PC-Compounds ::= { { id { id cid 1249482 }, 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 }, element { s, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 13, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 8, 10, 12, 17, 18, 9, 10, 11, 12, 11, 19, 12, 19, 19, 30, 31, 9, 13, 14, 11, 15, 20, 16, 21, 16, 28, 29, 22, 23, 24, 25, 26, 27 }, order { single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, 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 }, conformers { { x { { 46783, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 92619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92619, 10, -4 }, { 98819, 10, -4 }, { 92619, 10, -4 }, { 82988, 10, -4 }, { 74519, 10, -4 }, { 72249, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 88819, 10, -4 }, { 79519, 10, -4 } }, y { { 6402, 10, -4 }, { 15675, 10, -4 }, { -9693, 10, -4 }, { 7015, 10, -4 }, { -10306, 10, -4 }, { -1645, 10, -4 }, { -18966, 10, -4 }, { 3355, 10, -4 }, { -6645, 10, -4 }, { -1645, 10, -4 }, { -1645, 10, -4 }, { 7015, 10, -4 }, { 8355, 10, -4 }, { -11645, 10, -4 }, { 3355, 10, -4 }, { -6645, 10, -4 }, { 15675, 10, -4 }, { 24335, 10, -4 }, { -10306, 10, -4 }, { 14555, 10, -4 }, { -17845, 10, -4 }, { 9475, 10, -4 }, { 15675, 10, -4 }, { 21875, 10, -4 }, { 27435, 10, -4 }, { 29705, 10, -4 }, { 21235, 10, -4 }, { 6455, 10, -4 }, { -9745, 10, -4 }, { -18966, 10, -4 }, { -24335, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 9, 13, 14, 15 }, aid2 { 8, 10, 9, 10, 11, 12, 11, 19, 12, 19, 9, 13, 14, 15, 16, 16 } } } } } }, 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 { 315, 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 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 '00000371C07380004000000000000000000000000001600000003C40 0000000000005801FC00001C0410000000080881570433D1B7481008A4012662640083F0A9610A B849983C3864988868A2E09991942008688002E8C8071000000000000000000001000000000000 000200000000000000'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 "6-(1,3-benzothiazol-2-yl)-N2,N2-dimethyl-1,3,5-triazine-2, 4-diamine" }, { 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 "6-(1,3-benzothiazol-2-yl)-N2,N2-dimethyl-1,3,5-triazine-2, 4-diamine" }, { 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 "6-(1,3-benzothiazol-2-yl)-2-N,2-N-dimethyl-1 ,3,5-triazine-2,4-diamine" }, { 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 "6-(1,3-benzothiazol-2-yl)-2-N,2-N-dimethyl-1,3,5-triazine- 2,4-diamine" }, { 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 "6-(1,3-benzothiazol-2-yl)-N2,N2-dimethyl-1,3,5-triazine-2, 4-diamine" }, { 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 "[4-amino-6-(1,3-benzothiazol-2-yl)-s-triazin-2-yl]-dimethy l-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C12H12N6S/c1-18(2)12-16-9(15-11(13)17-12)10-14-7- 5-3-4-6-8(7)19-10/h3-6H,1-2H3,(H2,13,15,16,17)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RTZTYHJWJXYHPK-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 { 22, 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 "272.08441558" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C12H12N6S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.33" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=NC(=NC(=N1)N)C2=NC3=CC=CC=C3S2" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=NC(=NC(=N1)N)C2=NC3=CC=CC=C3S2" }, { 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 { 109, 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 "272.08441558" } }, count { heavy-atom 19, 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 } } }