Mrv1652304062013282D          

 23 24  0  0  0  0            999 V2000
    0.7732   -0.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509   -0.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    0.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413    1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4636    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795   -0.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0659    1.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7159    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8972    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8761    1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4161    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    2.7591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2263    1.6678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7664    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4963    3.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5765    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8465    1.3559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166    2.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9267    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4668    3.2269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1968    1.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0063805

> <DATABASE_NAME>
bmdb

> <SMILES>
NC(CC(N)=O)C(=O)NC(CC1=CNC2=CC=CC=C12)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N4O4/c16-10(6-13(17)20)14(21)19-12(15(22)23)5-8-7-18-11-4-2-1-3-9(8)11/h1-4,7,10,12,18H,5-6,16H2,(H2,17,20)(H,19,21)(H,22,23)

> <INCHI_KEY>
RGGVDKVXLBOLNS-UHFFFAOYSA-N

> <FORMULA>
C15H18N4O4

> <MOLECULAR_WEIGHT>
318.3278

> <EXACT_MASS>
318.132805084

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
31.99641776118913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-(1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-3.0738653765683166

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.467963760316657

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6979241051342835

> <JCHEM_PKA_STRONGEST_BASIC>
7.346794340443654

> <JCHEM_POLAR_SURFACE_AREA>
151.3

> <JCHEM_REFRACTIVITY>
81.3578

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-amino-3-carbamoylpropanamido)-3-(1H-indol-3-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0063805

> <GENERIC_NAME>
Asparaginyl-Tryptophan

$$$$