PC-Compounds ::= { { id { id cid 72513463 }, 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 }, element { ac, ac, cl, 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, 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 { 3, 4, 4, 5, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24, 27, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 32, 34, 34, 35, 35, 36, 36, 37, 37, 39, 40, 40, 41, 42, 42, 43, 44, 44, 44, 45, 45, 45 }, aid2 { 38, 22, 27, 25, 26, 30, 74, 31, 75, 33, 76, 33, 39, 44, 41, 45, 18, 19, 25, 23, 26, 28, 16, 17, 21, 46, 18, 47, 48, 19, 49, 50, 51, 52, 53, 54, 23, 30, 31, 32, 33, 55, 56, 24, 26, 57, 58, 59, 25, 60, 61, 29, 34, 62, 29, 35, 36, 63, 64, 65, 66, 67, 68, 69, 39, 40, 37, 70, 38, 71, 38, 72, 41, 42, 73, 43, 43, 77, 78, 79, 80, 81, 82, 83, 84 }, order { single, single, single, double, double, single, single, single, single, 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, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 22, above 4, top 24, bottom 26, below 57, parity any, type tetrahedral }, tetrahedral { center 27, above 4, top 29, bottom 34, below 62, 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 }, conformers { { x { { 0, 10, 0 }, { 83492, 10, -4 }, { 146761, 10, -4 }, { 102552, 10, -4 }, { 88213, 10, -4 }, { 94019, 10, -4 }, { 110828, 10, -4 }, { 127263, 10, -4 }, { 28213, 10, -4 }, { 43213, 10, -4 }, { 131413, 10, -4 }, { 135863, 10, -4 }, { 73213, 10, -4 }, { 112301, 10, -4 }, { 53213, 10, -4 }, { 58213, 10, -4 }, { 58213, 10, -4 }, { 68213, 10, -4 }, { 68213, 10, -4 }, { 109964, 10, -4 }, { 43213, 10, -4 }, { 98213, 10, -4 }, { 114526, 10, -4 }, { 88213, 10, -4 }, { 83213, 10, -4 }, { 102552, 10, -4 }, { 112301, 10, -4 }, { 12012, 10, -3 }, { 12012, 10, -3 }, { 105402, 10, -4 }, { 118864, 10, -4 }, { 101066, 10, -4 }, { 38213, 10, -4 }, { 114526, 10, -4 }, { 129059, 10, -4 }, { 129059, 10, -4 }, { 13812, 10, -3 }, { 13812, 10, -3 }, { 124082, 10, -4 }, { 107196, 10, -4 }, { 126307, 10, -4 }, { 109421, 10, -4 }, { 118977, 10, -4 }, { 140968, 10, -4 }, { 138088, 10, -4 }, { 50113, 10, -4 }, { 5929, 10, -3 }, { 52387, 10, -4 }, { 52387, 10, -4 }, { 5929, 10, -3 }, { 74039, 10, -4 }, { 67136, 10, -4 }, { 67136, 10, -4 }, { 74039, 10, -4 }, { 37387, 10, -4 }, { 4429, 10, -3 }, { 94914, 10, -4 }, { 119001, 10, -4 }, { 119921, 10, -4 }, { 82387, 10, -4 }, { 8929, 10, -3 }, { 107917, 10, -4 }, { 10046, 10, -3 }, { 100857, 10, -4 }, { 115121, 10, -4 }, { 123081, 10, -4 }, { 103894, 10, -4 }, { 95548, 10, -4 }, { 98237, 10, -4 }, { 128987, 10, -4 }, { 128987, 10, -4 }, { 143477, 10, -4 }, { 101271, 10, -4 }, { 108, 10, -1 }, { 132781, 10, -4 }, { 25113, 10, -4 }, { 104876, 10, -4 }, { 120357, 10, -4 }, { 142796, 10, -4 }, { 146893, 10, -4 }, { 139141, 10, -4 }, { 144133, 10, -4 }, { 139468, 10, -4 }, { 132044, 10, -4 } }, y { { 62606, 10, -4 }, { 0, 10, 0 }, { 88054, 10, -4 }, { 86822, 10, -4 }, { 95133, 10, -4 }, { 63588, 10, -4 }, { 3063, 10, -3 }, { 48793, 10, -4 }, { 95133, 10, -4 }, { 103793, 10, -4 }, { 94942, 10, -4 }, { 114441, 10, -4 }, { 86472, 10, -4 }, { 66577, 10, -4 }, { 86472, 10, -4 }, { 95133, 10, -4 }, { 77812, 10, -4 }, { 95133, 10, -4 }, { 77812, 10, -4 }, { 47929, 10, -4 }, { 86472, 10, -4 }, { 77812, 10, -4 }, { 56828, 10, -4 }, { 77812, 10, -4 }, { 86472, 10, -4 }, { 68803, 10, -4 }, { 89047, 10, -4 }, { 72812, 10, -4 }, { 82812, 10, -4 }, { 39031, 10, -4 }, { 43368, 10, -4 }, { 52492, 10, -4 }, { 95133, 10, -4 }, { 98796, 10, -4 }, { 67466, 10, -4 }, { 88159, 10, -4 }, { 72604, 10, -4 }, { 8302, 10, -3 }, { 101744, 10, -4 }, { 105598, 10, -4 }, { 111493, 10, -4 }, { 115347, 10, -4 }, { 118295, 10, -4 }, { 9789, 10, -3 }, { 12419, 10, -3 }, { 91842, 10, -4 }, { 101239, 10, -4 }, { 97253, 10, -4 }, { 75692, 10, -4 }, { 71706, 10, -4 }, { 97253, 10, -4 }, { 101239, 10, -4 }, { 71706, 10, -4 }, { 75692, 10, -4 }, { 84352, 10, -4 }, { 80367, 10, -4 }, { 83062, 10, -4 }, { 52536, 10, -4 }, { 59883, 10, -4 }, { 75692, 10, -4 }, { 71706, 10, -4 }, { 93431, 10, -4 }, { 42774, 10, -4 }, { 34814, 10, -4 }, { 38425, 10, -4 }, { 38823, 10, -4 }, { 58009, 10, -4 }, { 5532, 10, -3 }, { 46974, 10, -4 }, { 61266, 10, -4 }, { 94358, 10, -4 }, { 69483, 10, -4 }, { 103771, 10, -4 }, { 25113, 10, -4 }, { 45964, 10, -4 }, { 100502, 10, -4 }, { 119565, 10, -4 }, { 12434, 10, -3 }, { 91965, 10, -4 }, { 99717, 10, -4 }, { 103814, 10, -4 }, { 12281, 10, -3 }, { 130235, 10, -4 }, { 12557, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 22, 27, 28, 28, 29, 34, 34, 35, 36, 37, 39, 40, 41, 42 }, aid2 { 24, 34, 29, 35, 36, 39, 40, 37, 38, 38, 41, 42, 43, 43 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 958, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 11 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371F07B3C000400000000000000000000000000000000003C60 80000580000000014000001E02000800000F1EE1982632CE83000600880225D258028208002127 000888014EEE880F3736C5B39F87702A67E611DAE807DDD1F30E00004120000A40000000824000 148000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hy droxy-2-(hydroxymethyl)-2-methyl-propyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl ]-4-piperidyl]acetic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hy droxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoe thyl]-4-piperidinyl]acetic acid" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hy droxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl] acetyl]piperidin-4-yl]acetic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-[3-hy droxy-2-(hydroxymethyl)-2-methylpropyl]-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl] piperidin-4-yl]acetic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "actinium;2-[1-[2-[7-chloranyl-5-(2,3-dimethoxyphenyl)-1-[2 -(hydroxymethyl)-2-methyl-3-oxidanyl-propyl]-2-oxidanylidene-5H-4,1-benzoxazep in-3-yl]ethanoyl]piperidin-4-yl]ethanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "actinium;2-[1-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hy droxy-2-methyl-2-methylol-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]-4-pi peridyl]acetic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C31H39ClN2O9.2Ac/c1-31(17-35,18-36)16-34-23-8-7-2 0(32)14-22(23)28(21-5-4-6-24(41-2)29(21)42-3)43-25(30(34)40)15-26(37)33-11-9-1 9(10-12-33)13-27(38)39;;/h4-8,14,19,25,28,35-36H,9-13,15-18H2,1-3H3,(H,38,39);;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VWGKNPMAWBIXQQ-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 "1072.28991" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C31H39Ac2ClN2O9" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "1073.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C 4=C(C(=CC=C4)OC)OC)(CO)CO.[Ac].[Ac]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCC(CC3)CC(=O)O)C 4=C(C(=CC=C4)OC)OC)(CO)CO.[Ac].[Ac]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 146, 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 "1072.28991" } }, count { heavy-atom 45, 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 3, tautomers -1 } } }