PC-Compounds ::= { { id { id cid 10314993 }, 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 }, element { cl, o, n, n, 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, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 5, 41, 9, 14, 15, 16, 17, 20, 6, 7, 8, 9, 13, 24, 10, 25, 26, 11, 27, 28, 29, 30, 12, 31, 32, 12, 33, 34, 35, 36, 18, 19, 16, 37, 38, 17, 39, 40, 42, 43, 44, 45, 21, 46, 22, 47, 48, 49, 50, 23, 23, 51, 52 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 9, bottom 13, below 24, 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 }, conformers { { x { { 662, 10, -2 }, { 262, 10, -2 }, { 362, 10, -2 }, { 462, 10, -2 }, { 312, 10, -2 }, { 362, 10, -2 }, { 2254, 10, -3 }, { 3986, 10, -3 }, { 312, 10, -2 }, { 2254, 10, -3 }, { 3986, 10, -3 }, { 312, 10, -2 }, { 462, 10, -2 }, { 462, 10, -2 }, { 312, 10, -2 }, { 512, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 512, 10, -2 }, { 612, 10, -2 }, { 612, 10, -2 }, { 662, 10, -2 }, { 393, 10, -2 }, { 20419, 10, -4 }, { 16434, 10, -4 }, { 45966, 10, -4 }, { 41981, 10, -4 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 16434, 10, -4 }, { 20419, 10, -4 }, { 41981, 10, -4 }, { 45966, 10, -4 }, { 27215, 10, -4 }, { 35185, 10, -4 }, { 45123, 10, -4 }, { 52026, 10, -4 }, { 2645, 10, -3 }, { 2645, 10, -3 }, { 2, 10, 0 }, { 5595, 10, -3 }, { 5595, 10, -3 }, { 37277, 10, -4 }, { 30374, 10, -4 }, { 481, 10, -2 }, { 481, 10, -2 }, { 56569, 10, -4 }, { 543, 10, -2 }, { 45831, 10, -4 }, { 643, 10, -2 }, { 724, 10, -2 } }, y { { -24641, 10, -4 }, { -7321, 10, -4 }, { 1, 10, 0 }, { 2732, 10, -3 }, { -15981, 10, -4 }, { -7321, 10, -4 }, { -20981, 10, -4 }, { -20981, 10, -4 }, { 134, 10, -3 }, { -30981, 10, -4 }, { -30981, 10, -4 }, { -35981, 10, -4 }, { -7321, 10, -4 }, { 1, 10, 0 }, { 1866, 10, -3 }, { 1866, 10, -3 }, { 2732, 10, -3 }, { -15981, 10, -4 }, { 134, 10, -3 }, { 35981, 10, -4 }, { -15981, 10, -4 }, { 134, 10, -3 }, { -7321, 10, -4 }, { -1951, 10, -4 }, { -15155, 10, -4 }, { -22057, 10, -4 }, { -22057, 10, -4 }, { -15155, 10, -4 }, { 5325, 10, -4 }, { -2646, 10, -4 }, { -29904, 10, -4 }, { -36807, 10, -4 }, { -36807, 10, -4 }, { -29904, 10, -4 }, { -4073, 10, -3 }, { -4073, 10, -3 }, { 3894, 10, -4 }, { 7879, 10, -4 }, { 22646, 10, -4 }, { 14675, 10, -4 }, { -7321, 10, -4 }, { 14675, 10, -4 }, { 22646, 10, -4 }, { 33426, 10, -4 }, { 29441, 10, -4 }, { -2135, 10, -3 }, { 6709, 10, -4 }, { 32881, 10, -4 }, { 4135, 10, -3 }, { 39081, 10, -4 }, { 6709, 10, -4 }, { -7321, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 13, 13, 18, 19, 21, 22 }, aid2 { 9, 18, 19, 21, 22, 23, 23 } } } } } }, 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 "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 364, 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 3 }, { 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 1 }, { 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 4 }, { 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 '00000371E07B20000400000000000000000000000000000000003C60 80000000000000010000001E02000800000D46C198243200830002008002204200000200002005 0008880008028808602281931194600026C00188880790C0E00E80000020000000000000004000 000000000000000000'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-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cycl ohexanol" }, { 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-[1-(3-chlorophenyl)-2-(4-methyl-1-piperazinyl)ethyl]-1-c yclohexanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cycl ohexan-1-ol" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cycl ohexan-1-ol" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-(3-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]cycl ohexan-1-ol" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "1-[1-(3-chlorophenyl)-2-(4-methylpiperazino)ethyl]cyclohex anol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C19H29ClN2O/c1-21-10-12-22(13-11-21)15-18(16-6-5- 7-17(20)14-16)19(23)8-3-2-4-9-19/h5-7,14,18,23H,2-4,8-13,15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GRUIIAQNNWQJPW-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 { 34, 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 "336.1968412" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C19H29ClN2O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "336.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)CC(C2=CC(=CC=C2)Cl)C3(CCCCC3)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CN1CCN(CC1)CC(C2=CC(=CC=C2)Cl)C3(CCCCC3)O" }, { 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 { 267, 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 "336.1968412" } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }