PC-Compound ::= { id { id cid 22394358 }, 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 }, element { cl, s, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 30, 31, 32, 32, 33, 33 }, aid2 { 34, 31, 34, 15, 8, 30, 12, 13, 15, 9, 14, 44, 16, 17, 22, 25, 10, 11, 35, 12, 38, 39, 13, 36, 37, 42, 43, 40, 41, 19, 20, 45, 16, 18, 21, 23, 21, 46, 47, 48, 49, 50, 51, 52, 24, 25, 53, 54, 26, 28, 27, 55, 29, 27, 56, 57, 58, 59, 60, 30, 61, 31, 32, 33, 62, 34, 63 }, order { single, single, single, double, single, single, 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, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 2, 10, 0 }, { 37794, 10, -4 }, { 93421, 10, -4 }, { 62458, 10, -4 }, { 93421, 10, -4 }, { 108421, 10, -4 }, { 72585, 10, -4 }, { 7111, 10, -3 }, { 103421, 10, -4 }, { 93421, 10, -4 }, { 108421, 10, -4 }, { 88421, 10, -4 }, { 103421, 10, -4 }, { 118421, 10, -4 }, { 88421, 10, -4 }, { 78421, 10, -4 }, { 63123, 10, -4 }, { 72585, 10, -4 }, { 123421, 10, -4 }, { 123421, 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 }, { 31238, 10, -4 }, { 29142, 10, -4 }, { 109621, 10, -4 }, { 113171, 10, -4 }, { 113171, 10, -4 }, { 87595, 10, -4 }, { 94498, 10, -4 }, { 109248, 10, -4 }, { 102345, 10, -4 }, { 83672, 10, -4 }, { 83672, 10, -4 }, { 105321, 10, -4 }, { 115321, 10, -4 }, { 74511, 10, -4 }, { 118052, 10, -4 }, { 126521, 10, -4 }, { 128791, 10, -4 }, { 128791, 10, -4 }, { 126521, 10, -4 }, { 118052, 10, -4 }, { 81161, 10, -4 }, { 79518, 10, -4 }, { 54463, 10, -4 }, { 40433, 10, -4 }, { 40433, 10, -4 }, { 60663, 10, -4 }, { 54463, 10, -4 }, { 48263, 10, -4 }, { 55957, 10, -4 }, { 44295, 10, -4 }, { 27098, 10, -4 } }, y { { 28967, 10, -4 }, { 28004, 10, -4 }, { 8137, 10, -4 }, { 39265, 10, -4 }, { -9184, 10, -4 }, { -35165, 10, -4 }, { 7524, 10, -4 }, { 3425, 10, -3 }, { -26504, 10, -4 }, { -26504, 10, -4 }, { -17844, 10, -4 }, { -17844, 10, -4 }, { -9184, 10, -4 }, { -35165, 10, -4 }, { -524, 10, -4 }, { -524, 10, -4 }, { 4476, 10, -4 }, { -8571, 10, -4 }, { -43825, 10, -4 }, { -26504, 10, -4 }, { -5524, 10, -4 }, { 17029, 10, -4 }, { 9476, 10, -4 }, { -10524, 10, -4 }, { 24472, 10, -4 }, { 4476, 10, -4 }, { -5524, 10, -4 }, { 19476, 10, -4 }, { 23444, 10, -4 }, { 32586, 10, -4 }, { 34682, 10, -4 }, { 43825, 10, -4 }, { 42797, 10, -4 }, { 33019, 10, -4 }, { -26504, 10, -4 }, { -21829, 10, -4 }, { -13859, 10, -4 }, { -28625, 10, -4 }, { -3261, 10, -3 }, { -7063, 10, -4 }, { -3078, 10, -4 }, { -13859, 10, -4 }, { -21829, 10, -4 }, { -40534, 10, -4 }, { -40534, 10, -4 }, { -14464, 10, -4 }, { -46925, 10, -4 }, { -49194, 10, -4 }, { -40725, 10, -4 }, { -29604, 10, -4 }, { -21135, 10, -4 }, { -23404, 10, -4 }, { 14109, 10, -4 }, { 21908, 10, -4 }, { -16724, 10, -4 }, { 7576, 10, -4 }, { -8624, 10, -4 }, { 19476, 10, -4 }, { 25676, 10, -4 }, { 19476, 10, -4 }, { 1808, 10, -3 }, { 49189, 10, -4 }, { 47412, 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, 7, 7, 8, 16, 17, 17, 18, 21, 23, 24, 25, 26, 29, 31, 32, 33 }, aid2 { 31, 34, 8, 30, 16, 17, 25, 18, 21, 23, 21, 24, 26, 27, 29, 27, 30, 32, 33, 34 } } } } } }, 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 { 706, 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 5 }, { 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 6 }, { 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 '00000371E07BB000440000000000000000000000000162C480003C4000 00000000005801FE00001E06140000000C2EC1DE2432C5F3DC1008AD03A57256008380A0272F30 68D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89C09E0000020000020000000004000004 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 "[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl-in dol-2-yl]-[4-(isopropylamino)-1-piperidyl]methanone" }, { 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]-7-methyl -2-indolyl]-[4-(propan-2-ylamino)-1-piperidinyl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-met hylindol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.1.0", software "LexiChem", source "openeye.com", release "2012.02.08" }, value sval "[1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7- methyl-indol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone" }, { 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]-7-methyl-in dol-2-yl]-[4-(isopropylamino)piperidino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "InChI=1S/C26H29ClN4O2S/c1-16(2)28-19-9-11-30(12-10-19)26(32) 21-13-18-6-4-5-17(3)25(18)31(21)15-20-14-22(33-29-20)23-7-8-24(27)34-23/h4-8,1 3-14,16,19,28H,9-12,15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "nist.gov", release "2012.02.08" }, value sval "BBIKJABFWABRCZ-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 { 55, 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 { 496169975, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "C26H29ClN4O2S" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 49705206, 10, -5 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=CC2=C1N(C(=C2)C(=O)N3CCC(CC3)NC(C)C)CC4=NOC(=C4)C5=CC =C(S5)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value sval "CC1=CC=CC2=C1N(C(=C2)C(=O)N3CCC(CC3)NC(C)C)CC4=NOC(=C4)C5=CC =C(S5)Cl" }, { 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 { 915, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value fval { 496169975, 10, -6 } } }, count { heavy-atom 34, 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 } }