PC-Compounds ::= { { id { id cid 72676410 }, 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 }, element { f, o, o, 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, 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, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 34, 34, 34 }, aid2 { 33, 12, 14, 17, 49, 19, 32, 34, 11, 19, 46, 9, 18, 20, 19, 22, 51, 10, 21, 13, 14, 35, 15, 16, 36, 15, 37, 38, 17, 39, 40, 41, 18, 42, 43, 44, 45, 47, 48, 21, 50, 23, 24, 25, 26, 27, 28, 52, 29, 53, 30, 54, 31, 55, 33, 56, 33, 57, 32, 58, 32, 59, 60, 61, 62 }, order { single, single, 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, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 6, top 13, bottom 14, below 35, parity any, type tetrahedral }, tetrahedral { center 12, above 2, top 15, bottom 16, below 36, parity any, type tetrahedral }, tetrahedral { center 14, above 2, top 11, bottom 17, below 39, parity any, 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 }, conformers { { x { { 2, 10, 0 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 2613, 10, -3 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 62731, 10, -4 }, { 59641, 10, -4 }, { 63301, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 46551, 10, -4 }, { 49641, 10, -4 }, { 45981, 10, -4 }, { 43763, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 4783, 10, -3 }, { 33818, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 41953, 10, -4 }, { 2794, 10, -3 }, { 32008, 10, -4 }, { 2866, 10, -3 }, { 30197, 10, -4 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 77331, 10, -4 }, { 48535, 10, -4 }, { 5252, 10, -3 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 84607, 10, -4 }, { 76636, 10, -4 }, { 68671, 10, -4 }, { 5252, 10, -3 }, { 48535, 10, -4 }, { 94651, 10, -4 }, { 40654, 10, -4 }, { 6001, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 53997, 10, -4 }, { 31296, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 44474, 10, -4 }, { 21774, 10, -4 }, { 24533, 10, -4 }, { 32719, 10, -4 }, { 35861, 10, -4 } }, y { { 73442, 10, -4 }, { 13442, 10, -4 }, { 23442, 10, -4 }, { 38442, 10, -4 }, { -64307, 10, -4 }, { 38442, 10, -4 }, { -16558, 10, -4 }, { 53442, 10, -4 }, { -22436, 10, -4 }, { -31946, 10, -4 }, { 28442, 10, -4 }, { 8442, 10, -4 }, { 23442, 10, -4 }, { 23442, 10, -4 }, { 13442, 10, -4 }, { -1558, 10, -4 }, { 28442, 10, -4 }, { -6558, 10, -4 }, { 43442, 10, -4 }, { -22436, 10, -4 }, { -31946, 10, -4 }, { 58442, 10, -4 }, { -40036, 10, -4 }, { 53442, 10, -4 }, { 68442, 10, -4 }, { -49172, 10, -4 }, { -38991, 10, -4 }, { 58442, 10, -4 }, { 73442, 10, -4 }, { -57262, 10, -4 }, { -47081, 10, -4 }, { -56217, 10, -4 }, { 68442, 10, -4 }, { -73442, 10, -4 }, { 31542, 10, -4 }, { 5342, 10, -4 }, { 29268, 10, -4 }, { 22366, 10, -4 }, { 20342, 10, -4 }, { 14519, 10, -4 }, { 7616, 10, -4 }, { -7384, 10, -4 }, { -481, 10, -4 }, { 33192, 10, -4 }, { 33192, 10, -4 }, { 41542, 10, -4 }, { -732, 10, -4 }, { -7634, 10, -4 }, { 26542, 10, -4 }, { -2052, 10, -3 }, { 56542, 10, -4 }, { 47242, 10, -4 }, { 71542, 10, -4 }, { -4982, 10, -3 }, { -33327, 10, -4 }, { 55342, 10, -4 }, { 79642, 10, -4 }, { -62926, 10, -4 }, { -46433, 10, -4 }, { -75964, 10, -4 }, { -79106, 10, -4 }, { -7092, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 10, 11, 12, 14, 20, 22, 22, 23, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, aid2 { 9, 20, 10, 21, 6, 16, 17, 21, 24, 25, 26, 27, 28, 29, 30, 31, 33, 33, 32, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 631, 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 7 }, { 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 3 }, { 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 8 }, { 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 '00000371E07BB9000000000000000000000000000001600000003460 8000000000000001D000001F00180800000C3CE19E0E3FC692C80600AA0334675400820C0431B2 0018D8A03E7C988F76A2C4B19B9770286ED613DBE827B0D0A10E20000000000000004000000000 000000000000000000'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-(4-fluorophenyl)-3-[2-(hydroxymethyl)-6-[2-[4-(4-methoxy phenyl)triazol-1-yl]ethyl]tetrahydropyran-3-yl]urea" }, { 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-(4-fluorophenyl)-3-[2-(hydroxymethyl)-6-[2-[4-(4-methoxy phenyl)-1-triazolyl]ethyl]-3-oxanyl]urea" }, { 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-(4-fluorophenyl)-3-[2-(hydroxymethyl)-6-[2-[4-(4-methoxy phenyl)triazol-1-yl]ethyl]oxan-3-yl]urea" }, { 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-(4-fluorophenyl)-3-[2-(hydroxymethyl)-6-[2-[4-(4-methoxy phenyl)triazol-1-yl]ethyl]oxan-3-yl]urea" }, { 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-(4-fluorophenyl)-3-[2-(hydroxymethyl)-6-[2-[4-(4-methoxy phenyl)-1,2,3-triazol-1-yl]ethyl]oxan-3-yl]urea" }, { 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-(4-fluorophenyl)-3-[6-[2-[4-(4-methoxyphenyl)triazol-1-y l]ethyl]-2-methylol-tetrahydropyran-3-yl]urea" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H28FN5O4/c1-33-19-8-2-16(3-9-19)22-14-30(29-28 -22)13-12-20-10-11-21(23(15-31)34-20)27-24(32)26-18-6-4-17(25)5-7-18/h2-9,14,2 0-21,23,31H,10-13,15H2,1H3,(H2,26,27,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KRKKQZQOOOXOMI-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 { 28, 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 "469.21253255" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H28FN5O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "469.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=CN(N=N2)CCC3CCC(C(O3)CO)NC(=O)NC4=CC=C(C =C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC=C(C=C1)C2=CN(N=N2)CCC3CCC(C(O3)CO)NC(=O)NC4=CC=C(C =C4)F" }, { 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 { 111, 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 "469.21253255" } }, count { heavy-atom 34, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }