PC-Compounds ::= { { id { id cid 70697563 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 12, 37, 19, 24, 20, 26, 8, 11, 13, 13, 17, 15, 17, 23, 27, 9, 12, 28, 10, 29, 30, 11, 31, 32, 33, 34, 35, 36, 14, 15, 16, 18, 19, 38, 21, 20, 39, 20, 22, 23, 25, 40, 41, 42, 43, 44, 27, 45, 46, 47, 48, 49 }, order { single, single, single, single, single, single, single, single, single, double, single, single, double, 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, single, double, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 28, parity clockwise, 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 }, conformers { { x { { 38948, 10, -4 }, { 2868, 10, -3 }, { 2868, 10, -3 }, { 63981, 10, -4 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 89962, 10, -4 }, { 55891, 10, -4 }, { 58981, 10, -4 }, { 68981, 10, -4 }, { 72071, 10, -4 }, { 4638, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 5532, 10, -3 }, { 46381, 10, -4 }, { 72641, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 81301, 10, -4 }, { 2, 10, 0 }, { 98622, 10, -4 }, { 28718, 10, -4 }, { 98622, 10, -4 }, { 54921, 10, -4 }, { 52916, 10, -4 }, { 59629, 10, -4 }, { 68333, 10, -4 }, { 75045, 10, -4 }, { 77735, 10, -4 }, { 75171, 10, -4 }, { 49291, 10, -4 }, { 41494, 10, -4 }, { 40238, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 89962, 10, -4 }, { 75932, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 103991, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 }, { 103991, 10, -4 } }, y { { -24207, 10, -4 }, { -497, 10, -3 }, { 15513, 10, -4 }, { -14728, 10, -4 }, { 272, 10, -4 }, { 15272, 10, -4 }, { 30272, 10, -4 }, { -20606, 10, -4 }, { -30117, 10, -4 }, { -30117, 10, -4 }, { -20606, 10, -4 }, { -17516, 10, -4 }, { -4728, 10, -4 }, { 272, 10, -4 }, { 10272, 10, -4 }, { -5075, 10, -4 }, { 10272, 10, -4 }, { 15618, 10, -4 }, { 64, 10, -4 }, { 1048, 10, -3 }, { 15272, 10, -4 }, { 10272, 10, -4 }, { 25272, 10, -4 }, { -3, 10, -4 }, { 15272, 10, -4 }, { 25513, 10, -4 }, { 25272, 10, -4 }, { -14482, 10, -4 }, { -31406, 10, -4 }, { -36283, 10, -4 }, { -36283, 10, -4 }, { -31406, 10, -4 }, { -23128, 10, -4 }, { -15237, 10, -4 }, { -12042, 10, -4 }, { -13699, 10, -4 }, { -30272, 10, -4 }, { -11274, 10, -4 }, { 21818, 10, -4 }, { 4072, 10, -4 }, { 28372, 10, -4 }, { 5378, 10, -4 }, { 3076, 10, -4 }, { -5384, 10, -4 }, { 12172, 10, -4 }, { 25489, 10, -4 }, { 31713, 10, -4 }, { 25537, 10, -4 }, { 28372, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 7, 7, 8, 13, 14, 14, 15, 16, 18, 19, 21, 21, 22, 25 }, aid2 { 13, 17, 15, 17, 23, 27, 12, 14, 15, 16, 18, 19, 20, 20, 22, 23, 25, 27 } } } } } }, 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 { 482, 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 7 }, { 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 1 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB0000000000000000000000000000001600000003C58 80000000000000B1FC00001E00000800000C2CE19F063FF6F7081600A003366764008288293122 A009D8203EEC988F3EE2C4F9DB84742A6EC01BDAE827B0D0130E20400102000240004080020400 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 "[(2S)-1-[6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-yl]pyrrol idin-2-yl]methanol" }, { 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 "[(2S)-1-[6,7-dimethoxy-2-(3-pyridinyl)-4-quinazolinyl]-2-p yrrolidinyl]methanol" }, { 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 "[(2S)-1-(6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-y l)pyrrolidin-2-yl]methanol" }, { 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 "[(2S)-1-(6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-yl)pyrro lidin-2-yl]methanol" }, { 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 "[(2S)-1-(6,7-dimethoxy-2-pyridin-3-yl-quinazolin-4-yl)pyrr olidin-2-yl]methanol" }, { 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 "[(2S)-1-[6,7-dimethoxy-2-(3-pyridyl)quinazolin-4-yl]pyrrol idin-2-yl]methanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H22N4O3/c1-26-17-9-15-16(10-18(17)27-2)22-19(1 3-5-3-7-21-11-13)23-20(15)24-8-4-6-14(24)12-25/h3,5,7,9-11,14,25H,4,6,8,12H2,1 -2H3/t14-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AXHNKXRLWWWMGX-AWEZNQCLSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 24, 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 "366.16919058" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H22N4O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "366.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)N4CCCC4CO)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)C3=CN=CC=C3)N4CCC[C@H]4CO)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 { 806, 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 "366.16919058" } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }