PC-Compounds ::= { { id { id cid 44216236 }, 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, 67, 68, 69 }, element { cl, f, f, f, f, f, f, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 29, 30, 30, 33, 33, 33, 34, 34, 34, 35, 35, 36, 36, 37, 38, 38, 39, 39, 40, 40, 41 }, aid2 { 37, 31, 31, 31, 32, 32, 32, 16, 35, 68, 36, 69, 16, 21, 26, 27, 33, 34, 27, 29, 15, 16, 17, 18, 19, 20, 42, 43, 44, 45, 46, 47, 22, 48, 23, 49, 24, 29, 25, 32, 25, 31, 28, 30, 50, 51, 52, 53, 28, 54, 55, 37, 38, 35, 56, 57, 36, 58, 59, 60, 61, 62, 63, 39, 40, 64, 41, 65, 41, 66, 67 }, order { single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, 67, 68, 69 }, conformers { { x { { 80622, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 71962, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 68671, 10, -4 }, { 40611, 10, -4 }, { 39875, 10, -4 }, { 4386, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 61181, 10, -4 }, { 57196, 10, -4 }, { 66592, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 } }, y { { 1873, 10, -3 }, { -5627, 10, -3 }, { -5993, 10, -3 }, { -4261, 10, -3 }, { -5627, 10, -3 }, { -5993, 10, -3 }, { -4261, 10, -3 }, { -627, 10, -3 }, { 5373, 10, -3 }, { 5373, 10, -3 }, { -627, 10, -3 }, { 3373, 10, -3 }, { 1873, 10, -3 }, { -2127, 10, -3 }, { -3127, 10, -3 }, { -1127, 10, -3 }, { -2127, 10, -3 }, { -2127, 10, -3 }, { -3627, 10, -3 }, { -3627, 10, -3 }, { 373, 10, -3 }, { -4627, 10, -3 }, { -4627, 10, -3 }, { 873, 10, -3 }, { -5127, 10, -3 }, { -1127, 10, -3 }, { 2373, 10, -3 }, { 1873, 10, -3 }, { 873, 10, -3 }, { 373, 10, -3 }, { -5127, 10, -3 }, { -5127, 10, -3 }, { 3873, 10, -3 }, { 3873, 10, -3 }, { 4873, 10, -3 }, { 4873, 10, -3 }, { 873, 10, -3 }, { -627, 10, -3 }, { 373, 10, -3 }, { -1127, 10, -3 }, { -627, 10, -3 }, { -2747, 10, -3 }, { -2127, 10, -3 }, { -1507, 10, -3 }, { -1507, 10, -3 }, { -2127, 10, -3 }, { -2747, 10, -3 }, { -3317, 10, -3 }, { -3317, 10, -3 }, { -5747, 10, -3 }, { -16639, 10, -4 }, { -1437, 10, -3 }, { -5901, 10, -4 }, { 2183, 10, -3 }, { 563, 10, -3 }, { 39807, 10, -4 }, { 32904, 10, -4 }, { 32904, 10, -4 }, { 39807, 10, -4 }, { 47654, 10, -4 }, { 54556, 10, -4 }, { 54556, 10, -4 }, { 47654, 10, -4 }, { -937, 10, -3 }, { 683, 10, -3 }, { -1747, 10, -3 }, { -937, 10, -3 }, { 5993, 10, -3 }, { 5993, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 13, 13, 15, 15, 19, 20, 21, 21, 22, 23, 24, 27, 30, 30, 37, 38, 39, 40 }, aid2 { 27, 29, 19, 20, 22, 23, 24, 29, 25, 25, 28, 28, 37, 38, 39, 40, 41, 41 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 833, 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 "2021.10.14" }, value ival 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 9 }, { 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 "2021.10.14" }, value binary '00000371E07B31C00400000000000000000000000000000000003C60 8000000000000001D000001F02000800000E0AE19A363FF093081200A802377774008280293117 2009D8213876988A7072C19F91942008688602D8C8271888C08F80000200000100000000040000 020000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyrid yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyrid inyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)p yridin-3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin- 3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)pyridin- 3-yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "N-[6-[bis(2-hydroxyethyl)amino]-4-(2-chlorophenyl)-3-pyrid yl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethyl-propionamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H28ClF6N3O3/c1-26(2,17-12-18(27(30,31)32)14-19 (13-17)28(33,34)35)25(41)37(3)23-16-36-24(38(8-10-39)9-11-40)15-21(23)20-6-4-5 -7-22(20)29/h4-7,12-16,39-40H,8-11H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "YWZQUYZSHQQYRQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 58, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "603.1723384" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H28ClF6N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "604.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C 2C3=CC=CC=C3Cl)N(CCO)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)C(=O)N(C)C2=CN=C(C=C 2C3=CC=CC=C3Cl)N(CCO)CCO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 769, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "603.1723384" } }, count { heavy-atom 41, 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 } } }