PC-Compounds ::= { { id { id cid 53347992 }, 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 }, element { f, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 9, 10, 10, 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, 23, 24, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 30, 22, 23, 10, 19, 23, 13, 22, 54, 7, 8, 25, 26, 9, 26, 11, 12, 33, 14, 34, 35, 15, 36, 37, 17, 18, 38, 16, 39, 40, 16, 41, 42, 43, 44, 20, 45, 46, 21, 47, 48, 22, 24, 49, 21, 50, 51, 52, 53, 25, 55, 56, 57, 58, 59, 27, 28, 29, 30, 60, 31, 61, 32, 32, 62, 63 }, order { single, double, double, 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, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 4, top 22, bottom 24, 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 }, conformers { { x { { 60104, 10, -4 }, { 52981, 10, -4 }, { 80559, 10, -4 }, { 64736, 10, -4 }, { 38968, 10, -4 }, { 72425, 10, -4 }, { 69334, 10, -4 }, { 82425, 10, -4 }, { 85515, 10, -4 }, { 68804, 10, -4 }, { 78749, 10, -4 }, { 62926, 10, -4 }, { 3309, 10, -3 }, { 82816, 10, -4 }, { 66993, 10, -4 }, { 76938, 10, -4 }, { 3618, 10, -3 }, { 2309, 10, -3 }, { 54791, 10, -4 }, { 2809, 10, -3 }, { 2, 10, 0 }, { 48913, 10, -4 }, { 70614, 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 }, { 62638, 10, -4 }, { 78316, 10, -4 }, { 84765, 10, -4 }, { 57786, 10, -4 }, { 58619, 10, -4 }, { 30275, 10, -4 }, { 87956, 10, -4 }, { 87123, 10, -4 }, { 67426, 10, -4 }, { 60977, 10, -4 }, { 82511, 10, -4 }, { 7523, 10, -3 }, { 41844, 10, -4 }, { 3928, 10, -3 }, { 17026, 10, -4 }, { 23738, 10, -4 }, { 57313, 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 }, { 77425, 10, -4 } }, y { { -50091, 10, -4 }, { 36793, 10, -4 }, { 13568, 10, -4 }, { 20613, 10, -4 }, { 26613, 10, -4 }, { -4703, 10, -4 }, { -14213, 10, -4 }, { -4703, 10, -4 }, { -14213, 10, -4 }, { 29748, 10, -4 }, { 30794, 10, -4 }, { 37839, 10, -4 }, { 34703, 10, -4 }, { 39929, 10, -4 }, { 46974, 10, -4 }, { 48019, 10, -4 }, { 44213, 10, -4 }, { 34703, 10, -4 }, { 19568, 10, -4 }, { 50091, 10, -4 }, { 44213, 10, -4 }, { 27658, 10, -4 }, { 12523, 10, -4 }, { 10432, 10, -4 }, { 3387, 10, -4 }, { -20091, 10, -4 }, { -30091, 10, -4 }, { -35091, 10, -4 }, { -35091, 10, -4 }, { -45091, 10, -4 }, { -45091, 10, -4 }, { -50091, 10, -4 }, { 291, 10, -2 }, { 24609, 10, -4 }, { 29294, 10, -4 }, { 41306, 10, -4 }, { 33379, 10, -4 }, { 29178, 10, -4 }, { 36462, 10, -4 }, { 44389, 10, -4 }, { 53159, 10, -4 }, { 48474, 10, -4 }, { 50737, 10, -4 }, { 53979, 10, -4 }, { 41692, 10, -4 }, { 49583, 10, -4 }, { 33414, 10, -4 }, { 28537, 10, -4 }, { 25232, 10, -4 }, { 54699, 10, -4 }, { 54699, 10, -4 }, { 49583, 10, -4 }, { 41692, 10, -4 }, { 20949, 10, -4 }, { 12954, 10, -4 }, { 4768, 10, -4 }, { 7911, 10, -4 }, { 6854, 10, -4 }, { -1073, 10, -4 }, { -31991, 10, -4 }, { -31991, 10, -4 }, { -48191, 10, -4 }, { -56291, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 8, 9, 19, 27, 27, 28, 29, 30, 31 }, aid2 { 7, 8, 26, 9, 26, 24, 28, 29, 30, 31, 32, 32 } } } } } }, 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 { 64, 10, 1 } }, { 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 6 }, { 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 7 }, { 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 '00000371E07BB1000000000000000000000000000001E20000003060 0000000000000001C000001F00180000000C28C19B0C331087C00000AA02237230009200022080 001C88A1A804980860A2809131942000609E008888071080000E00000000000000000000000000 000000000000000000'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 "2-[cyclohexyl-[2-[5-(3-fluorophenyl)tetrazol-2-yl]acetyl]a mino]-N-cyclopentyl-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 "2-[cyclohexyl-[2-[5-(3-fluorophenyl)-2-tetrazolyl]-1-oxoet hyl]amino]-N-cyclopentylpropanamide" }, { 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 "2-[cyclohexyl-[2-[5-(3-fluorophenyl)tetrazol-2-yl]acetyl]a mino]-N-cyclopentylpropanamide" }, { 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 "2-[cyclohexyl-[2-[5-(3-fluorophenyl)tetrazol-2-yl]acetyl]a mino]-N-cyclopentylpropanamide" }, { 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 "2-[cyclohexyl-[2-[5-(3-fluorophenyl)-1,2,3,4-tetrazol-2-yl ]ethanoyl]amino]-N-cyclopentyl-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 "2-[cyclohexyl-[2-[5-(3-fluorophenyl)tetrazol-2-yl]acetyl]a mino]-N-cyclopentyl-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/C23H31FN6O2/c1-16(23(32)25-19-10-5-6-11-19)30(20- 12-3-2-4-13-20)21(31)15-29-27-22(26-28-29)17-8-7-9-18(24)14-17/h7-9,14,16,19-2 0H,2-6,10-13,15H2,1H3,(H,25,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GJAXPTMOYHGQED-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 { 43, 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 "442.24925241" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H31FN6O2" }, { 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(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=CC=C4)F" }, { 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(C2CCCCC2)C(=O)CN3N=C(N=N3)C4=CC(=CC=C4)F" }, { 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 { 93, 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 "442.24925241" } }, 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 } } }