PC-Compounds ::= { { id { id cid 70636857 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 30 }, aid2 { 20, 21, 29, 61, 29, 25, 28, 9, 10, 11, 15, 9, 12, 13, 31, 10, 12, 14, 32, 11, 13, 14, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 16, 17, 18, 46, 19, 47, 20, 48, 20, 49, 22, 50, 51, 23, 52, 53, 24, 54, 55, 25, 56, 57, 26, 27, 29, 30, 58, 30, 59, 60 }, order { single, single, single, single, double, single, 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, single, single, single, single, single, single, single, double, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 3673, 10, -3 }, { 80031, 10, -4 }, { 62711, 10, -4 }, { 6271, 10, -3 }, { 3673, 10, -3 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 45092, 10, -4 }, { 29819, 10, -4 }, { 28368, 10, -4 }, { 38876, 10, -4 }, { 3673, 10, -3 }, { 2, 10, 0 }, { 3673, 10, -3 }, { 4539, 10, -3 }, { 2807, 10, -3 }, { 4539, 10, -3 }, { 2807, 10, -3 }, { 3673, 10, -3 }, { 4539, 10, -3 }, { 4539, 10, -3 }, { 5405, 10, -3 }, { 5405, 10, -3 }, { 6271, 10, -3 }, { 71371, 10, -4 }, { 80031, 10, -4 }, { 71371, 10, -4 }, { 71371, 10, -4 }, { 80031, 10, -4 }, { 51016, 10, -4 }, { 28478, 10, -4 }, { 33444, 10, -4 }, { 51198, 10, -4 }, { 47212, 10, -4 }, { 26383, 10, -4 }, { 23885, 10, -4 }, { 26247, 10, -4 }, { 22262, 10, -4 }, { 35782, 10, -4 }, { 44127, 10, -4 }, { 4043, 10, -3 }, { 3303, 10, -3 }, { 15188, 10, -4 }, { 18068, 10, -4 }, { 5076, 10, -3 }, { 227, 10, -2 }, { 5076, 10, -3 }, { 227, 10, -2 }, { 47511, 10, -4 }, { 51496, 10, -4 }, { 4327, 10, -3 }, { 39284, 10, -4 }, { 56171, 10, -4 }, { 60156, 10, -4 }, { 5193, 10, -3 }, { 47944, 10, -4 }, { 854, 10, -2 }, { 71371, 10, -4 }, { 854, 10, -2 }, { 80031, 10, -4 } }, y { { 6801, 10, -4 }, { 21801, 10, -4 }, { 21801, 10, -4 }, { 51801, 10, -4 }, { -33199, 10, -4 }, { -47682, 10, -4 }, { -52033, 10, -4 }, { -47682, 10, -4 }, { -38027, 10, -4 }, { -4158, 10, -3 }, { -38027, 10, -4 }, { -56801, 10, -4 }, { -5071, 10, -3 }, { -5251, 10, -3 }, { -23199, 10, -4 }, { -18199, 10, -4 }, { -18199, 10, -4 }, { -8199, 10, -4 }, { -8199, 10, -4 }, { -3199, 10, -4 }, { 11801, 10, -4 }, { 21801, 10, -4 }, { 26801, 10, -4 }, { 36801, 10, -4 }, { 41801, 10, -4 }, { 36801, 10, -4 }, { 41801, 10, -4 }, { 56801, 10, -4 }, { 26801, 10, -4 }, { 51801, 10, -4 }, { -49509, 10, -4 }, { -58086, 10, -4 }, { -44122, 10, -4 }, { -39103, 10, -4 }, { -32201, 10, -4 }, { -3642, 10, -3 }, { -43375, 10, -4 }, { -32201, 10, -4 }, { -39103, 10, -4 }, { -62174, 10, -4 }, { -60097, 10, -4 }, { -55685, 10, -4 }, { -55685, 10, -4 }, { -48601, 10, -4 }, { -58401, 10, -4 }, { -21299, 10, -4 }, { -21299, 10, -4 }, { -5099, 10, -4 }, { -5099, 10, -4 }, { 5975, 10, -4 }, { 12878, 10, -4 }, { 27627, 10, -4 }, { 20724, 10, -4 }, { 20975, 10, -4 }, { 27878, 10, -4 }, { 42627, 10, -4 }, { 35724, 10, -4 }, { 38701, 10, -4 }, { 63001, 10, -4 }, { 54901, 10, -4 }, { 15601, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 15, 15, 16, 17, 18, 19, 25, 26, 27, 28 }, aid2 { 25, 28, 16, 17, 18, 19, 20, 20, 26, 27, 30, 30 } } } } } }, 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 { 556, 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 4 }, { 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 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 "2021.10.14" }, value binary '00000371E07A30000000000000000000000000000000000000003C60 C183000000000001C000001E00000800000F0CE19E063C8E92081600A80334F74C008288203522 2008D8213E6CD80C26FAC4B59B8679A8E6C011C8F9C798D9F38FA0000000000000004000040000 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 "2-[4-[4-(1-adamantyl)phenoxy]butyl]pyridine-3-carboxylic acid" }, { 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 "2-[4-[4-(1-adamantyl)phenoxy]butyl]-3-pyridinecarboxylic acid" }, { 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 "2-[4-[4-(1-adamantyl)phenoxy]butyl]pyridine-3-carboxylic acid" }, { 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 "2-[4-[4-(1-adamantyl)phenoxy]butyl]pyridine-3-carboxylic acid" }, { 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 "2-[4-[4-(1-adamantyl)phenoxy]butyl]pyridine-3-carboxylic acid" }, { 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 "2-[4-[4-(1-adamantyl)phenoxy]butyl]nicotinic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C26H31NO3/c28-25(29)23-4-3-10-27-24(23)5-1-2-11-3 0-22-8-6-21(7-9-22)26-15-18-12-19(16-26)14-20(13-18)17-26/h3-4,6-10,18-20H,1-2 ,5,11-17H2,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "WNEUOGZBGFFGFB-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 { 65, 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 "405.23039385" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C26H31NO3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "405.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)OCCCCC5=C(C=CC=N5)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)OCCCCC5=C(C=CC=N5)C(=O)O" }, { 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 { 594, 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 "405.23039385" } }, count { heavy-atom 30, 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 } } }