PC-Compounds ::= { { id { id cid 70523659 }, 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 }, element { i, s, 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, 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, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 16, 17, 17, 17, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 34, 11, 12, 15, 18, 21, 18, 19, 23, 34, 23, 11, 13, 15, 14, 19, 45, 14, 36, 13, 16, 17, 18, 37, 15, 38, 39, 40, 41, 42, 43, 44, 20, 22, 23, 46, 24, 47, 48, 25, 26, 27, 28, 29, 49, 30, 50, 32, 51, 33, 52, 31, 53, 31, 54, 55, 35, 56, 35, 57, 58, 59, 60 }, order { single, single, single, double, single, single, 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, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 9, bottom 14, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 9, top 18, bottom 12, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 10, top 11, bottom 15, below 38, parity any, type tetrahedral }, tetrahedral { center 20, above 19, top 22, bottom 23, below 46, 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 }, conformers { { x { { 40097, 10, -4 }, { 92365, 10, -4 }, { 65715, 10, -4 }, { 88764, 10, -4 }, { 105236, 10, -4 }, { 53442, 10, -4 }, { 44545, 10, -4 }, { 61266, 10, -4 }, { 82854, 10, -4 }, { 65715, 10, -4 }, { 82854, 10, -4 }, { 98242, 10, -4 }, { 92365, 10, -4 }, { 72771, 10, -4 }, { 72771, 10, -4 }, { 106333, 10, -4 }, { 106333, 10, -4 }, { 95455, 10, -4 }, { 5605, 10, -3 }, { 48994, 10, -4 }, { 91854, 10, -4 }, { 39329, 10, -4 }, { 51602, 10, -4 }, { 85162, 10, -4 }, { 32273, 10, -4 }, { 36721, 10, -4 }, { 88252, 10, -4 }, { 75381, 10, -4 }, { 22608, 10, -4 }, { 27056, 10, -4 }, { 2, 10, 0 }, { 81561, 10, -4 }, { 6869, 10, -3 }, { 47153, 10, -4 }, { 7178, 10, -3 }, { 81542, 10, -4 }, { 87981, 10, -4 }, { 67041, 10, -4 }, { 109977, 10, -4 }, { 111349, 10, -4 }, { 102688, 10, -4 }, { 102688, 10, -4 }, { 111349, 10, -4 }, { 109977, 10, -4 }, { 67332, 10, -4 }, { 47377, 10, -4 }, { 95671, 10, -4 }, { 97328, 10, -4 }, { 3389, 10, -3 }, { 41096, 10, -4 }, { 94317, 10, -4 }, { 73465, 10, -4 }, { 18233, 10, -4 }, { 2544, 10, -3 }, { 14008, 10, -4 }, { 83477, 10, -4 }, { 62625, 10, -4 }, { 52767, 10, -4 }, { 5072, 10, -3 }, { 67631, 10, -4 } }, y { { 5452, 10, -3 }, { 12487, 10, -4 }, { -7731, 10, -4 }, { -20636, 10, -4 }, { -15283, 10, -4 }, { 4301, 10, -4 }, { 3778, 10, -3 }, { 33263, 10, -4 }, { -604, 10, -4 }, { 16524, 10, -4 }, { 9396, 10, -4 }, { 4396, 10, -4 }, { -3694, 10, -4 }, { 9438, 10, -4 }, { -645, 10, -4 }, { 10274, 10, -4 }, { -1481, 10, -4 }, { -13204, 10, -4 }, { 13955, 10, -4 }, { 21041, 10, -4 }, { -30146, 10, -4 }, { 18472, 10, -4 }, { 30695, 10, -4 }, { -37578, 10, -4 }, { 25558, 10, -4 }, { 8818, 10, -4 }, { -47088, 10, -4 }, { -35499, 10, -4 }, { 2299, 10, -3 }, { 625, 10, -3 }, { 13336, 10, -4 }, { -5452, 10, -3 }, { -4293, 10, -3 }, { 47434, 10, -4 }, { -52441, 10, -4 }, { 17794, 10, -4 }, { -8078, 10, -4 }, { 7071, 10, -4 }, { 5258, 10, -4 }, { 13919, 10, -4 }, { 1529, 10, -3 }, { -6497, 10, -4 }, { -5126, 10, -4 }, { 3535, 10, -4 }, { 22509, 10, -4 }, { 15055, 10, -4 }, { -35032, 10, -4 }, { -27236, 10, -4 }, { 31543, 10, -4 }, { 4425, 10, -4 }, { -48377, 10, -4 }, { -29602, 10, -4 }, { 27383, 10, -4 }, { 265, 10, -4 }, { 11743, 10, -4 }, { -60416, 10, -4 }, { -41641, 10, -4 }, { 44802, 10, -4 }, { 52506, 10, -4 }, { -57048, 10, -4 } }, style { annotation { wedge-down, wedge-down, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 11, 13, 14, 20, 22, 22, 24, 24, 25, 26, 27, 28, 29, 30, 32, 33 }, aid2 { 36, 18, 10, 23, 25, 26, 27, 28, 29, 30, 32, 33, 31, 31, 35, 35 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 827, 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 7 }, { 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 1 }, { 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 10 }, { 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 '00000371E07B38004002000000000000000000005801600000003060 00000580000000014000001E04300000000D28E5D806B20883C00408880221D218000200006000 100888818808880A663EA8B53997300026F601B8A80798C8E08E80000000000000000000000000 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 "benzyl (2S,5R)-6-[[3-(iodomethoxy)-3-oxo-2-phenyl-propanoyl]amino]-3,3-dimethyl-7-ox o-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { 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 "(2S,5R)-6-[[3-(iodomethoxy)-1,3-dioxo-2-phenylpropyl]amino ]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (phenylmethyl) ester" }, { 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 "benzyl (2S,5R)-6-[[3-(iodomethoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3- dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { 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 "benzyl (2S,5R)-6-[[3-(iodomethoxy)-3-oxo-2-phenylpropanoyl]amino]-3,3-dimethyl-7-oxo -4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { 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 "(phenylmethyl) (2S,5R)-6-[[3-(iodanylmethoxy)-3-oxidanylidene-2-phenyl-propanoyl]amino]-3,3- dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate" }, { 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 "(2S,5R)-6-[[3-(iodomethoxy)-3-keto-2-phenyl-propanoyl]amin o]-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid benzyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H25IN2O6S/c1-25(2)19(24(32)33-13-15-9-5-3-6-10 -15)28-21(30)18(22(28)35-25)27-20(29)17(23(31)34-14-26)16-11-7-4-8-12-16/h3-12 ,17-19,22H,13-14H2,1-2H3,(H,27,29)/t17?,18?,19-,22+/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FIXOOXXYVMVRSR-UEWYOLLUSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "608.04781" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H25IN2O6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "608.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCI)C(=O)OCC4 =CC=CC=C4)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1([C@@H](N2[C@H](S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OCI) C(=O)OCC4=CC=CC=C4)C" }, { 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 { 127, 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 "608.04781" } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }