PC-Compounds ::= { { id { id cid 53313834 }, 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 { cl, o, o, 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, 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, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 29, 31, 31, 31, 32, 32, 32 }, aid2 { 28, 31, 30, 32, 6, 9, 15, 14, 16, 17, 8, 8, 15, 10, 11, 33, 12, 34, 35, 13, 36, 37, 13, 38, 39, 40, 41, 15, 19, 42, 18, 43, 44, 20, 45, 46, 21, 47, 48, 22, 24, 21, 23, 25, 28, 49, 26, 50, 29, 51, 27, 52, 27, 53, 54, 30, 30, 55, 56, 57, 58, 59, 60, 61 }, order { single, single, single, single, single, single, 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, double, single, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 15, bottom 19, below 42, 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 }, conformers { { x { { 93944, 10, -4 }, { 66659, 10, -4 }, { 49338, 10, -4 }, { 59044, 10, -4 }, { 40678, 10, -4 }, { 68825, 10, -4 }, { 67134, 10, -4 }, { 73825, 10, -4 }, { 55954, 10, -4 }, { 61831, 10, -4 }, { 46443, 10, -4 }, { 55954, 10, -4 }, { 46443, 10, -4 }, { 49338, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 49338, 10, -4 }, { 23358, 10, -4 }, { 23358, 10, -4 }, { 57998, 10, -4 }, { 14418, 10, -4 }, { 40678, 10, -4 }, { 14418, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 66659, 10, -4 }, { 40678, 10, -4 }, { 5157, 10, -3 }, { 66439, 10, -4 }, { 66439, 10, -4 }, { 40277, 10, -4 }, { 45154, 10, -4 }, { 61323, 10, -4 }, { 53432, 10, -4 }, { 45154, 10, -4 }, { 40277, 10, -4 }, { 43969, 10, -4 }, { 46784, 10, -4 }, { 42798, 10, -4 }, { 28032, 10, -4 }, { 36003, 10, -4 }, { 36003, 10, -4 }, { 28032, 10, -4 }, { 63368, 10, -4 }, { 1449, 10, -3 }, { 35309, 10, -4 }, { 1449, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 35309, 10, -4 }, { 60459, 10, -4 }, { 66659, 10, -4 }, { 72859, 10, -4 }, { 37578, 10, -4 }, { 35309, 10, -4 }, { 43778, 10, -4 } }, y { { 4582, 10, -3 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 65315, 10, -4 }, { 55369, 10, -4 }, { 67394, 10, -4 }, { 51302, 10, -4 }, { 58733, 10, -4 }, { 74825, 10, -4 }, { 82915, 10, -4 }, { 77915, 10, -4 }, { 91006, 10, -4 }, { 87915, 10, -4 }, { 50369, 10, -4 }, { 55369, 10, -4 }, { 65369, 10, -4 }, { 50369, 10, -4 }, { 70369, 10, -4 }, { 40369, 10, -4 }, { 55369, 10, -4 }, { 65369, 10, -4 }, { 35369, 10, -4 }, { 50023, 10, -4 }, { 35369, 10, -4 }, { 70716, 10, -4 }, { 55161, 10, -4 }, { 65578, 10, -4 }, { 25369, 10, -4 }, { 25369, 10, -4 }, { 20369, 10, -4 }, { 10369, 10, -4 }, { 5369, 10, -4 }, { 70441, 10, -4 }, { 78767, 10, -4 }, { 87064, 10, -4 }, { 78563, 10, -4 }, { 71851, 10, -4 }, { 94106, 10, -4 }, { 9667, 10, -3 }, { 9398, 10, -3 }, { 87267, 10, -4 }, { 47269, 10, -4 }, { 64293, 10, -4 }, { 71195, 10, -4 }, { 4562, 10, -3 }, { 4562, 10, -3 }, { 75119, 10, -4 }, { 75119, 10, -4 }, { 38469, 10, -4 }, { 43823, 10, -4 }, { 38469, 10, -4 }, { 76916, 10, -4 }, { 5204, 10, -3 }, { 68698, 10, -4 }, { 22269, 10, -4 }, { 10369, 10, -4 }, { 4169, 10, -4 }, { 10369, 10, -4 }, { 10739, 10, -4 }, { 2269, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 6, 7, 7, 14, 19, 19, 20, 20, 21, 22, 23, 24, 25, 26, 28, 29 }, aid2 { 6, 15, 8, 8, 15, 19, 22, 24, 21, 23, 25, 28, 26, 29, 27, 27, 30, 30 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.06.29" }, 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 { 574, 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 7 }, { 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 6 }, { 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 '00000371E07BB0000400000000000000000000000001E20000003C60 80000000000000B1D000001E00080000000C2CC19B06331687080400A2022262240082080320A0 801DC8003E8C888D662284B91B94302A64C0138AA807B0D0B30EA0000100001040004000020000 208000000000000000'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-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methy l]-3,4-dihydro-1H-isoquinoline;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 "2-[(1-cyclopentyl-5-tetrazolyl)-(3,4-dimethoxyphenyl)methy l]-3,4-dihydro-1H-isoquinoline;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 "2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methy l]-3,4-dihydro-1H-isoquinoline;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 "2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methy l]-3,4-dihydro-1H-isoquinoline;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 "2-[(1-cyclopentyl-1,2,3,4-tetrazol-5-yl)-(3,4-dimethoxyphe nyl)methyl]-3,4-dihydro-1H-isoquinoline;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 "2-[(1-cyclopentyltetrazol-5-yl)-(3,4-dimethoxyphenyl)methy l]-3,4-dihydro-1H-isoquinoline;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/C24H29N5O2.ClH/c1-30-21-12-11-18(15-22(21)31-2)23 (24-25-26-27-29(24)20-9-5-6-10-20)28-14-13-17-7-3-4-8-19(17)16-28;/h3-4,7-8,11 -12,15,20,23H,5-6,9-10,13-14,16H2,1-2H3;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 "HKKHXTBYOCMPPU-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 "454.2009779" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H29ClN5O2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "455.0" }, { 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=NN2C3CCCC3)N4CCC5=CC=CC=C5C4)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 "COC1=C(C=C(C=C1)C(C2=NN=NN2C3CCCC3)N4CCC5=CC=CC=C5C4)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 { 653, 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 "454.2009779" } }, 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 } } }