PC-Compound ::= { id { id cid 3453677 }, 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 }, element { s, o, o, n, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 30, 30, 30 }, aid2 { 14, 18, 15, 29, 30, 7, 10, 11, 9, 14, 15, 14, 17, 8, 31, 32, 9, 33, 34, 35, 36, 13, 37, 38, 12, 39, 40, 41, 42, 43, 44, 45, 46, 16, 20, 21, 18, 19, 47, 22, 23, 24, 48, 25, 49, 27, 50, 28, 51, 26, 52, 26, 53, 54, 29, 55, 29, 56, 57, 58, 59 }, order { single, single, double, single, single, 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, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2366, 10, -3 }, { 25526, 10, -4 }, { 2866, 10, -3 }, { 67563, 10, -4 }, { 39538, 10, -4 }, { 3675, 10, -3 }, { 63496, 10, -4 }, { 53551, 10, -4 }, { 49483, 10, -4 }, { 77508, 10, -4 }, { 61685, 10, -4 }, { 65753, 10, -4 }, { 81576, 10, -4 }, { 3366, 10, -3 }, { 35471, 10, -4 }, { 41349, 10, -4 }, { 2866, 10, -3 }, { 2057, 10, -3 }, { 2866, 10, -3 }, { 51294, 10, -4 }, { 37281, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 57172, 10, -4 }, { 43159, 10, -4 }, { 53104, 10, -4 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 69512, 10, -4 }, { 63063, 10, -4 }, { 47535, 10, -4 }, { 53983, 10, -4 }, { 55499, 10, -4 }, { 49051, 10, -4 }, { 83524, 10, -4 }, { 77076, 10, -4 }, { 57378, 10, -4 }, { 56545, 10, -4 }, { 60089, 10, -4 }, { 68275, 10, -4 }, { 71417, 10, -4 }, { 75912, 10, -4 }, { 84098, 10, -4 }, { 8724, 10, -3 }, { 14674, 10, -4 }, { 53816, 10, -4 }, { 31115, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 63338, 10, -4 }, { 40637, 10, -4 }, { 56749, 10, -4 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 8924, 10, -4 }, { 27194, 10, -4 }, { -46465, 10, -4 }, { -3348, 10, -4 }, { 17014, 10, -4 }, { -587, 10, -4 }, { 5788, 10, -4 }, { 6833, 10, -4 }, { 15968, 10, -4 }, { -4393, 10, -4 }, { -11438, 10, -4 }, { -20573, 10, -4 }, { -13529, 10, -4 }, { 8924, 10, -4 }, { 26149, 10, -4 }, { 34239, 10, -4 }, { -6465, 10, -4 }, { -587, 10, -4 }, { -16465, 10, -4 }, { 33194, 10, -4 }, { 43375, 10, -4 }, { -21465, 10, -4 }, { -21465, 10, -4 }, { 41284, 10, -4 }, { 51465, 10, -4 }, { 5042, 10, -3 }, { -31465, 10, -4 }, { -31465, 10, -4 }, { -36465, 10, -4 }, { -51465, 10, -4 }, { 7288, 10, -4 }, { 11972, 10, -4 }, { 5333, 10, -4 }, { 648, 10, -4 }, { 17468, 10, -4 }, { 22153, 10, -4 }, { -2893, 10, -4 }, { 1792, 10, -4 }, { -6978, 10, -4 }, { -14905, 10, -4 }, { -23095, 10, -4 }, { -26237, 10, -4 }, { -18052, 10, -4 }, { -1605, 10, -3 }, { -19192, 10, -4 }, { -11007, 10, -4 }, { -2503, 10, -4 }, { 2753, 10, -3 }, { 44023, 10, -4 }, { -18365, 10, -4 }, { -18365, 10, -4 }, { 40636, 10, -4 }, { 57129, 10, -4 }, { 55436, 10, -4 }, { -34565, 10, -4 }, { -34565, 10, -4 }, { -46096, 10, -4 }, { -54565, 10, -4 }, { -56834, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 6, 6, 16, 16, 17, 19, 19, 20, 21, 22, 23, 24, 25, 27, 28 }, aid2 { 14, 18, 14, 17, 20, 21, 18, 22, 23, 24, 25, 27, 28, 26, 26, 29, 29 } } } } } }, 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 "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 503, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value ival 10 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value binary '00000371E07B3000400000000000000000000000000160000000306000 00000000000001D000001E04000000000C0CC5DE06B39793081408AC032572740082F8A9652A38 0988353E2CD88C26B2A4FD1B8431286CC71388A9A798D8838E2000000000000000400000000000 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)thiazol-2-y l]benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-2-thiazoly l]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazo l-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)-1,3-thiazo l-2-yl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "N-[3-(diethylamino)propyl]-N-[4-(4-methoxyphenyl)thiazol-2-y l]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C24H29N3O2S/c1-4-26(5-2)16-9-17-27(23(28)20-10-7-6- 8-11-20)24-25-22(18-30-24)19-12-14-21(29-3)15-13-19/h6-8,10-15,18H,4-5,9,16-17 H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "FTBVYZCXYQPGFC-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.05.21" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 423198048, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C24H29N3O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 42357096, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCN(CC)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)OC)C(=O)C3=CC=CC=C3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CCN(CC)CCCN(C1=NC(=CS1)C2=CC=C(C=C2)OC)C(=O)C3=CC=CC=C3" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.402", software "Cactvs", source "xemistry.com", release "2012.05.21" }, value fval { 739, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 423198048, 10, -6 } } }, count { heavy-atom 30, 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 } }