PC-Compound ::= { id { id cid 60599641 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 22, 23, 19, 27, 30, 28, 31, 8, 10, 12, 14, 19, 46, 21, 23, 9, 13, 32, 11, 33, 34, 11, 15, 16, 14, 35, 36, 37, 38, 39, 40, 41, 17, 42, 18, 43, 18, 44, 45, 20, 21, 47, 48, 22, 49, 24, 25, 26, 27, 50, 29, 51, 28, 29, 52, 53, 54, 55, 56, 57, 58 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 13, below 32, 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, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { 101547, 10, -4 }, { 79244, 10, -4 }, { 132448, 10, -4 }, { 126301, 10, -4 }, { 46783, 10, -4 }, { 62781, 10, -4 }, { 89541, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 59674, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 75673, 10, -4 }, { 85458, 10, -4 }, { 92878, 10, -4 }, { 99484, 10, -4 }, { 106188, 10, -4 }, { 115966, 10, -4 }, { 103115, 10, -4 }, { 12267, 10, -3 }, { 119597, 10, -4 }, { 109819, 10, -4 }, { 135522, 10, -4 }, { 123227, 10, -4 }, { 55436, 10, -4 }, { 44272, 10, -4 }, { 52156, 10, -4 }, { 49684, 10, -4 }, { 43751, 10, -4 }, { 62619, 10, -4 }, { 68819, 10, -4 }, { 62619, 10, -4 }, { 5988, 10, -3 }, { 65812, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 5864, 10, -3 }, { 75467, 10, -4 }, { 69534, 10, -4 }, { 92219, 10, -4 }, { 117872, 10, -4 }, { 97052, 10, -4 }, { 107913, 10, -4 }, { 129622, 10, -4 }, { 137428, 10, -4 }, { 141422, 10, -4 }, { 129127, 10, -4 }, { 121322, 10, -4 }, { 117327, 10, -4 } }, y { { 1025, 10, -4 }, { -16266, 10, -4 }, { 21458, 10, -4 }, { 40489, 10, -4 }, { -31958, 10, -4 }, { -10885, 10, -4 }, { 11872, 10, -4 }, { -40005, 10, -4 }, { -48053, 10, -4 }, { -35005, 10, -4 }, { -45005, 10, -4 }, { -22453, 10, -4 }, { -40005, 10, -4 }, { -20391, 10, -4 }, { -30005, 10, -4 }, { -50005, 10, -4 }, { -35005, 10, -4 }, { -45005, 10, -4 }, { -8823, 10, -4 }, { 682, 10, -4 }, { 2744, 10, -4 }, { -396, 10, -3 }, { 1081, 10, -3 }, { 1823, 10, -3 }, { 16134, 10, -4 }, { 27746, 10, -4 }, { 23554, 10, -4 }, { 3307, 10, -3 }, { 35166, 10, -4 }, { 11942, 10, -4 }, { 50005, 10, -4 }, { -34482, 10, -4 }, { -53722, 10, -4 }, { -51145, 10, -4 }, { -16256, 10, -4 }, { -21579, 10, -4 }, { -46205, 10, -4 }, { -40005, 10, -4 }, { -33805, 10, -4 }, { -26587, 10, -4 }, { -21264, 10, -4 }, { -23805, 10, -4 }, { -56205, 10, -4 }, { -31905, 10, -4 }, { -48105, 10, -4 }, { -6271, 10, -4 }, { 6879, 10, -4 }, { 1555, 10, -4 }, { -10125, 10, -4 }, { 10234, 10, -4 }, { 29045, 10, -4 }, { 41066, 10, -4 }, { 10036, 10, -4 }, { 6042, 10, -4 }, { 13848, 10, -4 }, { 51911, 10, -4 }, { 55905, 10, -4 }, { 481, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 7, 7, 8, 10, 10, 11, 15, 16, 17, 21, 24, 24, 25, 26, 27, 28 }, aid2 { 22, 23, 21, 23, 13, 11, 15, 16, 17, 18, 18, 22, 25, 26, 27, 29, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 594, 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 6 }, { 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 1 }, { 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 8 }, { 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 '00000371E07B3000400000000000000000000000000162C00000306000 00000000005801D000001E04100000000C2CC5DE06B2C793C81408AC032572540082F8A0612A38 0888B53EEC980D66BAE4F59B94302A64D611EAE807B0D0920E2000010000024000400002000004 8000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(2-methylindoli n-1-yl)ethyl]acetamide" }, { 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 "2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-(2-methyl-2,3-d ihydroindol-1-yl)ethyl]acetamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(2-methyl- 2,3-dihydroindol-1-yl)ethyl]acetamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(2-methyl- 2,3-dihydroindol-1-yl)ethyl]ethanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.05.21" }, value sval "2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(2-methylindoli n-1-yl)ethyl]acetamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "InChI=1S/C24H27N3O3S/c1-16-12-17-6-4-5-7-20(17)27(16)11-10-2 5-23(28)14-19-15-31-24(26-19)18-8-9-21(29-2)22(13-18)30-3/h4-9,13,15-16H,10-12 ,14H2,1-3H3,(H,25,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.05.21" }, value sval "RVSNYMVQSONKFE-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 { 41, 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 { 437177313, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "C24H27N3O3S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 43755448, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1CC2=CC=CC=C2N1CCNC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value sval "CC1CC2=CC=CC=C2N1CCNC(=O)CC3=CSC(=N3)C4=CC(=C(C=C4)OC)OC" }, { 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 { 919, 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 { 437177313, 10, -6 } } }, count { heavy-atom 31, 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 2 } }