PC-Compounds ::= { { id { id cid 6450551 }, 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 }, element { s, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28 }, aid2 { 11, 14, 21, 4, 8, 32, 9, 21, 26, 39, 23, 27, 8, 9, 12, 10, 15, 11, 29, 13, 13, 30, 31, 16, 17, 18, 33, 19, 21, 20, 34, 23, 35, 22, 36, 22, 37, 38, 24, 25, 40, 28, 41, 42, 43, 44, 28, 45, 46 }, order { single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, single, double, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 9, lbottom 33, right 18, rtop 35, rbottom 23, parity opposite, type planar } }, 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 }, conformers { { x { { 5135, 10, -3 }, { 4269, 10, -3 }, { 86793, 10, -4 }, { 92629, 10, -4 }, { 25369, 10, -4 }, { 96113, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 86793, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 899, 10, -2 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 99685, 10, -4 }, { 25369, 10, -4 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 102791, 10, -4 }, { 112576, 10, -4 }, { 115683, 10, -4 }, { 25369, 10, -4 }, { 9922, 10, -3 }, { 109005, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 88719, 10, -4 }, { 85759, 10, -4 }, { 48059, 10, -4 }, { 103825, 10, -4 }, { 2, 10, 0 }, { 3403, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 116717, 10, -4 }, { 12175, 10, -3 }, { 19169, 10, -4 }, { 25369, 10, -4 }, { 31569, 10, -4 }, { 95079, 10, -4 }, { 110931, 10, -4 } }, y { { -16565, 10, -4 }, { -31565, 10, -4 }, { -14612, 10, -4 }, { -6565, 10, -4 }, { -31565, 10, -4 }, { 29998, 10, -4 }, { -1565, 10, -4 }, { -11565, 10, -4 }, { 1482, 10, -4 }, { -16565, 10, -4 }, { -11565, 10, -4 }, { 3435, 10, -4 }, { -1565, 10, -4 }, { -11565, 10, -4 }, { 10987, 10, -4 }, { -16565, 10, -4 }, { -1565, 10, -4 }, { 1305, 10, -3 }, { -11565, 10, -4 }, { 3435, 10, -4 }, { -26565, 10, -4 }, { -1565, 10, -4 }, { 22555, 10, -4 }, { 24617, 10, -4 }, { 34122, 10, -4 }, { -41565, 10, -4 }, { 39503, 10, -4 }, { 41565, 10, -4 }, { -22765, 10, -4 }, { 9635, 10, -4 }, { 1535, 10, -4 }, { -20506, 10, -4 }, { 15602, 10, -4 }, { 1535, 10, -4 }, { 8435, 10, -4 }, { -14665, 10, -4 }, { 9635, 10, -4 }, { 1535, 10, -4 }, { -28465, 10, -4 }, { 20002, 10, -4 }, { 35401, 10, -4 }, { -41565, 10, -4 }, { -47765, 10, -4 }, { -41565, 10, -4 }, { 44118, 10, -4 }, { 47458, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 6, 6, 7, 7, 7, 8, 10, 11, 12, 14, 14, 16, 17, 19, 20, 23, 24, 25, 27 }, aid2 { 4, 8, 9, 23, 27, 8, 9, 12, 10, 11, 13, 13, 16, 17, 19, 20, 22, 22, 24, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 557, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 5 }, { 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 "2021.10.14" }, value binary '00000371E07BA0004000000000000000000000000001600000003C60 8000000000005801FC00001E04180000000C08C1DE043EC1F2EB1008AA0335775400928420350A 3018F9B93864D80820F2E0D5D184A50C609A00E8C9871888808E10000000200600002000000040 0C0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]su lfanyl]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-[[3-[(E)-2-(2-pyridinyl)ethenyl]-1H-indazol-6-y l]thio]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1 H-indazol-6-yl]sulfanyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl ]sulfanyl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-[[3-[(E)-2-pyridin-2-ylethenyl]-1H-indazol-6-yl ]sulfanyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-methyl-2-[[3-[(E)-2-(2-pyridyl)vinyl]-1H-indazol-6-yl]th io]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C22H18N4OS/c1-23-22(27)18-7-2-3-8-21(18)28-16-10- 11-17-19(25-26-20(17)14-16)12-9-15-6-4-5-13-24-15/h2-14H,1H3,(H,23,27)(H,25,26 )/b12-9+" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RITAVMQDGBJQJZ-FMIVXFBMSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 42, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.12013238" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C22H18N4OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)C=CC4=CC=CC=N4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 96, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "386.12013238" } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }