PC-Compound ::= { id { id cid 4132989 }, 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 }, element { 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, 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, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36 }, aid2 { 4, 5, 7, 18, 15, 25, 17, 23, 12, 9, 10, 12, 13, 14, 11, 37, 38, 12, 39, 40, 15, 41, 42, 16, 43, 44, 17, 45, 46, 47, 48, 20, 21, 19, 22, 49, 24, 50, 26, 51, 27, 52, 28, 53, 24, 30, 54, 31, 55, 56, 29, 57, 29, 58, 32, 33, 59, 60, 61, 62, 63, 64, 65, 34, 66, 35, 67, 36, 68, 36, 69, 70 }, order { 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, single, double, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 18, ltop 1, lbottom 49, right 22, rtop 28, rbottom 53, parity any, type planar } }, 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 }, conformers { { x { { 54641, 10, -4 }, { 80622, 10, -4 }, { 90327, 10, -4 }, { 59641, 10, -4 }, { 49641, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 98418, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 100109, 10, -4 }, { 105109, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 104176, 10, -4 }, { 89282, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 74082, 10, -4 }, { 78067, 10, -4 }, { 57196, 10, -4 }, { 61181, 10, -4 }, { 69841, 10, -4 }, { 65856, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 76636, 10, -4 }, { 84607, 10, -4 }, { 82742, 10, -4 }, { 86728, 10, -4 }, { 40611, 10, -4 }, { 99706, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 5135, 10, -3 }, { 111275, 10, -4 }, { 91403, 10, -4 }, { 95388, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 10984, 10, -3 }, { 106698, 10, -4 }, { 98512, 10, -4 }, { 95482, 10, -4 }, { 89282, 10, -4 }, { 83082, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { 125, 10, -2 }, { 375, 10, -2 }, { -7555, 10, -4 }, { 2116, 10, -3 }, { 384, 10, -3 }, { -25, 10, -2 }, { 75, 10, -2 }, { -175, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { 225, 10, -2 }, { -75, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { 275, 10, -2 }, { -325, 10, -2 }, { -175, 10, -2 }, { 175, 10, -2 }, { -21567, 10, -4 }, { -375, 10, -2 }, { -375, 10, -2 }, { 275, 10, -2 }, { -5476, 10, -4 }, { -14136, 10, -4 }, { 425, 10, -2 }, { -475, 10, -2 }, { -475, 10, -2 }, { 325, 10, -2 }, { -525, 10, -2 }, { 366, 10, -3 }, { 525, 10, -2 }, { 425, 10, -2 }, { 275, 10, -2 }, { 475, 10, -2 }, { 325, 10, -2 }, { 425, 10, -2 }, { 6674, 10, -4 }, { 13577, 10, -4 }, { -1423, 10, -4 }, { -8326, 10, -4 }, { 28326, 10, -4 }, { 21423, 10, -4 }, { -16674, 10, -4 }, { -23577, 10, -4 }, { -2725, 10, -3 }, { -2725, 10, -3 }, { 21674, 10, -4 }, { 28577, 10, -4 }, { 144, 10, -2 }, { -27632, 10, -4 }, { -344, 10, -2 }, { -344, 10, -2 }, { 306, 10, -2 }, { -14784, 10, -4 }, { 36674, 10, -4 }, { 43577, 10, -4 }, { -506, 10, -2 }, { -506, 10, -2 }, { -587, 10, -2 }, { 1138, 10, -4 }, { 9324, 10, -4 }, { 6182, 10, -4 }, { 525, 10, -2 }, { 587, 10, -2 }, { 525, 10, -2 }, { 456, 10, -2 }, { 213, 10, -2 }, { 537, 10, -2 }, { 294, 10, -2 }, { 456, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 16, 16, 17, 18, 19, 20, 21, 23, 26, 27, 28, 28, 32, 33, 34, 35 }, aid2 { 17, 23, 20, 21, 19, 22, 24, 26, 27, 24, 29, 29, 32, 33, 34, 35, 36, 36 } } } } } }, 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 "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 769, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value ival 14 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value binary '00000371F07B3800400000000000000000000000000120000000306000 00000000000001D000001E04004000000C04E5D806B204830004428802A1521070820800242000 0888018E0CC80E663284B53B973928E6C61198A9879891020E0000000000000000000000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-benzyl-2-[3-ethoxypropyl(styrylsulfonyl)amino]-N-[(5-methy l-2-furyl)methyl]acetamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(5-methy l-2-furanyl)methyl]-N-(phenylmethyl)acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-benzyl-2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N- [(5-methylfuran-2-yl)methyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "2-[3-ethoxypropyl(2-phenylethenylsulfonyl)amino]-N-[(5-methy lfuran-2-yl)methyl]-N-(phenylmethyl)ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.0.2", software "LexiChem", source "openeye.com", release "2011.09.13" }, value sval "N-benzyl-2-[3-ethoxypropyl(styrylsulfonyl)amino]-N-[(5-methy l-2-furyl)methyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "InChI=1S/C28H34N2O5S/c1-3-34-19-10-18-30(36(32,33)20-17-25-1 1-6-4-7-12-25)23-28(31)29(21-26-13-8-5-9-14-26)22-27-16-15-24(2)35-27/h4-9,11- 17,20H,3,10,18-19,21-23H2,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.3", software "InChI", source "nist.gov", release "2011.09.13" }, value sval "NKQCPLYCJZJYOJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2011.09.13" }, value fval { 41, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 510218843, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "C28H34N2O5S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 51064496, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOCCCN(CC(=O)N(CC1=CC=CC=C1)CC2=CC=C(O2)C)S(=O)(=O)C=CC3=CC =CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.4", software "OEChem", source "openeye.com", release "2011.09.13" }, value sval "CCOCCCN(CC(=O)N(CC1=CC=CC=C1)CC2=CC=C(O2)C)S(=O)(=O)C=CC3=CC =CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.384", software "Cactvs", source "xemistry.com", release "2011.09.13" }, value fval { 884, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value fval { 510218843, 10, -6 } } }, count { heavy-atom 36, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }