PC-Compounds ::= { { id { id cid 51687199 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 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, 14, 14, 15, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 22, 27, 24, 28, 25, 29, 10, 11, 12, 13, 14, 17, 8, 16, 21, 9, 16, 9, 13, 30, 31, 14, 32, 33, 15, 16, 34, 35, 36, 37, 38, 18, 19, 20, 39, 40, 22, 41, 23, 42, 26, 43, 25, 44, 45, 24, 24, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 4, top 15, bottom 16, below 34, 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 }, conformers { { x { { 54641, 10, -4 }, { 71962, 10, -4 }, { 68883, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 81667, 10, -4 }, { 89757, 10, -4 }, { 91448, 10, -4 }, { 96448, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 74236, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 76315, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 70962, 10, -4 }, { 69407, 10, -4 }, { 65422, 10, -4 }, { 50656, 10, -4 }, { 58626, 10, -4 }, { 66592, 10, -4 }, { 58626, 10, -4 }, { 50656, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 57932, 10, -4 }, { 85991, 10, -4 }, { 2866, 10, -3 }, { 68487, 10, -4 }, { 7095, 10, -3 }, { 85991, 10, -4 }, { 82063, 10, -4 }, { 796, 10, -2 }, { 2, 10, 0 }, { 14631, 10, -4 }, { 48441, 10, -4 }, { 54641, 10, -4 }, { 60841, 10, -4 }, { 77522, 10, -4 }, { 85991, 10, -4 }, { 83722, 10, -4 }, { 77027, 10, -4 }, { 72252, 10, -4 }, { 64898, 10, -4 } }, y { { -31445, 10, -4 }, { -41445, 10, -4 }, { 36664, 10, -4 }, { 3555, 10, -4 }, { 13555, 10, -4 }, { 135, 10, -2 }, { -513, 10, -4 }, { 15579, 10, -4 }, { 6919, 10, -4 }, { 13555, 10, -4 }, { -1445, 10, -4 }, { -1445, 10, -4 }, { 18555, 10, -4 }, { 3555, 10, -4 }, { -11445, 10, -4 }, { 3555, 10, -4 }, { 18555, 10, -4 }, { -16445, 10, -4 }, { -16445, 10, -4 }, { 13555, 10, -4 }, { 20191, 10, -4 }, { -26445, 10, -4 }, { -26445, 10, -4 }, { -31445, 10, -4 }, { 29973, 10, -4 }, { 18555, 10, -4 }, { -41445, 10, -4 }, { -46445, 10, -4 }, { 46445, 10, -4 }, { 12478, 10, -4 }, { 19381, 10, -4 }, { -6195, 10, -4 }, { -6195, 10, -4 }, { -4545, 10, -4 }, { 23304, 10, -4 }, { 23304, 10, -4 }, { 4631, 10, -4 }, { -2271, 10, -4 }, { 23304, 10, -4 }, { 23304, 10, -4 }, { -13345, 10, -4 }, { -13345, 10, -4 }, { 7355, 10, -4 }, { 22514, 10, -4 }, { 14933, 10, -4 }, { -29545, 10, -4 }, { 2765, 10, -3 }, { 3523, 10, -3 }, { 24755, 10, -4 }, { 15455, 10, -4 }, { -41445, 10, -4 }, { -47645, 10, -4 }, { -41445, 10, -4 }, { -51815, 10, -4 }, { -49545, 10, -4 }, { -41076, 10, -4 }, { 45156, 10, -4 }, { 5251, 10, -3 }, { 47734, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 12, 15, 15, 18, 19, 22, 23 }, aid2 { 8, 16, 9, 16, 9, 4, 18, 19, 22, 23, 24, 24 } } } } } }, 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 { 491, 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 10 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C40 0000000000000001C000001E00080000000C2CE19B06331687080400A2022262240082080320A0 801DC8003E8C888F662284B91B95302A64C0139AA807B0D0B30E20000100000040004000020000 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-allyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)te trazol-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-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)-5-tetrazo lyl]methyl]-4-prop-2-enylpiperazine" }, { 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-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tet razol-5-yl]methyl]-4-prop-2-enylpiperazine" }, { 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-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)tetrazol-5 -yl]methyl]-4-prop-2-enylpiperazine" }, { 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-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)-1,2,3,4-t etrazol-5-yl]methyl]-4-prop-2-enyl-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-allyl-4-[(S)-(3,4-dimethoxyphenyl)-[1-(2-methoxyethyl)te trazol-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/C20H30N6O3/c1-5-8-24-9-11-25(12-10-24)19(20-21-22 -23-26(20)13-14-27-2)16-6-7-17(28-3)18(15-16)29-4/h5-7,15,19H,1,8-14H2,2-4H3/t 19-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MBGSNPOWUKYNSV-IBGZPJMESA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 13, 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 "402.23793884" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H30N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "402.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1C(=NN=N1)C(C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)CC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COCCN1C(=NN=N1)[C@H](C2=CC(=C(C=C2)OC)OC)N3CCN(CC3)CC=C" }, { 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 { 778, 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 "402.23793884" } }, count { heavy-atom 29, 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 } } }