PC-Compound ::= { id { id cid 169446 }, 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 }, element { o, o, o, o, o, o, n, n, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 31, 32, 32, 32, 33, 33, 33, 34, 35, 35, 35, 36, 36, 36, 37, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 41, 42, 42, 42, 45, 45, 45, 46, 46, 46 }, aid2 { 20, 81, 21, 82, 43, 45, 44, 46, 43, 44, 14, 16, 48, 13, 18, 49, 24, 29, 26, 30, 13, 17, 20, 15, 16, 21, 19, 15, 19, 35, 27, 18, 36, 31, 47, 37, 50, 38, 51, 25, 29, 32, 28, 30, 33, 25, 27, 39, 28, 31, 52, 40, 34, 34, 53, 41, 54, 55, 42, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 43, 77, 78, 44, 79, 80, 83, 84, 85, 86, 87, 88 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 20, above 1, top 11, bottom 37, below 50, parity any, type tetrahedral }, tetrahedral { center 21, above 2, top 12, bottom 38, below 51, 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 }, conformers { { x { { 65819, 10, -4 }, { 25369, 10, -4 }, { 81915, 10, -4 }, { 137845, 10, -4 }, { 95865, 10, -4 }, { 127418, 10, -4 }, { 58042, 10, -4 }, { 72742, 10, -4 }, { 73077, 10, -4 }, { 88094, 10, -4 }, { 67736, 10, -4 }, { 4269, 10, -3 }, { 64722, 10, -4 }, { 52367, 10, -4 }, { 4269, 10, -3 }, { 52367, 10, -4 }, { 77748, 10, -4 }, { 81096, 10, -4 }, { 55045, 10, -4 }, { 61808, 10, -4 }, { 3403, 10, -3 }, { 78082, 10, -4 }, { 103463, 10, -4 }, { 65057, 10, -4 }, { 68071, 10, -4 }, { 9377, 10, -3 }, { 5538, 10, -3 }, { 103463, 10, -4 }, { 81096, 10, -4 }, { 94105, 10, -4 }, { 90773, 10, -4 }, { 8401, 10, -3 }, { 111448, 10, -4 }, { 91108, 10, -4 }, { 34731, 10, -4 }, { 83503, 10, -4 }, { 5187, 10, -3 }, { 3403, 10, -3 }, { 61364, 10, -4 }, { 111421, 10, -4 }, { 79999, 10, -4 }, { 120654, 10, -4 }, { 85926, 10, -4 }, { 128639, 10, -4 }, { 87843, 10, -4 }, { 14583, 10, -3 }, { 50661, 10, -4 }, { 64242, 10, -4 }, { 72758, 10, -4 }, { 6797, 10, -3 }, { 2866, 10, -3 }, { 51018, 10, -4 }, { 95138, 10, -4 }, { 89171, 10, -4 }, { 88289, 10, -4 }, { 106913, 10, -4 }, { 114824, 10, -4 }, { 95406, 10, -4 }, { 38485, 10, -4 }, { 29797, 10, -4 }, { 30977, 10, -4 }, { 88573, 10, -4 }, { 87072, 10, -4 }, { 78433, 10, -4 }, { 51184, 10, -4 }, { 45708, 10, -4 }, { 52556, 10, -4 }, { 2783, 10, -3 }, { 3403, 10, -3 }, { 4023, 10, -3 }, { 56765, 10, -4 }, { 57205, 10, -4 }, { 65962, 10, -4 }, { 115176, 10, -4 }, { 116354, 10, -4 }, { 107665, 10, -4 }, { 74838, 10, -4 }, { 7572, 10, -3 }, { 12519, 10, -3 }, { 117279, 10, -4 }, { 62144, 10, -4 }, { 2, 10, 0 }, { 82849, 10, -4 }, { 91518, 10, -4 }, { 92836, 10, -4 }, { 142098, 10, -4 }, { 150781, 10, -4 }, { 149562, 10, -4 } }, y { { 56901, 10, -4 }, { 4964, 10, -4 }, { -53841, 10, -4 }, { 1069, 10, -4 }, { -43574, 10, -4 }, { -12761, 10, -4 }, { 997, 10, -3 }, { 23665, 10, -4 }, { -3725, 10, -4 }, { 997, 10, -3 }, { 39687, 10, -4 }, { 4964, 10, -4 }, { 3001, 10, -3 }, { 17654, 10, -4 }, { 14976, 10, -4 }, { 2285, 10, -4 }, { 39687, 10, -4 }, { 30345, 10, -4 }, { 27331, 10, -4 }, { 47741, 10, -4 }, { -36, 10, -4 }, { -19412, 10, -4 }, { 5299, 10, -4 }, { -1007, 10, -3 }, { -19412, 10, -4 }, { 17989, 10, -4 }, { -7057, 10, -4 }, { 15311, 10, -4 }, { -9735, 10, -4 }, { 262, 10, -3 }, { 27331, 10, -4 }, { -27466, 10, -4 }, { -721, 10, -4 }, { -7057, 10, -4 }, { 2103, 10, -3 }, { 47864, 10, -4 }, { 46634, 10, -4 }, { -10036, 10, -4 }, { -26829, 10, -4 }, { 21367, 10, -4 }, { -36626, 10, -4 }, { 3184, 10, -4 }, { -4468, 10, -3 }, { -2836, 10, -4 }, { -61894, 10, -4 }, { -4951, 10, -4 }, { 31715, 10, -4 }, { 997, 10, -3 }, { 17465, 10, -4 }, { 48427, 10, -4 }, { -3136, 10, -4 }, { -11463, 10, -4 }, { 31734, 10, -4 }, { -30902, 10, -4 }, { -2298, 10, -3 }, { -4948, 10, -4 }, { -5922, 10, -4 }, { -11525, 10, -4 }, { 25965, 10, -4 }, { 24784, 10, -4 }, { 16096, 10, -4 }, { 44296, 10, -4 }, { 52934, 10, -4 }, { 51433, 10, -4 }, { 52796, 10, -4 }, { 45948, 10, -4 }, { 40472, 10, -4 }, { -10036, 10, -4 }, { -16236, 10, -4 }, { -10036, 10, -4 }, { -22671, 10, -4 }, { -31428, 10, -4 }, { -30988, 10, -4 }, { 16434, 10, -4 }, { 25122, 10, -4 }, { 26301, 10, -4 }, { -33191, 10, -4 }, { -41113, 10, -4 }, { 7411, 10, -4 }, { 8385, 10, -4 }, { 61894, 10, -4 }, { 1864, 10, -4 }, { -6557, 10, -3 }, { -66888, 10, -4 }, { -58219, 10, -4 }, { -9902, 10, -4 }, { -8683, 10, -4 }, { 0, 10, 0 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wavy, wavy, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 17, 18, 20, 21, 24, 26, 29, 30 }, aid2 { 14, 16, 13, 18, 24, 29, 26, 30, 13, 17, 15, 16, 19, 15, 19, 27, 18, 31, 1, 2, 27, 31, 34, 34 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 105, 10, 1 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 4 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07FB800000000000000000000000000000162C58B00000000 00000000000001FE00001E00100800000C1CA19E0232C8B2C99600A80324F24C00828020210220 009921306C98083672C0D0D184740866D001C8D807B8D9F39E8000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 3-[8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxo-propyl)-3,7,12,17-tetramethyl -22,23-dihydroporphyrin-2-yl]propanoate" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,1 2,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 3-[8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl- 22,23-dihydroporphyrin-2-yl]propanoate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "methyl 3-[8,13-bis(1-hydroxyethyl)-18-(3-methoxy-3-oxidanylidene-propyl)-3,7,12,17-t etramethyl-22,23-dihydroporphyrin-2-yl]propanoate" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-[8,13-bis(1-hydroxyethyl)-18-(3-keto-3-methoxy-propyl)-3,7 ,12,17-tetramethyl-22,23-dihydroporphin-2-yl]propionic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C36H42N4O6/c1-17-23(9-11-33(43)45-7)29-16-30-24(10- 12-34(44)46-8)18(2)26(38-30)14-31-36(22(6)42)20(4)28(40-31)15-32-35(21(5)41)19 (3)27(39-32)13-25(17)37-29/h13-16,21-22,39-42H,9-12H2,1-8H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "LOXJDOVVTYSVAS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 626310435, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C36H42N4O6" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 62674188, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4C CC(=O)OC)C)C(=C3C)CCC(=O)OC)C(C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4C CC(=O)OC)C)C(=C3C)CCC(=O)OC)C(C)O" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 15, 10, 1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 626310435, 10, -6 } } }, count { heavy-atom 46, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 6 } }