PC-Compounds ::= { { id { id cid 58770626 }, 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 }, element { 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, 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, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 19, 19, 20, 21, 21, 22, 24, 24, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30 }, aid2 { 31, 17, 22, 27, 23, 30, 13, 14, 15, 10, 17, 41, 15, 20, 17, 24, 43, 18, 20, 11, 12, 32, 13, 33, 34, 14, 35, 36, 37, 38, 39, 40, 16, 18, 19, 21, 22, 42, 44, 23, 45, 23, 25, 26, 28, 46, 29, 47, 48, 49, 50, 31, 51, 31, 52, 53, 54, 55 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, 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 }, conformers { { x { { 106012, 10, -4 }, { 80437, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 63465, 10, -4 }, { 63118, 10, -4 }, { 72641, 10, -4 }, { 71604, 10, -4 }, { 6358, 10, -3 }, { 63233, 10, -4 }, { 54632, 10, -4 }, { 71951, 10, -4 }, { 54747, 10, -4 }, { 72067, 10, -4 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 7172, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 72641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80206, 10, -4 }, { 8009, 10, -3 }, { 88924, 10, -4 }, { 2, 10, 0 }, { 88692, 10, -4 }, { 97525, 10, -4 }, { 2866, 10, -3 }, { 9741, 10, -3 }, { 68567, 10, -4 }, { 48539, 10, -4 }, { 52444, 10, -4 }, { 74004, 10, -4 }, { 78069, 10, -4 }, { 52694, 10, -4 }, { 4863, 10, -3 }, { 7816, 10, -3 }, { 74254, 10, -4 }, { 57713, 10, -4 }, { 45981, 10, -4 }, { 66199, 10, -4 }, { 77998, 10, -4 }, { 45981, 10, -4 }, { 74686, 10, -4 }, { 88995, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 8862, 10, -3 }, { 10293, 10, -3 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -52921, 10, -4 }, { -17623, 10, -4 }, { 22921, 10, -4 }, { 42921, 10, -4 }, { 12575, 10, -4 }, { -17423, 10, -4 }, { 27713, 10, -4 }, { -32522, 10, -4 }, { 43268, 10, -4 }, { -7423, 10, -4 }, { -2324, 10, -4 }, { -2524, 10, -4 }, { 7676, 10, -4 }, { 7475, 10, -4 }, { 22574, 10, -4 }, { 27921, 10, -4 }, { -22523, 10, -4 }, { 37921, 10, -4 }, { 22921, 10, -4 }, { 38129, 10, -4 }, { 42921, 10, -4 }, { 27921, 10, -4 }, { 37921, 10, -4 }, { -37622, 10, -4 }, { -47621, 10, -4 }, { -32722, 10, -4 }, { 27921, 10, -4 }, { -52721, 10, -4 }, { -37822, 10, -4 }, { 52921, 10, -4 }, { -47821, 10, -4 }, { -10585, 10, -4 }, { -1176, 10, -4 }, { -8125, 10, -4 }, { -8374, 10, -4 }, { -1518, 10, -4 }, { 13526, 10, -4 }, { 667, 10, -3 }, { 6328, 10, -4 }, { 13277, 10, -4 }, { -2046, 10, -3 }, { 16721, 10, -4 }, { -3556, 10, -3 }, { 4125, 10, -3 }, { 49121, 10, -4 }, { -50659, 10, -4 }, { -26523, 10, -4 }, { 3329, 10, -3 }, { 31021, 10, -4 }, { 22552, 10, -4 }, { -5892, 10, -3 }, { -34784, 10, -4 }, { 52921, 10, -4 }, { 59121, 10, -4 }, { 52921, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 15, 16, 16, 18, 19, 21, 22, 24, 24, 25, 26, 28, 29 }, aid2 { 15, 20, 18, 20, 16, 18, 19, 21, 22, 23, 23, 25, 26, 28, 29, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 584, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000C2EC19E2637F6F7C81400A803266374008288293127 A009D8A03EEE988D2EA2C5FBDB84342A6ED61BCAE827B0D0130E20404102000240004080820400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)-4-p iperidyl]urea" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-chlorophenyl)-3-[1-(6,7-dimethoxy-4-quinazolinyl)-4-p iperidinyl]urea" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)pipe ridin-4-yl]urea" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)pipe ridin-4-yl]urea" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)pipe ridin-4-yl]urea" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(4-chlorophenyl)-3-[1-(6,7-dimethoxyquinazolin-4-yl)-4-p iperidyl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H24ClN5O3/c1-30-19-11-17-18(12-20(19)31-2)24-1 3-25-21(17)28-9-7-16(8-10-28)27-22(29)26-15-5-3-14(23)4-6-15/h3-6,11-13,16H,7- 10H2,1-2H3,(H2,26,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "VEVBXUOMEVJKMM-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 38, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.1567673" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H24ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)NC(=O)NC4=CC=C(C=C4)Cl )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC=N2)N3CCC(CC3)NC(=O)NC4=CC=C(C=C4)Cl )OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 886, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "441.1567673" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }