PC-Compounds ::= { { id { id cid 70628516 }, 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 }, element { ca, s, o, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, radical { { aid 1, type triplet } } }, bonds { aid1 { 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 16, 19, 14, 27, 14, 15, 9, 10, 11, 8, 10, 14, 20, 9, 21, 22, 23, 24, 12, 13, 15, 13, 25, 26, 16, 17, 18, 28, 19, 29, 30 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 8, top 10, bottom 14, below 20, 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 }, conformers { { x { { 31712, 10, -4 }, { 17688, 10, -4 }, { 66492, 10, -4 }, { 50028, 10, -4 }, { 38228, 10, -4 }, { 44138, 10, -4 }, { 536, 10, -2 }, { 59436, 10, -4 }, { 536, 10, -2 }, { 44138, 10, -4 }, { 34627, 10, -4 }, { 34627, 10, -4 }, { 2875, 10, -3 }, { 56707, 10, -4 }, { 31537, 10, -4 }, { 21756, 10, -4 }, { 14324, 10, -4 }, { 5664, 10, -4 }, { 7743, 10, -4 }, { 59725, 10, -4 }, { 64045, 10, -4 }, { 64045, 10, -4 }, { 5109, 10, -3 }, { 58974, 10, -4 }, { 32711, 10, -4 }, { 2255, 10, -3 }, { 68418, 10, -4 }, { 14972, 10, -4 }, { 0, 10, 0 }, { 3594, 10, -4 } }, y { { 0, 10, 0 }, { 28533, 10, -4 }, { 76963, 10, -4 }, { 82343, 10, -4 }, { 32316, 10, -4 }, { 52348, 10, -4 }, { 65395, 10, -4 }, { 57348, 10, -4 }, { 49301, 10, -4 }, { 62348, 10, -4 }, { 49258, 10, -4 }, { 65438, 10, -4 }, { 57348, 10, -4 }, { 749, 10, -2 }, { 39747, 10, -4 }, { 37668, 10, -4 }, { 44359, 10, -4 }, { 39359, 10, -4 }, { 29578, 10, -4 }, { 66357, 10, -4 }, { 53201, 10, -4 }, { 61495, 10, -4 }, { 43632, 10, -4 }, { 46208, 10, -4 }, { 71335, 10, -4 }, { 57348, 10, -4 }, { 82856, 10, -4 }, { 50525, 10, -4 }, { 41881, 10, -4 }, { 2497, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 10, 11, 12, 16, 17, 18 }, aid2 { 16, 19, 10, 11, 14, 12, 13, 13, 17, 18, 19 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 373, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371C0723000400008000000000000000000000162C480000000 0000000016000001E000001E04000800000D0CC5D604B089930C1208AC01A4F24C008380A0270A 3048D839B864D80820FAE095B184610866C001E8C987BCC9E09E00000000000000000000000000 000000000000000000'H }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C13H11NO3S.Ca/c15-12(11-2-1-7-18-11)10-4-3-9-8(13 (16)17)5-6-14(9)10;/h1-4,7-8H,5-6H2,(H,16,17);" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "XBOAPGMHQRLILF-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.0085552" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C13H11CaNO3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.38" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN2C(=CC=C2C(=O)C3=CC=CS3)C1C(=O)O.[Ca]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CN2C(=CC=C2C(=O)C3=CC=CS3)C1C(=O)O.[Ca]" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 875, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "301.0085552" } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }