PC-Compounds ::= { { id { id cid 10983327 }, 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, 57, 58 }, element { cl, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 22, 23, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 30, 15, 22, 31, 24, 32, 10, 11, 14, 12, 13, 15, 15, 18, 41, 14, 23, 17, 23, 12, 33, 34, 13, 35, 36, 37, 38, 39, 40, 16, 17, 19, 21, 20, 42, 43, 22, 44, 25, 45, 46, 24, 47, 24, 48, 26, 27, 28, 49, 29, 50, 30, 51, 30, 52, 53, 54, 55, 56, 57, 58 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, 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, 55, 56, 57, 58 }, conformers { { x { { 79744, 10, -4 }, { 544, 10, -2 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 63233, 10, -4 }, { 7172, 10, -3 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 72067, 10, -4 }, { 54747, 10, -4 }, { 71951, 10, -4 }, { 54632, 10, -4 }, { 6358, 10, -3 }, { 63118, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 71604, 10, -4 }, { 45981, 10, -4 }, { 80206, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 3732, 10, -3 }, { 8009, 10, -3 }, { 88692, 10, -4 }, { 71373, 10, -4 }, { 88577, 10, -4 }, { 71257, 10, -4 }, { 79859, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 77125, 10, -4 }, { 65511, 10, -4 }, { 69416, 10, -4 }, { 45981, 10, -4 }, { 86299, 10, -4 }, { 82394, 10, -4 }, { 45981, 10, -4 }, { 77998, 10, -4 }, { 94097, 10, -4 }, { 6604, 10, -3 }, { 9391, 10, -3 }, { 65852, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -6527, 10, -3 }, { -9973, 10, -4 }, { 3527, 10, -3 }, { 5527, 10, -3 }, { 24924, 10, -4 }, { 4926, 10, -4 }, { -10174, 10, -4 }, { 40062, 10, -4 }, { 55617, 10, -4 }, { 19824, 10, -4 }, { 20025, 10, -4 }, { 9825, 10, -4 }, { 10025, 10, -4 }, { 34924, 10, -4 }, { -5074, 10, -4 }, { 4027, 10, -3 }, { 5027, 10, -3 }, { -20173, 10, -4 }, { 3527, 10, -3 }, { -25273, 10, -4 }, { 5527, 10, -3 }, { 4027, 10, -3 }, { 50478, 10, -4 }, { 5027, 10, -3 }, { -35272, 10, -4 }, { -40372, 10, -4 }, { -40172, 10, -4 }, { -50371, 10, -4 }, { -50171, 10, -4 }, { -55271, 10, -4 }, { 4027, 10, -3 }, { 6527, 10, -3 }, { 18677, 10, -4 }, { 25626, 10, -4 }, { 25875, 10, -4 }, { 19019, 10, -4 }, { 3975, 10, -4 }, { 10831, 10, -4 }, { 11172, 10, -4 }, { 4224, 10, -4 }, { -7136, 10, -4 }, { -19026, 10, -4 }, { -25974, 10, -4 }, { 2907, 10, -3 }, { -2642, 10, -3 }, { -19472, 10, -4 }, { 6147, 10, -3 }, { 53599, 10, -4 }, { -37334, 10, -4 }, { -3701, 10, -3 }, { -53533, 10, -4 }, { -53209, 10, -4 }, { 4564, 10, -3 }, { 4337, 10, -3 }, { 34901, 10, -4 }, { 6527, 10, -3 }, { 7147, 10, -3 }, { 6527, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 14, 16, 16, 17, 19, 21, 22, 25, 25, 26, 27, 28, 29 }, aid2 { 14, 23, 17, 23, 16, 17, 19, 21, 22, 24, 24, 26, 27, 28, 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 { 598, 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C0EC19E2637F6F7C81400A803266374008288293127 A009D8A03EEE988D6EA2C5FBDB94342A6ED61BCAE827B0D0930E24400102000240004880020400 048000000000000000'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 "N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-y l)piperazine-1-carboxamide" }, { 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 "N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxy-4-quinazoliny l)-1-piperazinecarboxamide" }, { 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 "N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazo lin-4-yl)piperazine-1-carboxamide" }, { 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 "N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-y l)piperazine-1-carboxamide" }, { 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 "N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-y l)piperazine-1-carboxamide" }, { 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 "N-[2-(4-chlorophenyl)ethyl]-4-(6,7-dimethoxyquinazolin-4-y l)piperazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H26ClN5O3/c1-31-20-13-18-19(14-21(20)32-2)26-1 5-27-22(18)28-9-11-29(12-10-28)23(30)25-8-7-16-3-5-17(24)6-4-16/h3-6,13-15H,7- 12H2,1-2H3,(H,25,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RXHOYSVJBBFAPF-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 { 36, 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 "455.1724174" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H26ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "455.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NCCC4=CC=C(C=C4)C l)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NCCC4=CC=C(C=C4)C l)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 { 798, 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 "455.1724174" } }, count { heavy-atom 32, 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 } } }