PC-Compounds ::= { { id { id cid 65742 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 10, 10, 11, 12, 12, 13, 13, 13, 14, 16, 16, 16, 17, 17, 17 }, aid2 { 11, 30, 14, 16, 15, 17, 5, 7, 13, 6, 10, 18, 9, 11, 8, 19, 20, 9, 21, 22, 12, 23, 24, 25, 14, 15, 26, 27, 28, 29, 15, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 6, bottom 10, below 18, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 72641, 10, -4 }, { 6358, 10, -3 }, { 54641, 10, -4 }, { 63465, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 81282, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 6892, 10, -3 }, { 7875, 10, -3 }, { 74732, 10, -4 }, { 67517, 10, -4 }, { 59534, 10, -4 }, { 57265, 10, -4 }, { 63393, 10, -4 }, { 69664, 10, -4 }, { 45981, 10, -4 }, { 78161, 10, -4 }, { 86639, 10, -4 }, { 84403, 10, -4 }, { 40611, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 } }, y { { -1845, 10, -3 }, { -845, 10, -3 }, { 1155, 10, -3 }, { -3658, 10, -4 }, { -8797, 10, -4 }, { -345, 10, -3 }, { 6758, 10, -4 }, { 11897, 10, -4 }, { 655, 10, -3 }, { -18796, 10, -4 }, { -845, 10, -3 }, { 1155, 10, -3 }, { -8692, 10, -4 }, { -345, 10, -3 }, { 655, 10, -3 }, { -345, 10, -3 }, { 2155, 10, -3 }, { -11948, 10, -4 }, { 5697, 10, -4 }, { 12595, 10, -4 }, { 16687, 10, -4 }, { 16594, 10, -4 }, { -18724, 10, -4 }, { -24996, 10, -4 }, { -18868, 10, -4 }, { 1775, 10, -3 }, { -14049, 10, -4 }, { -11812, 10, -4 }, { -3334, 10, -4 }, { -2155, 10, -3 }, { 1919, 10, -4 }, { -35, 10, -3 }, { -8819, 10, -4 }, { 2155, 10, -3 }, { 2775, 10, -3 }, { 2155, 10, -3 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 6, 9, 11, 12, 14 }, aid2 { 10, 9, 11, 12, 14, 15, 15 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 261, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07230000000000000000000000000000000000000003C40 00000000000000B10000001E00000800000C2CC198063206830006008002204200008208002020 000088000E8C880D272286B11B84702B67C0158BB807B0F0BF0EA0000108001840004000021000 308000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinol in-8-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6,7-dimethoxy-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-8-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H19NO3/c1-8-11-9(5-6-14(8)2)7-10(16-3)13(17-4) 12(11)15/h7-8,15H,5-6H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NKHMWHLJHODBEP-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 18, 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 "237.13649347" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H19NO3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "237.29" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C2=C(C(=C(C=C2CCN1C)OC)OC)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1C2=C(C(=C(C=C2CCN1C)OC)OC)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 419, 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 "237.13649347" } }, count { heavy-atom 17, 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 1, tautomers -1 } } }