Mrv1652304062013472D          

 19 19  0  0  0  0            999 V2000
 9999.289410000.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.004010000.3519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.718410000.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.433210000.3519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
10002.147210000.7644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.861410000.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.575410000.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.291610000.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.575410001.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.147210001.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.861410002.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.433210002.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.718410001.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0040 9999.5269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.903410000.8462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.236110000.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4910 9999.5765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3160 9999.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.571010000.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  6  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 18 19  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
  1 19  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063918

> <DATABASE_NAME>
bmdb

> <SMILES>
N[C@@H](CC1=CNC=N1)C(=O)N[C@@H](CC(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O5/c11-6(1-5-3-12-4-13-5)9(17)14-7(10(18)19)2-8(15)16/h3-4,6-7H,1-2,11H2,(H,12,13)(H,14,17)(H,15,16)(H,18,19)/t6-,7-/m0/s1

> <INCHI_KEY>
MDCTVRUPVLZSPG-BQBZGAKWSA-N

> <FORMULA>
C10H14N4O5

> <MOLECULAR_WEIGHT>
270.245

> <EXACT_MASS>
270.096419567

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
25.10916807901133

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]butanedioic acid

> <ALOGPS_LOGP>
-3.10

> <JCHEM_LOGP>
-5.551323358153725

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.848226837747603

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1192219689779477

> <JCHEM_PKA_STRONGEST_BASIC>
7.838975275848857

> <JCHEM_POLAR_SURFACE_AREA>
158.4

> <JCHEM_REFRACTIVITY>
60.8261

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.91e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2S)-2-amino-3-(1H-imidazol-4-yl)propanamido]butanedioic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063918

> <GENERIC_NAME>
Histidylaspartic acid

$$$$