PC-Compounds ::= { { id { id cid 69197197 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 25, 27, 27, 27, 28, 28, 29, 29, 29, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 10, 20, 18, 19, 15, 22, 31, 13, 14, 15, 15, 16, 17, 26, 27, 57, 24, 30, 26, 30, 11, 12, 37, 13, 38, 39, 14, 40, 41, 42, 43, 44, 45, 18, 46, 47, 19, 48, 49, 50, 51, 52, 53, 21, 22, 23, 54, 25, 24, 26, 25, 55, 28, 29, 56, 32, 33, 58, 59, 60, 61, 62, 63, 64, 34, 65, 35, 66, 36, 67, 36, 68, 69 }, order { single, single, 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, 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, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 27, above 7, top 28, bottom 29, below 56, 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 }, conformers { { x { { 45981, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 80785, 10, -4 }, { 80901, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80901, 10, -4 }, { 89387, 10, -4 }, { 89271, 10, -4 }, { 98105, 10, -4 }, { 89962, 10, -4 }, { 45981, 10, -4 }, { 97873, 10, -4 }, { 80554, 10, -4 }, { 97758, 10, -4 }, { 80438, 10, -4 }, { 8904, 10, -3 }, { 5135, 10, -3 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 83982, 10, -4 }, { 7538, 10, -3 }, { 101142, 10, -4 }, { 10351, 10, -3 }, { 95067, 10, -4 }, { 95319, 10, -4 }, { 52181, 10, -4 }, { 45981, 10, -4 }, { 39781, 10, -4 }, { 103278, 10, -4 }, { 75221, 10, -4 }, { 103091, 10, -4 }, { 75034, 10, -4 }, { 88969, 10, -4 } }, y { { 15, 10, -1 }, { -4, 10, 0 }, { -3, 10, 0 }, { 35, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { 4654, 10, -4 }, { 35347, 10, -4 }, { 19792, 10, -4 }, { 5, 10, -1 }, { -0, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -25, 10, -1 }, { -45, 10, -1 }, { -3, 10, 0 }, { 2, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { 2, 10, 0 }, { 3, 10, 0 }, { 35, 10, -1 }, { 14653, 10, -4 }, { -446, 10, -4 }, { -10445, 10, -4 }, { 4454, 10, -4 }, { 30208, 10, -4 }, { 45, 10, -1 }, { -15545, 10, -4 }, { -15345, 10, -4 }, { -25544, 10, -4 }, { -25344, 10, -4 }, { -30444, 10, -4 }, { 81, 10, -2 }, { -1077, 10, -4 }, { 5826, 10, -4 }, { 5826, 10, -4 }, { -1077, 10, -4 }, { -15826, 10, -4 }, { -8923, 10, -4 }, { -8923, 10, -4 }, { -15826, 10, -4 }, { -45826, 10, -4 }, { -38923, 10, -4 }, { -2025, 10, -3 }, { -2025, 10, -3 }, { -4975, 10, -3 }, { -4975, 10, -3 }, { -24174, 10, -4 }, { -31077, 10, -4 }, { 88, 10, -2 }, { 412, 10, -2 }, { -3483, 10, -4 }, { 1616, 10, -4 }, { -951, 10, -4 }, { 7491, 10, -4 }, { 9859, 10, -4 }, { 33329, 10, -4 }, { 45, 10, -1 }, { 512, 10, -2 }, { 45, 10, -1 }, { -12507, 10, -4 }, { -12183, 10, -4 }, { -28706, 10, -4 }, { -28382, 10, -4 }, { -36643, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 8, 9, 9, 20, 20, 21, 22, 23, 23, 24, 27, 28, 28, 32, 33, 34, 35 }, aid2 { 24, 30, 26, 30, 21, 22, 23, 25, 24, 26, 25, 29, 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 { 694, 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 7 }, { 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 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 "2021.05.07" }, value binary '00000371F07BB8000000000000000000000000000000000000003C78 B1020000000000B1F400001E00100000000C3CE19E0637F6F7C81400A803266374008288293122 A009D8A03EEC988F2EA2C4F9DB873C2AEED61BDAE827B0D0930E20400102000240004080020400 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 "[4-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxy-1- piperidyl]-morpholino-methanone" }, { 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 "[4-[[7-methoxy-4-(1-phenylethylamino)-6-quinazolinyl]oxy]- 1-piperidinyl]-(4-morpholinyl)methanone" }, { 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 "[4-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxypip eridin-1-yl]-morpholin-4-ylmethanone" }, { 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 "[4-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxypip eridin-1-yl]-morpholin-4-ylmethanone" }, { 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 "[4-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxypip eridin-1-yl]-morpholin-4-yl-methanone" }, { 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 "[4-[7-methoxy-4-(1-phenylethylamino)quinazolin-6-yl]oxypip eridino]-morpholino-methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H33N5O4/c1-19(20-6-4-3-5-7-20)30-26-22-16-25(2 4(34-2)17-23(22)28-18-29-26)36-21-8-10-31(11-9-21)27(33)32-12-14-35-15-13-32/h 3-7,16-19,21H,8-15H2,1-2H3,(H,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SLVGUFCOXQUZNH-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 { 34, 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 "491.25325455" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H33N5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "491.6" }, { 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)OC4CCN(CC4)C(=O)N5CC OCC5)OC" }, { urn { label "SMILES", name "Isomeric", 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)OC4CCN(CC4)C(=O)N5CC OCC5)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 { 89, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "491.25325455" } }, 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 } } }