PC-Compounds ::= { { id { id cid 53314310 }, 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 }, element { cl, 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 }, charge { { aid 1, value -1 } } }, bonds { aid1 { 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, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 31, 30, 32, 10, 11, 12, 13, 14, 17, 8, 15, 18, 9, 15, 9, 15, 16, 33, 13, 34, 35, 14, 36, 37, 38, 39, 40, 41, 19, 20, 42, 43, 44, 21, 45, 46, 22, 47, 23, 48, 24, 49, 50, 25, 51, 25, 52, 26, 27, 53, 28, 54, 29, 55, 30, 30, 56, 57, 58, 59, 60, 61, 62 }, order { 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, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 4, top 15, bottom 16, below 33, 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 }, conformers { { x { { 93158, 10, -4 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 53024, 10, -4 }, { 57182, 10, -4 }, { 57331, 10, -4 }, { 68158, 10, -4 }, { 66466, 10, -4 }, { 73158, 10, -4 }, { 50945, 10, -4 }, { 45592, 10, -4 }, { 62534, 10, -4 }, { 47672, 10, -4 }, { 64614, 10, -4 }, { 58376, 10, -4 }, { 41434, 10, -4 }, { 59261, 10, -4 }, { 48671, 10, -4 }, { 34003, 10, -4 }, { 39355, 10, -4 }, { 48671, 10, -4 }, { 24492, 10, -4 }, { 29844, 10, -4 }, { 4001, 10, -3 }, { 22413, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 5369, 10, -4 }, { 56841, 10, -4 }, { 42307, 10, -4 }, { 39844, 10, -4 }, { 68731, 10, -4 }, { 63397, 10, -4 }, { 41475, 10, -4 }, { 46809, 10, -4 }, { 67899, 10, -4 }, { 70362, 10, -4 }, { 53197, 10, -4 }, { 6055, 10, -3 }, { 65326, 10, -4 }, { 42565, 10, -4 }, { 4655, 10, -3 }, { 35292, 10, -4 }, { 43962, 10, -4 }, { 54776, 10, -4 }, { 50791, 10, -4 }, { 19885, 10, -4 }, { 28555, 10, -4 }, { 16516, 10, -4 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 1732, 10, -3 }, { 4311, 10, -3 }, { 4538, 10, -3 }, { 3691, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 } }, y { { 56098, 10, -4 }, { 106827, 10, -4 }, { 96827, 10, -4 }, { 35409, 10, -4 }, { 15846, 10, -4 }, { 61827, 10, -4 }, { 49803, 10, -4 }, { 65894, 10, -4 }, { 58463, 10, -4 }, { 4519, 10, -3 }, { 28718, 10, -4 }, { 32319, 10, -4 }, { 18936, 10, -4 }, { 22537, 10, -4 }, { 51882, 10, -4 }, { 48281, 10, -4 }, { 6065, 10, -4 }, { 66827, 10, -4 }, { 41589, 10, -4 }, { 58062, 10, -4 }, { 76827, 10, -4 }, { 4468, 10, -3 }, { 61152, 10, -4 }, { 81827, 10, -4 }, { 54461, 10, -4 }, { 91827, 10, -4 }, { 76827, 10, -4 }, { 96827, 10, -4 }, { 81827, 10, -4 }, { 91827, 10, -4 }, { 111827, 10, -4 }, { 91827, 10, -4 }, { 43274, 10, -4 }, { 33976, 10, -4 }, { 26395, 10, -4 }, { 32535, 10, -4 }, { 38458, 10, -4 }, { 1872, 10, -3 }, { 12796, 10, -4 }, { 17279, 10, -4 }, { 2486, 10, -3 }, { 4775, 10, -4 }, { 0, 10, 0 }, { 7354, 10, -4 }, { 67904, 10, -4 }, { 61001, 10, -4 }, { 35525, 10, -4 }, { 62211, 10, -4 }, { 7575, 10, -3 }, { 82653, 10, -4 }, { 40531, 10, -4 }, { 67217, 10, -4 }, { 56377, 10, -4 }, { 94927, 10, -4 }, { 70627, 10, -4 }, { 78727, 10, -4 }, { 106458, 10, -4 }, { 114927, 10, -4 }, { 117196, 10, -4 }, { 97196, 10, -4 }, { 88727, 10, -4 }, { 86458, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 10, 16, 16, 19, 20, 22, 23, 24, 24, 26, 27, 28, 29 }, aid2 { 8, 15, 9, 15, 9, 16, 19, 20, 22, 23, 25, 25, 26, 27, 28, 29, 30, 30 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 526, 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 '00000371E07BB0000400000000000000000000000001600000003C60 8000000000000001D000001E00080000000C2CC19B06331687080400A2022262240082080320A0 801DC8003E8C888D662284B91B94302A64C0138AA80790D0B20E20000100000040004000020000 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-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenyl- methyl]-4-methyl-piperazine;chloride" }, { 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-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-5-tetrazolyl]-phenylm ethyl]-4-methylpiperazine;chloride" }, { 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-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylm ethyl]-4-methylpiperazine;chloride" }, { 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-[[1-[2-(3,4-dimethoxyphenyl)ethyl]tetrazol-5-yl]-phenylm ethyl]-4-methylpiperazine;chloride" }, { 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-[[1-[2-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4-tetrazol-5-yl ]-phenyl-methyl]-4-methyl-piperazine;chloride" }, { 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-[(1-homoveratryltetrazol-5-yl)-phenyl-methyl]-4-methyl-p iperazine;chloride" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H30N6O2.ClH/c1-27-13-15-28(16-14-27)22(19-7-5- 4-6-8-19)23-24-25-26-29(23)12-11-18-9-10-20(30-2)21(17-18)31-3;/h4-10,17,22H,1 1-16H2,1-3H3;1H/p-1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GHMPPIGXWXLQDP-UHFFFAOYSA-M" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "457.2118769" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H30ClN6O2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "458.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C(C2=CC=CC=C2)C3=NN=NN3CCC4=CC(=C(C=C4)OC)OC.[C l-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN1CCN(CC1)C(C2=CC=CC=C2)C3=NN=NN3CCC4=CC(=C(C=C4)OC)OC.[C l-]" }, { 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 "457.2118769" } }, 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 2, tautomers -1 } } }