Mrv1652311181923012D          

 20 19  0  0  0  0            999 V2000
 9987.1991 9988.6933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9987.1991 9987.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4847 9987.4556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7702 9987.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0556 9987.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.3412 9987.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9985.0556 9986.6306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9137 9987.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9137 9989.1058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6278 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3435 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.0572 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7708 9989.1058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9991.4866 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2003 9989.1058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4866 9987.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7708 9989.9308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6278 9987.8692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4847 9989.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7702 9988.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023755

> <DATABASE_NAME>
foodb

> <SMILES>
CC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H19N3O6/c1-2-7(10(18)13-5-9(16)17)14-8(15)4-3-6(12)11(19)20/h6-7H,2-5,12H2,1H3,(H,13,18)(H,14,15)(H,16,17)(H,19,20)/t6-,7-/m0/s1

> <INCHI_KEY>
JCMUOFQHZLPHQP-BQBZGAKWSA-N

> <FORMULA>
C11H19N3O6

> <MOLECULAR_WEIGHT>
289.2851

> <EXACT_MASS>
289.127385355

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
28.0975558107912

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-[(carboxymethyl)carbamoyl]propyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-3.11

> <JCHEM_LOGP>
-4.402764575832659

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.849666180788045

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.042665788010069

> <JCHEM_PKA_STRONGEST_BASIC>
9.31165989803944

> <JCHEM_POLAR_SURFACE_AREA>
158.82

> <JCHEM_REFRACTIVITY>
65.9126

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ophthalmic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023755

> <GENERIC_NAME>
Ophthalmic acid

$$$$