PC-Compounds ::= { { id { id cid 67133379 }, 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 }, element { i, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 43, 16, 6, 7, 10, 8, 9, 13, 14, 16, 35, 8, 22, 23, 9, 24, 25, 26, 27, 28, 29, 11, 30, 31, 12, 14, 15, 17, 32, 33, 34, 18, 16, 19, 20, 36, 37, 38, 39, 21, 40, 21, 41, 42 }, order { 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, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { 31014, 10, -4 }, { 32018, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 40678, 10, -4 }, { 49338, 10, -4 }, { 40678, 10, -4 }, { 57998, 10, -4 }, { 49338, 10, -4 }, { 32018, 10, -4 }, { 32018, 10, -4 }, { 23358, 10, -4 }, { 66659, 10, -4 }, { 40678, 10, -4 }, { 23358, 10, -4 }, { 32018, 10, -4 }, { 14418, 10, -4 }, { 49338, 10, -4 }, { 14418, 10, -4 }, { 5357, 10, -4 }, { 5357, 10, -4 }, { 45353, 10, -4 }, { 53324, 10, -4 }, { 38557, 10, -4 }, { 34572, 10, -4 }, { 60119, 10, -4 }, { 64104, 10, -4 }, { 53324, 10, -4 }, { 45353, 10, -4 }, { 29897, 10, -4 }, { 25912, 10, -4 }, { 69759, 10, -4 }, { 72028, 10, -4 }, { 63559, 10, -4 }, { 46047, 10, -4 }, { 1449, 10, -3 }, { 52438, 10, -4 }, { 54708, 10, -4 }, { 46238, 10, -4 }, { 1449, 10, -3 }, { 0, 10, 0 }, { 0, 10, 0 }, { 41014, 10, -4 } }, y { { 0, 10, 0 }, { 25236, 10, -4 }, { 70236, 10, -4 }, { 80236, 10, -4 }, { 40236, 10, -4 }, { 65236, 10, -4 }, { 80236, 10, -4 }, { 70236, 10, -4 }, { 85236, 10, -4 }, { 65236, 10, -4 }, { 55236, 10, -4 }, { 50236, 10, -4 }, { 85236, 10, -4 }, { 50236, 10, -4 }, { 40236, 10, -4 }, { 35236, 10, -4 }, { 55583, 10, -4 }, { 55236, 10, -4 }, { 3489, 10, -3 }, { 50445, 10, -4 }, { 40028, 10, -4 }, { 60487, 10, -4 }, { 60487, 10, -4 }, { 86063, 10, -4 }, { 7916, 10, -3 }, { 6441, 10, -3 }, { 71313, 10, -4 }, { 89986, 10, -4 }, { 89986, 10, -4 }, { 71063, 10, -4 }, { 6416, 10, -3 }, { 79867, 10, -4 }, { 88336, 10, -4 }, { 90606, 10, -4 }, { 37136, 10, -4 }, { 61783, 10, -4 }, { 49867, 10, -4 }, { 58336, 10, -4 }, { 60606, 10, -4 }, { 2869, 10, -3 }, { 53565, 10, -4 }, { 36908, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 11, 11, 12, 12, 15, 15, 17, 19, 20 }, aid2 { 14, 16, 12, 14, 15, 17, 16, 19, 20, 21, 21 } } } } } }, 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 { 41, 10, 1 } }, { 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 3 }, { 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 2 }, { 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 '00000371E07B20000002000000000000000000000000000000003C40 80000000000000810000001E00100000000C08C19804320083C000008802255250008200002400 000888010804C80860328095119421086094008889871889808E80000000001000000000000000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2H-isoquinolin -1-one;hydroiodide" }, { 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 "3-methyl-4-[(4-methyl-1-piperazinyl)methyl]-2H-isoquinolin -1-one;hydroiodide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2H-isoq uinolin-1-one;hydroiodide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2H-isoquinolin -1-one;hydroiodide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-4-[(4-methylpiperazin-1-yl)methyl]-2H-isoquinolin -1-one;hydroiodide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "3-methyl-4-[(4-methylpiperazino)methyl]isocarbostyril;hydr oiodide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C16H21N3O.HI/c1-12-15(11-19-9-7-18(2)8-10-19)13-5 -3-4-6-14(13)16(20)17-12;/h3-6H,7-11H2,1-2H3,(H,17,20);1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "LFYTYMZNLBFUCJ-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.08076" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C16H22IN3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "399.27" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C2=CC=CC=C2C(=O)N1)CN3CCN(CC3)C.I" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1=C(C2=CC=CC=C2C(=O)N1)CN3CCN(CC3)C.I" }, { 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 { 356, 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 "399.08076" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }