PC-Compounds ::= { { id { id cid 331152 }, 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 { br, o, o, 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, 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, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 22, 9, 45, 19, 20, 13, 21, 29, 30, 11, 12, 13, 12, 15, 16, 10, 13, 14, 11, 17, 18, 31, 32, 21, 33, 34, 19, 35, 36, 20, 37, 38, 22, 39, 23, 40, 41, 42, 43, 44, 24, 23, 46, 25, 26, 27, 47, 28, 48, 29, 49, 29, 50, 51, 52, 53 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 10, bottom 13, below 14, parity any, type tetrahedral } }, 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 }, { 52369, 10, -4 }, { 87905, 10, -4 }, { 71279, 10, -4 }, { 53387, 10, -4 }, { 94916, 10, -4 }, { 55443, 10, -4 }, { 68335, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 61279, 10, -4 }, { 63543, 10, -4 }, { 71441, 10, -4 }, { 75013, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81226, 10, -4 }, { 84798, 10, -4 }, { 62515, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 70616, 10, -4 }, { 69588, 10, -4 }, { 79744, 10, -4 }, { 77688, 10, -4 }, { 87844, 10, -4 }, { 86816, 10, -4 }, { 93888, 10, -4 }, { 52411, 10, -4 }, { 58344, 10, -4 }, { 66252, 10, -4 }, { 69506, 10, -4 }, { 65303, 10, -4 }, { 71236, 10, -4 }, { 77326, 10, -4 }, { 6975, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 78914, 10, -4 }, { 8649, 10, -3 }, { 90936, 10, -4 }, { 85004, 10, -4 }, { 46307, 10, -4 }, { 23291, 10, -4 }, { 63928, 10, -4 }, { 80381, 10, -4 }, { 7705, 10, -3 }, { 93504, 10, -4 }, { 100056, 10, -4 }, { 93251, 10, -4 }, { 87721, 10, -4 } }, y { { -3039, 10, -4 }, { 4524, 10, -4 }, { -36778, 10, -4 }, { -13039, 10, -4 }, { 14902, 10, -4 }, { 34274, 10, -4 }, { -21087, 10, -4 }, { -32654, 10, -4 }, { -4992, 10, -4 }, { -8039, 10, -4 }, { -18039, 10, -4 }, { -30592, 10, -4 }, { -13039, 10, -4 }, { 872, 10, -4 }, { -42159, 10, -4 }, { -25211, 10, -4 }, { -3039, 10, -4 }, { -23039, 10, -4 }, { -44221, 10, -4 }, { -27273, 10, -4 }, { 10819, 10, -4 }, { -8039, 10, -4 }, { -18039, 10, -4 }, { 16683, 10, -4 }, { 2663, 10, -3 }, { 126, 10, -2 }, { 32494, 10, -4 }, { 18464, 10, -4 }, { 2841, 10, -3 }, { 44221, 10, -4 }, { -31465, 10, -4 }, { -36788, 10, -4 }, { -4705, 10, -4 }, { 2571, 10, -4 }, { -43033, 10, -4 }, { -48356, 10, -4 }, { -19458, 10, -4 }, { -21934, 10, -4 }, { 3161, 10, -4 }, { -29239, 10, -4 }, { -49974, 10, -4 }, { -47498, 10, -4 }, { -264, 10, -2 }, { -21076, 10, -4 }, { 5824, 10, -4 }, { -21139, 10, -4 }, { 29161, 10, -4 }, { 6432, 10, -4 }, { 38661, 10, -4 }, { 15932, 10, -4 }, { 44859, 10, -4 }, { 50388, 10, -4 }, { 43584, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 10, 10, 11, 17, 18, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 2, 11, 17, 18, 22, 23, 23, 25, 26, 27, 28, 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 { 635, 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 6 }, { 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 1 }, { 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 '00000371E07B38000010000000000000000000000001600000003C60 80000000000058014000001E0040080001AC4CE1980633C6830006008802A55250028208002522 040888014E6CE88E2636C4B59B8771286EE713D8FBB79DCDE0DEA0002010000200004000402000 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 "5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxo-ethyl]-1-(m orpholinomethyl)indolin-2-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 "5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(4- morpholinylmethyl)-2-indolone" }, { 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 "5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(mo rpholin-4-ylmethyl)indol-2-one" }, { 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 "5-bromo-3-hydroxy-3-[2-(4-methoxyphenyl)-2-oxoethyl]-1-(mo rpholin-4-ylmethyl)indol-2-one" }, { 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 "5-bromanyl-3-[2-(4-methoxyphenyl)-2-oxidanylidene-ethyl]-1 -(morpholin-4-ylmethyl)-3-oxidanyl-indol-2-one" }, { 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 "5-bromo-3-hydroxy-3-[2-keto-2-(4-methoxyphenyl)ethyl]-1-(m orpholinomethyl)oxindole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H23BrN2O5/c1-29-17-5-2-15(3-6-17)20(26)13-22(2 8)18-12-16(23)4-7-19(18)25(21(22)27)14-24-8-10-30-11-9-24/h2-7,12,28H,8-11,13- 14H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HUGSYVHEPKRMQZ-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 { 25, 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 "474.07903" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H23BrN2O5" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "475.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3)Br)N(C2=O)CN4CCOCC4)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)C(=O)CC2(C3=C(C=CC(=C3)Br)N(C2=O)CN4CCOCC4)O" }, { 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 { 793, 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 "474.07903" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }