PC-Compounds ::= { { id { id cid 22100962 }, 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 }, element { cl, s, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23 }, aid2 { 22, 11, 14, 5, 7, 9, 11, 13, 6, 24, 25, 8, 26, 27, 10, 28, 29, 10, 11, 12, 30, 31, 32, 15, 16, 14, 19, 20, 17, 33, 18, 34, 21, 37, 21, 38, 22, 35, 23, 36, 39, 23, 40 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, 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, 33, 34, 35, 36, 37, 38, 39, 40 }, conformers { { x { { 2, 10, 0 }, { 55443, 10, -4 }, { 91279, 10, -4 }, { 55443, 10, -4 }, { 86279, 10, -4 }, { 76279, 10, -4 }, { 86279, 10, -4 }, { 71279, 10, -4 }, { 101279, 10, -4 }, { 76279, 10, -4 }, { 61279, 10, -4 }, { 106279, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 116279, 10, -4 }, { 101279, 10, -4 }, { 121279, 10, -4 }, { 106279, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 116279, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 92105, 10, -4 }, { 85202, 10, -4 }, { 77356, 10, -4 }, { 70453, 10, -4 }, { 85202, 10, -4 }, { 92105, 10, -4 }, { 107105, 10, -4 }, { 100202, 10, -4 }, { 73179, 10, -4 }, { 119379, 10, -4 }, { 95079, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 127479, 10, -4 }, { 103179, 10, -4 }, { 119379, 10, -4 }, { 23291, 10, -4 } }, y { { 1799, 10, -3 }, { -57, 10, -4 }, { 799, 10, -3 }, { 16038, 10, -4 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { -67, 10, -3 }, { 799, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { 799, 10, -3 }, { -67, 10, -3 }, { 1299, 10, -3 }, { 299, 10, -3 }, { -67, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { -1799, 10, -3 }, { 1799, 10, -3 }, { -201, 10, -3 }, { -1799, 10, -3 }, { 1299, 10, -3 }, { 299, 10, -3 }, { 18771, 10, -4 }, { 22756, 10, -4 }, { 22756, 10, -4 }, { 18771, 10, -4 }, { -6776, 10, -4 }, { -279, 10, -3 }, { 10111, 10, -4 }, { 14096, 10, -4 }, { -6039, 10, -4 }, { 4699, 10, -4 }, { -933, 10, -3 }, { 2419, 10, -3 }, { -821, 10, -3 }, { -933, 10, -3 }, { -2336, 10, -3 }, { -2336, 10, -3 }, { -11, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 22 }, aid2 { 11, 14, 11, 13, 15, 16, 14, 19, 20, 17, 18, 21, 21, 22, 23, 23 } } } } } }, 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 { 435, 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 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { 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 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 "2021.10.14" }, value binary '00000371E07B00004400000000000000000000000001600000003060 8000000000005801F400001C06000000000C0AC15E2430C1B3081008A4032462440083F0A0610F 3848983C3866980820A2E19391842008608000E8C8071080000E00020000020001000004000004 000200000000000000'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 "2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1,3-benz othiazole" }, { 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 "5-chloro-2-[1-(phenylmethyl)-3,6-dihydro-2H-pyridin-4-yl]- 1,3-benzothiazole" }, { 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 "2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1 ,3-benzothiazole" }, { 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 "2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1,3-benz othiazole" }, { 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 "5-chloranyl-2-[1-(phenylmethyl)-3,6-dihydro-2H-pyridin-4-y l]-1,3-benzothiazole" }, { 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 "2-(1-benzyl-3,6-dihydro-2H-pyridin-4-yl)-5-chloro-1,3-benz othiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C19H17ClN2S/c20-16-6-7-18-17(12-16)21-19(23-18)15 -8-10-22(11-9-15)13-14-4-2-1-3-5-14/h1-8,12H,9-11,13H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ZDICBICTFYTIFR-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 47, 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 "340.0800974" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C19H17ClN2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC=C1C2=NC3=C(S2)C=CC(=C3)Cl)CC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CC=C1C2=NC3=C(S2)C=CC(=C3)Cl)CC4=CC=CC=C4" }, { 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 { 444, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "340.0800974" } }, count { heavy-atom 23, 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 } } }