PC-Compounds ::= { { id { id cid 834537 }, 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 }, element { n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 19, 19, 19, 20, 20, 20 }, aid2 { 9, 10, 11, 17, 18, 35, 5, 18, 19, 6, 18, 6, 8, 9, 21, 22, 10, 23, 24, 25, 26, 27, 28, 12, 13, 15, 29, 16, 30, 15, 16, 17, 31, 32, 33, 34, 20, 36, 37, 38, 39, 40 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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 }, conformers { { x { { 3675, 10, -3 }, { 2809, 10, -3 }, { 3618, 10, -3 }, { 2, 10, 0 }, { 3309, 10, -3 }, { 2309, 10, -3 }, { 3175, 10, -3 }, { 4175, 10, -3 }, { 2866, 10, -3 }, { 44841, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45411, 10, -4 }, { 3675, 10, -3 }, { 2809, 10, -3 }, { 45691, 10, -4 }, { 53122, 10, -4 }, { 32398, 10, -4 }, { 25686, 10, -4 }, { 47815, 10, -4 }, { 41102, 10, -4 }, { 22996, 10, -4 }, { 2556, 10, -3 }, { 47941, 10, -4 }, { 50505, 10, -4 }, { 22721, 10, -4 }, { 5078, 10, -3 }, { 22721, 10, -4 }, { 5078, 10, -3 }, { 38871, 10, -4 }, { 42856, 10, -4 }, { 22721, 10, -4 }, { 50577, 10, -4 }, { 4278, 10, -3 }, { 48974, 10, -4 }, { 5773, 10, -3 }, { 57271, 10, -4 } }, y { { 275, 10, -2 }, { -175, 10, -2 }, { -33378, 10, -4 }, { -33378, 10, -4 }, { -42888, 10, -4 }, { -42888, 10, -4 }, { 42888, 10, -4 }, { 42888, 10, -4 }, { 33378, 10, -4 }, { 33378, 10, -4 }, { 175, 10, -2 }, { 125, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -30288, 10, -4 }, { -36979, 10, -4 }, { 49054, 10, -4 }, { 44178, 10, -4 }, { 44178, 10, -4 }, { 49054, 10, -4 }, { 359, 10, -2 }, { 28008, 10, -4 }, { 28008, 10, -4 }, { 359, 10, -2 }, { 156, 10, -2 }, { 156, 10, -2 }, { -6, 10, -2 }, { -6, 10, -2 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -144, 10, -2 }, { -26471, 10, -4 }, { -24813, 10, -4 }, { -41586, 10, -4 }, { -41128, 10, -4 }, { -32372, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 11, 11, 12, 13, 14, 14 }, aid2 { 5, 18, 6, 18, 6, 12, 13, 15, 16, 15, 16 } } } } } }, 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 { 285, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371E0738000000000000000000000000000000162C000003000 0000000000000001C000001C00180000000C08C1180433D087C80000A202244264008200032182 801DC880086488882022C09991842008788002C8C8071080000E08000000000000001000000000 000000000000000000'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 "1-ethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]tetrazol-5-amine" }, { 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 "1-ethyl-N-[[4-(1-pyrrolidinyl)phenyl]methyl]-5-tetrazolami ne" }, { 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 "1-ethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]tetrazol -5-amine" }, { 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 "1-ethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]tetrazol-5-amine" }, { 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 "1-ethyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1,2,3,4-tetraz ol-5-amine" }, { 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 "(1-ethyltetrazol-5-yl)-(4-pyrrolidinobenzyl)amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C14H20N6/c1-2-20-14(16-17-18-20)15-11-12-5-7-13(8 -6-12)19-9-3-4-10-19/h5-8H,2-4,9-11H2,1H3,(H,15,16,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MZLMUWWBEKIWRY-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 { 23, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.17494466" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C14H20N6" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "272.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C(=NN=N1)NCC2=CC=C(C=C2)N3CCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C(=NN=N1)NCC2=CC=C(C=C2)N3CCCC3" }, { 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 { 589, 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 "272.17494466" } }, count { heavy-atom 20, 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 } } }