PC-Compounds ::= { { id { id cid 53347967 }, 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 }, 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, 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, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 16, 19, 26, 29, 27, 30, 11, 16, 40, 17, 19, 20, 8, 9, 21, 22, 10, 22, 12, 13, 31, 14, 32, 33, 15, 34, 35, 15, 36, 37, 38, 39, 17, 18, 41, 42, 43, 44, 21, 45, 46, 47, 48, 49, 23, 24, 25, 26, 50, 28, 51, 27, 28, 52, 53, 54, 55, 56, 57, 58 }, 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, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 17, above 6, top 16, bottom 18, below 41, 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 }, conformers { { x { { 24955, 10, -4 }, { 52534, 10, -4 }, { 32079, 10, -4 }, { 49399, 10, -4 }, { 38968, 10, -4 }, { 36711, 10, -4 }, { 44399, 10, -4 }, { 41309, 10, -4 }, { 54399, 10, -4 }, { 5749, 10, -3 }, { 3309, 10, -3 }, { 3618, 10, -3 }, { 2309, 10, -3 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 34901, 10, -4 }, { 40778, 10, -4 }, { 50724, 10, -4 }, { 42589, 10, -4 }, { 26766, 10, -4 }, { 38522, 10, -4 }, { 49399, 10, -4 }, { 49399, 10, -4 }, { 40739, 10, -4 }, { 5806, 10, -3 }, { 40739, 10, -4 }, { 49399, 10, -4 }, { 5806, 10, -3 }, { 23419, 10, -4 }, { 5806, 10, -3 }, { 39214, 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 }, { 45134, 10, -4 }, { 34612, 10, -4 }, { 51372, 10, -4 }, { 5689, 10, -3 }, { 50076, 10, -4 }, { 26118, 10, -4 }, { 206, 10, -2 }, { 27414, 10, -4 }, { 33382, 10, -4 }, { 34215, 10, -4 }, { 3537, 10, -3 }, { 63429, 10, -4 }, { 63429, 10, -4 }, { 26519, 10, -4 }, { 18049, 10, -4 }, { 20319, 10, -4 }, { 5496, 10, -3 }, { 63429, 10, -4 }, { 6116, 10, -3 } }, y { { 34113, 10, -4 }, { 10887, 10, -4 }, { -52772, 10, -4 }, { -62772, 10, -4 }, { 44293, 10, -4 }, { 17932, 10, -4 }, { -7384, 10, -4 }, { -16894, 10, -4 }, { -7384, 10, -4 }, { -16894, 10, -4 }, { 52383, 10, -4 }, { 61894, 10, -4 }, { 52383, 10, -4 }, { 67772, 10, -4 }, { 61894, 10, -4 }, { 35158, 10, -4 }, { 27068, 10, -4 }, { 28113, 10, -4 }, { 9842, 10, -4 }, { 16887, 10, -4 }, { 707, 10, -4 }, { -22772, 10, -4 }, { -32772, 10, -4 }, { -37772, 10, -4 }, { -37772, 10, -4 }, { -47772, 10, -4 }, { -52772, 10, -4 }, { -47772, 10, -4 }, { -47772, 10, -4 }, { -67772, 10, -4 }, { 53353, 10, -4 }, { 59372, 10, -4 }, { 67263, 10, -4 }, { 51094, 10, -4 }, { 46217, 10, -4 }, { 72379, 10, -4 }, { 72379, 10, -4 }, { 67263, 10, -4 }, { 59372, 10, -4 }, { 44941, 10, -4 }, { 2642, 10, -3 }, { 21947, 10, -4 }, { 28761, 10, -4 }, { 34279, 10, -4 }, { 23053, 10, -4 }, { 16239, 10, -4 }, { 10721, 10, -4 }, { 4174, 10, -4 }, { -3753, 10, -4 }, { -34672, 10, -4 }, { -34672, 10, -4 }, { -50872, 10, -4 }, { -42403, 10, -4 }, { -44672, 10, -4 }, { -53141, 10, -4 }, { -73141, 10, -4 }, { -70872, 10, -4 }, { -62403, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 17, 23, 23, 24, 25, 26, 27 }, aid2 { 8, 9, 22, 10, 22, 18, 24, 25, 26, 28, 27, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 588, 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 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 "2021.05.07" }, value binary '00000371E07BB8000000000000000000000000000001E20000003000 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-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl] acetyl]-methyl-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-[[2-[5-(3,4-dimethoxyphenyl)-2-tetrazolyl] -1-oxoethyl]-methylamino]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-[[2-[5-(3,4-dimethoxyphenyl)tetrazo l-2-yl]acetyl]-methylamino]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-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl] acetyl]-methylamino]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-[2-[5-(3,4-dimethoxyphenyl)-1,2,3,4-tetraz ol-2-yl]ethanoyl-methyl-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-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl] acetyl]-methyl-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/C20H28N6O4/c1-13(20(28)21-15-7-5-6-8-15)25(2)18(2 7)12-26-23-19(22-24-26)14-9-10-16(29-3)17(11-14)30-4/h9-11,13,15H,5-8,12H2,1-4 H3,(H,21,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "YFOSTTFMWGXESG-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 { 24, 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 "416.21720340" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H28N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "416.5" }, { 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(C)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)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(C)C(=O)CN2N=C(N=N2)C3=CC(=C(C=C3)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 "416.21720340" } }, count { heavy-atom 30, 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 } } }