PC-Compounds ::= { { id { id cid 70732340 }, 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 { cl, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 14, 18, 14, 15, 16, 10, 39, 40, 17, 18, 19, 8, 9, 10, 25, 11, 26, 27, 12, 28, 29, 14, 30, 13, 31, 32, 13, 33, 34, 35, 36, 17, 37, 38, 18, 41, 42, 43, 44, 20, 21, 22, 23, 45, 24, 46, 24, 47, 48 }, order { single, double, 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, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 10, above 5, top 7, bottom 14, below 30, 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, 48 }, conformers { { x { { 2, 10, 0 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 56762, 10, -4 }, { 60747, 10, -4 }, { 31215, 10, -4 }, { 352, 10, -2 }, { 45981, 10, -4 }, { 60747, 10, -4 }, { 56762, 10, -4 }, { 352, 10, -2 }, { 31215, 10, -4 }, { 49966, 10, -4 }, { 41996, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 6001, 10, -3 }, { 54641, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 48101, 10, -4 }, { 52087, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 3732, 10, -3 } }, y { { -275, 10, -2 }, { 175, 10, -2 }, { -175, 10, -2 }, { 25, 10, -2 }, { 125, 10, -2 }, { -175, 10, -2 }, { 275, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 175, 10, -2 }, { 425, 10, -2 }, { 425, 10, -2 }, { 475, 10, -2 }, { 125, 10, -2 }, { -25, 10, -2 }, { -25, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { -275, 10, -2 }, { -325, 10, -2 }, { -325, 10, -2 }, { -425, 10, -2 }, { -425, 10, -2 }, { -475, 10, -2 }, { 244, 10, -2 }, { 26674, 10, -4 }, { 33577, 10, -4 }, { 33577, 10, -4 }, { 26674, 10, -4 }, { 113, 10, -2 }, { 41423, 10, -4 }, { 48326, 10, -4 }, { 48326, 10, -4 }, { 41423, 10, -4 }, { 5225, 10, -3 }, { 5225, 10, -3 }, { -3577, 10, -4 }, { 3326, 10, -4 }, { 156, 10, -2 }, { 63, 10, -2 }, { 3326, 10, -4 }, { -3577, 10, -4 }, { -18326, 10, -4 }, { -11423, 10, -4 }, { -294, 10, -2 }, { -456, 10, -2 }, { -456, 10, -2 }, { -537, 10, -2 } }, style { annotation { wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 10, 19, 19, 20, 21, 22, 23 }, aid2 { 5, 20, 21, 22, 23, 24, 24 } } } } } }, 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 { 467, 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 3 }, { 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 '00000371E07B30000400000000000000000000000000000000003C60 80000000000000010000001E02100000000D2AC1902430C0834000008800255250008200002107 00088881886688086032C193B1D42008609600C8C8071888808E00000000000000100000000000 000020000000000000'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-[(2S)-2-amino-2-cyclohexyl-acetyl]-1-(2-chlorophenyl)pip erazin-2-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 "4-[(2S)-2-amino-2-cyclohexyl-1-oxoethyl]-1-(2-chlorophenyl )-2-piperazinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2S)-2-amino-2-cyclohexylacetyl]-1-(2-chlorophen yl)piperazin-2-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2S)-2-amino-2-cyclohexylacetyl]-1-(2-chlorophenyl)pipe razin-2-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2S)-2-azanyl-2-cyclohexyl-ethanoyl]-1-(2-chlorophenyl) piperazin-2-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "4-[(2S)-2-amino-2-cyclohexyl-acetyl]-1-(2-chlorophenyl)pip erazin-2-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/C18H24ClN3O2/c19-14-8-4-5-9-15(14)22-11-10-21(12- 16(22)23)18(24)17(20)13-6-2-1-3-7-13/h4-5,8-9,13,17H,1-3,6-7,10-12,20H2/t17-/m 0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "NJPTYZYECAYNDQ-KRWDZBQOSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 27, 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 "349.1557047" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C18H24ClN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "349.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)C(C(=O)N2CCN(C(=O)C2)C3=CC=CC=C3Cl)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "C1CCC(CC1)[C@@H](C(=O)N2CCN(C(=O)C2)C3=CC=CC=C3Cl)N" }, { 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 { 666, 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 "349.1557047" } }, count { heavy-atom 24, 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 } } }