PC-Compounds ::= { { id { id cid 52227650 }, 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 }, element { 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, 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, 3, 4, 4, 4, 5, 6, 6, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 21, 28, 22, 29, 5, 8, 13, 11, 12, 14, 7, 7, 13, 9, 10, 30, 10, 31, 32, 33, 34, 15, 18, 35, 13, 36, 37, 16, 38, 39, 17, 19, 17, 40, 41, 20, 23, 24, 21, 42, 22, 43, 22, 25, 44, 26, 45, 27, 46, 27, 47, 48, 49, 50, 51, 52, 53, 54 }, 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, double, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 4, top 15, bottom 18, below 35, 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 }, conformers { { x { { 2868, 10, -3 }, { 2868, 10, -3 }, { 91007, 10, -4 }, { 72641, 10, -4 }, { 100788, 10, -4 }, { 99097, 10, -4 }, { 105788, 10, -4 }, { 83575, 10, -4 }, { 80485, 10, -4 }, { 73794, 10, -4 }, { 63981, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 5532, 10, -3 }, { 63981, 10, -4 }, { 46381, 10, -4 }, { 46381, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 5532, 10, -3 }, { 72641, 10, -4 }, { 63981, 10, -4 }, { 2, 10, 0 }, { 28718, 10, -4 }, { 80761, 10, -4 }, { 85959, 10, -4 }, { 76668, 10, -4 }, { 68536, 10, -4 }, { 71471, 10, -4 }, { 6935, 10, -3 }, { 77316, 10, -4 }, { 85287, 10, -4 }, { 78747, 10, -4 }, { 74762, 10, -4 }, { 67966, 10, -4 }, { 59995, 10, -4 }, { 46453, 10, -4 }, { 46453, 10, -4 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 49951, 10, -4 }, { 7801, 10, -3 }, { 63981, 10, -4 }, { 23079, 10, -4 }, { 14619, 10, -4 }, { 16921, 10, -4 }, { 34918, 10, -4 }, { 28742, 10, -4 }, { 22518, 10, -4 } }, y { { -815, 10, -4 }, { 19668, 10, -4 }, { 14372, 10, -4 }, { 4426, 10, -4 }, { 16451, 10, -4 }, { 359, 10, -4 }, { 7791, 10, -4 }, { 21063, 10, -4 }, { 30574, 10, -4 }, { 23142, 10, -4 }, { -574, 10, -4 }, { -574, 10, -4 }, { 4426, 10, -4 }, { 14426, 10, -4 }, { 4426, 10, -4 }, { 19426, 10, -4 }, { 14426, 10, -4 }, { -10574, 10, -4 }, { -92, 10, -3 }, { 19773, 10, -4 }, { 4218, 10, -4 }, { 14635, 10, -4 }, { -15574, 10, -4 }, { -15574, 10, -4 }, { -25574, 10, -4 }, { -25574, 10, -4 }, { -30574, 10, -4 }, { 4152, 10, -4 }, { 29668, 10, -4 }, { 15539, 10, -4 }, { 33484, 10, -4 }, { 35459, 10, -4 }, { 26428, 10, -4 }, { 17394, 10, -4 }, { -3674, 10, -4 }, { -5323, 10, -4 }, { -5323, 10, -4 }, { 1335, 10, -3 }, { 20253, 10, -4 }, { 24176, 10, -4 }, { 24176, 10, -4 }, { -712, 10, -3 }, { 25973, 10, -4 }, { -12474, 10, -4 }, { -12474, 10, -4 }, { -28674, 10, -4 }, { -28674, 10, -4 }, { -36774, 10, -4 }, { 9533, 10, -4 }, { 7231, 10, -4 }, { -123, 10, -3 }, { 29644, 10, -4 }, { 35868, 10, -4 }, { 29692, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 6, 6, 11, 15, 15, 17, 18, 18, 19, 20, 21, 23, 24, 25, 26 }, aid2 { 5, 13, 7, 7, 13, 18, 17, 19, 20, 23, 24, 21, 22, 22, 25, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 541, 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 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 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 '00000371E07BB0000000000000000000000018000001600000003C60 80000000000000B1D000001E00080000000C2CC19B06331687080400A2022262240082080320A0 801DC8001E8C888D662284B91B94302A64C0138AA807B0D0F30EA0000100001040004000020000 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 "(1R)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy- 1-phenyl-3,4-dihydro-1H-isoquinoline" }, { 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 "(1R)-2-[(1-cyclopropyl-5-tetrazolyl)methyl]-6,7-dimethoxy- 1-phenyl-3,4-dihydro-1H-isoquinoline" }, { 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 "(1R)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dim ethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline" }, { 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 "(1R)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy- 1-phenyl-3,4-dihydro-1H-isoquinoline" }, { 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 "(1R)-2-[(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)methyl]-6,7-d imethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline" }, { 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 "(1R)-2-[(1-cyclopropyltetrazol-5-yl)methyl]-6,7-dimethoxy- 1-phenyl-3,4-dihydro-1H-isoquinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H25N5O2/c1-28-19-12-16-10-11-26(14-21-23-24-25 -27(21)17-8-9-17)22(15-6-4-3-5-7-15)18(16)13-20(19)29-2/h3-7,12-13,17,22H,8-11 ,14H2,1-2H3/t22-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RYIVBJXJTPZQKZ-JOCHJYFZSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 31, 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 "391.20082506" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H25N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "391.5" }, { 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=C2C(N(CCC2=C1)CC3=NN=NN3C4CC4)C5=CC=CC=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=C2[C@H](N(CCC2=C1)CC3=NN=NN3C4CC4)C5=CC=CC=C5)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 { 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 "391.20082506" } }, 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 } } }