PC-Compounds ::= { { id { id cid 55355706 }, 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 { br, s, 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, 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, 2, 2, 3, 3, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27 }, aid2 { 21, 4, 5, 8, 17, 17, 21, 16, 10, 11, 14, 12, 13, 16, 19, 40, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 15, 16, 36, 37, 38, 39, 18, 20, 41, 22, 23, 21, 42, 24, 25, 26, 43, 27, 44, 45, 46, 47, 27, 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, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 7, top 15, bottom 16, below 36, 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 { { 2, 10, 0 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 20878, 10, -4 }, { 40878, 10, -4 }, { 48198, 10, -4 }, { 30878, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 38968, 10, -4 }, { 48198, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 56859, 10, -4 }, { 48198, 10, -4 }, { 65519, 10, -4 }, { 56859, 10, -4 }, { 56859, 10, -4 }, { 65519, 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 }, { 25508, 10, -4 }, { 25318, 10, -4 }, { 16848, 10, -4 }, { 19118, 10, -4 }, { 34169, 10, -4 }, { 44865, 10, -4 }, { 39522, 10, -4 }, { 42829, 10, -4 }, { 70888, 10, -4 }, { 50659, 10, -4 }, { 56859, 10, -4 }, { 63059, 10, -4 }, { 56859, 10, -4 }, { 70888, 10, -4 } }, y { { -54239, 10, -4 }, { -20761, 10, -4 }, { -36639, 10, -4 }, { -20761, 10, -4 }, { -20761, 10, -4 }, { 19239, 10, -4 }, { 9239, 10, -4 }, { -10761, 10, -4 }, { 34239, 10, -4 }, { 4239, 10, -4 }, { 4239, 10, -4 }, { -5761, 10, -4 }, { -5761, 10, -4 }, { 19239, 10, -4 }, { 24239, 10, -4 }, { 24239, 10, -4 }, { -30761, 10, -4 }, { -36639, 10, -4 }, { 39239, 10, -4 }, { -46149, 10, -4 }, { -46149, 10, -4 }, { 34239, 10, -4 }, { 49239, 10, -4 }, { 39239, 10, -4 }, { 24239, 10, -4 }, { 54239, 10, -4 }, { 49239, 10, -4 }, { 10065, 10, -4 }, { 3163, 10, -4 }, { 3163, 10, -4 }, { 10065, 10, -4 }, { -4684, 10, -4 }, { -11587, 10, -4 }, { -11587, 10, -4 }, { -4684, 10, -4 }, { 16139, 10, -4 }, { 29609, 10, -4 }, { 27339, 10, -4 }, { 1887, 10, -3 }, { 37339, 10, -4 }, { -34723, 10, -4 }, { -51165, 10, -4 }, { 52339, 10, -4 }, { 36139, 10, -4 }, { 24239, 10, -4 }, { 18039, 10, -4 }, { 24239, 10, -4 }, { 60439, 10, -4 }, { 52339, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 14, 17, 18, 19, 19, 20, 22, 23, 24, 26 }, aid2 { 17, 21, 15, 18, 20, 22, 23, 21, 24, 26, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 62, 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 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 '00000371E07B30006010000000000000000000000001200000003C40 0000000000000001C000001E04504000012C28C1D80432C183C0000A8C0225525070C30190210A 144888198864A8086022E091B1942008609400E8CA171080000E00000000000200000000000000 040000000000000000'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-[4-[(5-bromo-2-thienyl)sulfonyl]piperazin-1-yl]-N-(o-tol yl)propanamide" }, { 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-[4-[(5-bromo-2-thiophenyl)sulfonyl]-1-piperazinyl]-N-(2- methylphenyl)propanamide" }, { 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-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-methylphenyl)propanamide" }, { 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-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2-me thylphenyl)propanamide" }, { 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-[4-(5-bromanylthiophen-2-yl)sulfonylpiperazin-1-yl]-N-(2 -methylphenyl)propanamide" }, { 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-[4-[(5-bromo-2-thienyl)sulfonyl]piperazino]-N-(o-tolyl)p ropionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H22BrN3O3S2/c1-13-5-3-4-6-15(13)20-18(23)14(2) 21-9-11-22(12-10-21)27(24,25)17-8-7-16(19)26-17/h3-8,14H,9-12H2,1-2H3,(H,20,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HVJZFOHTKMVUBR-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 { 36, 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 "471.02860" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H22BrN3O3S2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "472.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC=C1NC(=O)C(C)N2CCN(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 "CC1=CC=CC=C1NC(=O)C(C)N2CCN(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 { 106, 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 "471.02860" } }, count { heavy-atom 27, 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 } } }