PC-Compounds ::= { { id { id cid 67859659 }, 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, s, o, o, o, o, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 19, 21, 21, 22, 22, 22, 23, 24, 24, 25 }, aid2 { 13, 17, 25, 26, 15, 20, 38, 19, 20, 13, 15, 16, 14, 19, 30, 23, 26, 26, 27, 27, 40, 41, 27, 42, 43, 14, 28, 15, 29, 18, 20, 18, 31, 32, 21, 22, 24, 33, 23, 34, 35, 25, 36, 37, 39 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 13, above 1, top 7, bottom 14, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 8, top 13, bottom 15, below 29, 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 { { 45981, 10, -4 }, { 114322, 10, -4 }, { 7178, 10, -3 }, { 3732, 10, -3 }, { 84053, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 7178, 10, -3 }, { 101769, 10, -4 }, { 118063, 10, -4 }, { 134246, 10, -4 }, { 131501, 10, -4 }, { 54641, 10, -4 }, { 64724, 10, -4 }, { 64724, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 81445, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 88501, 10, -4 }, { 98166, 10, -4 }, { 2, 10, 0 }, { 105924, 10, -4 }, { 111754, 10, -4 }, { 127937, 10, -4 }, { 56824, 10, -4 }, { 62334, 10, -4 }, { 70163, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 2866, 10, -3 }, { 83415, 10, -4 }, { 9111, 10, -3 }, { 14631, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 105587, 10, -4 }, { 140368, 10, -4 }, { 132036, 10, -4 }, { 137623, 10, -4 }, { 12759, 10, -3 } }, y { { -15407, 10, -4 }, { -20363, 10, -4 }, { 672, 10, -3 }, { 19593, 10, -4 }, { -5312, 10, -4 }, { 19593, 10, -4 }, { -407, 10, -4 }, { -17534, 10, -4 }, { -10155, 10, -4 }, { -294, 10, -3 }, { 3234, 10, -4 }, { -13868, 10, -4 }, { -10407, 10, -4 }, { -10449, 10, -4 }, { -366, 10, -4 }, { 4593, 10, -4 }, { -10407, 10, -4 }, { -407, 10, -4 }, { -14966, 10, -4 }, { 14593, 10, -4 }, { 4593, 10, -4 }, { -22052, 10, -4 }, { -19483, 10, -4 }, { -407, 10, -4 }, { -25793, 10, -4 }, { -10699, 10, -4 }, { -4525, 10, -4 }, { -18622, 10, -4 }, { -1617, 10, -3 }, { -2352, 10, -3 }, { -9331, 10, -4 }, { -16234, 10, -4 }, { 10793, 10, -4 }, { -25598, 10, -4 }, { -27676, 10, -4 }, { 2693, 10, -4 }, { -6607, 10, -4 }, { 25793, 10, -4 }, { -31983, 10, -4 }, { 2251, 10, -4 }, { 9026, 10, -4 }, { -14851, 10, -4 }, { -18678, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wedge-down, wavy, aromatic }, aid1 { 2, 2, 9, 9, 13, 14, 23 }, aid2 { 25, 26, 23, 26, 28, 8, 25 } } } } } }, 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 { 751, 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 8 }, { 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 4 }, { 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 6 }, { 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 '00000371E073B8006000000000000000000000005801600000002000 00000000100000018000001E04100800000C28C5D604A19913C81208AC0325F27C0000F0A9610A 38080895B820488A641820C521141000001602B091200000000000000000000000000000000000 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 "(6R)-7-[[2-(2-guanidinothiazol-4-yl)acetyl]amino]-8-oxo-3- vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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 "(6R)-7-[[2-[2-(diaminomethylideneamino)-4-thiazolyl]-1-oxo ethyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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 "(6R)-7-[[2-[2-(diaminomethylideneamino)-1,3-thiazol -4-yl]acetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carb oxylic 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 "(6R)-7-[[2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]a cetyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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 "(6R)-7-[2-[2-[bis(azanyl)methylideneamino]-1,3-thiazol-4-y l]ethanoylamino]-3-ethenyl-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene -2-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 "(6R)-7-[[2-(2-guanidinothiazol-4-yl)acetyl]amino]-8-keto-3 -vinyl-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-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/C15H16N6O4S2/c1-2-6-4-26-12-9(11(23)21(12)10(6)13 (24)25)19-8(22)3-7-5-27-15(18-7)20-14(16)17/h2,5,9,12H,1,3-4H2,(H,19,22)(H,24, 25)(H4,16,17,18,20)/t9?,12-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ADOSUHWVMDGLTM-FFFFSGIJSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { -8, 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 "408.06744536" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H16N6O4S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "408.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CC1=C(N2C(C(C2=O)NC(=O)CC3=CSC(=N3)N=C(N)N)SC1)C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C=CC1=C(N2[C@@H](C(C2=O)NC(=O)CC3=CSC(=N3)N=C(N)N)SC1)C(=O )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 { 218, 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 "408.06744536" } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }