PC-Compounds ::= { { id { id cid 53347965 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, n, 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, 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, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 22, 22, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 20, 21, 28, 31, 30, 32, 11, 14, 20, 15, 21, 48, 8, 9, 23, 24, 10, 24, 12, 13, 33, 13, 34, 35, 36, 37, 21, 22, 38, 16, 17, 39, 18, 40, 41, 19, 42, 43, 19, 44, 45, 46, 47, 23, 49, 50, 51, 52, 53, 25, 26, 27, 28, 54, 29, 55, 30, 30, 56, 57, 58, 59, 60, 61, 62 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, 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 } }, stereo { tetrahedral { center 14, above 5, top 21, bottom 22, below 38, parity any, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 80559, 10, -4 }, { 52981, 10, -4 }, { 60104, 10, -4 }, { 77425, 10, -4 }, { 64736, 10, -4 }, { 38968, 10, -4 }, { 72425, 10, -4 }, { 69334, 10, -4 }, { 82425, 10, -4 }, { 85515, 10, -4 }, { 68804, 10, -4 }, { 76894, 10, -4 }, { 67758, 10, -4 }, { 54791, 10, -4 }, { 3309, 10, -3 }, { 3618, 10, -3 }, { 2309, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 70614, 10, -4 }, { 48913, 10, -4 }, { 50724, 10, -4 }, { 66547, 10, -4 }, { 77425, 10, -4 }, { 77425, 10, -4 }, { 68764, 10, -4 }, { 86085, 10, -4 }, { 68764, 10, -4 }, { 86085, 10, -4 }, { 77425, 10, -4 }, { 51444, 10, -4 }, { 86085, 10, -4 }, { 6268, 10, -3 }, { 81354, 10, -4 }, { 80361, 10, -4 }, { 69258, 10, -4 }, { 61574, 10, -4 }, { 57313, 10, -4 }, { 30275, 10, -4 }, { 41844, 10, -4 }, { 3928, 10, -3 }, { 17026, 10, -4 }, { 23738, 10, -4 }, { 32239, 10, -4 }, { 23942, 10, -4 }, { 169, 10, -2 }, { 14336, 10, -4 }, { 36446, 10, -4 }, { 4506, 10, -3 }, { 48202, 10, -4 }, { 56388, 10, -4 }, { 61407, 10, -4 }, { 6224, 10, -3 }, { 63395, 10, -4 }, { 91454, 10, -4 }, { 91454, 10, -4 }, { 54544, 10, -4 }, { 46074, 10, -4 }, { 48344, 10, -4 }, { 82985, 10, -4 }, { 91454, 10, -4 }, { 89185, 10, -4 } }, y { { 21068, 10, -4 }, { 44293, 10, -4 }, { -42591, 10, -4 }, { -52591, 10, -4 }, { 28113, 10, -4 }, { 34113, 10, -4 }, { 2797, 10, -4 }, { -6713, 10, -4 }, { 2797, 10, -4 }, { -6713, 10, -4 }, { 37248, 10, -4 }, { 43126, 10, -4 }, { 47194, 10, -4 }, { 27068, 10, -4 }, { 42203, 10, -4 }, { 51713, 10, -4 }, { 42203, 10, -4 }, { 57591, 10, -4 }, { 51713, 10, -4 }, { 20023, 10, -4 }, { 35158, 10, -4 }, { 17932, 10, -4 }, { 10887, 10, -4 }, { -12591, 10, -4 }, { -22591, 10, -4 }, { -27591, 10, -4 }, { -27591, 10, -4 }, { -37591, 10, -4 }, { -37591, 10, -4 }, { -42591, 10, -4 }, { -37591, 10, -4 }, { -57591, 10, -4 }, { 38218, 10, -4 }, { 38819, 10, -4 }, { 48266, 10, -4 }, { 5321, 10, -3 }, { 47626, 10, -4 }, { 32732, 10, -4 }, { 36678, 10, -4 }, { 49192, 10, -4 }, { 57083, 10, -4 }, { 40914, 10, -4 }, { 36037, 10, -4 }, { 62199, 10, -4 }, { 62199, 10, -4 }, { 57083, 10, -4 }, { 49192, 10, -4 }, { 28449, 10, -4 }, { 20454, 10, -4 }, { 12268, 10, -4 }, { 1541, 10, -3 }, { 14354, 10, -4 }, { 6427, 10, -4 }, { -24491, 10, -4 }, { -24491, 10, -4 }, { -40691, 10, -4 }, { -32222, 10, -4 }, { -34491, 10, -4 }, { -42961, 10, -4 }, { -62961, 10, -4 }, { -60691, 10, -4 }, { -52222, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 14, 25, 25, 26, 27, 28, 29 }, aid2 { 8, 9, 24, 10, 24, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 656, 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 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 '00000371E07BB8000000000000000000000018000001E20000003000 0000000000000001C000001E00180000000C2CC19B06331687C00400AA022372300092080220A0 001C88A1AE8C980D66A284B13B94302264DE118AA807B0D0100E20000100000040004000020000 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 "N-cyclopentyl-2-[cyclopropyl-[2-[5-(3,4-dimethoxyphenyl)te trazol-2-yl]acetyl]amino]propanamide" }, { 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 "N-cyclopentyl-2-[cyclopropyl-[2-[5-(3,4-dimethoxyphenyl)-2 -tetrazolyl]-1-oxoethyl]amino]propanamide" }, { 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 "N-cyclopentyl-2-[cyclopropyl-[2-[5-(3,4-dimethoxyph enyl)tetrazol-2-yl]acetyl]amino]propanamide" }, { 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 "N-cyclopentyl-2-[cyclopropyl-[2-[5-(3,4-dimethoxyphenyl)te trazol-2-yl]acetyl]amino]propanamide" }, { 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 "N-cyclopentyl-2-[cyclopropyl-[2-[5-(3,4-dimethoxyphenyl)-1 ,2,3,4-tetrazol-2-yl]ethanoyl]amino]propanamide" }, { 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 "N-cyclopentyl-2-[cyclopropyl-[2-[5-(3,4-dimethoxyphenyl)te trazol-2-yl]acetyl]amino]propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H30N6O4/c1-14(22(30)23-16-6-4-5-7-16)28(17-9-1 0-17)20(29)13-27-25-21(24-26-27)15-8-11-18(31-2)19(12-15)32-3/h8,11-12,14,16-1 7H,4-7,9-10,13H2,1-3H3,(H,23,30)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JEZHXFMCQQCLFK-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 { 29, 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 "442.23285346" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H30N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC1CCCC1)N(C2CC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC )OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C(=O)NC1CCCC1)N(C2CC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C4)OC )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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.23285346" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }