PC-Compound ::= { id { id cid 382292 }, 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 }, element { o, 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, 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, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 20, 22, 23, 23, 25, 25, 25, 27, 27, 27 }, aid2 { 17, 24, 27, 21, 22, 24, 26, 53, 26, 12, 22, 40, 16, 17, 41, 19, 21, 44, 23, 48, 49, 13, 17, 28, 14, 29, 30, 15, 31, 32, 19, 33, 34, 18, 24, 35, 20, 36, 37, 38, 39, 21, 42, 43, 23, 25, 45, 26, 46, 47, 50, 51, 52 }, order { double, single, single, double, double, 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, single, single, single, single, single } }, stereo { tetrahedral { center 12, above 8, top 13, bottom 17, below 28, parity any, type tetrahedral }, tetrahedral { center 16, above 9, top 18, bottom 24, below 35, parity any, type tetrahedral }, tetrahedral { center 23, above 11, top 22, bottom 25, below 45, 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 }, conformers { { x { { 54641, 10, -4 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 5135, 10, -3 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 71962, 10, -4 }, { 78067, 10, -4 }, { 74082, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 5135, 10, -3 }, { 63301, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 45981, 10, -4 }, { 5135, 10, -3 }, { 94842, 10, -4 }, { 103312, 10, -4 }, { 101042, 10, -4 }, { 2, 10, 0 } }, y { { 2, 10, 0 }, { 1, 10, 0 }, { 4, 10, 0 }, { -5, 10, -1 }, { -5, 10, -1 }, { -4, 10, 0 }, { -4, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { 4, 10, 0 }, { -25, 10, -1 }, { 5, 10, -1 }, { 1, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 35, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { 5, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { 5, 10, -1 }, { 19, 10, -2 }, { 11077, 10, -4 }, { 4174, 10, -4 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 19174, 10, -4 }, { 26077, 10, -4 }, { 38, 10, -2 }, { 18923, 10, -4 }, { 25826, 10, -4 }, { 40826, 10, -4 }, { 33923, 10, -4 }, { -81, 10, -2 }, { -12, 10, -2 }, { 26077, 10, -4 }, { 19174, 10, -4 }, { 462, 10, -2 }, { -262, 10, -2 }, { -19174, 10, -4 }, { -26077, 10, -4 }, { -312, 10, -2 }, { -219, 10, -2 }, { -369, 10, -4 }, { 19, 10, -2 }, { 10369, 10, -4 }, { -462, 10, -2 } }, style { annotation { wavy, wavy, wavy }, aid1 { 12, 16, 23 }, aid2 { 8, 24, 11 } } } } } }, 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 { 581, 10, 0 } }, { 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 5 }, { 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 6 }, { 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 '00000371E07BB800000000000000000000000000000000000000000000 000000000000000000001E00100800000828C18006020802C00600080001901800000000000000 00008188000002401A008020154000061600900001BF1F02000000000000000000000000000000 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 "3-amino-4-[(5-methoxycarbonyl-2,7-dioxo-1,6-diazacyclododec- 8-yl)amino]-4-oxo-butanoic acid" }, { 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-amino-4-[(5-methoxycarbonyl-2,7-dioxo-1,6-diazacyclododec- 8-yl)amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-amino-4-[(5-methoxycarbonyl-2,7-dioxo-1,6-diazacyclododec- 8-yl)amino]-4-oxobutanoic acid" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-azanyl-4-[[5-methoxycarbonyl-2,7-bis(oxidanylidene)-1,6-di azacyclododec-8-yl]amino]-4-oxidanylidene-butanoic acid" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "3-amino-4-[(5-carbomethoxy-2,7-diketo-1,6-diazacyclododec-8- yl)amino]-4-keto-butyric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C16H26N4O7/c1-27-16(26)11-5-6-12(21)18-7-3-2-4-10(1 5(25)20-11)19-14(24)9(17)8-13(22)23/h9-11H,2-8,17H2,1H3,(H,18,21)(H,19,24)(H,2 0,25)(H,22,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "ZOXJWMJCRUPUQY-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 { -43, 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 { 386180149, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C16H26N4O7" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 38640024, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC(=O)C1CCC(=O)NCCCCC(C(=O)N1)NC(=O)C(CC(=O)O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "COC(=O)C1CCC(=O)NCCCCC(C(=O)N1)NC(=O)C(CC(=O)O)N" }, { 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 { 177, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 386180149, 10, -6 } } }, count { heavy-atom 27, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } }