PC-Compounds ::= { { id { id cid 60291596 }, 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, 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, 2, 3, 3, 4, 4, 5, 5, 5, 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, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 26, 27, 29, 29, 29, 30, 30, 30 }, aid2 { 24, 14, 41, 27, 29, 28, 30, 12, 13, 16, 16, 19, 16, 20, 20, 48, 49, 10, 11, 14, 31, 12, 32, 33, 13, 34, 35, 36, 37, 38, 39, 15, 40, 17, 18, 22, 42, 23, 43, 21, 25, 21, 26, 24, 44, 24, 45, 27, 46, 28, 47, 28, 50, 51, 52, 53, 54, 55 }, order { 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, single, single, single, single, double, single, single, single, double, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 2, top 9, bottom 15, below 40, 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 }, conformers { { x { { 141923, 10, -4 }, { 107282, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 81301, 10, -4 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 98622, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 107282, 10, -4 }, { 115942, 10, -4 }, { 72641, 10, -4 }, { 124602, 10, -4 }, { 115942, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 133263, 10, -4 }, { 124602, 10, -4 }, { 133263, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 28718, 10, -4 }, { 2, 10, 0 }, { 103991, 10, -4 }, { 93947, 10, -4 }, { 85976, 10, -4 }, { 100742, 10, -4 }, { 104728, 10, -4 }, { 79181, 10, -4 }, { 75195, 10, -4 }, { 85976, 10, -4 }, { 93947, 10, -4 }, { 101913, 10, -4 }, { 112651, 10, -4 }, { 124602, 10, -4 }, { 110573, 10, -4 }, { 138632, 10, -4 }, { 124602, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 6935, 10, -3 }, { 58611, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 } }, y { { -25, 10, -2 }, { 275, 10, -2 }, { 2742, 10, -4 }, { -17742, 10, -4 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { 125, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { -25, 10, -2 }, { -175, 10, -2 }, { -125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 2847, 10, -4 }, { -17847, 10, -4 }, { -2292, 10, -4 }, { -12708, 10, -4 }, { 12741, 10, -4 }, { -12775, 10, -4 }, { 94, 10, -2 }, { 2225, 10, -3 }, { 2225, 10, -3 }, { -3326, 10, -4 }, { 3577, 10, -4 }, { 18326, 10, -4 }, { 11423, 10, -4 }, { -7249, 10, -4 }, { -7249, 10, -4 }, { 206, 10, -2 }, { 306, 10, -2 }, { 237, 10, -2 }, { -6, 10, -2 }, { 156, 10, -2 }, { -87, 10, -2 }, { 9046, 10, -4 }, { -24046, 10, -4 }, { -306, 10, -2 }, { -306, 10, -2 }, { 12718, 10, -4 }, { 18941, 10, -4 }, { 12765, 10, -4 }, { -7394, 10, -4 }, { -9696, 10, -4 }, { -18156, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 14, 15, 15, 17, 18, 19, 19, 20, 21, 22, 23, 25, 26, 27 }, aid2 { 16, 19, 16, 20, 2, 17, 18, 22, 23, 21, 25, 21, 26, 24, 24, 27, 28, 28 } } } } } }, 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 { 543, 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 2 }, { 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 5 }, { 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 81000000000000B1F400001E02100800000D1EE19E2633F6F7481600A003266264008288292127 A00998203EEE988D3EA2C5FBDB84742A6EC01BCAF827B0D0F30E24400102000240004880020400 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 "[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]-(4 -chlorophenyl)methanol" }, { 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 "[1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-4-piperidinyl]-( 4-chlorophenyl)methanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-( 4-chlorophenyl)methanol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]-( 4-chlorophenyl)methanol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)piperidin-4-yl] -(4-chlorophenyl)methanol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "[1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-4-piperidyl]-(4 -chlorophenyl)methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H25ClN4O3/c1-29-18-11-16-17(12-19(18)30-2)25-2 2(26-21(16)24)27-9-7-14(8-10-27)20(28)13-3-5-15(23)6-4-13/h3-6,11-12,14,20,28H ,7-10H2,1-2H3,(H2,24,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "JDZHQSBQGXPFCD-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 { 38, 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 "428.1615184" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H25ClN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "428.9" }, { 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)N3CCC(CC3)C(C4=CC=C(C=C4)Cl)O)N )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)N3CCC(CC3)C(C4=CC=C(C=C4)Cl)O)N )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 { 937, 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 "428.1615184" } }, count { heavy-atom 30, 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 } } }