PC-Compounds ::= { { id { id cid 69893746 }, 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 }, element { o, 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, 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, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 28, 28, 29, 30, 31, 33, 33, 34, 35, 35, 35, 36, 36, 36 }, aid2 { 16, 22, 33, 31, 34, 29, 35, 32, 36, 11, 12, 15, 13, 14, 16, 16, 17, 46, 15, 30, 24, 30, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 19, 18, 22, 45, 20, 23, 24, 25, 21, 47, 48, 26, 49, 50, 31, 27, 51, 28, 29, 52, 27, 53, 54, 32, 55, 32, 56, 57, 34, 58, 59, 60, 61, 62, 63, 64, 65 }, order { double, single, single, single, single, 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, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 8, top 18, bottom 22, below 45, 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 }, conformers { { x { { 544, 10, -2 }, { 88924, 10, -4 }, { 88692, 10, -4 }, { 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 }, { 71604, 10, -4 }, { 62887, 10, -4 }, { 54641, 10, -4 }, { 54285, 10, -4 }, { 45567, 10, -4 }, { 80206, 10, -4 }, { 62771, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45452, 10, -4 }, { 54054, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 72641, 10, -4 }, { 8009, 10, -3 }, { 3732, 10, -3 }, { 97525, 10, -4 }, { 9741, 10, -3 }, { 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 }, { 66271, 10, -4 }, { 77125, 10, -4 }, { 58325, 10, -4 }, { 50355, 10, -4 }, { 43514, 10, -4 }, { 39449, 10, -4 }, { 68104, 10, -4 }, { 45981, 10, -4 }, { 40047, 10, -4 }, { 53982, 10, -4 }, { 45981, 10, -4 }, { 77998, 10, -4 }, { 74686, 10, -4 }, { 10293, 10, -3 }, { 102743, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -22422, 10, -4 }, { -32822, 10, -4 }, { -52821, 10, -4 }, { 22821, 10, -4 }, { 42821, 10, -4 }, { 12475, 10, -4 }, { -7524, 10, -4 }, { -22623, 10, -4 }, { 27613, 10, -4 }, { 43168, 10, -4 }, { 7375, 10, -4 }, { 7576, 10, -4 }, { -2624, 10, -4 }, { -2424, 10, -4 }, { 22474, 10, -4 }, { -17523, 10, -4 }, { -32622, 10, -4 }, { -37522, 10, -4 }, { 27821, 10, -4 }, { -32422, 10, -4 }, { -37321, 10, -4 }, { -37722, 10, -4 }, { -47521, 10, -4 }, { 37821, 10, -4 }, { 22821, 10, -4 }, { -47321, 10, -4 }, { -5242, 10, -3 }, { 42821, 10, -4 }, { 27821, 10, -4 }, { 38029, 10, -4 }, { -47721, 10, -4 }, { 37821, 10, -4 }, { -37922, 10, -4 }, { -47922, 10, -4 }, { 27821, 10, -4 }, { 52821, 10, -4 }, { 6228, 10, -4 }, { 13176, 10, -4 }, { 13426, 10, -4 }, { 657, 10, -3 }, { -8474, 10, -4 }, { -1618, 10, -4 }, { -1277, 10, -4 }, { -8225, 10, -4 }, { -2946, 10, -3 }, { -19585, 10, -4 }, { -27719, 10, -4 }, { -27626, 10, -4 }, { -31471, 10, -4 }, { -38327, 10, -4 }, { -50683, 10, -4 }, { 16621, 10, -4 }, { -50358, 10, -4 }, { -5862, 10, -3 }, { 49021, 10, -4 }, { 4115, 10, -3 }, { -50759, 10, -4 }, { -34884, 10, -4 }, { -51083, 10, -4 }, { 3319, 10, -3 }, { 30921, 10, -4 }, { 22452, 10, -4 }, { 52821, 10, -4 }, { 59021, 10, -4 }, { 52821, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 15, 17, 19, 19, 24, 25, 28, 29 }, aid2 { 15, 30, 24, 30, 19, 8, 24, 25, 28, 29, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 897, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07BB8000000000000000000000000000000000000003C58 81020000000000B1F000001E00100000000C2CE19E0637F6F7C81400A803266374008288293122 A009D8A03EEC988F6EA2C4F9DB95342A6EC61BDAE827B0D0130E20400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-(6,7- dimethoxyquinazolin-4-yl)piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[1-cyclohexa-1,3-dienyl(1,4-dioxin-2-yl)methyl]-4-(6,7-d imethoxy-4-quinazolinyl)-1-piperazinecarboxamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]- 4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-(6,7- dimethoxyquinazolin-4-yl)piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[cyclohexa-1,3-dien-1-yl(1,4-dioxin-2-yl)methyl]-4-(6,7- dimethoxyquinazolin-4-yl)piperazine-1-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[cyclohexa-1,3-dien-1-yl(p-dioxin-2-yl)methyl]-4-(6,7-di methoxyquinazolin-4-yl)piperazine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C26H29N5O5/c1-33-21-14-19-20(15-22(21)34-2)27-17- 28-25(19)30-8-10-31(11-9-30)26(32)29-24(18-6-4-3-5-7-18)23-16-35-12-13-36-23/h 3-4,6,12-17,24H,5,7-11H2,1-2H3,(H,29,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "WDUJMBPQCWJGCV-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 23, 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 "491.21686904" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C26H29N5O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "491.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC(C4=CC=CCC4)C5= COC=CO5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCN(CC3)C(=O)NC(C4=CC=CCC4)C5= COC=CO5)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 983, 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 "491.21686904" } }, 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 } } }