PC-Compounds ::= { { id { id cid 69755275 }, 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 { f, o, o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 28, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 23, 15, 27, 30, 28, 31, 29, 32, 8, 10, 12, 9, 11, 15, 11, 13, 33, 10, 14, 34, 35, 36, 37, 38, 16, 39, 40, 41, 42, 43, 44, 45, 46, 17, 18, 19, 20, 47, 21, 48, 22, 49, 24, 50, 23, 51, 23, 52, 25, 26, 28, 53, 27, 54, 29, 29, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, order { single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 6, top 11, bottom 13, below 33, parity any, type tetrahedral }, tetrahedral { center 9, above 7, top 10, bottom 14, below 34, parity any, type tetrahedral }, planar { left 17, ltop 15, lbottom 47, right 20, rtop 24, rbottom 50, parity any, type planar } }, 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 { { 2, 10, 0 }, { 45981, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 71962, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 4386, 10, -3 }, { 39875, 10, -4 }, { 65422, 10, -4 }, { 69407, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 75062, 10, -4 }, { 77331, 10, -4 }, { 68862, 10, -4 }, { 3422, 10, -3 }, { 31951, 10, -4 }, { 4042, 10, -3 }, { 68671, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 57932, 10, -4 }, { 23291, 10, -4 }, { 3732, 10, -3 }, { 66592, 10, -4 }, { 80622, 10, -4 }, { 104142, 10, -4 }, { 97942, 10, -4 }, { 91742, 10, -4 }, { 68862, 10, -4 }, { 66592, 10, -4 }, { 75062, 10, -4 }, { 91742, 10, -4 }, { 97942, 10, -4 }, { 104142, 10, -4 } }, y { { 55, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -5, 10, 0 }, { -4, 10, 0 }, { 25, 10, -1 }, { 5, 10, -1 }, { 2, 10, 0 }, { 1, 10, 0 }, { 2, 10, 0 }, { 1, 10, 0 }, { 35, 10, -1 }, { 25, 10, -1 }, { 5, 10, -1 }, { -5, 10, -1 }, { 4, 10, 0 }, { -1, 10, 0 }, { 35, 10, -1 }, { 5, 10, 0 }, { -2, 10, 0 }, { 4, 10, 0 }, { 55, 10, -1 }, { 5, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -4, 10, 0 }, { -35, 10, -1 }, { -1, 10, 0 }, { -55, 10, -1 }, { -5, 10, 0 }, { 262, 10, -2 }, { 38, 10, -2 }, { 25826, 10, -4 }, { 18923, 10, -4 }, { 4174, 10, -4 }, { 11077, 10, -4 }, { 33923, 10, -4 }, { 40826, 10, -4 }, { 19631, 10, -4 }, { 281, 10, -2 }, { 30369, 10, -4 }, { 10369, 10, -4 }, { 19, 10, -2 }, { -369, 10, -4 }, { -69, 10, -2 }, { 288, 10, -2 }, { 531, 10, -2 }, { -231, 10, -2 }, { 369, 10, -2 }, { 612, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { -1, 10, 0 }, { -38, 10, -2 }, { -1, 10, 0 }, { -49631, 10, -4 }, { -581, 10, -2 }, { -60369, 10, -4 }, { -5, 10, 0 }, { -562, 10, -2 }, { -5, 10, 0 } }, style { annotation { wavy, wavy, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 8, 9, 16, 16, 17, 18, 19, 21, 22, 24, 24, 25, 26, 27, 28 }, aid2 { 13, 14, 18, 19, 20, 21, 22, 23, 23, 25, 26, 28, 27, 29, 29 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 611, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 7 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B39000000000000000000000000000000000000003C60 80000000000000014000001F00000000000C2CC1980E3206830004008802215210008208002020 000888000E8CC80D672284B11B94302A65C6158AA98790E01C0E20000108000040004000021000 008000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-1-yl] -3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-1-piperazinyl]- 3-(3,4,5-trimethoxyphenyl)-2-propen-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]- 3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]- 3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-[(4-fluorophenyl)methyl]-2,5-dimethyl-piperazin-1-yl] -3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[4-(4-fluorobenzyl)-2,5-dimethyl-piperazino]-3-(3,4,5-tr imethoxyphenyl)prop-2-en-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C25H31FN2O4/c1-17-15-28(18(2)14-27(17)16-19-6-9-2 1(26)10-7-19)24(29)11-8-20-12-22(30-3)25(32-5)23(13-20)31-4/h6-13,17-18H,14-16 H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "OOWARBDZHYGVQQ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.22678564" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C25H31FN2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "442.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(C(CN1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)C)CC3=CC=C(C=C3 )F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC1CN(C(CN1C(=O)C=CC2=CC(=C(C(=C2)OC)OC)OC)C)CC3=CC=C(C=C3 )F" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 512, 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 "442.22678564" } }, count { heavy-atom 32, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }