 19, 21, 23, 23, 24, 25, 26, 27 }, aid2 { 11, 12, 13, 18, 14, 14, 19, 21, 22, 22, 24, 25, 26, 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 { 548, 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 4 }, { 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 '00000371E07B30000010000000000000000000000001600000003C60 8000000000005801F400001E0040000001AC0CE19E0632C6F30C1400A803A47244008288202522 2408D8213E6CF80E66FAC4B59B9731A864C011D8EBD79CCCE0CEA2000000010200004400000002 040000000000000000'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 "[6-bromo-2-methyl-1-(2-morpholinoethyl)indol-3-yl]-(4-meth oxyphenyl)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 "[6-bromo-2-methyl-1-[2-(4-morpholinyl)ethyl]-3-indolyl]-(4 -methoxyphenyl)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 "[6-bromo-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4- methoxyphenyl)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 "[6-bromo-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4- methoxyphenyl)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 "[6-bromanyl-2-methyl-1-(2-morpholin-4-ylethyl)indol-3-yl]- (4-methoxyphenyl)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 "[6-bromo-2-methyl-1-(2-morpholinoethyl)indol-3-yl]-(4-meth oxyphenyl)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/C23H25BrN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17 )20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "DUYGSAPQVOBOCS-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "456.10486" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H25BrN2O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)Br)C(=O)C4=CC=C(C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C2=C(N1CCN3CCOCC3)C=C(C=C2)Br)C(=O)C4=CC=C(C=C4)OC" }, { 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 { 437, 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 "456.10486" } }, 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 } } }