PC-Compounds ::= { { id { id cid 16191481 }, 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 }, element { s, o, n, n, 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, 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 20 }, aid2 { 16, 18, 13, 44, 5, 7, 9, 6, 8, 12, 6, 10, 21, 22, 23, 8, 24, 25, 26, 27, 11, 28, 29, 13, 30, 31, 14, 15, 32, 16, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 17, 19, 43, 19, 20, 45, 46, 47, 48 }, 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, double, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 3, top 6, bottom 10, below 21, 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 }, conformers { { x { { 77806, 10, -4 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 68671, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 69716, 10, -4 }, { 84497, 10, -4 }, { 79497, 10, -4 }, { 94443, 10, -4 }, { 5135, 10, -3 }, { 4923, 10, -3 }, { 45244, 10, -4 }, { 70791, 10, -4 }, { 74776, 10, -4 }, { 74776, 10, -4 }, { 70791, 10, -4 }, { 53905, 10, -4 }, { 5789, 10, -3 }, { 38705, 10, -4 }, { 46675, 10, -4 }, { 63301, 10, -4 }, { 5789, 10, -3 }, { 53905, 10, -4 }, { 38015, 10, -4 }, { 30044, 10, -4 }, { 62471, 10, -4 }, { 68671, 10, -4 }, { 74871, 10, -4 }, { 80431, 10, -4 }, { 827, 10, -2 }, { 74231, 10, -4 }, { 65108, 10, -4 }, { 2, 10, 0 }, { 82019, 10, -4 }, { 93794, 10, -4 }, { 100609, 10, -4 }, { 95091, 10, -4 } }, y { { 1992, 10, -3 }, { -11012, 10, -4 }, { -11012, 10, -4 }, { 8988, 10, -4 }, { -6012, 10, -4 }, { 3988, 10, -4 }, { -6012, 10, -4 }, { 3988, 10, -4 }, { -21012, 10, -4 }, { -11012, 10, -4 }, { -26012, 10, -4 }, { 18988, 10, -4 }, { -6012, 10, -4 }, { -36012, 10, -4 }, { -21012, 10, -4 }, { 23988, 10, -4 }, { 33933, 10, -4 }, { 27352, 10, -4 }, { 36012, 10, -4 }, { 26307, 10, -4 }, { -12212, 10, -4 }, { 9814, 10, -4 }, { 2911, 10, -4 }, { -11838, 10, -4 }, { -4936, 10, -4 }, { 2911, 10, -4 }, { 9814, 10, -4 }, { -19936, 10, -4 }, { -26838, 10, -4 }, { -15762, 10, -4 }, { -15762, 10, -4 }, { -29112, 10, -4 }, { 24814, 10, -4 }, { 17911, 10, -4 }, { -1263, 10, -4 }, { -1263, 10, -4 }, { -36012, 10, -4 }, { -42212, 10, -4 }, { -36012, 10, -4 }, { -26382, 10, -4 }, { -17912, 10, -4 }, { -15643, 10, -4 }, { 38082, 10, -4 }, { -7912, 10, -4 }, { 41676, 10, -4 }, { 20141, 10, -4 }, { 25659, 10, -4 }, { 32473, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 16, 17, 18 }, aid2 { 16, 18, 10, 17, 19, 19 } } } } } }, 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 { 288, 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 4 }, { 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 6 }, { 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 '00000371E07B20004000000000000000000000000001200000002C00 00000000000000018000001E04000800000D28E1D0063201830002088400204200008300802008 10488818080488087022A09111944008668000A888073000000000000000000000000000000000 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 "2-[1-isobutyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl ]ethanol" }, { 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 "2-[1-(2-methylpropyl)-4-[(5-methyl-2-thiophenyl)methyl]-2- piperazinyl]ethanol" }, { 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 "2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]pip erazin-2-yl]ethanol" }, { 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 "2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]pip erazin-2-yl]ethanol" }, { 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 "2-[1-(2-methylpropyl)-4-[(5-methylthiophen-2-yl)methyl]pip erazin-2-yl]ethanol" }, { 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 "2-[1-isobutyl-4-[(5-methyl-2-thienyl)methyl]piperazin-2-yl ]ethanol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H28N2OS/c1-13(2)10-18-8-7-17(11-15(18)6-9-19)1 2-16-5-4-14(3)20-16/h4-5,13,15,19H,6-12H2,1-3H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZEMAHOYXOAHHGN-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 "296.19223469" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H28N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "296.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(S1)CN2CCN(C(C2)CCO)CC(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(S1)CN2CCN(C(C2)CCO)CC(C)C" }, { 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 { 55, 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 "296.19223469" } }, count { heavy-atom 20, 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 } } }