PC-Compounds ::= { { id { id cid 70655716 }, 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 }, element { br, n, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 14, 12, 14, 29, 12, 13, 15, 17, 17, 20, 16, 38, 39, 40, 41, 42, 9, 10, 12, 22, 11, 23, 24, 11, 25, 26, 27, 28, 14, 15, 19, 17, 18, 30, 21, 31, 32, 20, 33, 37, 34, 35, 36 }, order { single, single, single, single, double, single, double, single, double, 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, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 18, bottom 17, below 30, parity counterclockwise, 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 }, conformers { { x { { 51041, 10, -4 }, { 33828, 10, -4 }, { 3552, 10, -3 }, { 61976, 10, -4 }, { 70636, 10, -4 }, { 87956, 10, -4 }, { 46663, 10, -4 }, { 18883, 10, -4 }, { 1259, 10, -3 }, { 11112, 10, -4 }, { 4818, 10, -4 }, { 28828, 10, -4 }, { 44655, 10, -4 }, { 4361, 10, -3 }, { 53315, 10, -4 }, { 79296, 10, -4 }, { 70636, 10, -4 }, { 79296, 10, -4 }, { 53315, 10, -4 }, { 61976, 10, -4 }, { 87956, 10, -4 }, { 21841, 10, -4 }, { 17408, 10, -4 }, { 8688, 10, -4 }, { 6293, 10, -4 }, { 15013, 10, -4 }, { 917, 10, -4 }, { 0, 10, 0 }, { 31306, 10, -4 }, { 84665, 10, -4 }, { 7319, 10, -3 }, { 77175, 10, -4 }, { 47946, 10, -4 }, { 84856, 10, -4 }, { 93326, 10, -4 }, { 91056, 10, -4 }, { 61976, 10, -4 }, { 93326, 10, -4 }, { 87956, 10, -4 }, { 52032, 10, -4 }, { 41293, 10, -4 }, { 46663, 10, -4 } }, y { { 3733, 10, -4 }, { 8345, 10, -4 }, { 24437, 10, -4 }, { 20369, 10, -4 }, { 35369, 10, -4 }, { 25369, 10, -4 }, { 72769, 10, -4 }, { 18051, 10, -4 }, { 25822, 10, -4 }, { 11757, 10, -4 }, { 19529, 10, -4 }, { 17005, 10, -4 }, { 20369, 10, -4 }, { 10424, 10, -4 }, { 25369, 10, -4 }, { 20369, 10, -4 }, { 25369, 10, -4 }, { 10369, 10, -4 }, { 35369, 10, -4 }, { 40369, 10, -4 }, { 5369, 10, -4 }, { 23499, 10, -4 }, { 29724, 10, -4 }, { 3064, 10, -3 }, { 7856, 10, -4 }, { 6939, 10, -4 }, { 24347, 10, -4 }, { 15627, 10, -4 }, { 2681, 10, -4 }, { 17269, 10, -4 }, { 11446, 10, -4 }, { 4543, 10, -4 }, { 38469, 10, -4 }, { 0, 10, 0 }, { 2269, 10, -4 }, { 10739, 10, -4 }, { 46569, 10, -4 }, { 22269, 10, -4 }, { 31569, 10, -4 }, { 75869, 10, -4 }, { 75869, 10, -4 }, { 66569, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, wedge-up, aromatic }, aid1 { 2, 2, 3, 3, 4, 4, 5, 5, 13, 15, 16, 19 }, aid2 { 12, 14, 12, 13, 15, 17, 17, 20, 14, 19, 6, 20 } } } } } }, 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 "3.4.8.18", 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 5 }, { 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 3 }, { 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 4 }, { 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 '00000371E07380000010000000000000000000006001600000002C00 0000000000000001E000001C00500000013D28C117043F9096C99000A0013667640082802DB112 A409D9A03874B88868A2C0D8C1942408689002C8C8361000000800000000000000000000000000 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 "ammonia;(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imidazol-4-yl)p yrimidin-2-yl]propan-1-amine" }, { 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 "ammonia;(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imidazol-4-yl)- 2-pyrimidinyl]-1-propanamine" }, { 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 "azane;(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imi dazol-4-yl)pyrimidin-2-yl]propan-1-amine" }, { 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 "azane;(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imidazol-4-yl)pyr imidin-2-yl]propan-1-amine" }, { 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 "azane;(1S)-1-[4-(5-bromanyl-2-cyclobutyl-1H-imidazol-4-yl) pyrimidin-2-yl]propan-1-amine" }, { 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 "ammonia;[(1S)-1-[4-(5-bromo-2-cyclobutyl-1H-imidazol-4-yl) pyrimidin-2-yl]propyl]amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H18BrN5.H3N/c1-2-9(16)14-17-7-6-10(18-14)11-12 (15)20-13(19-11)8-4-3-5-8;/h6-9H,2-5,16H2,1H3,(H,19,20);1H3/t9-;/m0./s1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "STHAIJXBDPIXDM-FVGYRXGTSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "352.10111" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H21BrN6" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "353.26" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C1=NC=CC(=N1)C2=C(NC(=N2)C3CCC3)Br)N.N" }, { 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@@H](C1=NC=CC(=N1)C2=C(NC(=N2)C3CCC3)Br)N.N" }, { 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 { 815, 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 "352.10111" } }, count { heavy-atom 21, 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 2, tautomers -1 } } }