PC-Compounds ::= { { id { id cid 70041148 }, 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 }, 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, 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 } }, 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, 15, 15, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 34, 34, 34 }, aid2 { 33, 17, 25, 32, 26, 34, 10, 11, 12, 13, 14, 16, 16, 23, 17, 51, 52, 21, 23, 15, 17, 35, 13, 36, 37, 14, 38, 39, 40, 41, 42, 43, 18, 19, 44, 20, 45, 46, 47, 48, 49, 50, 21, 22, 24, 25, 53, 27, 26, 54, 26, 28, 29, 30, 55, 31, 56, 33, 57, 33, 58, 59, 60, 61, 62, 63, 64 }, 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, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 15, bottom 17, below 35, 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 }, conformers { { x { { 107282, 10, -4 }, { 81301, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 4666, 10, -3 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 28718, 10, -4 }, { 6935, 10, -3 }, { 74762, 10, -4 }, { 78747, 10, -4 }, { 49215, 10, -4 }, { 532, 10, -2 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 532, 10, -2 }, { 49215, 10, -4 }, { 5532, 10, -3 }, { 4912, 10, -3 }, { 5532, 10, -3 }, { 6152, 10, -3 }, { 4976, 10, -3 }, { 41291, 10, -4 }, { 4356, 10, -3 }, { 7801, 10, -3 }, { 67272, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { 4655, 10, -3 }, { -2845, 10, -3 }, { 11308, 10, -4 }, { 31792, 10, -4 }, { -1845, 10, -3 }, { 155, 10, -3 }, { 1655, 10, -3 }, { -4345, 10, -3 }, { 3155, 10, -3 }, { -2845, 10, -3 }, { -1345, 10, -3 }, { -1345, 10, -3 }, { -345, 10, -3 }, { -345, 10, -3 }, { -3345, 10, -3 }, { 1155, 10, -3 }, { -3345, 10, -3 }, { -4345, 10, -3 }, { -2845, 10, -3 }, { 1655, 10, -3 }, { 2655, 10, -3 }, { 11203, 10, -4 }, { 2655, 10, -3 }, { 31897, 10, -4 }, { 16342, 10, -4 }, { 26758, 10, -4 }, { 3155, 10, -3 }, { 4155, 10, -3 }, { 2655, 10, -3 }, { 4655, 10, -3 }, { 3155, 10, -3 }, { 16275, 10, -4 }, { 4155, 10, -3 }, { 41791, 10, -4 }, { -2535, 10, -3 }, { -19276, 10, -4 }, { -12373, 10, -4 }, { -12373, 10, -4 }, { -19276, 10, -4 }, { -4527, 10, -4 }, { 2376, 10, -4 }, { 2376, 10, -4 }, { -4527, 10, -4 }, { -2725, 10, -3 }, { -4345, 10, -3 }, { -4965, 10, -3 }, { -4345, 10, -3 }, { -23081, 10, -4 }, { -2535, 10, -3 }, { -33819, 10, -4 }, { -4655, 10, -3 }, { -4655, 10, -3 }, { 5004, 10, -4 }, { 38096, 10, -4 }, { 4465, 10, -3 }, { 2035, 10, -3 }, { 5275, 10, -3 }, { 2845, 10, -3 }, { 21656, 10, -4 }, { 19354, 10, -4 }, { 10894, 10, -4 }, { 41768, 10, -4 }, { 47991, 10, -4 }, { 41815, 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, 10, 16, 20, 20, 21, 22, 24, 25, 27, 27, 28, 29, 30, 31 }, aid2 { 16, 23, 21, 23, 15, 20, 21, 22, 24, 25, 26, 26, 28, 29, 30, 31, 33, 33 } } } } } }, 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 { 669, 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 7 }, { 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 7 }, { 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 '00000371E07BB0000400000000000000000000000000000000003C78 81000000000000B1F400001E02100000000D2EC19F2633F6F7481400A803277274008288292127 A0099821BEEE988D6EB2C5FBFB94342A6ED01BCAE827B0D0130E24400102000240004880020400 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 "2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]pip erazin-1-yl]-3-methyl-butanamide" }, { 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 "2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-4-quinazolinyl]-1-p iperazinyl]-3-methylbutanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]pipe razin-1-yl]-3-methylbutanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-(4-chlorophenyl)-6,7-dimethoxyquinazolin-4-yl]pipe razin-1-yl]-3-methylbutanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]pip erazin-1-yl]-3-methyl-butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-[4-[2-(4-chlorophenyl)-6,7-dimethoxy-quinazolin-4-yl]pip erazino]-3-methyl-butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H30ClN5O3/c1-15(2)22(23(27)32)30-9-11-31(12-10 -30)25-18-13-20(33-3)21(34-4)14-19(18)28-24(29-25)16-5-7-17(26)8-6-16/h5-8,13- 15,22H,9-12H2,1-4H3,(H2,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LWZIUVPJCJPMBG-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 { 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 "483.2037175" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H30ClN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "484.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C(=O)N)N1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC =C(C=C4)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C)C(C(=O)N)N1CCN(CC1)C2=NC(=NC3=CC(=C(C=C32)OC)OC)C4=CC =C(C=C4)Cl" }, { 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 { 938, 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 "483.2037175" } }, count { heavy-atom 34, 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 } } }