PC-Compounds ::= { { id { id cid 5872230 }, 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 }, element { br, s, o, o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 21 }, aid2 { 20, 13, 11, 12, 17, 9, 10, 13, 7, 13, 30, 14, 31, 16, 17, 11, 22, 23, 12, 24, 25, 26, 27, 28, 29, 15, 17, 16, 18, 19, 20, 32, 21, 33, 21, 34 }, order { single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { 2, 10, 0 }, { 64763, 10, -4 }, { 100796, 10, -4 }, { 71279, 10, -4 }, { 81226, 10, -4 }, { 68335, 10, -4 }, { 5855, 10, -3 }, { 55443, 10, -4 }, { 84333, 10, -4 }, { 87905, 10, -4 }, { 94118, 10, -4 }, { 9769, 10, -3 }, { 71441, 10, -4 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 84127, 10, -4 }, { 78195, 10, -4 }, { 82641, 10, -4 }, { 90217, 10, -4 }, { 99382, 10, -4 }, { 91805, 10, -4 }, { 97896, 10, -4 }, { 103828, 10, -4 }, { 72475, 10, -4 }, { 54409, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 23291, 10, -4 } }, y { { -6375, 10, -4 }, { 20188, 10, -4 }, { 18932, 10, -4 }, { -16375, 10, -4 }, { 14807, 10, -4 }, { 324, 10, -3 }, { 1178, 10, -4 }, { -24422, 10, -4 }, { 24313, 10, -4 }, { 7364, 10, -4 }, { 26375, 10, -4 }, { 9427, 10, -4 }, { 12745, 10, -4 }, { -8327, 10, -4 }, { -11375, 10, -4 }, { -21375, 10, -4 }, { -16375, 10, -4 }, { -6375, 10, -4 }, { -26375, 10, -4 }, { -11375, 10, -4 }, { -21375, 10, -4 }, { 30509, 10, -4 }, { 25186, 10, -4 }, { 4088, 10, -4 }, { 1612, 10, -4 }, { 29651, 10, -4 }, { 32127, 10, -4 }, { 323, 10, -3 }, { 8553, 10, -4 }, { -1375, 10, -4 }, { 5792, 10, -4 }, { -175, 10, -4 }, { -32575, 10, -4 }, { -24475, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 15, 15, 16, 18, 19, 20 }, aid2 { 16, 18, 19, 20, 21, 21 } } } } } }, 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 "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 618, 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 4 }, { 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 2 }, { 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 '00000371C073B0004010000000000000000000000001000000002C40 00000000000040000000001E04580000018C08E18006010003620400AC03257254008000002000 0B1C2800B800588A40000001000300000080029881020000000000000000000000000000000000 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 "N '-(5-bromo-2-oxo-indol-3-yl)morpholine-4-carbothiohydrazide" }, { 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 "N'-(5-bromo-2-oxo-3-indolyl)-4-morpholinecarbothiohydrazide" }, { 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 "N'-(5-bromo-2-oxoindol-3-yl)morpholine-4-carbo thiohydrazide" }, { 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 "N'-(5-bromo-2-oxoindol-3-yl)morpholine-4-carbothiohydrazide" }, { 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 "N '-(5-bromanyl-2-oxidanylidene-indol-3-yl)morpholine-4-carbothiohydrazide" }, { 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 "N '-(5-bromo-2-keto-indol-3-yl)morpholine-4-carbothiohydrazide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C13H13BrN4O2S/c14-8-1-2-10-9(7-8)11(12(19)15-10)1 6-17-13(21)18-3-5-20-6-4-18/h1-2,7H,3-6H2,(H,17,21)(H,15,16,19)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NKBIHJQWGDIFBZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 18, 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 "367.99426" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C13H13BrN4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "369.24" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C(=S)NNC2=C3C=C(C=CC3=NC2=O)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1COCCN1C(=S)NNC2=C3C=C(C=CC3=NC2=O)Br" }, { 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 { 98, 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 "367.99426" } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }