PC-Compounds ::= { { id { id cid 70631506 }, 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 { o, o, o, o, o, o, n, n, n, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28 }, aid2 { 21, 25, 23, 26, 29, 60, 30, 61, 29, 30, 11, 12, 13, 10, 18, 42, 15, 16, 22, 11, 14, 31, 32, 33, 15, 34, 35, 16, 36, 37, 17, 20, 38, 39, 40, 41, 19, 21, 19, 43, 44, 45, 46, 24, 47, 23, 48, 49, 50, 24, 51, 52, 53, 54, 55, 56, 57, 28, 29, 58, 30, 59 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 10, above 8, top 11, bottom 14, below 31, parity any, type tetrahedral }, planar { left 27, ltop 29, lbottom 58, right 28, rtop 59, rbottom 30, parity opposite, type planar } }, 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 { { 3135, 10, -3 }, { 1403, 10, -3 }, { 22637, 10, -4 }, { 65938, 10, -4 }, { 31297, 10, -4 }, { 57278, 10, -4 }, { 57436, 10, -4 }, { 5801, 10, -3 }, { 7464, 10, -3 }, { 4895, 10, -3 }, { 48834, 10, -4 }, { 5732, 10, -3 }, { 66154, 10, -4 }, { 4001, 10, -3 }, { 65922, 10, -4 }, { 74755, 10, -4 }, { 4001, 10, -3 }, { 5801, 10, -3 }, { 4895, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 83242, 10, -4 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 2269, 10, -3 }, { 5369, 10, -4 }, { 39957, 10, -4 }, { 48618, 10, -4 }, { 31297, 10, -4 }, { 57278, 10, -4 }, { 54289, 10, -4 }, { 42741, 10, -4 }, { 46646, 10, -4 }, { 51227, 10, -4 }, { 55133, 10, -4 }, { 70193, 10, -4 }, { 62223, 10, -4 }, { 61882, 10, -4 }, { 69852, 10, -4 }, { 80848, 10, -4 }, { 76943, 10, -4 }, { 63368, 10, -4 }, { 64119, 10, -4 }, { 60101, 10, -4 }, { 52886, 10, -4 }, { 44904, 10, -4 }, { 3135, 10, -3 }, { 8008, 10, -3 }, { 88575, 10, -4 }, { 86404, 10, -4 }, { 1732, 10, -3 }, { 2579, 10, -3 }, { 1732, 10, -3 }, { 1959, 10, -3 }, { 2269, 10, -4 }, { 0, 10, 0 }, { 8469, 10, -4 }, { 39957, 10, -4 }, { 48618, 10, -4 }, { 17267, 10, -4 }, { 71307, 10, -4 } }, y { { 66078, 10, -4 }, { 56078, 10, -4 }, { 111582, 10, -4 }, { 106582, 10, -4 }, { 96582, 10, -4 }, { 121582, 10, -4 }, { 20633, 10, -4 }, { 4087, 10, -3 }, { 10433, 10, -4 }, { 35732, 10, -4 }, { 25732, 10, -4 }, { 10633, 10, -4 }, { 25532, 10, -4 }, { 41078, 10, -4 }, { 5533, 10, -4 }, { 20432, 10, -4 }, { 51078, 10, -4 }, { 51287, 10, -4 }, { 56425, 10, -4 }, { 36078, 10, -4 }, { 56078, 10, -4 }, { 5333, 10, -4 }, { 51078, 10, -4 }, { 41078, 10, -4 }, { 71078, 10, -4 }, { 51078, 10, -4 }, { 111582, 10, -4 }, { 106582, 10, -4 }, { 106582, 10, -4 }, { 111582, 10, -4 }, { 3258, 10, -3 }, { 2688, 10, -3 }, { 19931, 10, -4 }, { 1178, 10, -3 }, { 4832, 10, -4 }, { 30235, 10, -4 }, { 30327, 10, -4 }, { 83, 10, -3 }, { 738, 10, -4 }, { 19285, 10, -4 }, { 26234, 10, -4 }, { 3775, 10, -3 }, { 50226, 10, -4 }, { 57123, 10, -4 }, { 61215, 10, -4 }, { 61123, 10, -4 }, { 29878, 10, -4 }, { 0, 10, 0 }, { 2171, 10, -4 }, { 10666, 10, -4 }, { 37978, 10, -4 }, { 76448, 10, -4 }, { 74178, 10, -4 }, { 65709, 10, -4 }, { 56448, 10, -4 }, { 47978, 10, -4 }, { 45709, 10, -4 }, { 117782, 10, -4 }, { 100382, 10, -4 }, { 108482, 10, -4 }, { 109682, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 14, 14, 17, 20, 21, 23 }, aid2 { 11, 17, 20, 21, 24, 23, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 466, 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 9 }, { 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 3 }, { 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 6 }, { 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 '00000371E07B38000000000000000000000000000000000000003C58 80000000000000B10000001E00100800000C2CC19806320E83C00600880220D208008208002020 000888800E8CC80D662284B11B94302A64D0118AB987B0D0B30EA0000100001840004000020000 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 "5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-t etrahydroisoquinoline;fumaric acid" }, { 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 "(E)-2-butenedioic acid;5,6-dimethoxy-1-[(4-methyl-1-piperazinyl)methyl]-1,2,3,4-tetrahydroisoqu inoline" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoqu inoline" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoqu inoline" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "(E)-but-2-enedioic acid;5,6-dimethoxy-1-[(4-methylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoqu inoline" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "5,6-dimethoxy-1-[(4-methylpiperazino)methyl]-1,2,3,4-tetra hydroisoquinoline;fumaric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C17H27N3O2.C4H4O4/c1-19-8-10-20(11-9-19)12-15-13- 4-5-16(21-2)17(22-3)14(13)6-7-18-15;5-3(6)1-2-4(7)8/h4-5,15,18H,6-12H2,1-3H3;1 -2H,(H,5,6)(H,7,8)/b;2-1+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GVJVANJXHMEGHR-WLHGVMLRSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.22128572" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H31N3O6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)CC2C3=C(CCN2)C(=C(C=C3)OC)OC.C(=CC(=O)O)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)CC2C3=C(CCN2)C(=C(C=C3)OC)OC.C(=C/C(=O)O)\C(=O)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 { 112, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "421.22128572" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }