PC-Compound ::= { id { id cid 47319 }, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139 }, element { o, o, o, o, o, o, o, o, o, 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, c, c, c, c, c, c, c, c, c, c, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 13, value 1 }, { aid 14, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 13, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 39, 40, 45, 45, 46, 46, 47, 47, 48, 48, 49, 50, 51, 51, 52, 52, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58, 59, 59, 59, 60, 60, 60, 61, 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 67, 67, 67 }, aid2 { 40, 60, 39, 59, 42, 63, 41, 62, 43, 55, 44, 56, 44, 43, 49, 64, 50, 65, 54, 66, 53, 67, 16, 18, 20, 26, 15, 17, 19, 25, 21, 27, 68, 22, 28, 69, 24, 70, 71, 23, 72, 73, 32, 76, 77, 31, 74, 75, 29, 33, 30, 34, 30, 80, 81, 29, 78, 79, 85, 86, 87, 82, 83, 84, 35, 88, 89, 36, 90, 91, 38, 37, 44, 92, 93, 43, 94, 95, 39, 97, 40, 96, 45, 47, 46, 48, 42, 98, 41, 99, 41, 42, 50, 100, 49, 101, 51, 103, 52, 102, 54, 53, 53, 105, 54, 104, 58, 108, 109, 57, 106, 107, 61, 110, 111, 61, 112, 113, 114, 118, 119, 115, 116, 117, 120, 121, 122, 126, 127, 123, 124, 125, 128, 129, 130, 131, 132, 133, 136, 137, 138, 134, 135, 139 }, order { single, single, single, single, 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, single, single, single, 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, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 16, top 18, bottom 20, below 26, parity any, type tetrahedral }, tetrahedral { center 14, above 15, top 17, bottom 19, below 25, parity any, type tetrahedral }, tetrahedral { center 15, above 14, top 21, bottom 27, below 68, parity any, type tetrahedral }, tetrahedral { center 16, above 13, top 22, bottom 28, below 69, 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, 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, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136, 137, 138, 139 }, conformers { { x { { 229583, 10, -4 }, { 54102, 10, -4 }, { 229583, 10, -4 }, { 7184, 10, -3 }, { 110622, 10, -4 }, { 155622, 10, -4 }, { 155622, 10, -4 }, { 95622, 10, -4 }, { 211603, 10, -4 }, { 45981, 10, -4 }, { 228923, 10, -4 }, { 2866, 10, -3 }, { 185622, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 194282, 10, -4 }, { 89282, 10, -4 }, { 185622, 10, -4 }, { 85622, 10, -4 }, { 175622, 10, -4 }, { 71962, 10, -4 }, { 202942, 10, -4 }, { 194282, 10, -4 }, { 89282, 10, -4 }, { 75622, 10, -4 }, { 180622, 10, -4 }, { 63301, 10, -4 }, { 194282, 10, -4 }, { 80622, 10, -4 }, { 202942, 10, -4 }, { 170622, 10, -4 }, { 95622, 10, -4 }, { 62862, 10, -4 }, { 211882, 10, -4 }, { 54641, 10, -4 }, { 202942, 10, -4 }, { 211882, 10, -4 }, { 80782, 10, -4 }, { 62781, 10, -4 }, { 220942, 10, -4 }, { 71802, 10, -4 }, { 220942, 10, -4 }, { 100622, 10, -4 }, { 160622, 10, -4 }, { 54641, 10, -4 }, { 202942, 10, -4 }, { 45981, 10, -4 }, { 211603, 10, -4 }, { 211603, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 220263, 10, -4 }, { 3732, 10, -3 }, { 220263, 10, -4 }, { 115622, 10, -4 }, { 145622, 10, -4 }, { 140622, 10, -4 }, { 125622, 10, -4 }, { 54063, 10, -4 }, { 238263, 10, -4 }, { 130622, 10, -4 }, { 8052, 10, -3 }, { 229545, 10, -4 }, { 202942, 10, -4 }, { 3732, 10, -3 }, { 228923, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 188913, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 183501, 10, -4 }, { 179516, 10, -4 }, { 169796, 10, -4 }, { 176698, 10, -4 }, { 79796, 10, -4 }, { 86698, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 198267, 10, -4 }, { 190297, 10, -4 }, { 175252, 10, -4 }, { 177522, 10, -4 }, { 185991, 10, -4 }, { 70252, 10, -4 }, { 72522, 10, -4 }, { 80991, 10, -4 }, { 59316, 10, -4 }, { 67287, 10, -4 }, { 188176, 10, -4 }, { 192162, 10, -4 }, { 176448, 10, -4 }, { 169545, 10, -4 }, { 101448, 10, -4 }, { 94545, 10, -4 }, { 21181, 10, -3 }, { 57528, 10, -4 }, { 21181, 10, -3 }, { 86187, 10, -4 }, { 6001, 10, -3 }, { 197573, 10, -4 }, { 211603, 10, -4 }, { 45981, 10, -4 }, { 225632, 10, -4 }, { 31951, 10, -4 }, { 139796, 10, -4 }, { 146698, 10, -4 }, { 109796, 10, -4 }, { 116698, 10, -4 }, { 146448, 10, -4 }, { 139545, 10, -4 }, { 131448, 10, -4 }, { 124545, 10, -4 }, { 60263, 10, -4 }, { 241342, 10, -4 }, { 243644, 10, -4 }, { 235183, 10, -4 }, { 54039, 10, -4 }, { 47863, 10, -4 }, { 124796, 10, -4 }, { 131698, 10, -4 }, { 83599, 10, -4 }, { 235745, 10, -4 }, { 229521, 10, -4 }, { 223345, 10, -4 }, { 85901, 10, -4 }, { 77441, 10, -4 }, { 199842, 10, -4 }, { 197573, 10, -4 }, { 206042, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 222723, 10, -4 }, { 228923, 10, -4 }, { 235123, 10, -4 }, { 231, 10, -2 } }, y { { -35882, 10, -4 }, { 65432, 10, -4 }, { -15399, 10, -4 }, { 75674, 10, -4 }, { 12661, 10, -4 }, { -1332, 10, -3 }, { -3064, 10, -3 }, { 4001, 10, -4 }, { -7564, 10, -3 }, { 59981, 10, -4 }, { -6564, 10, -3 }, { 49981, 10, -4 }, { -3064, 10, -3 }, { 29981, 10, -4 }, { 34981, 10, -4 }, { -3564, 10, -3 }, { 34981, 10, -4 }, { -2064, 10, -3 }, { 21321, 10, -4 }, { -3064, 10, -3 }, { 44981, 10, -4 }, { -3064, 10, -3 }, { -1564, 10, -3 }, { 44981, 10, -4 }, { 21321, 10, -4 }, { -39301, 10, -4 }, { 29981, 10, -4 }, { -4564, 10, -3 }, { 49981, 10, -4 }, { -2064, 10, -3 }, { -2198, 10, -3 }, { 21321, 10, -4 }, { 5005, 10, -3 }, { -35987, 10, -4 }, { 34981, 10, -4 }, { -5064, 10, -3 }, { -15294, 10, -4 }, { 60396, 10, -4 }, { 60466, 10, -4 }, { -30849, 10, -4 }, { 65674, 10, -4 }, { -20432, 10, -4 }, { 12661, 10, -4 }, { -2198, 10, -3 }, { 44981, 10, -4 }, { -6064, 10, -3 }, { 29981, 10, -4 }, { -4564, 10, -3 }, { -6564, 10, -3 }, { 49981, 10, -4 }, { 34981, 10, -4 }, { -5064, 10, -3 }, { 44981, 10, -4 }, { -6064, 10, -3 }, { 4001, 10, -4 }, { -1332, 10, -3 }, { -466, 10, -3 }, { 4001, 10, -4 }, { 75432, 10, -4 }, { -30915, 10, -4 }, { -466, 10, -3 }, { 8064, 10, -3 }, { -5399, 10, -4 }, { -8064, 10, -3 }, { 64981, 10, -4 }, { -7564, 10, -3 }, { 44981, 10, -4 }, { 28781, 10, -4 }, { -3874, 10, -3 }, { 29155, 10, -4 }, { 36058, 10, -4 }, { -14814, 10, -4 }, { -21717, 10, -4 }, { -32761, 10, -4 }, { -36746, 10, -4 }, { 19201, 10, -4 }, { 15215, 10, -4 }, { 43905, 10, -4 }, { 50807, 10, -4 }, { -10891, 10, -4 }, { -10891, 10, -4 }, { -36201, 10, -4 }, { -4467, 10, -3 }, { -42401, 10, -4 }, { 24421, 10, -4 }, { 15952, 10, -4 }, { 18221, 10, -4 }, { 25232, 10, -4 }, { 25232, 10, -4 }, { -44564, 10, -4 }, { -51466, 10, -4 }, { -1986, 10, -3 }, { -15874, 10, -4 }, { 23442, 10, -4 }, { 27427, 10, -4 }, { -42187, 10, -4 }, { 46888, 10, -4 }, { -9094, 10, -4 }, { 63434, 10, -4 }, { 48081, 10, -4 }, { -6374, 10, -3 }, { -3944, 10, -3 }, { 23781, 10, -4 }, { -4754, 10, -3 }, { 31881, 10, -4 }, { -1544, 10, -3 }, { -19426, 10, -4 }, { 188, 10, -3 }, { -2105, 10, -4 }, { -2539, 10, -4 }, { 1446, 10, -4 }, { 6121, 10, -4 }, { 10106, 10, -4 }, { 75456, 10, -4 }, { -36297, 10, -4 }, { -27836, 10, -4 }, { -25534, 10, -4 }, { 81632, 10, -4 }, { 75408, 10, -4 }, { -678, 10, -3 }, { -10765, 10, -4 }, { 75259, 10, -4 }, { -5375, 10, -4 }, { 801, 10, -4 }, { -5423, 10, -4 }, { 8372, 10, -3 }, { 86022, 10, -4 }, { -75271, 10, -4 }, { -8374, 10, -3 }, { -8601, 10, -3 }, { 70351, 10, -4 }, { 68081, 10, -4 }, { 59612, 10, -4 }, { 50351, 10, -4 }, { 41881, 10, -4 }, { -7564, 10, -3 }, { -8184, 10, -3 }, { -7564, 10, -3 }, { 39612, 10, -4 } }, style { annotation { wavy, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 14, 15, 16, 21, 21, 22, 22, 29, 30, 33, 34, 35, 35, 36, 36, 37, 38, 39, 40, 45, 46, 47, 48, 49, 50, 51, 52 }, aid2 { 26, 25, 27, 28, 29, 33, 30, 34, 38, 37, 39, 40, 45, 47, 46, 48, 42, 41, 41, 42, 50, 49, 51, 52, 54, 53, 53, 54 } } } } } }, charge 2, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 139, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 12 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value ival 26 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value binary '00000371F07F3C000000000000000000000000000000000000003C78C1 820000000000B15400001E00000000000C2CE19806320E83000400880220D20800820800202000 0888010E8C880D262A84B11B86302A66C0118AA807B0F0FB0EA000010000104000400002000020 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl -3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoq uinolin-2-ium-2-yl]propanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3, 4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoic acid 5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-i soquinolin-2-ium-2-yl]-1-oxopropoxy]pentyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl -3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoq uinolin-2-ium-2-yl]propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "5-[3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl -3,4-dihydro-1H-isoquinolin-2-ium-2-yl]propanoyloxy]pentyl 3-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoq uinolin-2-ium-2-yl]propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.04.04" }, value sval "3-(6,7-dimethoxy-2-methyl-1-veratryl-3,4-dihydro-1H-isoquino lin-2-ium-2-yl)propionic acid 5-[3-(6,7-dimethoxy-2-methyl-1-veratryl-3,4-dihydro-1H-isoquinolin-2-ium-2-yl )propanoyloxy]pentyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "InChI=1S/C53H72N2O12/c1-54(22-18-38-32-48(62-7)50(64-9)34-40 (38)42(54)28-36-14-16-44(58-3)46(30-36)60-5)24-20-52(56)66-26-12-11-13-27-67-5 3(57)21-25-55(2)23-19-39-33-49(63-8)51(65-10)35-41(39)43(55)29-37-15-17-45(59- 4)47(31-37)61-6/h14-17,30-35,42-43H,11-13,18-29H2,1-10H3/q+2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.04.04" }, value sval "YXSLJKQTIDHPOT-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.04.04" }, value fval { 79, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 928508526, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "C53H72N2O12+2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 92914498, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OC CCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.04.04" }, value sval "C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OC CCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.04.04" }, value fval { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value fval { 928508526, 10, -6 } } }, count { heavy-atom 67, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } }