PC-Compounds ::= { { id { id cid 70003010 }, 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 }, element { 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, 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, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 12, 16, 17, 23, 25, 13, 14, 43, 19, 24, 22, 25, 49, 22, 24, 25, 26, 56, 10, 11, 12, 33, 13, 34, 35, 14, 36, 37, 15, 38, 39, 40, 41, 42, 44, 45, 46, 17, 18, 20, 19, 47, 21, 21, 48, 22, 50, 51, 52, 53, 27, 54, 55, 28, 29, 30, 57, 31, 58, 32, 59, 32, 60, 61 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, double, 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 12, above 1, top 9, bottom 15, below 38, 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 }, conformers { { x { { 5135, 10, -3 }, { 5135, 10, -3 }, { 103474, 10, -4 }, { 25369, 10, -4 }, { 8627, 10, -3 }, { 86155, 10, -4 }, { 95331, 10, -4 }, { 94641, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 8627, 10, -3 }, { 5135, 10, -3 }, { 95331, 10, -4 }, { 94756, 10, -4 }, { 103243, 10, -4 }, { 103127, 10, -4 }, { 111729, 10, -4 }, { 9441, 10, -3 }, { 111613, 10, -4 }, { 94294, 10, -4 }, { 102896, 10, -4 }, { 4269, 10, -3 }, { 30044, 10, -4 }, { 38015, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 5672, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 2, 10, 0 }, { 6311, 10, -3 }, { 6538, 10, -3 }, { 5691, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 8075, 10, -3 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 100688, 10, -4 }, { 109336, 10, -4 }, { 10543, 10, -3 }, { 89236, 10, -4 }, { 117134, 10, -4 }, { 89076, 10, -4 }, { 116946, 10, -4 }, { 88889, 10, -4 }, { 102824, 10, -4 } }, y { { 25271, 10, -4 }, { 5271, 10, -4 }, { -5275, 10, -4 }, { 50271, 10, -4 }, { 25618, 10, -4 }, { -5074, 10, -4 }, { 10063, 10, -4 }, { -20174, 10, -4 }, { 40271, 10, -4 }, { 35271, 10, -4 }, { 50271, 10, -4 }, { 35271, 10, -4 }, { 40271, 10, -4 }, { 55271, 10, -4 }, { 40271, 10, -4 }, { 20271, 10, -4 }, { 10271, 10, -4 }, { 25271, 10, -4 }, { 20271, 10, -4 }, { 5271, 10, -4 }, { 10271, 10, -4 }, { 4925, 10, -4 }, { -4729, 10, -4 }, { 2048, 10, -3 }, { -10174, 10, -4 }, { -25273, 10, -4 }, { -35273, 10, -4 }, { -40373, 10, -4 }, { -40172, 10, -4 }, { -50372, 10, -4 }, { -50172, 10, -4 }, { -55271, 10, -4 }, { 34071, 10, -4 }, { 30522, 10, -4 }, { 30522, 10, -4 }, { 49195, 10, -4 }, { 56098, 10, -4 }, { 32171, 10, -4 }, { 41348, 10, -4 }, { 34445, 10, -4 }, { 60021, 10, -4 }, { 60021, 10, -4 }, { 53371, 10, -4 }, { 34902, 10, -4 }, { 43371, 10, -4 }, { 45641, 10, -4 }, { 31471, 10, -4 }, { -929, 10, -4 }, { -8112, 10, -4 }, { -4729, 10, -4 }, { -10929, 10, -4 }, { -4729, 10, -4 }, { 236, 10, -2 }, { -26421, 10, -4 }, { -19472, 10, -4 }, { -23211, 10, -4 }, { -37335, 10, -4 }, { -3701, 10, -3 }, { -53534, 10, -4 }, { -53209, 10, -4 }, { -61471, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 12, 16, 16, 17, 18, 19, 20, 21, 27, 27, 28, 29, 30, 31 }, aid2 { 19, 24, 22, 24, 15, 17, 18, 20, 19, 21, 21, 22, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 582, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { 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 7 }, { 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 '00000371E07BB0000000000000000000000000000000000000003C78 81000000000000B1F400001E00100000000D1CE19E0637F6F6C81400A803266374008288293122 A009D8A03EEC988D2EA2C4F9DB863C2AEED71BCAE827B0D0130E20400102000240004080020400 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 "1-benzyl-3-[6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin- 4-yl]urea" }, { 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 "1-[6-methoxy-7-[1-(4-piperidinyl)ethoxy]-4-quinazolinyl]-3 -(phenylmethyl)urea" }, { 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 "1-benzyl-3-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin -4-yl]urea" }, { 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 "1-benzyl-3-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin -4-yl]urea" }, { 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 "1-[6-methoxy-7-(1-piperidin-4-ylethoxy)quinazolin-4-yl]-3- (phenylmethyl)urea" }, { 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 "1-benzyl-3-[6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin- 4-yl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H29N5O3/c1-16(18-8-10-25-11-9-18)32-22-13-20-1 9(12-21(22)31-2)23(28-15-27-20)29-24(30)26-14-17-6-4-3-5-7-17/h3-7,12-13,15-16 ,18,25H,8-11,14H2,1-2H3,(H2,26,27,28,29,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SQDCBWCXQRSZBV-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 { 31, 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 "435.22703980" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "435.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3NC(=O)NCC4=CC=CC=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 "CC(C1CCNCC1)OC2=C(C=C3C(=C2)N=CN=C3NC(=O)NCC4=CC=CC=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 { 974, 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 "435.22703980" } }, count { heavy-atom 32, 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 } } }