PC-Compounds ::= { { id { id cid 70510185 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 27, 28, 28, 29 }, aid2 { 18, 25, 21, 24, 20, 21, 8, 10, 14, 13, 14, 22, 28, 9, 12, 11, 15, 11, 17, 16, 13, 30, 31, 32, 33, 20, 21, 34, 35, 18, 36, 19, 37, 19, 38, 22, 23, 26, 39, 27, 40, 41, 42, 43, 44, 29, 45, 46, 47, 48, 29, 49, 50 }, order { single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, 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 }, conformers { { x { { 2672, 10, -3 }, { 53107, 10, -4 }, { 60612, 10, -4 }, { 44446, 10, -4 }, { 66767, 10, -4 }, { 83822, 10, -4 }, { 86826, 10, -4 }, { 69857, 10, -4 }, { 61767, 10, -4 }, { 56767, 10, -4 }, { 53677, 10, -4 }, { 80011, 10, -4 }, { 8704, 10, -3 }, { 73617, 10, -4 }, { 61767, 10, -4 }, { 43523, 10, -4 }, { 49917, 10, -4 }, { 36493, 10, -4 }, { 39712, 10, -4 }, { 70417, 10, -4 }, { 53107, 10, -4 }, { 77022, 10, -4 }, { 73822, 10, -4 }, { 44446, 10, -4 }, { 2, 10, 0 }, { 80427, 10, -4 }, { 44446, 10, -4 }, { 93431, 10, -4 }, { 90231, 10, -4 }, { 85235, 10, -4 }, { 77615, 10, -4 }, { 92522, 10, -4 }, { 90832, 10, -4 }, { 67873, 10, -4 }, { 63887, 10, -4 }, { 41675, 10, -4 }, { 51901, 10, -4 }, { 35581, 10, -4 }, { 67743, 10, -4 }, { 38341, 10, -4 }, { 42326, 10, -4 }, { 15408, 10, -4 }, { 15834, 10, -4 }, { 24592, 10, -4 }, { 78443, 10, -4 }, { 50646, 10, -4 }, { 44446, 10, -4 }, { 38246, 10, -4 }, { 9951, 10, -3 }, { 94326, 10, -4 } }, y { { -525, 10, -4 }, { 336, 10, -2 }, { -26075, 10, -4 }, { 186, 10, -2 }, { -6788, 10, -4 }, { -12548, 10, -4 }, { -29652, 10, -4 }, { 2723, 10, -4 }, { 86, 10, -2 }, { -6788, 10, -4 }, { 2723, 10, -4 }, { 5045, 10, -4 }, { -2642, 10, -4 }, { -14635, 10, -4 }, { 186, 10, -2 }, { 5045, 10, -4 }, { -14635, 10, -4 }, { -2642, 10, -4 }, { -12548, 10, -4 }, { -2411, 10, -3 }, { 236, 10, -2 }, { -31618, 10, -4 }, { -41092, 10, -4 }, { 386, 10, -2 }, { -7931, 10, -4 }, { -486, 10, -2 }, { 486, 10, -2 }, { -3716, 10, -3 }, { -46634, 10, -4 }, { 8384, 10, -4 }, { 10763, 10, -4 }, { -5538, 10, -4 }, { 2263, 10, -4 }, { 17524, 10, -4 }, { 24426, 10, -4 }, { 10963, 10, -4 }, { -20509, 10, -4 }, { -17172, 10, -4 }, { -42311, 10, -4 }, { 39677, 10, -4 }, { 32774, 10, -4 }, { -3764, 10, -4 }, { -12522, 10, -4 }, { -12097, 10, -4 }, { -54474, 10, -4 }, { 486, 10, -2 }, { 548, 10, -2 }, { 486, 10, -2 }, { -35942, 10, -4 }, { -5129, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 7, 7, 8, 9, 10, 10, 11, 16, 17, 18, 22, 23, 26, 28 }, aid2 { 8, 10, 22, 28, 9, 11, 11, 17, 16, 18, 19, 19, 23, 26, 29, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 652, 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 6 }, { 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 0 }, { 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 '00000371E07B38000000000000000000000000000001600000003C40 8000000000005801FC00001E00000000000C0CE19E063FCEF30C1400A803B6F76C008288213722 2009D821BE6CD80C26F2C4FDBB86312864C011C8E987BCD9F39E80400100000200000080020000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]ace tate" }, { 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-[7-methoxy-1-[oxo(2-pyridinyl)methyl]-3,4-dihydropyrimid o[1,6-a]indol-5-yl]acetic acid ethyl ester" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]ace tate" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-[7-methoxy-1-(pyridine-2-carbonyl)-3,4-dihydropyrimido[1,6-a]indol-5-yl]ace tate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "ethyl 2-(7-methoxy-1-pyridin-2-ylcarbonyl-3,4-dihydropyrimido[1,6-a]indol-5-yl)etha noate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "2-(7-methoxy-1-picolinoyl-3,4-dihydropyrimid[1,6-a]indol-5 -yl)acetic acid ethyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C22H21N3O4/c1-3-29-20(26)13-16-15-12-14(28-2)7-8- 18(15)25-19(16)9-11-24-22(25)21(27)17-6-4-5-10-23-17/h4-8,10,12H,3,9,11,13H2,1 -2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "INHSNTDEMLLJOT-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 { 28, 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 "391.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C22H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)CC1=C2CCN=C(N2C3=C1C=C(C=C3)OC)C(=O)C4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CCOC(=O)CC1=C2CCN=C(N2C3=C1C=C(C=C3)OC)C(=O)C4=CC=CC=N4" }, { 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 { 828, 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 "391.15320616" } }, count { heavy-atom 29, 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 } } }