PC-Compounds ::= { { id { id cid 67563405 }, 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 { s, o, o, n, 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, 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, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 32, 33, 34, 34, 35, 35, 36, 37, 37, 37 }, aid2 { 33, 35, 15, 8, 32, 12, 13, 14, 9, 15, 47, 16, 17, 20, 27, 28, 25, 10, 11, 38, 12, 39, 40, 13, 41, 42, 43, 44, 45, 46, 21, 22, 16, 19, 18, 23, 19, 24, 48, 25, 49, 50, 27, 51, 28, 52, 26, 30, 29, 53, 31, 29, 54, 55, 56, 57, 58, 59, 60, 32, 61, 33, 34, 36, 62, 36, 37, 63, 64, 65, 66 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, 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, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 37794, 10, -4 }, { 93421, 10, -4 }, { 62458, 10, -4 }, { 78421, 10, -4 }, { 93421, 10, -4 }, { 72585, 10, -4 }, { 63421, 10, -4 }, { 7111, 10, -3 }, { 88421, 10, -4 }, { 93421, 10, -4 }, { 78421, 10, -4 }, { 88421, 10, -4 }, { 73421, 10, -4 }, { 73421, 10, -4 }, { 88421, 10, -4 }, { 78421, 10, -4 }, { 63123, 10, -4 }, { 63123, 10, -4 }, { 72585, 10, -4 }, { 75692, 10, -4 }, { 78421, 10, -4 }, { 63421, 10, -4 }, { 54463, 10, -4 }, { 54463, 10, -4 }, { 69014, 10, -4 }, { 45803, 10, -4 }, { 73421, 10, -4 }, { 58421, 10, -4 }, { 45803, 10, -4 }, { 54463, 10, -4 }, { 59066, 10, -4 }, { 55015, 10, -4 }, { 45237, 10, -4 }, { 41186, 10, -4 }, { 29142, 10, -4 }, { 31238, 10, -4 }, { 2, 10, 0 }, { 85321, 10, -4 }, { 98171, 10, -4 }, { 98171, 10, -4 }, { 72595, 10, -4 }, { 79498, 10, -4 }, { 94248, 10, -4 }, { 87345, 10, -4 }, { 68672, 10, -4 }, { 68672, 10, -4 }, { 99621, 10, -4 }, { 74511, 10, -4 }, { 79518, 10, -4 }, { 81161, 10, -4 }, { 84621, 10, -4 }, { 60321, 10, -4 }, { 54463, 10, -4 }, { 40433, 10, -4 }, { 76521, 10, -4 }, { 52221, 10, -4 }, { 40433, 10, -4 }, { 48263, 10, -4 }, { 54463, 10, -4 }, { 60663, 10, -4 }, { 55957, 10, -4 }, { 44295, 10, -4 }, { 27098, 10, -4 }, { 22512, 10, -4 }, { 14332, 10, -4 }, { 17488, 10, -4 } }, y { { -36664, 10, -4 }, { -16797, 10, -4 }, { -47925, 10, -4 }, { 26504, 10, -4 }, { 524, 10, -4 }, { -16184, 10, -4 }, { 52485, 10, -4 }, { -4291, 10, -3 }, { 9184, 10, -4 }, { 17844, 10, -4 }, { 9184, 10, -4 }, { 26504, 10, -4 }, { 17844, 10, -4 }, { 35165, 10, -4 }, { -8137, 10, -4 }, { -8137, 10, -4 }, { -13137, 10, -4 }, { -3137, 10, -4 }, { -89, 10, -4 }, { -25689, 10, -4 }, { 43825, 10, -4 }, { 35165, 10, -4 }, { -18137, 10, -4 }, { 1863, 10, -4 }, { -33132, 10, -4 }, { -13137, 10, -4 }, { 52485, 10, -4 }, { 43825, 10, -4 }, { -3137, 10, -4 }, { -28137, 10, -4 }, { -32104, 10, -4 }, { -41247, 10, -4 }, { -43343, 10, -4 }, { -52485, 10, -4 }, { -41679, 10, -4 }, { -51457, 10, -4 }, { -37628, 10, -4 }, { 3814, 10, -4 }, { 13859, 10, -4 }, { 21829, 10, -4 }, { 7063, 10, -4 }, { 3078, 10, -4 }, { 28625, 10, -4 }, { 3261, 10, -3 }, { 21829, 10, -4 }, { 13859, 10, -4 }, { 524, 10, -4 }, { 5804, 10, -4 }, { -30568, 10, -4 }, { -22769, 10, -4 }, { 43825, 10, -4 }, { 29795, 10, -4 }, { 8063, 10, -4 }, { -16237, 10, -4 }, { 57854, 10, -4 }, { 43825, 10, -4 }, { -37, 10, -4 }, { -28137, 10, -4 }, { -34337, 10, -4 }, { -28137, 10, -4 }, { -2674, 10, -3 }, { -57849, 10, -4 }, { -56072, 10, -4 }, { -31959, 10, -4 }, { -35116, 10, -4 }, { -43296, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 3, 3, 6, 6, 7, 7, 8, 14, 14, 16, 17, 17, 18, 18, 21, 22, 23, 24, 25, 26, 31, 33, 34, 35 }, aid2 { 33, 35, 8, 32, 16, 17, 27, 28, 25, 21, 22, 19, 18, 23, 19, 24, 27, 28, 26, 29, 31, 29, 32, 34, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 773, 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 6 }, { 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 '00000371E07BB000400000000000000000000000000162C480003C58 8000000000005801FE00001E04140000000C2CC1DE043EC5F3DC1008AD03B57756008380A0372A 3068D8B9BE6CDA0866FAE0D5F394358866D619E8C9C7BCC9C09E00000200000200000000040000 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 "7-methyl-1-[[5-(5-methyl-2-thienyl)isoxazol-3-yl]methyl]-N -[1-(4-pyridyl)-4-piperidyl]indole-2-carboxamide" }, { 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 "7-methyl-1-[[5-(5-methyl-2-thiophenyl)-3-isoxazolyl]methyl ]-N-(1-pyridin-4-yl-4-piperidinyl)-2-indolecarboxamide" }, { 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 "7-methyl-1-[[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]met hyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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 "7-methyl-1-[[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]met hyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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 "7-methyl-1-[[5-(5-methylthiophen-2-yl)-1,2-oxazol-3-yl]met hyl]-N-(1-pyridin-4-ylpiperidin-4-yl)indole-2-carboxamide" }, { 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 "7-methyl-1-[[5-(5-methyl-2-thienyl)isoxazol-3-yl]methyl]-N -[1-(4-pyridyl)-4-piperidyl]indole-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H29N5O2S/c1-19-4-3-5-21-16-25(29(35)31-22-10-1 4-33(15-11-22)24-8-12-30-13-9-24)34(28(19)21)18-23-17-26(36-32-23)27-7-6-20(2) 37-27/h3-9,12-13,16-17,22H,10-11,14-15,18H2,1-2H3,(H,31,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "UBEXQGBAUPVXEP-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 { 51, 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 "511.20419636" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H29N5O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "511.6" }, { 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)C)C(=O)NC5CCN( CC5)C6=CC=NC=C6" }, { 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)C)C(=O)NC5CCN( CC5)C6=CC=NC=C6" }, { 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 { 104, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "511.20419636" } }, 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 -1 } } }