PC-Compounds ::= { { id { id cid 56673010 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 19, 19, 20 }, aid2 { 18, 47, 5, 6, 10, 5, 7, 11, 12, 6, 8, 9, 21, 22, 23, 24, 25, 10, 26, 27, 9, 28, 29, 30, 31, 32, 33, 13, 34, 35, 14, 15, 16, 17, 36, 18, 37, 19, 38, 39, 40, 41, 42, 43, 44, 20, 20, 45, 46 }, 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, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 3, above 5, top 7, bottom 11, below 12, parity clockwise, 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 }, conformers { { x { { 29132, 10, -4 }, { 51453, 10, -4 }, { 46453, 10, -4 }, { 60113, 10, -4 }, { 43362, 10, -4 }, { 51453, 10, -4 }, { 56453, 10, -4 }, { 70113, 10, -4 }, { 65113, 10, -4 }, { 59543, 10, -4 }, { 36942, 10, -4 }, { 46453, 10, -4 }, { 29511, 10, -4 }, { 37792, 10, -4 }, { 55113, 10, -4 }, { 2, 10, 0 }, { 3159, 10, -3 }, { 37792, 10, -4 }, { 55113, 10, -4 }, { 46453, 10, -4 }, { 61718, 10, -4 }, { 40262, 10, -4 }, { 37698, 10, -4 }, { 49332, 10, -4 }, { 45347, 10, -4 }, { 55804, 10, -4 }, { 62517, 10, -4 }, { 7119, 10, -3 }, { 75939, 10, -4 }, { 69862, 10, -4 }, { 60363, 10, -4 }, { 65207, 10, -4 }, { 62643, 10, -4 }, { 32056, 10, -4 }, { 39853, 10, -4 }, { 24903, 10, -4 }, { 32423, 10, -4 }, { 60482, 10, -4 }, { 18084, 10, -4 }, { 14103, 10, -4 }, { 21916, 10, -4 }, { 37654, 10, -4 }, { 32879, 10, -4 }, { 25525, 10, -4 }, { 60482, 10, -4 }, { 46453, 10, -4 }, { 29132, 10, -4 } }, y { { -31424, 10, -4 }, { 13964, 10, -4 }, { -1424, 10, -4 }, { 28964, 10, -4 }, { 8086, 10, -4 }, { 23964, 10, -4 }, { -1424, 10, -4 }, { 28964, 10, -4 }, { 37624, 10, -4 }, { 8086, 10, -4 }, { -4515, 10, -4 }, { -11424, 10, -4 }, { 2177, 10, -4 }, { -16424, 10, -4 }, { -16424, 10, -4 }, { -913, 10, -4 }, { 11958, 10, -4 }, { -26424, 10, -4 }, { -26424, 10, -4 }, { -31424, 10, -4 }, { 22975, 10, -4 }, { 13456, 10, -4 }, { 5564, 10, -4 }, { 2979, 10, -3 }, { 22888, 10, -4 }, { -759, 10, -3 }, { -2713, 10, -4 }, { 22858, 10, -4 }, { 31085, 10, -4 }, { 4161, 10, -3 }, { 4161, 10, -3 }, { 5564, 10, -4 }, { 13456, 10, -4 }, { -8332, 10, -4 }, { -9989, 10, -4 }, { 6325, 10, -4 }, { -13324, 10, -4 }, { -13324, 10, -4 }, { 4983, 10, -4 }, { -2829, 10, -4 }, { -681, 10, -3 }, { 10669, 10, -4 }, { 18023, 10, -4 }, { 13247, 10, -4 }, { -29524, 10, -4 }, { -37624, 10, -4 }, { -37624, 10, -4 } }, style { annotation { wedge-up, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 12, 12, 14, 15, 18, 19 }, aid2 { 11, 14, 15, 18, 19, 20, 20 } } } } } }, 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 { 325, 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 2 }, { 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 1 }, { 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 5 }, { 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 '00000371E07A20000000000000000000000018000001600000003000 00000000000000010000001E00000800000F04C198043206830002008002204200000200002020 000888000E088808262282911384700024C01188980790D0F20F80000100000000000000020000 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 "3-[(3R)-1-(cyclopropylmethyl)-3-isobutyl-pyrrolidin-3-yl]p henol" }, { 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 "3-[(3R)-1-(cyclopropylmethyl)-3-(2-methylpropyl)-3-pyrroli dinyl]phenol" }, { 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 "3-[(3R)-1-(cyclopropylmethyl)-3-(2-methylpropyl)pyr rolidin-3-yl]phenol" }, { 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 "3-[(3R)-1-(cyclopropylmethyl)-3-(2-methylpropyl)pyrrolidin -3-yl]phenol" }, { 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 "3-[(3R)-1-(cyclopropylmethyl)-3-(2-methylpropyl)pyrrolidin -3-yl]phenol" }, { 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 "3-[(3R)-1-(cyclopropylmethyl)-3-isobutyl-pyrrolidin-3-yl]p henol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H27NO/c1-14(2)11-18(16-4-3-5-17(20)10-16)8-9-1 9(13-18)12-15-6-7-15/h3-5,10,14-15,20H,6-9,11-13H2,1-2H3/t18-/m1/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "CEUGEKRVTDITKN-GOSISDBHSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "273.209264485" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H27NO" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "273.4" }, { 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)CC1(CCN(C1)CC2CC2)C3=CC(=CC=C3)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)C[C@@]1(CCN(C1)CC2CC2)C3=CC(=CC=C3)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 { 235, 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 "273.209264485" } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }