PC-Compounds ::= { { id { id cid 55312011 }, 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 }, 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, c, 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, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 13, 24, 27, 25, 28, 11, 13, 35, 6, 7, 14, 20, 8, 20, 10, 11, 29, 30, 12, 31, 32, 33, 34, 15, 16, 14, 36, 37, 18, 38, 19, 39, 20, 22, 23, 21, 40, 21, 41, 42, 24, 43, 26, 44, 25, 26, 45, 46, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, 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, 51 }, conformers { { x { { 55267, 10, -4 }, { 34812, 10, -4 }, { 52132, 10, -4 }, { 39444, 10, -4 }, { 47132, 10, -4 }, { 44042, 10, -4 }, { 57132, 10, -4 }, { 60223, 10, -4 }, { 37634, 10, -4 }, { 41701, 10, -4 }, { 43511, 10, -4 }, { 35823, 10, -4 }, { 45322, 10, -4 }, { 41254, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 52132, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 52132, 10, -4 }, { 24067, 10, -4 }, { 43472, 10, -4 }, { 60793, 10, -4 }, { 43472, 10, -4 }, { 52132, 10, -4 }, { 60793, 10, -4 }, { 26152, 10, -4 }, { 60793, 10, -4 }, { 32494, 10, -4 }, { 33327, 10, -4 }, { 46841, 10, -4 }, { 46008, 10, -4 }, { 48651, 10, -4 }, { 47818, 10, -4 }, { 33278, 10, -4 }, { 36114, 10, -4 }, { 36948, 10, -4 }, { 46056, 10, -4 }, { 23356, 10, -4 }, { 36534, 10, -4 }, { 13834, 10, -4 }, { 20423, 10, -4 }, { 38103, 10, -4 }, { 66162, 10, -4 }, { 66162, 10, -4 }, { 29252, 10, -4 }, { 20782, 10, -4 }, { 23052, 10, -4 }, { 57693, 10, -4 }, { 66162, 10, -4 }, { 63893, 10, -4 } }, y { { 9969, 10, -4 }, { -5369, 10, -3 }, { -6369, 10, -3 }, { 17014, 10, -4 }, { -8302, 10, -4 }, { -17813, 10, -4 }, { -8302, 10, -4 }, { -17813, 10, -4 }, { 34239, 10, -4 }, { 43375, 10, -4 }, { 26149, 10, -4 }, { 51465, 10, -4 }, { 8924, 10, -4 }, { -212, 10, -4 }, { 606, 10, -2 }, { 5042, 10, -3 }, { -3369, 10, -3 }, { 6869, 10, -3 }, { 5851, 10, -3 }, { -2369, 10, -3 }, { 67645, 10, -4 }, { -3869, 10, -3 }, { -3869, 10, -3 }, { -4869, 10, -3 }, { -5369, 10, -3 }, { -4869, 10, -3 }, { -4869, 10, -3 }, { -6869, 10, -3 }, { 37706, 10, -4 }, { 29779, 10, -4 }, { 39908, 10, -4 }, { 47835, 10, -4 }, { 22682, 10, -4 }, { 30609, 10, -4 }, { 16366, 10, -4 }, { 3255, 10, -4 }, { -4672, 10, -4 }, { 61248, 10, -4 }, { 44756, 10, -4 }, { 74354, 10, -4 }, { 57862, 10, -4 }, { 72661, 10, -4 }, { -3559, 10, -3 }, { -3559, 10, -3 }, { -5179, 10, -3 }, { -43321, 10, -4 }, { -4559, 10, -3 }, { -5406, 10, -3 }, { -7406, 10, -3 }, { -7179, 10, -3 }, { -63321, 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, 12, 12, 15, 16, 17, 17, 18, 19, 22, 23, 24, 25 }, aid2 { 6, 7, 20, 8, 20, 15, 16, 18, 19, 22, 23, 21, 21, 24, 26, 25, 26 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 475, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 9 }, { 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 '00000371E07BB0000000000000000000000000000001600000003060 0000000000000001D000001E00180000000C04C19B06331686C00400AA022372300092080220A0 001C88A0AE8C980D66A284B11B94302264DE118AA807B0D0900E20000100000040004000020000 008000000000000000'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 "2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3-phenylpropyl )acetamide" }, { 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 "2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl]-N-(3-phenylpropyl )acetamide" }, { 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 "2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3-pheny lpropyl)acetamide" }, { 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 "2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3-phenylpropyl )acetamide" }, { 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 "2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetrazol-2-yl]-N-(3-phe nylpropyl)ethanamide" }, { 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 "2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]-N-(3-phenylpropyl )acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H23N5O3/c1-27-17-11-10-16(13-18(17)28-2)20-22- 24-25(23-20)14-19(26)21-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2, 1-2H3,(H,21,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VQQPOZXLNDJLSE-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 35, 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 "381.18008961" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "381.4" }, { 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=C(C=C1)C2=NN(N=N2)CC(=O)NCCCC3=CC=CC=C3)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=C(C=C1)C2=NN(N=N2)CC(=O)NCCCC3=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 "2021.05.07" }, value fval { 912, 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 "381.18008961" } }, count { heavy-atom 28, 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 } } }