9900065
  -OEChem-05302104292D

 39 39  0     1  0  0  0  0  0999 V2000
    3.2784   -1.1640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -1.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726   -1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884    0.4322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905    1.0502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858   -0.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    0.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.7923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4374    0.1232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7431    0.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0826    0.0721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1316   -0.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8258   -0.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0858    0.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3948   -0.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2334    1.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5662    0.7296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546    0.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5086    1.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    2.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    1.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5173    1.0386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    0.4869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3372   -0.9788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1168   -1.1445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    1.6132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    1.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8298    1.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8802    1.2418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5858   -1.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7214    1.1646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9845   -0.4796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 38  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  2  0  0  0  0
  9  4  1  6  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
 12  5  1  1  0  0  0
  5 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  6  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 21  1  0  0  0  0
 10 16  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 18 37  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9900065

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
324

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAADSjBlgQvmBbJkgCoARX3fAAAgC2xEqABUYG4cAiCaBJA2SGUQAAMlgLQQCCcAQAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>,3<I>S</I>)-2-[[(2<I>S</I>)-2-amino-3-(1<I>H</I>-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_NAME>
(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methylpentanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S,3S)-2-[[(2S)-2-azanyl-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-pentanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S,3S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-methyl-valeric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20N4O3/c1-3-7(2)10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t7-,9-,10-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IDXZDKMBEXLFMB-HGNGGELXSA-N

> <PUBCHEM_XLOGP3>
-2.8

> <PUBCHEM_EXACT_MASS>
268.15354051

> <PUBCHEM_MOLECULAR_FORMULA>
C12H20N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
268.31

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C(C(=O)O)NC(=O)C(CC1=CN=CN1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.15354051

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  18  8
9  4  6
12  5  5
6  17  8
6  19  8
7  18  8
7  19  8
8  11  6

$$$$
