PC-Compounds ::= { { id { id cid 70024240 }, 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, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { o, o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 16, 17, 17, 19, 20, 21, 31, 14, 15, 18, 26, 27, 58, 23, 30, 26, 30, 10, 11, 12, 13, 14, 37, 38, 15, 39, 40, 16, 41, 42, 17, 43, 44, 45, 46, 47, 48, 49, 50, 19, 51, 52, 53, 54, 21, 22, 25, 23, 55, 24, 25, 26, 56, 28, 29, 57, 32, 33, 59, 60, 61, 62, 63, 64, 65, 34, 66, 35, 67, 36, 68, 36, 69, 70 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 27, above 6, top 28, bottom 29, below 57, parity clockwise, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 106982, 10, -4 }, { 124302, 10, -4 }, { 98321, 10, -4 }, { 81001, 10, -4 }, { 106982, 10, -4 }, { 54639, 10, -4 }, { 81161, 10, -4 }, { 6316, 10, -3 }, { 106982, 10, -4 }, { 115642, 10, -4 }, { 98321, 10, -4 }, { 98321, 10, -4 }, { 115642, 10, -4 }, { 115642, 10, -4 }, { 98321, 10, -4 }, { 98321, 10, -4 }, { 115642, 10, -4 }, { 106982, 10, -4 }, { 98321, 10, -4 }, { 89661, 10, -4 }, { 81001, 10, -4 }, { 89661, 10, -4 }, { 81001, 10, -4 }, { 72341, 10, -4 }, { 72341, 10, -4 }, { 63241, 10, -4 }, { 45921, 10, -4 }, { 37319, 10, -4 }, { 45806, 10, -4 }, { 72181, 10, -4 }, { 72341, 10, -4 }, { 37435, 10, -4 }, { 28602, 10, -4 }, { 28833, 10, -4 }, { 2, 10, 0 }, { 20116, 10, -4 }, { 117762, 10, -4 }, { 121748, 10, -4 }, { 92216, 10, -4 }, { 96201, 10, -4 }, { 96201, 10, -4 }, { 92216, 10, -4 }, { 121748, 10, -4 }, { 117762, 10, -4 }, { 121748, 10, -4 }, { 117762, 10, -4 }, { 96201, 10, -4 }, { 92216, 10, -4 }, { 92216, 10, -4 }, { 96201, 10, -4 }, { 113087, 10, -4 }, { 109102, 10, -4 }, { 92216, 10, -4 }, { 96201, 10, -4 }, { 9503, 10, -3 }, { 66971, 10, -4 }, { 51254, 10, -4 }, { 5471, 10, -3 }, { 52005, 10, -4 }, { 45734, 10, -4 }, { 39606, 10, -4 }, { 72205, 10, -4 }, { 69241, 10, -4 }, { 66971, 10, -4 }, { 75441, 10, -4 }, { 4284, 10, -3 }, { 2853, 10, -3 }, { 28905, 10, -4 }, { 14595, 10, -4 }, { 14782, 10, -4 } }, y { { -50346, 10, -4 }, { -50346, 10, -4 }, { 14654, 10, -4 }, { 4654, 10, -4 }, { -10346, 10, -4 }, { 29622, 10, -4 }, { 45069, 10, -4 }, { 45138, 10, -4 }, { -30346, 10, -4 }, { -25346, 10, -4 }, { -25346, 10, -4 }, { -35346, 10, -4 }, { -35346, 10, -4 }, { -15346, 10, -4 }, { -15346, 10, -4 }, { -45346, 10, -4 }, { -45346, 10, -4 }, { -346, 10, -4 }, { 4654, 10, -4 }, { 19654, 10, -4 }, { 14654, 10, -4 }, { 29654, 10, -4 }, { 34654, 10, -4 }, { 29654, 10, -4 }, { 19654, 10, -4 }, { 34722, 10, -4 }, { 34522, 10, -4 }, { 29422, 10, -4 }, { 44521, 10, -4 }, { 50346, 10, -4 }, { -346, 10, -4 }, { 19423, 10, -4 }, { 34322, 10, -4 }, { 14323, 10, -4 }, { 29222, 10, -4 }, { 19222, 10, -4 }, { -31172, 10, -4 }, { -2427, 10, -3 }, { -2427, 10, -3 }, { -31172, 10, -4 }, { -2952, 10, -3 }, { -36423, 10, -4 }, { -36423, 10, -4 }, { -2952, 10, -3 }, { -16423, 10, -4 }, { -952, 10, -3 }, { -952, 10, -3 }, { -16423, 10, -4 }, { -4427, 10, -3 }, { -51172, 10, -4 }, { -1423, 10, -4 }, { 548, 10, -3 }, { 573, 10, -3 }, { -1172, 10, -4 }, { 32754, 10, -4 }, { 16554, 10, -4 }, { 37684, 10, -4 }, { 23423, 10, -4 }, { 44593, 10, -4 }, { 50721, 10, -4 }, { 4445, 10, -3 }, { 56546, 10, -4 }, { 5023, 10, -4 }, { -3446, 10, -4 }, { -5716, 10, -4 }, { 16385, 10, -4 }, { 40521, 10, -4 }, { 8123, 10, -4 }, { 3226, 10, -3 }, { 16061, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 20, 20, 21, 22, 23, 24, 24, 27, 28, 28, 32, 33, 34, 35 }, aid2 { 23, 30, 26, 30, 21, 22, 25, 23, 24, 25, 26, 6, 32, 33, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 71, 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 "2021.05.07" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 8 }, { 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 "2021.05.07" }, value binary '00000371F07BB8000000000000000000000000000000000000003C78 91020000000000B1F400001E00100000000E2CE19E0637FEF7C81400A80326F36C008288293122 A009D8A13EEC988F2EB2C4F9DB873C2AEED01BDAE827B8D5930F20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7- yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-[[6-methoxy-4-[[(1R)-1-phenylethyl]amino]-7-quinazoli nyl]oxy]ethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinaz olin-7-yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7- yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7- yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "9-[2-[6-methoxy-4-[[(1R)-1-phenylethyl]amino]quinazolin-7- yl]oxyethyl]-3-oxa-9-azaspiro[5.5]undecan-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H34N4O4/c1-20(21-6-4-3-5-7-21)31-27-22-16-24(3 4-2)25(17-23(22)29-19-30-27)35-15-13-32-11-8-28(9-12-32)10-14-36-26(33)18-28/h 3-7,16-17,19-20H,8-15,18H2,1-2H3,(H,29,30,31)/t20-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QBHSBDPQPWFMKX-HXUWFJFHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 43, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.25800558" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H34N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC=CC=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OCCN4CCC5(CC4)CCO C(=O)C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[C@H](C1=CC=CC=C1)NC2=NC=NC3=CC(=C(C=C32)OC)OCCN4CCC5(CC4 )CCOC(=O)C5" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 858, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.25800558" } }, count { heavy-atom 36, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }