PC-Compounds ::= { { id { id cid 70147088 }, 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 }, element { cl, cl, 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, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 25, 25, 25, 26, 28, 28, 29, 30, 31, 31, 32, 32, 33 }, aid2 { 29, 30, 14, 18, 19, 25, 27, 15, 16, 44, 21, 26, 24, 27, 50, 24, 26, 27, 28, 55, 12, 13, 14, 34, 15, 35, 36, 16, 37, 38, 17, 39, 40, 41, 42, 43, 45, 46, 47, 19, 20, 22, 21, 48, 23, 23, 49, 24, 52, 53, 54, 51, 29, 30, 31, 32, 33, 56, 33, 57, 58 }, order { single, single, 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, double, single, single, double, double, single, single, single, single } }, stereo { tetrahedral { center 14, above 3, top 11, bottom 17, below 39, 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 }, conformers { { x { { 112076, 10, -4 }, { 9441, 10, -3 }, { 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 }, { 11196, 10, -3 }, { 103127, 10, -4 }, { 120562, 10, -4 }, { 111729, 10, -4 }, { 120446, 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 }, { 100688, 10, -4 }, { 4515, 10, -3 }, { 5135, 10, -3 }, { 5755, 10, -3 }, { 89236, 10, -4 }, { 125967, 10, -4 }, { 111657, 10, -4 }, { 12578, 10, -3 } }, y { { -17824, 10, -4 }, { -47622, 10, -4 }, { 17822, 10, -4 }, { -2178, 10, -4 }, { -12724, 10, -4 }, { 42822, 10, -4 }, { 18169, 10, -4 }, { -12524, 10, -4 }, { 2614, 10, -4 }, { -27623, 10, -4 }, { 32822, 10, -4 }, { 27822, 10, -4 }, { 42822, 10, -4 }, { 27822, 10, -4 }, { 32822, 10, -4 }, { 47822, 10, -4 }, { 32822, 10, -4 }, { 12822, 10, -4 }, { 2822, 10, -4 }, { 17822, 10, -4 }, { 12822, 10, -4 }, { -2178, 10, -4 }, { 2822, 10, -4 }, { -2525, 10, -4 }, { -12178, 10, -4 }, { 1303, 10, -3 }, { -17624, 10, -4 }, { -32723, 10, -4 }, { -27823, 10, -4 }, { -42722, 10, -4 }, { -32923, 10, -4 }, { -47822, 10, -4 }, { -42922, 10, -4 }, { 26622, 10, -4 }, { 23072, 10, -4 }, { 23072, 10, -4 }, { 41745, 10, -4 }, { 48648, 10, -4 }, { 24722, 10, -4 }, { 33899, 10, -4 }, { 26996, 10, -4 }, { 52572, 10, -4 }, { 52572, 10, -4 }, { 45922, 10, -4 }, { 27453, 10, -4 }, { 35922, 10, -4 }, { 38191, 10, -4 }, { 24022, 10, -4 }, { -8378, 10, -4 }, { -15562, 10, -4 }, { 16151, 10, -4 }, { -12178, 10, -4 }, { -18378, 10, -4 }, { -12178, 10, -4 }, { -30661, 10, -4 }, { -29886, 10, -4 }, { -54022, 10, -4 }, { -46084, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 14, 18, 18, 19, 20, 21, 22, 23, 28, 28, 29, 30, 31, 32 }, aid2 { 21, 26, 24, 26, 17, 19, 20, 22, 21, 23, 23, 24, 29, 30, 31, 32, 33, 33 } } } } } }, 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 { 631, 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 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 '00000371E07BB0000600000000000000000000000000000000003C78 81000000000000B1F400001E02100000000D1EE19E2637F6F6C81400A803266374008288293127 A009D8A03EEE988D2EA2C5FBDBC63C2AEED51BCAE827B0D0130E20400102008240104080020401 048020000000000000'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-(2,6-dichlorophenyl)-3-[6-methoxy-7-[1-(4-piperidyl)etho xy]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-(2,6-dichlorophenyl)-3-[6-methoxy-7-[1-(4-piperidinyl)et hoxy]-4-quinazolinyl]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-(2,6-dichlorophenyl)-3-[6-methoxy-7-(1-piperidin-4-yleth oxy)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-(2,6-dichlorophenyl)-3-[6-methoxy-7-(1-piperidin-4-yleth oxy)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-[2,6-bis(chloranyl)phenyl]-3-[6-methoxy-7-(1-piperidin-4 -ylethoxy)quinazolin-4-yl]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-(2,6-dichlorophenyl)-3-[6-methoxy-7-[1-(4-piperidyl)etho xy]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/C23H25Cl2N5O3/c1-13(14-6-8-26-9-7-14)33-20-11-18- 15(10-19(20)32-2)22(28-12-27-18)30-23(31)29-21-16(24)4-3-5-17(21)25/h3-5,10-14 ,26H,6-9H2,1-2H3,(H2,27,28,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OKXZBJKPQPOXAA-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 { 44, 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 "489.1334451" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H25Cl2N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "490.4" }, { 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)NC4=C(C=CC=C4Cl)C l)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)NC4=C(C=CC=C4Cl)C l)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 "489.1334451" } }, count { heavy-atom 33, 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 } } }