PC-Compounds ::= { { id { id cid 57394350 }, 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, 55 }, element { cl, s, o, 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, 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, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 23, 23, 23, 24, 24, 26, 26, 27, 27, 28, 28, 29, 29 }, aid2 { 30, 15, 21, 25, 55, 25, 9, 12, 14, 18, 21, 8, 9, 11, 31, 10, 32, 33, 34, 35, 12, 36, 37, 13, 38, 39, 40, 41, 15, 42, 43, 16, 17, 18, 19, 44, 20, 45, 23, 22, 25, 22, 46, 24, 47, 48, 49, 50, 26, 27, 28, 51, 29, 52, 30, 53, 30, 54 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 11, below 31, parity any, type tetrahedral } }, 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, 55 }, conformers { { x { { 2181, 10, -3 }, { 47861, 10, -4 }, { 57567, 10, -4 }, { 48907, 10, -4 }, { 74888, 10, -4 }, { 3308, 10, -3 }, { 66227, 10, -4 }, { 74888, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 57567, 10, -4 }, { 83548, 10, -4 }, { 57567, 10, -4 }, { 74888, 10, -4 }, { 48907, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 39771, 10, -4 }, { 66227, 10, -4 }, { 83548, 10, -4 }, { 3808, 10, -3 }, { 74888, 10, -4 }, { 37692, 10, -4 }, { 34013, 10, -4 }, { 57567, 10, -4 }, { 24067, 10, -4 }, { 3989, 10, -3 }, { 2, 10, 0 }, { 35823, 10, -4 }, { 25878, 10, -4 }, { 66227, 10, -4 }, { 78873, 10, -4 }, { 70902, 10, -4 }, { 60121, 10, -4 }, { 64107, 10, -4 }, { 89654, 10, -4 }, { 85668, 10, -4 }, { 51461, 10, -4 }, { 55446, 10, -4 }, { 85668, 10, -4 }, { 89654, 10, -4 }, { 63673, 10, -4 }, { 59688, 10, -4 }, { 60858, 10, -4 }, { 88917, 10, -4 }, { 88917, 10, -4 }, { 74888, 10, -4 }, { 31628, 10, -4 }, { 36403, 10, -4 }, { 43757, 10, -4 }, { 20423, 10, -4 }, { 46056, 10, -4 }, { 13834, 10, -4 }, { 39467, 10, -4 }, { 52198, 10, -4 } }, y { { 63333, 10, -4 }, { 24712, 10, -4 }, { -60233, 10, -4 }, { -45233, 10, -4 }, { -20233, 10, -4 }, { 18131, 10, -4 }, { -5233, 10, -4 }, { -233, 10, -4 }, { -15233, 10, -4 }, { -5233, 10, -4 }, { -233, 10, -4 }, { -15233, 10, -4 }, { 9767, 10, -4 }, { -30233, 10, -4 }, { 14767, 10, -4 }, { -35233, 10, -4 }, { -35233, 10, -4 }, { 107, 10, -2 }, { -45233, 10, -4 }, { -45233, 10, -4 }, { 26791, 10, -4 }, { -50233, 10, -4 }, { 918, 10, -4 }, { 35927, 10, -4 }, { -50233, 10, -4 }, { 36972, 10, -4 }, { 44017, 10, -4 }, { 46108, 10, -4 }, { 53152, 10, -4 }, { 54198, 10, -4 }, { 967, 10, -4 }, { 4516, 10, -4 }, { 4516, 10, -4 }, { -14156, 10, -4 }, { -21059, 10, -4 }, { -631, 10, -3 }, { 593, 10, -4 }, { 844, 10, -4 }, { -6059, 10, -4 }, { -21059, 10, -4 }, { -14156, 10, -4 }, { 869, 10, -3 }, { 15593, 10, -4 }, { -32133, 10, -4 }, { -32133, 10, -4 }, { -48333, 10, -4 }, { -56433, 10, -4 }, { 2207, 10, -4 }, { -5146, 10, -4 }, { -371, 10, -4 }, { 31956, 10, -4 }, { 43369, 10, -4 }, { 46756, 10, -4 }, { 58168, 10, -4 }, { -63333, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 6, 6, 7, 14, 14, 15, 16, 17, 19, 20, 24, 24, 26, 27, 28, 29 }, aid2 { 15, 21, 18, 21, 11, 16, 17, 18, 19, 20, 22, 22, 26, 27, 28, 29, 30, 30 } } } } } }, 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 { 571, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 6 }, { 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 '00000371E07B30004400000000000000000000000001600000003C60 8000000000000001D000001E06000800000D0AC1DE2432C993081208AC0324F24C0082F0A0650F 38089835386ED80826B2E1979184710864C001E8D987BCC8E08E04000040000000000800008000 000000000000000000'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 "3-[3-[2-[2-(4-chlorophenyl)-4-methyl-thiazol-5-yl]ethyl]-1 -piperidyl]benzoic acid" }, { 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 "3-[3-[2-[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]ethyl]-1- piperidinyl]benzoic acid" }, { 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 "3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethy l]piperidin-1-yl]benzoic acid" }, { 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 "3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethy l]piperidin-1-yl]benzoic acid" }, { 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 "3-[3-[2-[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]ethy l]piperidin-1-yl]benzoic acid" }, { 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 "3-[3-[2-[2-(4-chlorophenyl)-4-methyl-thiazol-5-yl]ethyl]pi peridino]benzoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H25ClN2O2S/c1-16-22(30-23(26-16)18-8-10-20(25) 11-9-18)12-7-17-4-3-13-27(15-17)21-6-2-5-19(14-21)24(28)29/h2,5-6,8-11,14,17H, 3-4,7,12-13,15H2,1H3,(H,28,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OFOQPLMAAIZWAR-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 { 64, 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 "440.1325269" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H25ClN2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CCC3CCCN(C3)C4=CC=CC(=C4)C(=O )O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CCC3CCCN(C3)C4=CC=CC(=C4)C(=O )O" }, { 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 { 817, 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 "440.1325269" } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }