PC-Compounds ::= { { id { id cid 70486370 }, 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 }, element { s, o, o, o, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 11, 14, 15, 16, 36, 17, 21, 18, 22, 19, 37, 19, 21, 22, 11, 12, 15, 13, 25, 14, 17, 26, 15, 16, 27, 18, 19, 20, 28, 29, 30, 31, 32, 33, 34, 35, 23, 24, 38, 39, 40, 41, 42, 43 }, order { single, single, double, single, single, single, single, single, single, single, single, double, 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 } }, stereo { tetrahedral { center 11, above 1, top 10, bottom 13, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 10, top 14, bottom 17, below 26, parity any, type tetrahedral }, tetrahedral { center 13, above 11, top 15, bottom 16, below 27, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 12, bottom 18, below 19, parity any, type tetrahedral }, tetrahedral { center 16, above 3, top 13, bottom 20, below 28, 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 }, conformers { { x { { 6069, 10, -3 }, { 3404, 10, -3 }, { 24375, 10, -4 }, { 57088, 10, -4 }, { 73612, 10, -4 }, { 83793, 10, -4 }, { 73612, 10, -4 }, { 6996, 10, -3 }, { 90838, 10, -4 }, { 51179, 10, -4 }, { 51179, 10, -4 }, { 6069, 10, -3 }, { 41096, 10, -4 }, { 66567, 10, -4 }, { 41096, 10, -4 }, { 3404, 10, -3 }, { 6378, 10, -3 }, { 74658, 10, -4 }, { 74658, 10, -4 }, { 36648, 10, -4 }, { 60178, 10, -4 }, { 81702, 10, -4 }, { 53487, 10, -4 }, { 80657, 10, -4 }, { 49866, 10, -4 }, { 56305, 10, -4 }, { 35366, 10, -4 }, { 29665, 10, -4 }, { 67597, 10, -4 }, { 69254, 10, -4 }, { 77375, 10, -4 }, { 80617, 10, -4 }, { 42633, 10, -4 }, { 38265, 10, -4 }, { 30662, 10, -4 }, { 2, 10, 0 }, { 88809, 10, -4 }, { 4888, 10, -3 }, { 49339, 10, -4 }, { 58095, 10, -4 }, { 86823, 10, -4 }, { 80009, 10, -4 }, { 74491, 10, -4 } }, y { { 13254, 10, -4 }, { -6963, 10, -4 }, { 14723, 10, -4 }, { -19868, 10, -4 }, { 20987, 10, -4 }, { 3354, 10, -4 }, { -10659, 10, -4 }, { -31458, 10, -4 }, { 22798, 10, -4 }, { 164, 10, -4 }, { 10164, 10, -4 }, { -2926, 10, -4 }, { 10206, 10, -4 }, { 5164, 10, -4 }, { 123, 10, -4 }, { 17291, 10, -4 }, { -12437, 10, -4 }, { 11042, 10, -4 }, { -714, 10, -4 }, { 26945, 10, -4 }, { -29379, 10, -4 }, { 26865, 10, -4 }, { -3681, 10, -3 }, { 3681, 10, -3 }, { 18562, 10, -4 }, { -731, 10, -3 }, { 7839, 10, -4 }, { 21684, 10, -4 }, { -17322, 10, -4 }, { -9526, 10, -4 }, { 5469, 10, -4 }, { 12751, 10, -4 }, { 25328, 10, -4 }, { 3293, 10, -3 }, { 28562, 10, -4 }, { 19116, 10, -4 }, { -291, 10, -4 }, { -32662, 10, -4 }, { -41418, 10, -4 }, { -40959, 10, -4 }, { 37458, 10, -4 }, { 42976, 10, -4 }, { 36162, 10, -4 } }, style { annotation { wedge-down, wavy, wavy, wavy, wavy }, aid1 { 11, 12, 13, 14, 16 }, aid2 { 25, 17, 15, 18, 3 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 581, 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 2 }, { 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 8 }, { 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 '00000371E0723C004000000000000000000000005801600000000000 00000580000000000000001E04000800000D3CE5C0068208030006080800019018000000004000 1000000108000002101C208000074000072600B000004200000800000000000000000000000000 000000000000000000'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 "(5R)-2,3-bis(acetoxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-thi a-1-azabicyclo[3.2.0]heptane-3-carboxylic 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 "(5R)-2,3-bis(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-t hia-1-azabicyclo[3.2.0]heptane-3-carboxylic 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 "(5R)-2,3-bis(acetyloxymethyl)-6-(1-hydroxyethyl)-7- oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic 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 "(5R)-2,3-bis(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxo-4-t hia-1-azabicyclo[3.2.0]heptane-3-carboxylic 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 "(5R)-2,3-bis(acetyloxymethyl)-6-(1-hydroxyethyl)-7-oxidany lidene-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic 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 "(5R)-2,3-bis(acetoxymethyl)-6-(1-hydroxyethyl)-7-keto-4-th ia-1-azabicyclo[3.2.0]heptane-3-carboxylic 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/C14H19NO8S/c1-6(16)10-11(19)15-9(4-22-7(2)17)14(1 3(20)21,24-12(10)15)5-23-8(3)18/h6,9-10,12,16H,4-5H2,1-3H3,(H,20,21)/t6?,9?,10 ?,12-,14?/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KOMUPORWPYATFL-GOEYNLOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -3, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.08313774" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H19NO8S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.37" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1C2N(C1=O)C(C(S2)(COC(=O)C)C(=O)O)COC(=O)C)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1[C@@H]2N(C1=O)C(C(S2)(COC(=O)C)C(=O)O)COC(=O)C)O" }, { 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 { 156, 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 "361.08313774" } }, count { heavy-atom 24, atom-chiral 5, atom-chiral-def 1, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }