Mrv0541 02231220282D          

 17 17  0  0  1  0            999 V2000
   18.8281   -6.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309   -8.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1719   -9.9825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2142   -6.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9567   -8.9027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9171   -7.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4691   -7.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1719   -8.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6871   -9.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2761   -7.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9567   -9.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9171  -10.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5732   -6.0239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8084   -3.6700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5113   -5.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7662   -5.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0633   -4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7  4  1  6  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0005769

> <DATABASE_NAME>
bmdb

> <SMILES>
CN1C=NC(C[C@H](NC(=O)CCN)C(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16N4O3/c1-14-5-7(12-6-14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1

> <INCHI_KEY>
SLRNWACWRVGMKD-QMMMGPOBSA-N

> <FORMULA>
C10H16N4O3

> <MOLECULAR_WEIGHT>
240.259

> <EXACT_MASS>
240.122240398

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
24.725935365985453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-(3-aminopropanamido)-3-(1-methyl-1H-imidazol-4-yl)propanoic acid

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-3.949926943537682

> <ALOGPS_LOGS>
-1.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.733044230540045

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4328050274915736

> <JCHEM_PKA_STRONGEST_BASIC>
9.12504709893975

> <JCHEM_POLAR_SURFACE_AREA>
110.24

> <JCHEM_REFRACTIVITY>
59.892900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-(3-aminopropanamido)-3-(1-methylimidazol-4-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0005769

> <GENERIC_NAME>
Balenine

> <SYNONYMS>
Beta-alanyl-n tau-methyl histidine; N(beta)-Alanyl-1-methyl-histidine; N-beta-Ala-1-methyl-his; Nbeta-Alanyl-1-methyl-histidine; Nbeta-Alanyl-1-methyl-L-histidine; Ophidine

$$$$