PC-Compound ::= { id { id cid 68028180 }, 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 { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 14, 13, 40, 41, 14, 15, 42, 17, 19, 6, 7, 8, 24, 9, 27, 28, 10, 25, 26, 12, 29, 30, 11, 33, 34, 11, 31, 32, 35, 36, 13, 37, 38, 14, 39, 16, 17, 18, 43, 44, 19, 20, 21, 22, 45, 23, 46, 23, 47, 48 }, order { double, single, single, single, single, single, single, 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, double, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 2, top 12, bottom 14, below 39, 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 { { 45981, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 89561, 10, -4 }, { 89561, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 3403, 10, -3 }, { 43426, 10, -4 }, { 39441, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 2654, 10, -3 }, { 22554, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 3732, 10, -3 }, { 23291, 10, -4 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 8949, 10, -3 }, { 8949, 10, -3 }, { 103979, 10, -4 }, { 103979, 10, -4 } }, y { { 27327, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { 32327, 10, -4 }, { -12673, 10, -4 }, { -17673, 10, -4 }, { -17673, 10, -4 }, { -2673, 10, -4 }, { -27673, 10, -4 }, { -27673, 10, -4 }, { -32673, 10, -4 }, { 2327, 10, -4 }, { 12327, 10, -4 }, { 17327, 10, -4 }, { 17327, 10, -4 }, { 12327, 10, -4 }, { 27327, 10, -4 }, { 17327, 10, -4 }, { 27327, 10, -4 }, { 1198, 10, -3 }, { 32673, 10, -4 }, { 17118, 10, -4 }, { 27535, 10, -4 }, { -9573, 10, -4 }, { -1875, 10, -3 }, { -11847, 10, -4 }, { -11847, 10, -4 }, { -1875, 10, -3 }, { 3153, 10, -4 }, { -375, 10, -3 }, { -33499, 10, -4 }, { -26597, 10, -4 }, { -26597, 10, -4 }, { -33499, 10, -4 }, { -37423, 10, -4 }, { -37423, 10, -4 }, { -3499, 10, -4 }, { 3403, 10, -4 }, { 18527, 10, -4 }, { 14227, 10, -4 }, { 23527, 10, -4 }, { 6127, 10, -4 }, { 6127, 10, -4 }, { 30427, 10, -4 }, { 578, 10, -3 }, { 38873, 10, -4 }, { 13998, 10, -4 }, { 30656, 10, -4 } }, style { annotation { aromatic, aromatic, wedge-down, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 13, 15, 15, 16, 18, 18, 19, 20, 21, 22 }, aid2 { 17, 19, 2, 16, 17, 18, 19, 20, 21, 22, 23, 23 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 381, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value binary '00000371E07B20000000000000000000000000000000000000003C6080 000000000000B1F000001E00100000000D28C19E043CC0F2C81000A80335775400828020311220 08D8A1B874980860F2C09191942008609400C8C8071888808E0000000000020000000000000004 0000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-amino-4-cyclohexyl-N-(3-quinolyl)butanamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-amino-4-cyclohexyl-N-(3-quinolinyl)butanamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-amino-4-cyclohexyl-N-quinolin-3-ylbutanamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-azanyl-4-cyclohexyl-N-quinolin-3-yl-butanamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.2.0", software "LexiChem", source "openeye.com", release "2012.11.26" }, value sval "(2S)-2-amino-4-cyclohexyl-N-(3-quinolyl)butyramide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "InChI=1S/C19H25N3O/c20-17(11-10-14-6-2-1-3-7-14)19(23)22-16- 12-15-8-4-5-9-18(15)21-13-16/h4-5,8-9,12-14,17H,1-3,6-7,10-11,20H2,(H,22,23)/t 17-/m0/s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.4", software "InChI", source "iupac.org", release "2012.11.26" }, value sval "WNFVPLKUPFDRKI-KRWDZBQOSA-N" }, { urn { label "Log P", name "XLogP3", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2012.11.26" }, value fval { 45, 10, -1 } }, { urn { label "Mass", name "Exact", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 311199762, 10, -6 } }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "C19H25N3O" }, { urn { label "Molecular Weight", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 3114213, 10, -4 } }, { urn { label "SMILES", name "Canonical", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CCC(CC1)CCC(C(=O)NC2=CC3=CC=CC=C3N=C2)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value sval "C1CCC(CC1)CC[C@@H](C(=O)NC2=CC3=CC=CC=C3N=C2)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.408", software "Cactvs", source "xemistry.com", release "2012.11.26" }, value fval { 68, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 311199762, 10, -6 } } }, count { heavy-atom 23, 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 5 } }