PC-Compounds ::= { { id { id cid 67463838 }, 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, 47, 48, 49, 50, 51, 52, 53, 54 }, element { s, o, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 16, 6, 13, 9, 10, 11, 13, 17, 27, 29, 7, 8, 30, 9, 31, 32, 10, 33, 34, 35, 36, 37, 38, 12, 39, 40, 14, 15, 20, 41, 21, 42, 17, 19, 23, 19, 22, 25, 43, 26, 44, 26, 45, 24, 28, 25, 46, 27, 47, 48, 49, 50, 51, 52, 29, 53, 54 }, order { single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54 }, conformers { { x { { 72764, 10, -4 }, { 886, 10, -2 }, { 1036, 10, -2 }, { 72764, 10, -4 }, { 2, 10, 0 }, { 936, 10, -2 }, { 1036, 10, -2 }, { 886, 10, -2 }, { 1086, 10, -2 }, { 936, 10, -2 }, { 1086, 10, -2 }, { 1186, 10, -2 }, { 786, 10, -2 }, { 1236, 10, -2 }, { 1236, 10, -2 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 1336, 10, -2 }, { 1336, 10, -2 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 1386, 10, -2 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 967, 10, -2 }, { 109426, 10, -4 }, { 102523, 10, -4 }, { 8385, 10, -3 }, { 8385, 10, -3 }, { 113349, 10, -4 }, { 113349, 10, -4 }, { 87774, 10, -4 }, { 94676, 10, -4 }, { 102773, 10, -4 }, { 109676, 10, -4 }, { 1205, 10, -2 }, { 1205, 10, -2 }, { 54641, 10, -4 }, { 1367, 10, -2 }, { 1367, 10, -2 }, { 54641, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 40611, 10, -4 }, { 1448, 10, -2 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 4269, 10, -3 }, { 2866, 10, -3 } }, y { { 17198, 10, -4 }, { 9151, 10, -4 }, { -1683, 10, -3 }, { 1103, 10, -4 }, { 29151, 10, -4 }, { 49, 10, -3 }, { 49, 10, -3 }, { -817, 10, -3 }, { -817, 10, -3 }, { -1683, 10, -3 }, { -2549, 10, -3 }, { -2549, 10, -3 }, { 9151, 10, -4 }, { -1683, 10, -3 }, { -34151, 10, -4 }, { 14151, 10, -4 }, { 4151, 10, -4 }, { 14151, 10, -4 }, { 19151, 10, -4 }, { -1683, 10, -3 }, { -34151, 10, -4 }, { 19151, 10, -4 }, { -849, 10, -4 }, { 14151, 10, -4 }, { 4151, 10, -4 }, { -2549, 10, -3 }, { 19151, 10, -4 }, { 29151, 10, -4 }, { 34151, 10, -4 }, { 586, 10, -3 }, { 2611, 10, -4 }, { 6596, 10, -4 }, { -4185, 10, -4 }, { -12155, 10, -4 }, { -12155, 10, -4 }, { -4185, 10, -4 }, { -18951, 10, -4 }, { -22936, 10, -4 }, { -27611, 10, -4 }, { -31596, 10, -4 }, { -11461, 10, -4 }, { -3952, 10, -3 }, { 25351, 10, -4 }, { -11461, 10, -4 }, { -3952, 10, -3 }, { -7049, 10, -4 }, { 9401, 10, -4 }, { 9401, 10, -4 }, { 1051, 10, -4 }, { -2549, 10, -3 }, { 20227, 10, -4 }, { 13324, 10, -4 }, { 32251, 10, -4 }, { 40351, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 4, 4, 12, 12, 14, 15, 16, 16, 17, 18, 18, 20, 21, 23 }, aid2 { 13, 16, 13, 17, 14, 15, 20, 21, 17, 19, 23, 19, 25, 26, 26, 25 } } } } } }, 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 { 595, 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 5 }, { 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 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 '00000371E07B20004000000000000000000000000001600000003C60 8100000000005801F400001E04000000000C1CE1DE0630C1B3081408A4033463440083F0A0610A 3848983C3864980820A2E091918C2008628000C8C8071080800E08000080000001001000010000 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-4-piperidyl)oxy]-6-(2,3-dihydropyridin-4-yl)- 1,3-benzothiazole" }, { 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 "6-(2,3-dihydropyridin-4-yl)-2-[[1-(phenylmethyl)-4-piperid inyl]oxy]-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-benzylpiperidin-4-yl)oxy-6-(2,3-dihydropyridin-4-yl)- 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-benzylpiperidin-4-yl)oxy-6-(2,3-dihydropyridin-4-yl)- 1,3-benzothiazole" }, { 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 "6-(2,3-dihydropyridin-4-yl)-2-[1-(phenylmethyl)piperidin-4 -yl]oxy-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-4-piperidyl)oxy]-6-(2,3-dihydropyridin-4-yl)- 1,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C24H25N3OS/c1-2-4-18(5-3-1)17-27-14-10-21(11-15-2 7)28-24-26-22-7-6-20(16-23(22)29-24)19-8-12-25-13-9-19/h1-8,12,16,21H,9-11,13- 15,17H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "OPFUSEJHOIGLIY-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 { 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 "403.17183360" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C24H25N3OS" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "403.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1OC2=NC3=C(S2)C=C(C=C3)C4=CC=NCC4)CC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CN(CCC1OC2=NC3=C(S2)C=C(C=C3)C4=CC=NCC4)CC5=CC=CC=C5" }, { 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 { 66, 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 "403.17183360" } }, count { heavy-atom 29, 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 } } }