PC-Compounds ::= { { id { id cid 60159408 }, 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 }, element { cl, s, s, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 4, 5, 9, 17, 17, 21, 16, 24, 27, 25, 28, 13, 15, 16, 19, 38, 12, 13, 16, 29, 14, 30, 31, 32, 33, 15, 34, 35, 36, 37, 18, 20, 39, 22, 23, 21, 40, 25, 41, 24, 42, 26, 26, 43, 44, 45, 46, 47, 48, 49 }, order { single, double, 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, single, single, double, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 12, top 13, bottom 16, below 29, 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 }, conformers { { x { { 69744, 10, -4 }, { 80622, 10, -4 }, { 72532, 10, -4 }, { 90622, 10, -4 }, { 70622, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 89282, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 88712, 10, -4 }, { 54641, 10, -4 }, { 85622, 10, -4 }, { 75622, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 66592, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 65856, 10, -4 }, { 69841, 10, -4 }, { 95388, 10, -4 }, { 91403, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 68671, 10, -4 }, { 94608, 10, -4 }, { 89266, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 } }, y { { -54239, 10, -4 }, { -20761, 10, -4 }, { -36639, 10, -4 }, { -20761, 10, -4 }, { -20761, 10, -4 }, { 4239, 10, -4 }, { 49239, 10, -4 }, { 19239, 10, -4 }, { -10761, 10, -4 }, { 19239, 10, -4 }, { 4239, 10, -4 }, { 9239, 10, -4 }, { -5761, 10, -4 }, { 4239, 10, -4 }, { -5761, 10, -4 }, { 9239, 10, -4 }, { -30761, 10, -4 }, { -36639, 10, -4 }, { 24239, 10, -4 }, { -46149, 10, -4 }, { -46149, 10, -4 }, { 19239, 10, -4 }, { 34239, 10, -4 }, { 39239, 10, -4 }, { 24239, 10, -4 }, { 34239, 10, -4 }, { 54239, 10, -4 }, { 24239, 10, -4 }, { 1139, 10, -4 }, { 13989, 10, -4 }, { 13989, 10, -4 }, { -4684, 10, -4 }, { -11587, 10, -4 }, { 3163, 10, -4 }, { 10065, 10, -4 }, { -11587, 10, -4 }, { -4684, 10, -4 }, { 22339, 10, -4 }, { -34723, 10, -4 }, { -51165, 10, -4 }, { 13039, 10, -4 }, { 37339, 10, -4 }, { 37339, 10, -4 }, { 59609, 10, -4 }, { 57339, 10, -4 }, { 4887, 10, -3 }, { 29609, 10, -4 }, { 27339, 10, -4 }, { 1887, 10, -3 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 11, 17, 18, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 17, 21, 16, 18, 20, 22, 23, 21, 25, 24, 26, 26 } } } } } }, 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 { 632, 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 7 }, { 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 '00000371E07B38006400000000000000000000000001200000003C40 0000000000000001C000001E06104000000D0EC1D02632C782C0040A8C0025525070C30990212F 104888190E6E880C273AE5F39B84302867D41DE8E80798710F0C0000000A000000000000001400 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 "1-[(5-chloro-2-thienyl)sulfonyl]-N-(3,5-dimethoxyphenyl)pi peridine-3-carboxamide" }, { 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 "1-[(5-chloro-2-thiophenyl)sulfonyl]-N-(3,5-dimethoxyphenyl )-3-piperidinecarboxamide" }, { 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 "1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,5-dimethoxyp henyl)piperidine-3-carboxamide" }, { 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 "1-(5-chlorothiophen-2-yl)sulfonyl-N-(3,5-dimethoxyphenyl)p iperidine-3-carboxamide" }, { 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 "1-(5-chloranylthiophen-2-yl)sulfonyl-N-(3,5-dimethoxypheny l)piperidine-3-carboxamide" }, { 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 "1-[(5-chloro-2-thienyl)sulfonyl]-N-(3,5-dimethoxyphenyl)ni pecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H21ClN2O5S2/c1-25-14-8-13(9-15(10-14)26-2)20-1 8(22)12-4-3-7-21(11-12)28(23,24)17-6-5-16(19)27-17/h5-6,8-10,12H,3-4,7,11H2,1- 2H3,(H,20,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BXUNPQPBMJNUOB-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 { 33, 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 "444.0580418" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H21ClN2O5S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "445.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)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=CC(=CC(=C1)NC(=O)C2CCCN(C2)S(=O)(=O)C3=CC=C(S3)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 { 122, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.0580418" } }, count { heavy-atom 28, 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 } } }