PC-Compound ::= { id { id cid 27888076 }, 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 { 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, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 22, 22, 23, 23, 24, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 21, 4, 5, 7, 16, 16, 21, 15, 13, 14, 15, 17, 38, 24, 27, 28, 11, 12, 15, 29, 13, 30, 31, 14, 32, 33, 34, 35, 36, 37, 18, 19, 39, 40, 20, 41, 22, 23, 21, 42, 25, 43, 26, 44, 25, 26, 45, 46, 47, 49, 50, 48, 51, 52 }, 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, double, single, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single } }, coords { { type { twod, submitted }, 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 { { 2, 10, 0 }, { 30878, 10, -4 }, { 22788, 10, -4 }, { 20878, 10, -4 }, { 40878, 10, -4 }, { 22218, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 74179, 10, -4 }, { 30878, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 22218, 10, -4 }, { 39538, 10, -4 }, { 30878, 10, -4 }, { 30878, 10, -4 }, { 39538, 10, -4 }, { 38968, 10, -4 }, { 48198, 10, -4 }, { 35878, 10, -4 }, { 25878, 10, -4 }, { 48198, 10, -4 }, { 56859, 10, -4 }, { 65519, 10, -4 }, { 56859, 10, -4 }, { 65519, 10, -4 }, { 74179, 10, -4 }, { 82839, 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 }, { 37418, 10, -4 }, { 33432, 10, -4 }, { 44865, 10, -4 }, { 39522, 10, -4 }, { 42829, 10, -4 }, { 56859, 10, -4 }, { 56859, 10, -4 }, { 70888, 10, -4 }, { 80379, 10, -4 }, { 79739, 10, -4 }, { 74179, 10, -4 }, { 67979, 10, -4 }, { 88209, 10, -4 }, { 85939, 10, -4 } }, y { { -59239, 10, -4 }, { -25761, 10, -4 }, { -41639, 10, -4 }, { -25761, 10, -4 }, { -25761, 10, -4 }, { 19239, 10, -4 }, { -15761, 10, -4 }, { 19239, 10, -4 }, { 49239, 10, -4 }, { 4239, 10, -4 }, { -761, 10, -4 }, { -761, 10, -4 }, { -10761, 10, -4 }, { -10761, 10, -4 }, { 14239, 10, -4 }, { -35761, 10, -4 }, { 29239, 10, -4 }, { -41639, 10, -4 }, { 34239, 10, -4 }, { -51149, 10, -4 }, { -51149, 10, -4 }, { 44239, 10, -4 }, { 29239, 10, -4 }, { 44239, 10, -4 }, { 49239, 10, -4 }, { 34239, 10, -4 }, { 59239, 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 }, { 35065, 10, -4 }, { 28163, 10, -4 }, { -39723, 10, -4 }, { -56165, 10, -4 }, { 47339, 10, -4 }, { 23039, 10, -4 }, { 55439, 10, -4 }, { 31139, 10, -4 }, { 59239, 10, -4 }, { 3887, 10, -3 }, { 65439, 10, -4 }, { 59239, 10, -4 }, { 41139, 10, -4 }, { 49609, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 16, 18, 19, 19, 20, 22, 23, 24, 24 }, aid2 { 16, 21, 18, 20, 22, 23, 21, 25, 26, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 625, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value binary '00000371E07B30006010000000000000000000000001200000003C4000 00000000000001C000001E04504000012D08C1D80432C183C0000A8C0225525070C30190210A14 4888990864A8082032E09191842008609600E8CA171480000E0800000000000000100000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[(5-bromo-2-thienyl)sulfonyl]-N-[[4-(dimethylamino)phenyl] methyl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[(5-bromo-2-thiophenyl)sulfonyl]-N-[[4-(dimethylamino)phen yl]methyl]-4-piperidinecarboxamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(5-bromothiophen-2-yl)sulfonyl-N-[[4-(dimethylamino)phenyl ]methyl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-(5-bromanylthiophen-2-yl)sulfonyl-N-[[4-(dimethylamino)phe nyl]methyl]piperidine-4-carboxamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "1-[(5-bromo-2-thienyl)sulfonyl]-N-[4-(dimethylamino)benzyl]i sonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C19H24BrN3O3S2/c1-22(2)16-5-3-14(4-6-16)13-21-19(24 )15-9-11-23(12-10-15)28(25,26)18-8-7-17(20)27-18/h3-8,15H,9-13H2,1-2H3,(H,21,2 4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "XHTAIOMPMHMCFG-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.02.08" }, value fval { 35, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 485044246, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C19H24BrN3O3S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 48644616, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CN(C)C1=CC=C(C=C1)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CN(C)C1=CC=C(C=C1)CNC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(S3)Br" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.396", software "Cactvs", source "xemistry.com", release "2012.02.08" }, value fval { 106, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 485044246, 10, -6 } } }, count { heavy-atom 28, 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 2 } }