PC-Compound ::= { id { id cid 70029842 }, 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 }, element { cl, 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, 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, 2, 2, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 24, 24, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 31, 31, 32, 32, 33, 34, 34, 35, 35, 37, 38, 38, 39, 40, 40, 40, 41, 41 }, aid2 { 36, 19, 21, 22, 23, 26, 69, 30, 70, 33, 40, 30, 37, 41, 14, 18, 23, 16, 22, 24, 14, 15, 30, 42, 16, 26, 27, 28, 43, 44, 17, 45, 46, 47, 48, 18, 51, 52, 49, 50, 20, 22, 53, 23, 54, 55, 25, 29, 56, 25, 31, 32, 57, 58, 59, 60, 61, 62, 63, 64, 33, 35, 34, 65, 36, 66, 37, 36, 67, 38, 68, 39, 39, 71, 72, 41, 73, 74, 75, 76 }, 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, double, single, 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 } }, stereo { tetrahedral { center 12, above 14, top 15, bottom 30, below 42, parity any, type tetrahedral }, tetrahedral { center 19, above 2, top 20, bottom 22, below 53, parity clockwise, type tetrahedral }, tetrahedral { center 21, above 2, top 29, bottom 25, below 56, parity counterclockwise, 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 }, conformers { { x { { 126647, 10, -4 }, { 82439, 10, -4 }, { 76204, 10, -4 }, { 681, 10, -2 }, { 103247, 10, -4 }, { 231, 10, -2 }, { 77178, 10, -4 }, { 381, 10, -2 }, { 81782, 10, -4 }, { 531, 10, -2 }, { 92188, 10, -4 }, { 381, 10, -2 }, { 91466, 10, -4 }, { 481, 10, -2 }, { 331, 10, -2 }, { 94413, 10, -4 }, { 381, 10, -2 }, { 481, 10, -2 }, { 781, 10, -2 }, { 681, 10, -2 }, { 92188, 10, -4 }, { 82439, 10, -4 }, { 631, 10, -2 }, { 100006, 10, -4 }, { 100006, 10, -4 }, { 101022, 10, -4 }, { 88518, 10, -4 }, { 8191, 10, -3 }, { 94413, 10, -4 }, { 331, 10, -2 }, { 108946, 10, -4 }, { 108946, 10, -4 }, { 87083, 10, -4 }, { 118007, 10, -4 }, { 103969, 10, -4 }, { 118007, 10, -4 }, { 89308, 10, -4 }, { 106194, 10, -4 }, { 98864, 10, -4 }, { 69488, 10, -4 }, { 71806, 10, -4 }, { 319, 10, -2 }, { 53926, 10, -4 }, { 47023, 10, -4 }, { 2835, 10, -3 }, { 2835, 10, -3 }, { 99355, 10, -4 }, { 88218, 10, -4 }, { 47023, 10, -4 }, { 53926, 10, -4 }, { 32274, 10, -4 }, { 39177, 10, -4 }, { 74801, 10, -4 }, { 69177, 10, -4 }, { 62274, 10, -4 }, { 86178, 10, -4 }, { 107215, 10, -4 }, { 101793, 10, -4 }, { 82594, 10, -4 }, { 86691, 10, -4 }, { 94443, 10, -4 }, { 83738, 10, -4 }, { 75986, 10, -4 }, { 80083, 10, -4 }, { 108874, 10, -4 }, { 108874, 10, -4 }, { 123364, 10, -4 }, { 108514, 10, -4 }, { 109171, 10, -4 }, { 2, 10, 0 }, { 112119, 10, -4 }, { 100243, 10, -4 }, { 63768, 10, -4 }, { 66151, 10, -4 }, { 71066, 10, -4 }, { 65614, 10, -4 } }, y { { 10405, 10, -4 }, { 9173, 10, -4 }, { -16664, 10, -4 }, { -17157, 10, -4 }, { -43073, 10, -4 }, { 8824, 10, -4 }, { 24726, 10, -4 }, { 17484, 10, -4 }, { 44901, 10, -4 }, { -8497, 10, -4 }, { -11071, 10, -4 }, { 164, 10, -4 }, { -30376, 10, -4 }, { 164, 10, -4 }, { -8497, 10, -4 }, { -2082, 10, -3 }, { -17157, 10, -4 }, { -17157, 10, -4 }, { 164, 10, -4 }, { 164, 10, -4 }, { 11398, 10, -4 }, { -8846, 10, -4 }, { -8497, 10, -4 }, { -4836, 10, -4 }, { 5164, 10, -4 }, { -33323, 10, -4 }, { -39932, 10, -4 }, { -27429, 10, -4 }, { 21148, 10, -4 }, { 8824, 10, -4 }, { -10183, 10, -4 }, { 1051, 10, -3 }, { 2795, 10, -3 }, { -5045, 10, -4 }, { 24095, 10, -4 }, { 5372, 10, -4 }, { 37699, 10, -4 }, { 33845, 10, -4 }, { 40646, 10, -4 }, { 31752, 10, -4 }, { 41907, 10, -4 }, { 164, 10, -4 }, { 2284, 10, -4 }, { 6269, 10, -4 }, { -4511, 10, -4 }, { -12482, 10, -4 }, { -24564, 10, -4 }, { -20589, 10, -4 }, { -23263, 10, -4 }, { -19277, 10, -4 }, { -19277, 10, -4 }, { -23263, 10, -4 }, { 5413, 10, -4 }, { 6269, 10, -4 }, { 2284, 10, -4 }, { 17409, 10, -4 }, { -33014, 10, -4 }, { -27172, 10, -4 }, { -38104, 10, -4 }, { -45856, 10, -4 }, { -4176, 10, -3 }, { -21504, 10, -4 }, { -25601, 10, -4 }, { -33353, 10, -4 }, { -16383, 10, -4 }, { 1671, 10, -3 }, { -8165, 10, -4 }, { 19878, 10, -4 }, { -44901, 10, -4 }, { 14193, 10, -4 }, { 35672, 10, -4 }, { 46691, 10, -4 }, { 34146, 10, -4 }, { 26527, 10, -4 }, { 48063, 10, -4 }, { 42232, 10, -4 } }, style { annotation { wavy, wedge-down, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 19, 21, 24, 24, 25, 29, 29, 31, 32, 33, 34, 35, 37, 38 }, aid2 { 30, 20, 56, 25, 31, 32, 33, 35, 34, 36, 37, 36, 38, 39, 39 } } } } } }, 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 "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 965, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 8 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371F07B3C000400000000000000000000000000000000003C6881 000580000000914000001E02000800000F1EE1982632CE83000600880225D25802820800212700 0888014EEE880F373EC5B39F87782AE7E611DAE807DDD1F30E00004120000A4000000082400014 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)- 1-(3-hydroxy-2,2-dimethyl-propyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperi dine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)- 1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-oxoethyl]-3 -piperidinecarboxylic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)- 1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperid ine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloranyl-5-(2,3-dihydro-1,4-benzodioxin-5-y l)-1-(2,2-dimethyl-3-oxidanyl-propyl)-2-oxidanylidene-5H-4,1-benzoxazepin-3-yl ]ethanoyl]piperidine-3-carboxylic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "1-[2-[(3S,5R)-7-chloro-5-(2,3-dihydro-1,4-benzodioxin-5-yl)- 1-(3-hydroxy-2,2-dimethyl-propyl)-2-keto-5H-4,1-benzoxazepin-3-yl]acetyl]nipec otic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C30H35ClN2O8/c1-30(2,17-34)16-33-22-9-8-19(31)13-21 (22)26(20-6-3-7-23-27(20)40-12-11-39-23)41-24(28(33)36)14-25(35)32-10-4-5-18(1 5-32)29(37)38/h3,6-9,13,18,24,26,34H,4-5,10-12,14-17H2,1-2H3,(H,37,38)/t18?,24 -,26-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "MBNLTGBYVMEWHB-FVKAUKPSSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 28, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 586208194, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C30H35ClN2O8" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 5870605, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(CN1C2=C(C=C(C=C2)Cl)C(OC(C1=O)CC(=O)N3CCCC(C3)C(=O)O)C 4=C5C(=CC=C4)OCCO5)CO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "CC(C)(CN1C2=C(C=C(C=C2)Cl)[C@@H](O[C@H](C1=O)CC(=O)N3CCCC(C3 )C(=O)O)C4=C5C(=CC=C4)OCCO5)CO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 126, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 586208194, 10, -6 } } }, count { heavy-atom 41, atom-chiral 3, atom-chiral-def 2, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }