PC-Compounds ::= { { id { id cid 45748817 }, 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 }, element { br, s, s, f, f, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 4, 5, 6, 9, 9, 10, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 17, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 26, 27, 27 }, aid2 { 25, 7, 8, 9, 18, 18, 25, 26, 28, 16, 14, 15, 16, 17, 38, 12, 13, 16, 29, 14, 30, 31, 15, 32, 33, 34, 35, 36, 37, 19, 20, 39, 21, 22, 23, 40, 41, 42, 24, 43, 26, 44, 27, 45, 25, 46, 28, 28, 47 }, order { single, double, double, 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, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single } }, stereo { tetrahedral { center 17, above 10, top 19, bottom 20, below 39, 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 }, conformers { { x { { 2, 10, 0 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 56859, 10, -4 }, { 74179, 10, -4 }, { 22218, 10, -4 }, { 20878, 10, -4 }, { 40878, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 48198, 10, -4 }, { 30878, 10, -4 }, { 38968, 10, -4 }, { 48198, 10, -4 }, { 56859, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 56859, 10, -4 }, { 65519, 10, -4 }, { 65519, 10, -4 }, { 36247, 10, -4 }, { 20097, 10, -4 }, { 16112, 10, -4 }, { 45644, 10, -4 }, { 41659, 10, -4 }, { 16112, 10, -4 }, { 20097, 10, -4 }, { 41659, 10, -4 }, { 45644, 10, -4 }, { 44908, 10, -4 }, { 44908, 10, -4 }, { 33978, 10, -4 }, { 25508, 10, -4 }, { 27778, 10, -4 }, { 44865, 10, -4 }, { 42829, 10, -4 }, { 56859, 10, -4 }, { 39522, 10, -4 }, { 70888, 10, -4 } }, y { { -59239, 10, -4 }, { -25761, 10, -4 }, { -41639, 10, -4 }, { 59239, 10, -4 }, { 49239, 10, -4 }, { 19239, 10, -4 }, { -25761, 10, -4 }, { -25761, 10, -4 }, { -15761, 10, -4 }, { 19239, 10, -4 }, { 4239, 10, -4 }, { -761, 10, -4 }, { -761, 10, -4 }, { -10761, 10, -4 }, { -10761, 10, -4 }, { 14239, 10, -4 }, { 29239, 10, -4 }, { -35761, 10, -4 }, { 34239, 10, -4 }, { 34239, 10, -4 }, { -41639, 10, -4 }, { 44239, 10, -4 }, { 29239, 10, -4 }, { -51149, 10, -4 }, { -51149, 10, -4 }, { 49239, 10, -4 }, { 34239, 10, -4 }, { 44239, 10, -4 }, { 7339, 10, -4 }, { 5065, 10, -4 }, { -1837, 10, -4 }, { -1837, 10, -4 }, { 5065, 10, -4 }, { -9684, 10, -4 }, { -16587, 10, -4 }, { -16587, 10, -4 }, { -9684, 10, -4 }, { 16139, 10, -4 }, { 26139, 10, -4 }, { 39609, 10, -4 }, { 37339, 10, -4 }, { 2887, 10, -3 }, { -39723, 10, -4 }, { 47339, 10, -4 }, { 23039, 10, -4 }, { -56165, 10, -4 }, { 31139, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 17, 18, 19, 19, 21, 22, 23, 24, 26, 27 }, aid2 { 18, 25, 20, 21, 22, 23, 24, 26, 27, 25, 28, 28 } } } } } }, 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 { 656, 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 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 '00000371E07B31806010000000000000000000000001200000003C40 0000000000000001C000001F04504000012D28C1D80C320182C0000A8C0221521070C301902008 144888990804A8082032A09111842008609600A88A171480800E00000000000000000000000000 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-bromo-2-thienyl)sulfonyl]-N-[1-(3,4-difluorophenyl)e thyl]piperidine-4-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-bromo-2-thiophenyl)sulfonyl]-N-[1-(3,4-difluoropheny l)ethyl]-4-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-bromothiophen-2-yl)sulfonyl-N-[1-(3,4-difluoro phenyl)ethyl]piperidine-4-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-bromothiophen-2-yl)sulfonyl-N-[1-(3,4-difluorophenyl) ethyl]piperidine-4-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 "N-[1-[3,4-bis(fluoranyl)phenyl]ethyl]-1-(5-bromanylthiophe n-2-yl)sulfonyl-piperidine-4-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-bromo-2-thienyl)sulfonyl]-N-[1-(3,4-difluorophenyl)e thyl]isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H19BrF2N2O3S2/c1-11(13-2-3-14(20)15(21)10-13)2 2-18(24)12-6-8-23(9-7-12)28(25,26)17-5-4-16(19)27-17/h2-5,10-12H,6-9H2,1H3,(H, 22,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CGXKQMQLQXEZQZ-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 { 4, 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 "491.99885" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H19BrF2N2O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "493.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC(=C(C=C1)F)F)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C1=CC(=C(C=C1)F)F)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br" }, { 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 { 103, 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 "491.99885" } }, 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 } } }