PC-Compounds ::= { { id { id cid 51625947 }, 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 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 24, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34 }, aid2 { 35, 25, 31, 27, 34, 10, 15, 16, 17, 18, 19, 8, 21, 24, 9, 21, 9, 11, 12, 36, 13, 37, 38, 14, 39, 40, 14, 41, 42, 43, 44, 17, 45, 46, 18, 47, 48, 49, 50, 51, 52, 20, 21, 53, 22, 23, 25, 54, 26, 55, 28, 56, 57, 27, 27, 58, 29, 30, 32, 59, 33, 60, 61, 62, 63, 35, 64, 35, 65, 66, 67, 68 }, order { single, single, 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, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 19, above 5, top 20, bottom 21, below 53, parity clockwise, 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 }, conformers { { x { { 81058, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 80173, 10, -4 }, { 88264, 10, -4 }, { 89955, 10, -4 }, { 94955, 10, -4 }, { 35827, 10, -4 }, { 34782, 10, -4 }, { 26691, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 53147, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 72742, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 70468, 10, -4 }, { 74821, 10, -4 }, { 6739, 10, -3 }, { 84332, 10, -4 }, { 53147, 10, -4 }, { 69469, 10, -4 }, { 86411, 10, -4 }, { 79128, 10, -4 }, { 78979, 10, -4 }, { 41026, 10, -4 }, { 40982, 10, -4 }, { 3543, 10, -3 }, { 21675, 10, -4 }, { 29791, 10, -4 }, { 26916, 10, -4 }, { 19336, 10, -4 }, { 14984, 10, -4 }, { 15851, 10, -4 }, { 57133, 10, -4 }, { 49162, 10, -4 }, { 38381, 10, -4 }, { 42366, 10, -4 }, { 67913, 10, -4 }, { 63928, 10, -4 }, { 49162, 10, -4 }, { 57133, 10, -4 }, { 70468, 10, -4 }, { 56438, 10, -4 }, { 84497, 10, -4 }, { 66993, 10, -4 }, { 69456, 10, -4 }, { 84497, 10, -4 }, { 61493, 10, -4 }, { 88939, 10, -4 }, { 46947, 10, -4 }, { 53147, 10, -4 }, { 59347, 10, -4 }, { 64861, 10, -4 }, { 92307, 10, -4 }, { 76028, 10, -4 }, { 84497, 10, -4 }, { 82228, 10, -4 } }, y { { 52881, 10, -4 }, { -37881, 10, -4 }, { -47881, 10, -4 }, { 7119, 10, -4 }, { -2881, 10, -4 }, { 7064, 10, -4 }, { -6949, 10, -4 }, { 9143, 10, -4 }, { 483, 10, -4 }, { 12119, 10, -4 }, { 22064, 10, -4 }, { 8051, 10, -4 }, { 24143, 10, -4 }, { 15483, 10, -4 }, { 12119, 10, -4 }, { -2881, 10, -4 }, { 7119, 10, -4 }, { -7881, 10, -4 }, { -7881, 10, -4 }, { -17881, 10, -4 }, { -2881, 10, -4 }, { -22881, 10, -4 }, { -22881, 10, -4 }, { 13755, 10, -4 }, { -32881, 10, -4 }, { -32881, 10, -4 }, { -37881, 10, -4 }, { 23537, 10, -4 }, { 30228, 10, -4 }, { 26627, 10, -4 }, { -47881, 10, -4 }, { 4001, 10, -3 }, { 36408, 10, -4 }, { -52881, 10, -4 }, { 431, 10, -2 }, { 15496, 10, -4 }, { 22064, 10, -4 }, { 2823, 10, -3 }, { 4407, 10, -4 }, { 2682, 10, -4 }, { 3004, 10, -3 }, { 26665, 10, -4 }, { 19127, 10, -4 }, { 10875, 10, -4 }, { 16868, 10, -4 }, { 16868, 10, -4 }, { -1805, 10, -4 }, { -8707, 10, -4 }, { 6042, 10, -4 }, { 12945, 10, -4 }, { -12631, 10, -4 }, { -12631, 10, -4 }, { -1681, 10, -4 }, { -19781, 10, -4 }, { -19781, 10, -4 }, { 16078, 10, -4 }, { 8497, 10, -4 }, { -35981, 10, -4 }, { 28312, 10, -4 }, { 22478, 10, -4 }, { -47881, 10, -4 }, { -54081, 10, -4 }, { -47881, 10, -4 }, { 44158, 10, -4 }, { 38324, 10, -4 }, { -58251, 10, -4 }, { -55981, 10, -4 }, { -47512, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 19, 20, 20, 22, 23, 25, 26, 28, 28, 29, 30, 32, 33 }, aid2 { 8, 21, 9, 21, 9, 5, 22, 23, 25, 26, 27, 27, 29, 30, 32, 33, 35, 35 } } } } } }, 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 { 639, 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 8 }, { 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 0 }, { 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 '00000371F07BB1000000000000000000000000000001E20000003C60 8000000000000001D000001F00080000000C2CC19B0E331687080400A2022262240082080320A0 801DC8003E8C888D662284B91B94302A64C0138AA807B0D0B30E20000100000040004000020000 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-fluoroph enyl)methyl]tetrazol-5-yl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-fluoroph enyl)methyl]-5-tetrazolyl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-f luorophenyl)methyl]tetrazol-5-yl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-fluoroph enyl)methyl]tetrazol-5-yl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-[(4-fluoroph enyl)methyl]-1,2,3,4-tetrazol-5-yl]methyl]piperazine" }, { 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 "1-cyclopentyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-(4-fluoroben zyl)tetrazol-5-yl]methyl]piperazine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H33FN6O2/c1-34-23-12-9-20(17-24(23)35-2)25(32- 15-13-31(14-16-32)22-5-3-4-6-22)26-28-29-30-33(26)18-19-7-10-21(27)11-8-19/h7- 12,17,22,25H,3-6,13-16,18H2,1-2H3/t25-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CARNRNMYCTYGAG-VWLOTQADSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 38, 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 "480.26490248" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H33FN6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C(C2=NN=NN2CC3=CC=C(C=C3)F)N4CCN(CC4)C5CCC C5)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)[C@@H](C2=NN=NN2CC3=CC=C(C=C3)F)N4CCN(CC4) C5CCCC5)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 { 685, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "480.26490248" } }, count { heavy-atom 35, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }