PC-Compounds ::= { { id { id cid 60557007 }, 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 }, element { cl, s, o, o, 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, 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, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 21, 20, 22, 14, 26, 29, 27, 30, 9, 10, 13, 11, 12, 14, 17, 22, 11, 31, 32, 12, 33, 34, 35, 36, 37, 38, 15, 16, 17, 18, 39, 19, 40, 20, 21, 41, 21, 42, 43, 23, 24, 25, 26, 44, 28, 45, 27, 28, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, double, single, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 63574, 10, -4 }, { 54071, 10, -4 }, { 25158, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 47305, 10, -4 }, { 3917, 10, -3 }, { 37891, 10, -4 }, { 53183, 10, -4 }, { 3736, 10, -3 }, { 49116, 10, -4 }, { 33292, 10, -4 }, { 51372, 10, -4 }, { 35103, 10, -4 }, { 61318, 10, -4 }, { 45494, 10, -4 }, { 40981, 10, -4 }, { 65385, 10, -4 }, { 49562, 10, -4 }, { 50981, 10, -4 }, { 59507, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 58323, 10, -4 }, { 5749, 10, -3 }, { 37792, 10, -4 }, { 31344, 10, -4 }, { 48683, 10, -4 }, { 55131, 10, -4 }, { 28152, 10, -4 }, { 28986, 10, -4 }, { 64962, 10, -4 }, { 39328, 10, -4 }, { 71551, 10, -4 }, { 45918, 10, -4 }, { 54625, 10, -4 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 51541, 10, -4 }, { 6001, 10, -3 }, { 57741, 10, -4 } }, y { { 66213, 10, -4 }, { -15336, 10, -4 }, { 122, 10, -3 }, { -51213, 10, -4 }, { -61213, 10, -4 }, { 29672, 10, -4 }, { 11401, 10, -4 }, { -15336, 10, -4 }, { 21581, 10, -4 }, { 28626, 10, -4 }, { 12446, 10, -4 }, { 19491, 10, -4 }, { 38807, 10, -4 }, { 2265, 10, -4 }, { 39852, 10, -4 }, { 46897, 10, -4 }, { -5825, 10, -4 }, { 48988, 10, -4 }, { 56033, 10, -4 }, { -5825, 10, -4 }, { 57078, 10, -4 }, { -21213, 10, -4 }, { -31213, 10, -4 }, { -36213, 10, -4 }, { -36213, 10, -4 }, { -46213, 10, -4 }, { -51213, 10, -4 }, { -46213, 10, -4 }, { -46213, 10, -4 }, { -66213, 10, -4 }, { 18114, 10, -4 }, { 26041, 10, -4 }, { 34811, 10, -4 }, { 30126, 10, -4 }, { 6261, 10, -4 }, { 10946, 10, -4 }, { 22958, 10, -4 }, { 15031, 10, -4 }, { 34836, 10, -4 }, { 46249, 10, -4 }, { 49636, 10, -4 }, { 61049, 10, -4 }, { -809, 10, -4 }, { -33113, 10, -4 }, { -33113, 10, -4 }, { -49313, 10, -4 }, { -40844, 10, -4 }, { -43113, 10, -4 }, { -51583, 10, -4 }, { -71583, 10, -4 }, { -69313, 10, -4 }, { -60844, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 8, 8, 13, 13, 15, 16, 17, 18, 19, 23, 23, 24, 25, 26, 27 }, aid2 { 20, 22, 17, 22, 15, 16, 18, 19, 20, 21, 21, 24, 25, 26, 28, 27, 28 } } } } } }, 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 { 57, 10, 1 } }, { 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 6 }, { 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 '00000371E07B30004400000000000000000000000001600000003C60 8000000000000001D000001E06000000000C0EC5DE26B2C793081408AC032572540082F8A0672F 38088835BEEED80D66A2E5B3BB94302A64C611EAE887B0D0120E20004100000040004000820000 008000000000000000'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 "[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl )thiazol-4-yl]methanone" }, { 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 "[4-(4-chlorophenyl)-1-piperazinyl]-[2-(3,4-dimethoxyphenyl )-4-thiazolyl]methanone" }, { 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 "[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl )-1,3-thiazol-4-yl]methanone" }, { 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 "[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl )-1,3-thiazol-4-yl]methanone" }, { 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 "[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl )-1,3-thiazol-4-yl]methanone" }, { 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 "[4-(4-chlorophenyl)piperazino]-[2-(3,4-dimethoxyphenyl)thi azol-4-yl]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C22H22ClN3O3S/c1-28-19-8-3-15(13-20(19)29-2)21-24 -18(14-30-21)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2, 1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JSVDZLKMVOCALW-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 { 46, 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 "443.1070404" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H22ClN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "443.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl) OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl) OC" }, { 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 { 831, 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 "443.1070404" } }, count { heavy-atom 30, 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 } } }