PC-Compounds ::= { { id { id cid 54924632 }, 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 }, element { cl, s, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19 }, aid2 { 17, 6, 9, 5, 7, 22, 6, 8, 6, 20, 21, 10, 11, 9, 13, 14, 15, 23, 16, 24, 15, 16, 19, 17, 25, 18, 26, 27, 28, 18, 29, 30, 31, 32 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, double, 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, 32 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 76279, 10, -4 }, { 55443, 10, -4 }, { 71279, 10, -4 }, { 61279, 10, -4 }, { 86279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 91279, 10, -4 }, { 91279, 10, -4 }, { 106279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 101279, 10, -4 }, { 101279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 116279, 10, -4 }, { 77105, 10, -4 }, { 70202, 10, -4 }, { 73179, 10, -4 }, { 88179, 10, -4 }, { 88179, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 104379, 10, -4 }, { 104379, 10, -4 }, { 23291, 10, -4 }, { 116279, 10, -4 }, { 122479, 10, -4 }, { 116279, 10, -4 } }, y { { 1366, 10, -3 }, { -4387, 10, -4 }, { -5, 10, -1 }, { 11708, 10, -4 }, { 366, 10, -3 }, { 366, 10, -3 }, { -5, 10, -1 }, { 866, 10, -3 }, { -134, 10, -3 }, { 366, 10, -3 }, { -1366, 10, -3 }, { -5, 10, -1 }, { 1366, 10, -3 }, { -634, 10, -3 }, { 366, 10, -3 }, { -1366, 10, -3 }, { 866, 10, -3 }, { -134, 10, -3 }, { -5, 10, -1 }, { 5781, 10, -4 }, { 9766, 10, -4 }, { -10369, 10, -4 }, { 903, 10, -3 }, { -1903, 10, -3 }, { 1986, 10, -3 }, { -1254, 10, -3 }, { 903, 10, -3 }, { -1903, 10, -3 }, { -444, 10, -3 }, { -112, 10, -2 }, { -5, 10, -1 }, { 12, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 7, 7, 8, 8, 9, 10, 11, 12, 12, 13, 14, 17 }, aid2 { 6, 9, 6, 8, 10, 11, 9, 13, 14, 15, 16, 15, 16, 17, 18, 18 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 294, 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 3 }, { 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 3 }, { 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 '00000371C07300004400000000000000000000000001600000003060 0000000000005801F400001C06100000000C0AC15E2432C1B2C81008A4032462440083F0A0610F 384898BC3866980860A2E19391942008609000E8C8071080000E08020000020001001004000004 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 "N-[(5-chloro-1,3-benzothiazol-2-yl)methyl]-4-methyl-aniline" }, { 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-chloro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline" }, { 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-chloro-1,3-benzothiazol-2-yl)methyl]-4-methyl aniline" }, { 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-chloro-1,3-benzothiazol-2-yl)methyl]-4-methylaniline" }, { 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-chloranyl-1,3-benzothiazol-2-yl)methyl]-4-methyl-ani line" }, { 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 "(5-chloro-1,3-benzothiazol-2-yl)methyl-(p-tolyl)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/C15H13ClN2S/c1-10-2-5-12(6-3-10)17-9-15-18-13-8-1 1(16)4-7-14(13)19-15/h2-8,17H,9H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "IHGJSRKPADWZSR-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 { 49, 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 "288.0487973" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H13ClN2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "288.8" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)NCC2=NC3=C(S2)C=CC(=C3)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)NCC2=NC3=C(S2)C=CC(=C3)Cl" }, { 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 { 532, 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 "288.0487973" } }, 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 } } }