PC-Compounds ::= { { id { id cid 46889698 }, 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, 70 }, 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, 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, 8, 9, 9, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 21, 22, 22, 23, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 40, 40, 41, 41, 42 }, aid2 { 35, 38, 38, 38, 39, 39, 39, 15, 51, 18, 53, 24, 14, 17, 19, 19, 25, 23, 24, 30, 15, 18, 43, 16, 44, 17, 45, 46, 47, 48, 49, 50, 20, 22, 52, 24, 26, 27, 28, 23, 29, 25, 54, 31, 32, 55, 56, 57, 58, 59, 60, 35, 36, 61, 62, 63, 33, 64, 34, 65, 37, 39, 37, 38, 40, 41, 66, 67, 42, 68, 42, 69, 70 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 14, above 11, top 15, bottom 18, below 43, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 8, top 16, bottom 14, below 44, parity counterclockwise, type tetrahedral } }, 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, 70 }, conformers { { x { { 80622, 10, -4 }, { 2, 10, 0 }, { 3366, 10, -3 }, { 2366, 10, -3 }, { 71962, 10, -4 }, { 58301, 10, -4 }, { 68301, 10, -4 }, { 43763, 10, -4 }, { 29609, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 49641, 10, -4 }, { 59641, 10, -4 }, { 62731, 10, -4 }, { 3704, 10, -3 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 45581, 10, -4 }, { 52456, 10, -4 }, { 65706, 10, -4 }, { 58993, 10, -4 }, { 65831, 10, -4 }, { 68395, 10, -4 }, { 32155, 10, -4 }, { 39951, 10, -4 }, { 46285, 10, -4 }, { 68671, 10, -4 }, { 23712, 10, -4 }, { 40611, 10, -4 }, { 55981, 10, -4 }, { 62181, 10, -4 }, { 55981, 10, -4 }, { 35981, 10, -4 }, { 29781, 10, -4 }, { 35981, 10, -4 }, { 60201, 10, -4 }, { 68671, 10, -4 }, { 66401, 10, -4 }, { 6001, 10, -3 }, { 31951, 10, -4 }, { 66592, 10, -4 }, { 45981, 10, -4 }, { 94651, 10, -4 }, { 80622, 10, -4 }, { 94651, 10, -4 } }, y { { 17259, 10, -4 }, { -57741, 10, -4 }, { -61401, 10, -4 }, { -44081, 10, -4 }, { -57741, 10, -4 }, { -61401, 10, -4 }, { -44081, 10, -4 }, { 55737, 10, -4 }, { 41738, 10, -4 }, { -7741, 10, -4 }, { 32259, 10, -4 }, { 17259, 10, -4 }, { -7741, 10, -4 }, { 38137, 10, -4 }, { 47647, 10, -4 }, { 47647, 10, -4 }, { 38137, 10, -4 }, { 35046, 10, -4 }, { 22259, 10, -4 }, { 17259, 10, -4 }, { -22741, 10, -4 }, { 7259, 10, -4 }, { 2259, 10, -4 }, { -12741, 10, -4 }, { 7259, 10, -4 }, { -32741, 10, -4 }, { -22741, 10, -4 }, { -22741, 10, -4 }, { 2259, 10, -4 }, { -12741, 10, -4 }, { -37741, 10, -4 }, { -37741, 10, -4 }, { -47741, 10, -4 }, { -47741, 10, -4 }, { 7259, 10, -4 }, { -7741, 10, -4 }, { -52741, 10, -4 }, { -52741, 10, -4 }, { -52741, 10, -4 }, { 2259, 10, -4 }, { -12741, 10, -4 }, { -7741, 10, -4 }, { 32013, 10, -4 }, { 53172, 10, -4 }, { 48936, 10, -4 }, { 53813, 10, -4 }, { 32767, 10, -4 }, { 40658, 10, -4 }, { 31229, 10, -4 }, { 29572, 10, -4 }, { 61401, 10, -4 }, { 20359, 10, -4 }, { 39822, 10, -4 }, { 4159, 10, -4 }, { -28941, 10, -4 }, { -22741, 10, -4 }, { -16541, 10, -4 }, { -16541, 10, -4 }, { -22741, 10, -4 }, { -28941, 10, -4 }, { -1811, 10, -3 }, { -15841, 10, -4 }, { -7372, 10, -4 }, { -34641, 10, -4 }, { -34641, 10, -4 }, { -10841, 10, -4 }, { -58941, 10, -4 }, { 5359, 10, -4 }, { -18941, 10, -4 }, { -10841, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 12, 12, 14, 15, 19, 20, 22, 23, 26, 26, 29, 29, 31, 32, 33, 34, 35, 36, 40, 41 }, aid2 { 19, 25, 18, 8, 20, 22, 23, 25, 31, 32, 35, 36, 33, 34, 37, 37, 40, 41, 42, 42 } } } } } }, 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 { 915, 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 11 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, 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 '00000371E07B31C00400000000000000000000000001600000003C60 8000000000000001D000001F02000800000E3EE19A363FF093081200A802377774008280293117 2009D8213876988A7072C19F919460086F8602D8C8279898C28F80000200000100000000040000 020000000000000000'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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6 -[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-3-pyridyl]-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 "2021.05.07" }, value sval "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6 -[(2R,3S)-3-hydroxy-2-(hydroxymethyl)-1-pyrrolidinyl]-3-pyridinyl]-N,2-dimethy lpropanamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chloroph enyl)-6-[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]pyri din-3-yl]-N,2-dimethylpropanamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6 -[(2R,3S)-3-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimethy lpropanamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6 -[(2R,3S)-2-(hydroxymethyl)-3-oxidanyl-pyrrolidin-1-yl]pyridin-3-yl]-N,2-dimet hyl-propanamide" }, { 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 "2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(2-chlorophenyl)-6 -[(2R,3S)-3-hydroxy-2-methylol-pyrrolidino]-3-pyridyl]-N,2-dimethyl-propionami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C29H28ClF6N3O3/c1-27(2,16-10-17(28(31,32)33)12-18 (11-16)29(34,35)36)26(42)38(3)22-14-37-25(39-9-8-24(41)23(39)15-40)13-20(22)19 -6-4-5-7-21(19)30/h4-7,10-14,23-24,40-41H,8-9,15H2,1-3H3/t23-,24+/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "HATNRBQJMSRMEP-RPWUZVMVSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 67, 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 "615.1723384" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C29H28ClF6N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "616.0" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, 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)N4CCC(C4CO)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, 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)N4CC[C@@H]([C@H]4CO)O" }, { 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 { 769, 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 "615.1723384" } }, count { heavy-atom 42, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }