PC-Compounds ::= { { id { id cid 70204852 }, 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, 71, 72 }, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 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, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 14, 17, 18, 26, 18, 20, 31, 12, 13, 15, 24, 25, 55, 23, 29, 24, 29, 10, 11, 14, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 45, 46, 47, 16, 48, 49, 18, 50, 51, 19, 20, 21, 52, 22, 23, 24, 23, 53, 27, 28, 54, 30, 56, 57, 32, 33, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 34, 68, 35, 69, 36, 70, 36, 71, 72 }, order { single, single, single, single, double, 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, double, double, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 25, above 6, top 27, bottom 28, below 54, 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, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72 }, conformers { { x { { 97942, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 132747, 10, -4 }, { 132862, 10, -4 }, { 141923, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 45981, 10, -4 }, { 115263, 10, -4 }, { 106603, 10, -4 }, { 123923, 10, -4 }, { 115263, 10, -4 }, { 123923, 10, -4 }, { 132862, 10, -4 }, { 141349, 10, -4 }, { 2866, 10, -3 }, { 141233, 10, -4 }, { 150066, 10, -4 }, { 141923, 10, -4 }, { 2, 10, 0 }, { 97942, 10, -4 }, { 149835, 10, -4 }, { 132516, 10, -4 }, { 149719, 10, -4 }, { 1324, 10, -2 }, { 141002, 10, -4 }, { 94651, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 100063, 10, -4 }, { 104048, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 115263, 10, -4 }, { 115263, 10, -4 }, { 14142, 10, -3 }, { 127342, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 153104, 10, -4 }, { 155471, 10, -4 }, { 147028, 10, -4 }, { 147281, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 15524, 10, -3 }, { 127182, 10, -4 }, { 155052, 10, -4 }, { 126995, 10, -4 }, { 14093, 10, -3 } }, y { { 7722, 10, -4 }, { -17278, 10, -4 }, { -32278, 10, -4 }, { 27722, 10, -4 }, { -17278, 10, -4 }, { -2624, 10, -4 }, { 28068, 10, -4 }, { 12514, 10, -4 }, { -7278, 10, -4 }, { -17278, 10, -4 }, { -2278, 10, -4 }, { -22278, 10, -4 }, { -7278, 10, -4 }, { -2278, 10, -4 }, { -22278, 10, -4 }, { -17278, 10, -4 }, { 12722, 10, -4 }, { -22278, 10, -4 }, { 7722, 10, -4 }, { 22722, 10, -4 }, { 12722, 10, -4 }, { 27722, 10, -4 }, { 22722, 10, -4 }, { 7375, 10, -4 }, { -7724, 10, -4 }, { -22278, 10, -4 }, { -17723, 10, -4 }, { -2824, 10, -4 }, { 2293, 10, -3 }, { -17278, 10, -4 }, { 37722, 10, -4 }, { -22823, 10, -4 }, { -22623, 10, -4 }, { -32822, 10, -4 }, { -32622, 10, -4 }, { -37722, 10, -4 }, { -10378, 10, -4 }, { -23104, 10, -4 }, { -16202, 10, -4 }, { 2471, 10, -4 }, { 2471, 10, -4 }, { -27028, 10, -4 }, { -27028, 10, -4 }, { -1452, 10, -4 }, { -8355, 10, -4 }, { -8104, 10, -4 }, { -1202, 10, -4 }, { -27028, 10, -4 }, { -27028, 10, -4 }, { -12529, 10, -4 }, { -12529, 10, -4 }, { 1522, 10, -4 }, { 33922, 10, -4 }, { -1524, 10, -4 }, { -5662, 10, -4 }, { -27028, 10, -4 }, { -27028, 10, -4 }, { -8229, 10, -4 }, { 213, 10, -4 }, { 258, 10, -3 }, { 26051, 10, -4 }, { -11909, 10, -4 }, { -14178, 10, -4 }, { -22648, 10, -4 }, { 37722, 10, -4 }, { 43922, 10, -4 }, { 37722, 10, -4 }, { -19785, 10, -4 }, { -19461, 10, -4 }, { -35984, 10, -4 }, { -3566, 10, -3 }, { -43922, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 17, 17, 19, 20, 21, 21, 22, 25, 27, 27, 32, 33, 34, 35 }, aid2 { 23, 29, 24, 29, 19, 20, 21, 22, 23, 24, 23, 28, 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 { 654, 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 "2021.05.07" }, 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 12 }, { 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 81000000000000B1F400001E00100000000D2CE19E0637FEF7C81400A80326F36C008288293122 A009D8A13EEC988D2EAAC4F9DB863C2AEED01BCAE827B0D0930E20400102000240004080020400 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 "ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]-1-piperidyl ]propanoate" }, { 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 "3-[4-[[7-methoxy-4-(1-phenylethylamino)-6-quinazolinyl]oxy methyl]-1-piperidinyl]propanoic acid ethyl ester" }, { 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 "ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1- yl]propanoate" }, { 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 "ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1- yl]propanoate" }, { 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 "ethyl 3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxymethyl]piperidin-1- yl]propanoate" }, { 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 "3-[4-[[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxy methyl]piperidino]propionic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C28H36N4O4/c1-4-35-27(33)12-15-32-13-10-21(11-14- 32)18-36-26-16-23-24(17-25(26)34-3)29-19-30-28(23)31-20(2)22-8-6-5-7-9-22/h5-9 ,16-17,19-21H,4,10-15,18H2,1-3H3,(H,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XFEIZABUCUEEKI-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 47, 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 "492.27365564" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H36N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "492.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CCN1CCC(CC1)COC2=C(C=C3C(=C2)C(=NC=N3)NC(C)C4=CC=C C=C4)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCOC(=O)CCN1CCC(CC1)COC2=C(C=C3C(=C2)C(=NC=N3)NC(C)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 "2021.05.07" }, 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 "492.27365564" } }, count { heavy-atom 36, 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 } } }