PC-Compound ::= { id { id cid 4509157 }, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { 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, 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, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 32, 33, 34, 35, 35, 37, 37, 38, 39, 39, 39, 40, 40, 40 }, aid2 { 3, 4, 8, 16, 18, 34, 13, 33, 39, 36, 40, 10, 11, 12, 13, 14, 13, 41, 42, 17, 43, 44, 15, 45, 46, 18, 47, 48, 19, 49, 50, 20, 21, 23, 51, 52, 24, 27, 28, 22, 53, 26, 54, 25, 30, 55, 56, 57, 29, 32, 26, 31, 58, 33, 59, 35, 60, 34, 61, 37, 62, 38, 63, 64, 65, 66, 36, 67, 36, 68, 38, 69, 70, 71, 72, 73, 74, 75, 76 }, order { 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, single, double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, 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, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 87788, 10, -4 }, { 26691, 10, -4 }, { 82788, 10, -4 }, { 92788, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 61808, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 70468, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 44487, 10, -4 }, { 61808, 10, -4 }, { 96448, 10, -4 }, { 70468, 10, -4 }, { 35827, 10, -4 }, { 61808, 10, -4 }, { 105109, 10, -4 }, { 96448, 10, -4 }, { 113769, 10, -4 }, { 70468, 10, -4 }, { 34782, 10, -4 }, { 113769, 10, -4 }, { 105109, 10, -4 }, { 70468, 10, -4 }, { 53147, 10, -4 }, { 25, 10, -1 }, { 122708, 10, -4 }, { 122708, 10, -4 }, { 42213, 10, -4 }, { 70468, 10, -4 }, { 2, 10, 0 }, { 53147, 10, -4 }, { 61808, 10, -4 }, { 131769, 10, -4 }, { 131769, 10, -4 }, { 79128, 10, -4 }, { 53147, 10, -4 }, { 74453, 10, -4 }, { 66482, 10, -4 }, { 81249, 10, -4 }, { 85234, 10, -4 }, { 51027, 10, -4 }, { 47042, 10, -4 }, { 40502, 10, -4 }, { 48472, 10, -4 }, { 63928, 10, -4 }, { 67913, 10, -4 }, { 68347, 10, -4 }, { 64362, 10, -4 }, { 105109, 10, -4 }, { 91079, 10, -4 }, { 64268, 10, -4 }, { 70468, 10, -4 }, { 76668, 10, -4 }, { 105109, 10, -4 }, { 75837, 10, -4 }, { 47778, 10, -4 }, { 22478, 10, -4 }, { 122637, 10, -4 }, { 122637, 10, -4 }, { 46362, 10, -4 }, { 4682, 10, -3 }, { 38064, 10, -4 }, { 13834, 10, -4 }, { 47778, 10, -4 }, { 137127, 10, -4 }, { 137127, 10, -4 }, { 85328, 10, -4 }, { 79128, 10, -4 }, { 72928, 10, -4 }, { 56247, 10, -4 }, { 47778, 10, -4 }, { 50047, 10, -4 } }, y { { -15, 10, -1 }, { -19067, 10, -4 }, { -634, 10, -3 }, { -2366, 10, -3 }, { -3, 10, 0 }, { 3, 10, 0 }, { 4, 10, 0 }, { -2, 10, 0 }, { -15, 10, -1 }, { -15, 10, -1 }, { -3, 10, 0 }, { -5, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { 0, 10, 0 }, { -1, 10, 0 }, { -35, 10, -1 }, { -15, 10, -1 }, { 1, 10, 0 }, { -15, 10, -1 }, { 0, 10, 0 }, { -1, 10, 0 }, { -45, 10, -1 }, { -5055, 10, -4 }, { 0, 10, 0 }, { 5, 10, -1 }, { 15, 10, -1 }, { 15, 10, -1 }, { -2976, 10, -4 }, { -15347, 10, -4 }, { 5347, 10, -4 }, { 1637, 10, -4 }, { 25, 10, -1 }, { -11636, 10, -4 }, { 25, 10, -1 }, { 3, 10, 0 }, { -10208, 10, -4 }, { 208, 10, -4 }, { 4, 10, 0 }, { 45, 10, -1 }, { -1025, 10, -3 }, { -1025, 10, -3 }, { -35826, 10, -4 }, { -28923, 10, -4 }, { 826, 10, -4 }, { -6077, 10, -4 }, { -2475, 10, -3 }, { -2475, 10, -3 }, { -5826, 10, -4 }, { 1077, 10, -4 }, { -29174, 10, -4 }, { -36077, 10, -4 }, { -212, 10, -2 }, { 31, 10, -2 }, { -45, 10, -1 }, { -512, 10, -2 }, { -45, 10, -1 }, { 112, 10, -2 }, { 119, 10, -2 }, { 119, 10, -2 }, { 2688, 10, -4 }, { -21546, 10, -4 }, { 11546, 10, -4 }, { -2971, 10, -4 }, { 5785, 10, -4 }, { 6244, 10, -4 }, { -12284, 10, -4 }, { 281, 10, -2 }, { -13329, 10, -4 }, { 3329, 10, -4 }, { 4, 10, 0 }, { 462, 10, -2 }, { 4, 10, 0 }, { 50369, 10, -4 }, { 481, 10, -2 }, { 39631, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 16, 16, 18, 19, 19, 20, 21, 22, 22, 24, 25, 25, 27, 28, 29, 30, 31, 33, 35, 37 }, aid2 { 18, 34, 20, 21, 24, 27, 28, 22, 26, 25, 30, 29, 26, 31, 33, 35, 34, 37, 38, 36, 36, 38 } } } } } }, 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 { 897, 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 7 }, { 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 0 }, { 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 13 }, { 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 '00000371F07B38006000000000000000000000000001200000003060C0 000000000000C1D400001E04004000000C04C5D806B207C300040A8C0221521070C30890202810 4888188E8C880D6622A4B13B94302A64C611AAA80790D0B20EB000018000104000600003000020 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methyl-2-thienyl)meth yl]-2-[2-naphthylsulfonyl(propyl)amino]acetamide" }, { 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 "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methyl-2-thiophenyl)m ethyl]-2-[2-naphthalenylsulfonyl(propyl)amino]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)m ethyl]-2-[naphthalen-2-ylsulfonyl(propyl)amino]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(3-methylthiophen-2-yl)m ethyl]-2-[naphthalen-2-ylsulfonyl(propyl)amino]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "N-homoveratryl-N-[(3-methyl-2-thienyl)methyl]-2-[2-naphthyls ulfonyl(propyl)amino]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C31H36N2O5S2/c1-5-16-33(40(35,36)27-12-11-25-8-6-7- 9-26(25)20-27)22-31(34)32(21-30-23(2)15-18-39-30)17-14-24-10-13-28(37-3)29(19- 24)38-4/h6-13,15,18-20H,5,14,16-17,21-22H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "SBHOCJQYJGHVMX-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 { 62, 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 { 580206564, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C31H36N2O5S2" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 58075794, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCN(CC(=O)N(CCC1=CC(=C(C=C1)OC)OC)CC2=C(C=CS2)C)S(=O)(=O)C3 =CC4=CC=CC=C4C=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CCCN(CC(=O)N(CCC1=CC(=C(C=C1)OC)OC)CC2=C(C=CS2)C)S(=O)(=O)C3 =CC4=CC=CC=C4C=C3" }, { 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 { 113, 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 { 580206564, 10, -6 } } }, count { heavy-atom 40, 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 } }