PC-Compound ::= { id { id cid 20801202 }, 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 }, element { cl, s, o, o, o, o, n, 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, 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, 2, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 31, 31, 32, 33, 34, 34, 35, 35, 35, 36, 36 }, aid2 { 37, 33, 37, 19, 10, 32, 30, 35, 30, 14, 15, 16, 11, 19, 48, 20, 21, 24, 27, 12, 13, 38, 15, 41, 42, 14, 39, 40, 43, 44, 45, 46, 17, 18, 47, 49, 50, 51, 52, 53, 54, 20, 22, 23, 26, 23, 55, 25, 27, 56, 57, 28, 30, 29, 58, 31, 29, 59, 60, 32, 61, 33, 34, 36, 62, 63, 64, 65, 37, 66 }, order { single, single, single, double, single, single, single, single, double, single, 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, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 37794, 10, -4 }, { 93421, 10, -4 }, { 62458, 10, -4 }, { 45803, 10, -4 }, { 63123, 10, -4 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 72585, 10, -4 }, { 7111, 10, -3 }, { 88421, 10, -4 }, { 93421, 10, -4 }, { 78421, 10, -4 }, { 73421, 10, -4 }, { 88421, 10, -4 }, { 73421, 10, -4 }, { 78421, 10, -4 }, { 63421, 10, -4 }, { 88421, 10, -4 }, { 78421, 10, -4 }, { 63123, 10, -4 }, { 72585, 10, -4 }, { 63123, 10, -4 }, { 75692, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 69014, 10, -4 }, { 45803, 10, -4 }, { 45803, 10, -4 }, { 54463, 10, -4 }, { 59066, 10, -4 }, { 55015, 10, -4 }, { 45237, 10, -4 }, { 41186, 10, -4 }, { 45803, 10, -4 }, { 31238, 10, -4 }, { 29142, 10, -4 }, { 85321, 10, -4 }, { 72595, 10, -4 }, { 79498, 10, -4 }, { 98171, 10, -4 }, { 98171, 10, -4 }, { 68672, 10, -4 }, { 68672, 10, -4 }, { 94248, 10, -4 }, { 87345, 10, -4 }, { 79621, 10, -4 }, { 99621, 10, -4 }, { 83791, 10, -4 }, { 81521, 10, -4 }, { 73052, 10, -4 }, { 63421, 10, -4 }, { 57221, 10, -4 }, { 63421, 10, -4 }, { 74511, 10, -4 }, { 79518, 10, -4 }, { 81161, 10, -4 }, { 54463, 10, -4 }, { 40433, 10, -4 }, { 40433, 10, -4 }, { 55957, 10, -4 }, { 44295, 10, -4 }, { 52003, 10, -4 }, { 45803, 10, -4 }, { 39603, 10, -4 }, { 27098, 10, -4 } }, y { { -33298, 10, -4 }, { -32334, 10, -4 }, { -12467, 10, -4 }, { -43595, 10, -4 }, { 21194, 10, -4 }, { 21194, 10, -4 }, { 30834, 10, -4 }, { 4854, 10, -4 }, { -11854, 10, -4 }, { -3858, 10, -3 }, { 13514, 10, -4 }, { 22174, 10, -4 }, { 13514, 10, -4 }, { 22174, 10, -4 }, { 30834, 10, -4 }, { 39495, 10, -4 }, { 48155, 10, -4 }, { 39495, 10, -4 }, { -3807, 10, -4 }, { -3807, 10, -4 }, { -8807, 10, -4 }, { 4241, 10, -4 }, { 1193, 10, -4 }, { -21359, 10, -4 }, { 6193, 10, -4 }, { -13806, 10, -4 }, { -28802, 10, -4 }, { 1193, 10, -4 }, { -8807, 10, -4 }, { 16194, 10, -4 }, { -27774, 10, -4 }, { -36916, 10, -4 }, { -39012, 10, -4 }, { -48155, 10, -4 }, { 31194, 10, -4 }, { -47127, 10, -4 }, { -37349, 10, -4 }, { 8145, 10, -4 }, { 11394, 10, -4 }, { 7408, 10, -4 }, { 18189, 10, -4 }, { 2616, 10, -3 }, { 2616, 10, -3 }, { 18189, 10, -4 }, { 32955, 10, -4 }, { 3694, 10, -3 }, { 39495, 10, -4 }, { 4854, 10, -4 }, { 45055, 10, -4 }, { 53524, 10, -4 }, { 51255, 10, -4 }, { 45695, 10, -4 }, { 39495, 10, -4 }, { 33295, 10, -4 }, { 10134, 10, -4 }, { -26238, 10, -4 }, { -18439, 10, -4 }, { -20006, 10, -4 }, { 4293, 10, -4 }, { -11906, 10, -4 }, { -2241, 10, -3 }, { -53519, 10, -4 }, { 31194, 10, -4 }, { 37394, 10, -4 }, { 31194, 10, -4 }, { -51742, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 4, 4, 9, 9, 10, 20, 21, 21, 22, 23, 25, 26, 27, 28, 31, 33, 34, 36 }, aid2 { 33, 37, 10, 32, 20, 21, 27, 22, 23, 26, 23, 25, 28, 29, 31, 29, 32, 34, 36, 37 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.07.16" }, 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 { 813, 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 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 8 }, { 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 '00000371E07BB800440000000000000000000000000162C480003C4000 00000000005801FE00001E06140000000C2EC1DE2632CDF3DC1408AD03A5F25E008380A0272F30 68D8B9BE6EDA0866FAE1F7BB94318866D619E8E9C7BCD9A39E8000004000120000000000800024 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 "methyl 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c arbamoyl]indole-4-carboxylate" }, { 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-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-[( 1-propan-2-yl-4-piperidinyl)amino]methyl]-4-indolecarboxylic acid methyl ester" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi din-4-yl)carbamoyl]indole-4-carboxylate" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "methyl 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip eridin-4-yl)carbamoyl]indole-4-carboxylate" }, { 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-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopro pyl-4-piperidyl)carbamoyl]indole-4-carboxylic acid methyl ester" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C27H29ClN4O4S/c1-16(2)31-11-9-17(10-12-31)29-26(33) 22-14-20-19(27(34)35-3)5-4-6-21(20)32(22)15-18-13-23(36-30-18)24-7-8-25(28)37- 24/h4-8,13-14,16-17H,9-12,15H2,1-3H3,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "XXEVPROBSOHXIT-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 { 53, 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 { 540159804, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C27H29ClN4O4S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 54106156, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(C=CC=C3N2CC4=NOC(=C4)C5=CC=C(S 5)Cl)C(=O)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC(C)N1CCC(CC1)NC(=O)C2=CC3=C(C=CC=C3N2CC4=NOC(=C4)C5=CC=C(S 5)Cl)C(=O)OC" }, { 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 { 118, 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 { 540159804, 10, -6 } } }, count { heavy-atom 37, 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 } }