PC-Compound ::= { id { id cid 60576130 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 25, 25, 26 }, aid2 { 8, 9, 15, 17, 7, 15, 33, 10, 17, 35, 7, 8, 27, 28, 29, 30, 31, 32, 13, 14, 15, 16, 12, 16, 20, 17, 21, 18, 22, 19, 23, 34, 24, 36, 24, 37, 25, 38, 26, 39, 40, 41, 42, 43, 44, 45, 46, 26, 47, 48 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, 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, 44, 45, 46, 47, 48 }, conformers { { x { { 45981, 10, -4 }, { 54641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 98222, 10, -4 }, { 98222, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 107282, 10, -4 }, { 107282, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 68671, 10, -4 }, { 80622, 10, -4 }, { 66592, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 9815, 10, -3 }, { 9815, 10, -3 }, { 49081, 10, -4 }, { 5135, 10, -3 }, { 42881, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 14631, 10, -4 }, { 112639, 10, -4 }, { 112639, 10, -4 } }, y { { 25, 10, -1 }, { -2, 10, 0 }, { -45, 10, -1 }, { -5, 10, -1 }, { -3, 10, 0 }, { 1, 10, 0 }, { 0, 10, 0 }, { 15, 10, -1 }, { 3, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -3, 10, 0 }, { 4, 10, 0 }, { 25, 10, -1 }, { -15, 10, -1 }, { -15, 10, -1 }, { -35, 10, -1 }, { 45, 10, -1 }, { 3, 10, 0 }, { -14653, 10, -4 }, { -35347, 10, -4 }, { 45, 10, -1 }, { 15, 10, -1 }, { 4, 10, 0 }, { -19792, 10, -4 }, { -30208, 10, -4 }, { 8923, 10, -4 }, { 15826, 10, -4 }, { 1077, 10, -4 }, { -5826, 10, -4 }, { 16077, 10, -4 }, { 9174, 10, -4 }, { -19, 10, -2 }, { -88, 10, -2 }, { -331, 10, -2 }, { 512, 10, -2 }, { 269, 10, -2 }, { -8454, 10, -4 }, { -41546, 10, -4 }, { 39631, 10, -4 }, { 481, 10, -2 }, { 50369, 10, -4 }, { 15, 10, -1 }, { 88, 10, -2 }, { 15, 10, -1 }, { 431, 10, -2 }, { -16671, 10, -4 }, { -33329, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 10, 11, 11, 11, 12, 12, 13, 14, 18, 19, 20, 21, 25 }, aid2 { 10, 17, 13, 14, 16, 12, 16, 20, 17, 21, 18, 19, 24, 24, 25, 26, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 535, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3000000000000000000000000000000000000000306080 000000000000814000001E00100000000C0CE19806320682C00400880225525000820800242200 0888818C0CC80C663284B53B963928E6D61188A98798C8E08E8000020000180000000004000030 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-ca rboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-ca rboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(2,6-dimethylphenoxy)propyl]-1-oxo-2H-isoquinoline-3-ca rboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(2,6-dimethylphenoxy)propyl]-1-oxidanylidene-2H-isoquin oline-3-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(2,6-dimethylphenoxy)propyl]-1-keto-2H-isoquinoline-3-c arboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C21H22N2O3/c1-14-7-5-8-15(2)19(14)26-12-6-11-22-21( 25)18-13-16-9-3-4-10-17(16)20(24)23-18/h3-5,7-10,13H,6,11-12H2,1-2H3,(H,22,25) (H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "XKTCNDBUHHYCAY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 36, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 350163043, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C21H22N2O3" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 35041098, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(C(=CC=C1)C)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1=C(C(=CC=C1)C)OCCCNC(=O)C2=CC3=CC=CC=C3C(=O)N2" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 674, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 350163043, 10, -6 } } }, count { heavy-atom 26, 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 1, tautomers 4 } }