PC-Compounds ::= { { id { id cid 56604863 }, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, 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, 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, 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, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 24, 25, 32, 35, 34, 36, 11, 18, 25, 17, 24, 60, 8, 9, 27, 28, 10, 28, 12, 13, 37, 14, 38, 39, 15, 40, 41, 16, 42, 43, 16, 44, 45, 46, 47, 19, 20, 48, 24, 26, 49, 21, 50, 51, 22, 52, 53, 23, 54, 55, 23, 56, 57, 58, 59, 27, 61, 62, 63, 64, 65, 29, 30, 31, 32, 66, 33, 67, 34, 34, 68, 69, 70, 71, 72, 73, 74 }, 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, 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 18, above 5, top 24, bottom 26, below 49, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { 55714, 10, -4 }, { 83292, 10, -4 }, { 62837, 10, -4 }, { 80158, 10, -4 }, { 67469, 10, -4 }, { 41701, 10, -4 }, { 75158, 10, -4 }, { 72067, 10, -4 }, { 85158, 10, -4 }, { 88248, 10, -4 }, { 71537, 10, -4 }, { 81482, 10, -4 }, { 65659, 10, -4 }, { 85549, 10, -4 }, { 69726, 10, -4 }, { 79671, 10, -4 }, { 35823, 10, -4 }, { 57524, 10, -4 }, { 3989, 10, -3 }, { 25878, 10, -4 }, { 34013, 10, -4 }, { 2, 10, 0 }, { 24067, 10, -4 }, { 51646, 10, -4 }, { 73347, 10, -4 }, { 53457, 10, -4 }, { 6928, 10, -3 }, { 80158, 10, -4 }, { 80158, 10, -4 }, { 71497, 10, -4 }, { 88818, 10, -4 }, { 71497, 10, -4 }, { 88818, 10, -4 }, { 80158, 10, -4 }, { 54177, 10, -4 }, { 88818, 10, -4 }, { 6537, 10, -3 }, { 81049, 10, -4 }, { 87498, 10, -4 }, { 60519, 10, -4 }, { 61352, 10, -4 }, { 90689, 10, -4 }, { 89856, 10, -4 }, { 70159, 10, -4 }, { 6371, 10, -3 }, { 85244, 10, -4 }, { 77962, 10, -4 }, { 33301, 10, -4 }, { 61168, 10, -4 }, { 4503, 10, -3 }, { 44197, 10, -4 }, { 20305, 10, -4 }, { 27587, 10, -4 }, { 39585, 10, -4 }, { 32304, 10, -4 }, { 1486, 10, -3 }, { 15693, 10, -4 }, { 245, 10, -2 }, { 18052, 10, -4 }, { 39179, 10, -4 }, { 47793, 10, -4 }, { 50935, 10, -4 }, { 59121, 10, -4 }, { 6414, 10, -3 }, { 64973, 10, -4 }, { 66128, 10, -4 }, { 94187, 10, -4 }, { 94187, 10, -4 }, { 57277, 10, -4 }, { 48807, 10, -4 }, { 51077, 10, -4 }, { 85718, 10, -4 }, { 94187, 10, -4 }, { 91918, 10, -4 } }, y { { 43375, 10, -4 }, { 20149, 10, -4 }, { -4351, 10, -3 }, { -5351, 10, -3 }, { 27194, 10, -4 }, { 33194, 10, -4 }, { 1879, 10, -4 }, { -7632, 10, -4 }, { 1879, 10, -4 }, { -7632, 10, -4 }, { 3633, 10, -3 }, { 37375, 10, -4 }, { 4442, 10, -3 }, { 46511, 10, -4 }, { 53556, 10, -4 }, { 54601, 10, -4 }, { 41284, 10, -4 }, { 26149, 10, -4 }, { 5042, 10, -3 }, { 40239, 10, -4 }, { 5851, 10, -3 }, { 48329, 10, -4 }, { 57464, 10, -4 }, { 34239, 10, -4 }, { 19104, 10, -4 }, { 17014, 10, -4 }, { 9969, 10, -4 }, { -1351, 10, -3 }, { -2351, 10, -3 }, { -2851, 10, -3 }, { -2851, 10, -3 }, { -3851, 10, -3 }, { -3851, 10, -3 }, { -4351, 10, -3 }, { -3851, 10, -3 }, { -5851, 10, -3 }, { 35682, 10, -4 }, { 3119, 10, -3 }, { 35875, 10, -4 }, { 47887, 10, -4 }, { 3996, 10, -3 }, { 43044, 10, -4 }, { 5097, 10, -3 }, { 5974, 10, -3 }, { 55055, 10, -4 }, { 57319, 10, -4 }, { 60561, 10, -4 }, { 3562, 10, -3 }, { 21133, 10, -4 }, { 46953, 10, -4 }, { 5488, 10, -3 }, { 37521, 10, -4 }, { 34279, 10, -4 }, { 61228, 10, -4 }, { 6447, 10, -3 }, { 51796, 10, -4 }, { 43869, 10, -4 }, { 63649, 10, -4 }, { 58964, 10, -4 }, { 2753, 10, -3 }, { 19535, 10, -4 }, { 1135, 10, -3 }, { 14492, 10, -4 }, { 13436, 10, -4 }, { 5509, 10, -4 }, { -2541, 10, -3 }, { -2541, 10, -3 }, { -4161, 10, -3 }, { -3314, 10, -3 }, { -3541, 10, -3 }, { -43879, 10, -4 }, { -63879, 10, -4 }, { -6161, 10, -3 }, { -5314, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 18, 29, 29, 30, 31, 32, 33 }, aid2 { 8, 9, 28, 10, 28, 26, 30, 31, 32, 33, 34, 34 } } } } } }, 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 { 715, 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 '00000371F07BB8000000000000000000000000000001600000003060 C000000000000001C000001E00180000000C2CC19B06331687C00400AA022372300092080220A0 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-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetr azol-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-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)-2-t etrazolyl]-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-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphen yl)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-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetr azol-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-cyclohexyl-2-[cyclohexyl-[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-cyclohexyl-2-[cyclohexyl-[2-[5-(3,4-dimethoxyphenyl)tetr azol-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/C26H38N6O4/c1-18(26(34)27-20-10-6-4-7-11-20)32(21 -12-8-5-9-13-21)24(33)17-31-29-25(28-30-31)19-14-15-22(35-2)23(16-19)36-3/h14- 16,18,20-21H,4-13,17H2,1-3H3,(H,27,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CNOYCIWQIHMDEN-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 { 47, 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 "498.29545371" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H38N6O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "498.6" }, { 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)NC1CCCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C 4)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)NC1CCCCC1)N(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=C(C=C 4)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 "498.29545371" } }, count { heavy-atom 36, 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 } } }