9552069 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 43 43 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 99 2 99 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 13 14 15 15 15 15 16 16 16 16 17 17 18 18 19 19 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 33 34 35 36 37 37 37 38 38 38 39 39 39 40 40 40 11 93 12 94 13 95 14 96 17 25 61 18 26 62 19 27 63 20 28 64 33 34 35 36 17 18 21 22 19 20 23 24 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 29 33 65 30 34 66 31 35 67 32 36 68 69 70 71 72 73 74 75 76 77 78 79 80 37 38 39 40 81 82 83 84 85 86 87 88 89 90 91 92 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 25 7 29 33 65 1 1 26 8 30 34 66 1 1 27 9 35 31 67 2 1 28 10 36 32 68 2 1 11 -1 3 33 25 37 1 1 12 -1 4 34 26 38 1 1 13 -1 5 35 27 39 1 1 14 -1 6 36 28 40 1 1 1 5 255 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 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 0 7.9831 3.0369 13.4292 3.0369 13.4292 6.501 9.9651 6.501 9.9651 3.903 12.5632 3.903 12.5632 8.2331 8.2331 7.3671 9.0991 7.3671 9.0991 7.7331 8.7331 7.7331 8.7331 5.635 10.8312 5.635 10.8312 5.635 10.8312 5.635 10.8312 4.769 11.6972 4.769 11.6972 4.769 11.6972 4.769 11.6972 6.9685 7.7656 9.4976 8.7006 6.9685 7.7656 9.4976 8.7006 8.27 7.4231 7.1962 8.1962 9.0431 9.27 8.27 7.4231 7.1962 8.1962 9.0431 9.27 6.501 9.9651 6.501 9.9651 5.635 10.8312 5.635 10.2942 5.015 5.635 6.255 11.4512 10.8312 10.2112 5.015 5.635 6.255 11.4512 10.8312 10.2112 5.389 4.769 4.149 11.0772 11.6972 12.3172 5.389 4.769 4.149 11.0772 11.6972 12.3172 2.5 13.9662 2.5 13.9662 6.24 0 10.86 10.86 4.62 4.62 10.86 10.86 4.62 4.62 10.36 11.36 4.12 5.12 10.86 4.62 10.36 11.36 4.12 5.12 11.726 9.994 5.486 3.754 10.36 11.36 4.12 5.12 9.36 12.36 3.12 6.12 10.86 10.86 4.62 4.62 11.86 9.86 5.62 3.62 9.885 9.885 11.8349 11.8349 3.645 3.645 5.595 5.595 12.036 12.263 11.416 9.684 9.457 10.304 5.796 6.023 5.176 3.444 3.217 4.064 11.48 10.24 5.24 4 10.98 10.74 4.74 5.43 9.36 8.74 9.36 12.36 12.98 12.36 3.12 2.5 3.12 6.12 6.74 6.12 11.86 12.48 11.86 9.86 9.24 9.86 5.62 6.24 5.62 3.62 3 3.62 10.55 11.17 4.31 4.93 5 5 6 6 25 26 27 28 7 8 9 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 297 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 16 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371F07BF800000000000000000000004000000000000000000000000000000000000000001C00140800000E28C10004020002D000002001002000000000000000000000803800000000000040000400000010008000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-[[3-[[(1S,2E)-2-hydroxyimino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime;(3R)-3-[[3-[[(1R,2E)-2-hydroxyimino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime;technetium-99 IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]-2-butanone oxime;(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]-2-butanone oxime;technetium-99 IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>N</I><I>E</I>)-<I>N</I>-[(3<I>S</I>)-3-[[3-[[(2<I>S</I>,3<I>E</I>)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(<I>N</I><I>E</I>)-<I>N</I>-[(3<I>R</I>)-3-[[3-[[(2<I>R</I>,3<I>E</I>)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;technetium-99 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethylpropyl]amino]butan-2-ylidene]hydroxylamine;technetium-99 IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (NE)-N-[(3S)-3-[[3-[[(2S,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethyl-propyl]amino]butan-2-ylidene]hydroxylamine;(NE)-N-[(3R)-3-[[3-[[(2R,3E)-3-hydroxyiminobutan-2-yl]amino]-2,2-dimethyl-propyl]amino]butan-2-ylidene]hydroxylamine;technetium-99 IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (3S)-3-[[3-[[(1S,2E)-2-hydroximino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime;(3R)-3-[[3-[[(1R,2E)-2-hydroximino-1-methyl-propyl]amino]-2,2-dimethyl-propyl]amino]butan-2-one oxime;technetium-99 InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/2C13H28N4O2.2Tc/c2*1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19;;/h2*9-10,14-15,18-19H,7-8H2,1-6H3;;/b2*16-11+,17-12+;;/t2*9-,10-;;/m10../s1/i;;2*1+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IAUIBQFUUKHIOW-BJAUJDRWSA-N Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 742.25495 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C26H56N8O4Tc2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 742.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC(C(=NO)C)NCC(C)(C)CNC(C)C(=NO)C.CC(C(=NO)C)NCC(C)(C)CNC(C)C(=NO)C.[Tc].[Tc] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C[C@@H](NCC(CN[C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C.C[C@H](NCC(CN[C@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C.[99Tc].[99Tc] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 179 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 742.25495 40 4 4 0 4 4 0 2 4 -1