Mrv0541 08291400342D          

 22 22  0  0  1  0            999 V2000
   -4.6993    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1118    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6993    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    5.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    5.5243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8579    5.1118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    5.5243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.2868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7035    4.5285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.6993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  1  2  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  1  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  1  0  0  0
 14 10  2  0  0  0  0
 10 15  1  4  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  2  0  0  0  0
 19 12  1  0  0  0  0
  7 20  1  6  0  0  0
  8 21  1  1  0  0  0
  9 22  1  1  0  0  0
M  END
> <DATABASE_ID>
T3D4025

> <DATABASE_NAME>
t3db

> <SMILES>
[H][C@](N)(CCC(O)=N[C@@]([H])(C[C@]1([H])CC1=C)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1

> <INCHI_KEY>
UYDZYCPIQSRXKU-CIUDSAMLSA-N

> <FORMULA>
C12H18N2O5

> <MOLECULAR_WEIGHT>
270.2817

> <EXACT_MASS>
270.121571696

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
27.050369871299758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[(1S)-1-carboxy-2-[(1S)-2-methylidenecyclopropyl]ethyl]-C-hydroxycarbonimidoyl}butanoic acid

> <ALOGPS_LOGP>
-2.72

> <JCHEM_LOGP>
-2.2518493164497295

> <ALOGPS_LOGS>
-2.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.977962408398008

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8829226448789274

> <JCHEM_PKA_STRONGEST_BASIC>
9.536164896348602

> <JCHEM_POLAR_SURFACE_AREA>
133.21

> <JCHEM_REFRACTIVITY>
65.30430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hypoglycin B

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4025

> <NAME>
Hypoglycin B

> <CAS>
502-37-4

> <SYNONYMS>
Hypoglycin b; Hypoglycine b; L-gamma-Glutamyl-L-hypoglycin

> <TYPES>
Organic Compound; Amine; Food Toxin; Plant Toxin; Natural Compound

$$$$