PC-Compounds ::= { { id { id cid 73604009 }, 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 { o, o, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 24, 24, 24 }, aid2 { 11, 62, 22, 63, 7, 12, 13, 5, 9, 10, 25, 6, 26, 27, 14, 15, 28, 11, 24, 29, 11, 16, 17, 30, 12, 31, 32, 13, 33, 34, 35, 36, 37, 38, 39, 20, 40, 41, 21, 42, 43, 18, 44, 45, 19, 46, 47, 22, 48, 49, 22, 50, 51, 23, 52, 53, 23, 54, 55, 56, 57, 58, 59, 60, 61 }, 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, 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, single, single } }, stereo { tetrahedral { center 7, above 3, top 11, bottom 24, below 29, parity any, type tetrahedral }, tetrahedral { center 11, above 1, top 7, bottom 8, below 35, 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, 63 }, conformers { { x { { 25369, 10, -4 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 48059, 10, -4 }, { 40569, 10, -4 }, { 36584, 10, -4 }, { 5135, 10, -3 }, { 48059, 10, -4 }, { 39399, 10, -4 }, { 31909, 10, -4 }, { 27924, 10, -4 }, { 57456, 10, -4 }, { 53471, 10, -4 }, { 3403, 10, -3 }, { 27924, 10, -4 }, { 31909, 10, -4 }, { 53471, 10, -4 }, { 57456, 10, -4 }, { 56025, 10, -4 }, { 63996, 10, -4 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 48796, 10, -4 }, { 4481, 10, -3 }, { 19264, 10, -4 }, { 23249, 10, -4 }, { 4481, 10, -3 }, { 48796, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 63996, 10, -4 }, { 56025, 10, -4 }, { 39399, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 4825, 10, -3 }, { 5672, 10, -3 }, { 5445, 10, -3 }, { 2, 10, 0 }, { 2866, 10, -3 } }, y { { -595, 10, -3 }, { -5095, 10, -3 }, { 405, 10, -3 }, { 2405, 10, -3 }, { 3405, 10, -3 }, { 3905, 10, -3 }, { -595, 10, -3 }, { -2095, 10, -3 }, { 1905, 10, -3 }, { 1905, 10, -3 }, { -1095, 10, -3 }, { 905, 10, -3 }, { 905, 10, -3 }, { 3405, 10, -3 }, { 4905, 10, -3 }, { -2595, 10, -3 }, { -2595, 10, -3 }, { -3595, 10, -3 }, { -3595, 10, -3 }, { 3905, 10, -3 }, { 5405, 10, -3 }, { -4095, 10, -3 }, { 4905, 10, -3 }, { -1095, 10, -3 }, { 2715, 10, -3 }, { 39876, 10, -4 }, { 32973, 10, -4 }, { 3285, 10, -3 }, { -285, 10, -3 }, { -1785, 10, -3 }, { 24876, 10, -4 }, { 17973, 10, -4 }, { 17973, 10, -4 }, { 24876, 10, -4 }, { -475, 10, -3 }, { 10127, 10, -4 }, { 3224, 10, -4 }, { 3224, 10, -4 }, { 10127, 10, -4 }, { 293, 10, -2 }, { 293, 10, -2 }, { 54876, 10, -4 }, { 47973, 10, -4 }, { -20124, 10, -4 }, { -27027, 10, -4 }, { -27027, 10, -4 }, { -20124, 10, -4 }, { -34873, 10, -4 }, { -41776, 10, -4 }, { -41776, 10, -4 }, { -34873, 10, -4 }, { 33224, 10, -4 }, { 40127, 10, -4 }, { 588, 10, -2 }, { 588, 10, -2 }, { -4405, 10, -3 }, { 47973, 10, -4 }, { 54876, 10, -4 }, { -16319, 10, -4 }, { -1405, 10, -3 }, { -5581, 10, -4 }, { -905, 10, -3 }, { -5405, 10, -3 } }, style { annotation { wavy, wavy }, aid1 { 7, 11 }, aid2 { 24, 1 } } } } } }, 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 { 353, 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 2 }, { 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 5 }, { 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 '00000371F07A30000000000000000000000000000000000000003C60 80000000000000000000001E00000800000D3CE180060200030002000000000000000000000000 0000000008000002100200800004400004000090000190E0E40E00000000000000004000000000 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 "4-[2-[4-(cyclohexylmethyl)-1-piperidyl]-1-hydroxy-propyl]c yclohexanol" }, { 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 "4-[2-[4-(cyclohexylmethyl)-1-piperidinyl]-1-hydroxypropyl] -1-cyclohexanol" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[2-[4-(cyclohexylmethyl)piperidin-1-yl]-1-hydroxypropyl] cyclohexan-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 "4-[2-[4-(cyclohexylmethyl)piperidin-1-yl]-1-hydroxypropyl] cyclohexan-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 "4-[2-[4-(cyclohexylmethyl)piperidin-1-yl]-1-oxidanyl-propy l]cyclohexan-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 "4-[2-[4-(cyclohexylmethyl)piperidino]-1-hydroxy-propyl]cyc lohexanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H39NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13- 11-18(12-14-22)15-17-5-3-2-4-6-17/h16-21,23-24H,2-15H2,1H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "BJTPPEAOLAFHEH-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 { 49, 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 "337.298079487" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H39NO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "337.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(C1CCC(CC1)O)O)N2CCC(CC2)CC3CCCCC3" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(C(C1CCC(CC1)O)O)N2CCC(CC2)CC3CCCCC3" }, { 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 { 437, 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 "337.298079487" } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }