PC-Compounds ::= { { id { id cid 55677494 }, 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 }, element { 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, 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, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 16, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 14, 20, 13, 24, 17, 10, 17, 32, 6, 7, 16, 18, 8, 18, 10, 11, 12, 28, 29, 13, 30, 15, 31, 14, 15, 33, 17, 34, 35, 19, 21, 22, 23, 36, 37, 25, 38, 26, 39, 40, 41, 42, 43, 44, 45, 27, 46, 27, 47, 48 }, order { single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 90327, 10, -4 }, { 98418, 10, -4 }, { 105109, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 100109, 10, -4 }, { 104176, 10, -4 }, { 2866, 10, -3 }, { 98298, 10, -4 }, { 114121, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 102366, 10, -4 }, { 118189, 10, -4 }, { 112311, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 66592, 10, -4 }, { 40611, 10, -4 }, { 74516, 10, -4 }, { 78501, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 92132, 10, -4 }, { 117766, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 60201, 10, -4 }, { 98721, 10, -4 }, { 124355, 10, -4 }, { 114833, 10, -4 } }, y { { 37215, 10, -4 }, { 47215, 10, -4 }, { 7215, 10, -4 }, { 7215, 10, -4 }, { -12785, 10, -4 }, { -2273, 10, -3 }, { -8717, 10, -4 }, { -16149, 10, -4 }, { 22215, 10, -4 }, { 17215, 10, -4 }, { 32215, 10, -4 }, { 17215, 10, -4 }, { 37215, 10, -4 }, { 32215, 10, -4 }, { 22215, 10, -4 }, { -7785, 10, -4 }, { 2215, 10, -4 }, { -24809, 10, -4 }, { -33944, 10, -4 }, { 32215, 10, -4 }, { -42035, 10, -4 }, { -3499, 10, -3 }, { 37215, 10, -4 }, { 52215, 10, -4 }, { -5117, 10, -3 }, { -44125, 10, -4 }, { -52215, 10, -4 }, { 16139, 10, -4 }, { 23041, 10, -4 }, { 35315, 10, -4 }, { 11015, 10, -4 }, { 4115, 10, -4 }, { 19115, 10, -4 }, { -6708, 10, -4 }, { -13611, 10, -4 }, { 27466, 10, -4 }, { 27466, 10, -4 }, { -41386, 10, -4 }, { -29974, 10, -4 }, { 42585, 10, -4 }, { 40315, 10, -4 }, { 31846, 10, -4 }, { 46846, 10, -4 }, { 55315, 10, -4 }, { 57585, 10, -4 }, { -56186, 10, -4 }, { -44773, 10, -4 }, { -57879, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 7, 8, 9, 9, 11, 12, 13, 14, 19, 19, 21, 22, 25, 26 }, aid2 { 6, 7, 18, 8, 18, 11, 12, 13, 15, 14, 15, 21, 22, 25, 26, 27, 27 } } } } } }, 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 { 461, 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 1 }, { 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 8 }, { 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 '00000371E07BB0000000000000000000000000000001600000003060 0000000000000001D000001E00180000000C04E19B06331686C00400AA022372300092080220A0 001C88A0AE8C980D66A284B11B96382AE4DE118AA807B0D0120E20000100000040004000020000 008000000000000000'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 "N-[(4-ethoxy-3-methoxy-phenyl)methyl]-2-(5-phenyltetrazol- 2-yl)acetamide" }, { 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 "N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(5-phenyl-2-tetrazo lyl)acetamide" }, { 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 "N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(5-phenyltet razol-2-yl)acetamide" }, { 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 "N-[(4-ethoxy-3-methoxyphenyl)methyl]-2-(5-phenyltetrazol-2 -yl)acetamide" }, { 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 "N-[(4-ethoxy-3-methoxy-phenyl)methyl]-2-(5-phenyl-1,2,3,4- tetrazol-2-yl)ethanamide" }, { 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 "N-(4-ethoxy-3-methoxy-benzyl)-2-(5-phenyltetrazol-2-yl)ace tamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H21N5O3/c1-3-27-16-10-9-14(11-17(16)26-2)12-20 -18(25)13-24-22-19(21-23-24)15-7-5-4-6-8-15/h4-11H,3,12-13H2,1-2H3,(H,20,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WENMEOLQHGODAH-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 { 3, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.16443955" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H21N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "367.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C(C=C1)CNC(=O)CN2N=C(N=N2)C3=CC=CC=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCOC1=C(C=C(C=C1)CNC(=O)CN2N=C(N=N2)C3=CC=CC=C3)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 { 912, 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 "367.16443955" } }, count { heavy-atom 27, 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 } } }