20055408
 OpenBabel05082101102D

109104  0  0  1  0  0  0  0  0999 V2000
    3.7202    1.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604    1.6200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2378    4.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    4.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1506    6.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4908    6.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   10.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5601   10.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    9.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2332    9.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   15.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   15.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0103   12.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6701   12.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2173    7.5591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131    3.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533    3.3271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236    5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1638    5.9661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    7.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    7.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2719    4.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121    4.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5648    5.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9050    5.0001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5989    4.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9391    4.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1165    6.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4567    6.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    7.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7155    7.6391    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6682    8.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0084    8.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9270    9.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2672    9.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9575    3.1928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876    2.3827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3402    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7202    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3402    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3402    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1002    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6804    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0604    3.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0604    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4404    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4404    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0604    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6804    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0604    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4142    3.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7544    3.1666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1637    5.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5039    5.1606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4384    5.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7593    4.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    5.3402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3402    4.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    4.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225    6.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7627    6.1265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8137    7.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    8.2380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063    8.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3126    7.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4465    8.6082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    7.8383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017    8.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797    7.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8419    8.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1199    7.4595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3804   10.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7206   10.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472   15.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734   15.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   15.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   15.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472   12.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4734   12.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   12.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332   12.9281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    7.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804    7.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 36  2  0  0  0  0
  4 37  2  0  0  0  0
  5 42  2  0  0  0  0
  6 43  2  0  0  0  0
  7 48  1  0  0  0  0
  7 98  1  0  0  0  0
  8 49  1  0  0  0  0
  8 99  1  0  0  0  0
  9 48  2  0  0  0  0
 10 49  2  0  0  0  0
 11100  1  0  0  0  0
 11101  1  0  0  0  0
 12102  1  0  0  0  0
 12103  1  0  0  0  0
 13104  1  0  0  0  0
 13105  1  0  0  0  0
 14106  1  0  0  0  0
 14107  1  0  0  0  0
 15108  1  0  0  0  0
 15109  1  0  0  0  0
 16 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 76  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 17 77  1  0  0  0  0
 18 42  1  0  0  0  0
 18 86  1  0  0  0  0
 19 43  1  0  0  0  0
 19 87  1  0  0  0  0
 20 94  1  0  0  0  0
 20 95  1  0  0  0  0
 21 96  1  0  0  0  0
 21 97  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 32 64  1  0  0  0  0
 32 65  1  0  0  0  0
 32 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 33 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
 35 75  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 18  1  0  0  0  0
 38 40  1  0  0  0  0
 38 78  1  6  0  0  0
 39 19  1  0  0  0  0
 39 41  1  0  0  0  0
 39 79  1  6  0  0  0
 40 80  1  0  0  0  0
 40 81  1  0  0  0  0
 40 82  1  0  0  0  0
 41 83  1  0  0  0  0
 41 84  1  0  0  0  0
 41 85  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 20  1  0  0  0  0
 44 46  1  0  0  0  0
 44 88  1  1  0  0  0
 45 21  1  0  0  0  0
 45 47  1  0  0  0  0
 45 89  1  1  0  0  0
 46 48  1  0  0  0  0
 46 90  1  0  0  0  0
 46 91  1  0  0  0  0
 47 49  1  0  0  0  0
 47 92  1  0  0  0  0
 47 93  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20055408

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
465

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
17

>  <PUBCHEM_CACTVS_HBOND_DONOR>
13

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABgAAAAAAAAAAAAAABIkAAAAAAAAAAAAAAAAAAAAAAAHgQQCAAADCjBwAQCCALAAggIAAGQGAAAAAAAABAAAIGIAAAAQBoAgCAUQAAGFgCgAAAnAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-3-amino-4-[[(1R)-1-methyl-2-oxo-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]-4-oxo-butanoic acid;pentahydrate

>  <PUBCHEM_IUPAC_CAS_NAME>
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethyl-3-thietanyl)amino]propan-2-yl]amino]butanoic acid;pentahydrate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-3-amino-4-oxo-4-[[(2<I>R</I>)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid;pentahydrate

>  <PUBCHEM_IUPAC_NAME>
(3S)-3-amino-4-oxo-4-[[(2R)-1-oxo-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid;pentahydrate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-3-azanyl-4-oxidanylidene-4-[[(2R)-1-oxidanylidene-1-[(2,2,4,4-tetramethylthietan-3-yl)amino]propan-2-yl]amino]butanoic acid;pentahydrate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-3-amino-4-keto-4-[[(1R)-2-keto-1-methyl-2-[(2,2,4,4-tetramethylthietan-3-yl)amino]ethyl]amino]butyric acid;pentahydrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C14H25N3O4S.5H2O/c2*1-7(16-11(21)8(15)6-9(18)19)10(20)17-12-13(2,3)22-14(12,4)5;;;;;/h2*7-8,12H,6,15H2,1-5H3,(H,16,21)(H,17,20)(H,18,19);5*1H2/t2*7-,8+;;;;;/m11...../s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NUFKRGBSZPCGQB-FLBSXDLDSA-N

>  <PUBCHEM_EXACT_MASS>
752.365978

>  <PUBCHEM_MOLECULAR_FORMULA>
C28H60N6O13S2

>  <PUBCHEM_MOLECULAR_WEIGHT>
752.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N.CC(C(=O)NC1C(SC1(C)C)(C)C)NC(=O)C(CC(=O)O)N.O.O.O.O.O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.C[C@H](C(=O)NC1C(SC1(C)C)(C)C)NC(=O)[C@H](CC(=O)O)N.O.O.O.O.O

>  <PUBCHEM_CACTVS_TPSA>
299

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
752.365978

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
49

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
7

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
38  18  5
39  19  5
44  20  6
45  21  6

$$$$
