PC-Compounds ::= { { id { id cid 69812973 }, 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 }, element { s, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29 }, aid2 { 11, 13, 19, 24, 8, 9, 10, 11, 14, 6, 7, 11, 30, 8, 31, 32, 9, 33, 34, 35, 36, 37, 38, 12, 39, 40, 15, 16, 14, 17, 18, 19, 41, 20, 42, 22, 43, 23, 44, 21, 21, 45, 46, 23, 47, 48, 25, 26, 27, 49, 28, 50, 29, 51, 29, 52, 53 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 46783, 10, -4 }, { 122619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 62619, 10, -4 }, { 67619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 52619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 107619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 112619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 127619, 10, -4 }, { 122619, 10, -4 }, { 137619, 10, -4 }, { 127619, 10, -4 }, { 142619, 10, -4 }, { 137619, 10, -4 }, { 59519, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 61793, 10, -4 }, { 68695, 10, -4 }, { 83445, 10, -4 }, { 76542, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 98445, 10, -4 }, { 91542, 10, -4 }, { 110719, 10, -4 }, { 86419, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 94519, 10, -4 }, { 110719, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 116419, 10, -4 }, { 140719, 10, -4 }, { 124519, 10, -4 }, { 148819, 10, -4 }, { 140719, 10, -4 } }, y { { 24698, 10, -4 }, { -67, 10, -3 }, { 16651, 10, -4 }, { 8603, 10, -4 }, { 16651, 10, -4 }, { 25311, 10, -4 }, { 799, 10, -3 }, { 25311, 10, -4 }, { 799, 10, -3 }, { 16651, 10, -4 }, { 16651, 10, -4 }, { 799, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { 799, 10, -3 }, { -67, 10, -3 }, { 26651, 10, -4 }, { 6651, 10, -4 }, { -67, 10, -3 }, { -933, 10, -3 }, { -933, 10, -3 }, { 21651, 10, -4 }, { 11651, 10, -4 }, { -933, 10, -3 }, { -1799, 10, -3 }, { -933, 10, -3 }, { -26651, 10, -4 }, { -1799, 10, -3 }, { -26651, 10, -4 }, { 2202, 10, -3 }, { 31417, 10, -4 }, { 27431, 10, -4 }, { 587, 10, -3 }, { 1885, 10, -4 }, { 27431, 10, -4 }, { 31417, 10, -4 }, { 1885, 10, -4 }, { 587, 10, -3 }, { 18771, 10, -4 }, { 22756, 10, -4 }, { 1336, 10, -3 }, { -67, 10, -3 }, { 32851, 10, -4 }, { 451, 10, -4 }, { -147, 10, -2 }, { -147, 10, -2 }, { 24751, 10, -4 }, { 8551, 10, -4 }, { -1799, 10, -3 }, { -3961, 10, -4 }, { -3202, 10, -3 }, { -1799, 10, -3 }, { -3202, 10, -3 } }, 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 { 1, 1, 4, 4, 12, 12, 13, 13, 14, 15, 16, 17, 18, 19, 20, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 11, 13, 11, 14, 15, 16, 14, 17, 18, 19, 20, 22, 23, 21, 21, 23, 25, 26, 27, 28, 29, 29 } } } } } }, 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 { 503, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 "2021.05.07" }, value binary '00000371E07B20004000000000000000000000000001600000003C60 C100000000005801F400001E04000000000D0CC1DE0430C7B3081408A4032462440083F8A0612A 3848983C3E6C980C26A2E4B19B863828E4C011E8E807B0C0100E00000100000001000000020000 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 "2-[1-[(3-phenoxyphenyl)methyl]-4-piperidyl]-1,3-benzothiaz ole" }, { 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 "2-[1-[(3-phenoxyphenyl)methyl]-4-piperidinyl]-1,3-benzothi azole" }, { 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 "2-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothi azole" }, { 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 "2-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothi azole" }, { 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 "2-[1-[(3-phenoxyphenyl)methyl]piperidin-4-yl]-1,3-benzothi azole" }, { 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 "2-[1-(3-phenoxybenzyl)-4-piperidyl]-1,3-benzothiazole" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C25H24N2OS/c1-2-8-21(9-3-1)28-22-10-6-7-19(17-22) 18-27-15-13-20(14-16-27)25-26-23-11-4-5-12-24(23)29-25/h1-12,17,20H,13-16,18H2" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WQXRFJAKYPRXNK-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 { 6, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.16093457" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C25H24N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "400.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C2=NC3=CC=CC=C3S2)CC4=CC(=CC=C4)OC5=CC=CC=C5" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CN(CCC1C2=NC3=CC=CC=C3S2)CC4=CC(=CC=C4)OC5=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 "2021.05.07" }, value fval { 536, 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 "400.16093457" } }, 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 } } }