PC-Compounds ::= { { 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, 36, 37, 13, 38, 39, 40, 41, 42, 43, 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 { { 44034, 10, -4 }, { 4307, 10, -3 }, { 67619, 10, -4 }, { 29212, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 46783, 10, -4 }, { 33264, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 92619, 10, -4 }, { 62619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 3732, 10, -3 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 43211, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 45307, 10, -4 }, { 36655, 10, -4 }, { 35627, 10, -4 }, { 26976, 10, -4 }, { 29072, 10, -4 }, { 39019, 10, -4 }, { 74519, 10, -4 }, { 87368, 10, -4 }, { 87368, 10, -4 }, { 68695, 10, -4 }, { 61793, 10, -4 }, { 76542, 10, -4 }, { 83445, 10, -4 }, { 57869, 10, -4 }, { 57869, 10, -4 }, { 79519, 10, -4 }, { 89519, 10, -4 }, { 48709, 10, -4 }, { 102988, 10, -4 }, { 100719, 10, -4 }, { 92249, 10, -4 }, { 92249, 10, -4 }, { 100719, 10, -4 }, { 102988, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 50975, 10, -4 }, { 21307, 10, -4 }, { 24931, 10, -4 } }, y { { -58755, 10, -4 }, { -4096, 10, -3 }, { 6793, 10, -4 }, { -17657, 10, -4 }, { 24114, 10, -4 }, { 50094, 10, -4 }, { 7406, 10, -4 }, { -8514, 10, -4 }, { 41434, 10, -4 }, { 32774, 10, -4 }, { 41434, 10, -4 }, { 24114, 10, -4 }, { 32774, 10, -4 }, { 50094, 10, -4 }, { 15453, 10, -4 }, { 15453, 10, -4 }, { 10453, 10, -4 }, { 23501, 10, -4 }, { 58755, 10, -4 }, { 41434, 10, -4 }, { 20453, 10, -4 }, { -2099, 10, -4 }, { 5453, 10, -4 }, { 25453, 10, -4 }, { -9542, 10, -4 }, { 10453, 10, -4 }, { 20453, 10, -4 }, { -4547, 10, -4 }, { -1932, 10, -3 }, { -24335, 10, -4 }, { -34282, 10, -4 }, { -39297, 10, -4 }, { -49075, 10, -4 }, { -50103, 10, -4 }, { 46803, 10, -4 }, { 28788, 10, -4 }, { 36759, 10, -4 }, { 4754, 10, -3 }, { 43555, 10, -4 }, { 18008, 10, -4 }, { 21993, 10, -4 }, { 36759, 10, -4 }, { 28788, 10, -4 }, { 55464, 10, -4 }, { 55464, 10, -4 }, { 29394, 10, -4 }, { 55655, 10, -4 }, { 64124, 10, -4 }, { 61855, 10, -4 }, { 38334, 10, -4 }, { 36065, 10, -4 }, { 44534, 10, -4 }, { -6978, 10, -4 }, { 821, 10, -4 }, { 31653, 10, -4 }, { 7353, 10, -4 }, { 23553, 10, -4 }, { -4547, 10, -4 }, { -10747, 10, -4 }, { -4547, 10, -4 }, { -21832, 10, -4 }, { -36785, 10, -4 }, { -5369, 10, -3 } }, 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 "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 706, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB000440000000000000000000000000162C480003C40 0000000000005801FE00001E06140000000C2EC1DE2432C5F3DC1008AD03A57256008380A0272F 3068D8B9BE6EDA0866FAE1D7B394318866D619E8C9C7BC89C09E00000200000200000000040000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl- indol-2-yl]-[4-(isopropylamino)-1-piperidyl]methanone" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-7-meth yl-2-indolyl]-[4-(propan-2-ylamino)-1-piperidinyl]methanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-m ethylindol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-7-m ethylindol-2-yl]-[4-(propan-2-ylamino)piperidin-1-yl]methanone" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, 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 "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "[1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-7-methyl- indol-2-yl]-[4-(isopropylamino)piperidino]methanone" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C26H29ClN4O2S/c1-16(2)28-19-9-11-30(12-10-19)26(3 2)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 ,13-14,16,19,28H,9-12,15H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "BBIKJABFWABRCZ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 55, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.1699750" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C26H29ClN4O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "497.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)C=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)N5CCC( CC5)NC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C2C(=CC=C1)C=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)N5CCC( CC5)NC(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 915, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "496.1699750" } }, 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 } } }