Mrv0541 05031419322D          

 20 20  0  0  1  0            999 V2000
    1.6484    2.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    2.6153    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2005    3.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0210    3.2191    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9631    3.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3565    2.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    1.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5059    3.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    3.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6776    2.6153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    3.8528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.3792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8716    1.7980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803    2.6153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486    3.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9379    2.2040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5360    2.5517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  8  6  1  0  0  0  0
  3  9  1  1  0  0  0
  6 10  1  1  0  0  0
 11  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  2  0  0  0  0
 15  8  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17  2  1  0  0  0  0
  5 17  1  1  0  0  0
  3 18  1  1  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB01974

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CS[C@@]1([H])NOC(=C1)[C@]([H])(N)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O5S/c9-3(7(12)13)2-17-5-1-4(16-11-5)6(10)8(14)15/h1,3,5-6,11H,2,9-10H2,(H,12,13)(H,14,15)/t3-,5+,6-/m0/s1

> <INCHI_KEY>
BKLXHXYNMPKLBR-LFRDXLMFSA-N

> <FORMULA>
C8H13N3O5S

> <MOLECULAR_WEIGHT>
263.271

> <EXACT_MASS>
263.057591231

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13219913335315936

> <JCHEM_AVERAGE_POLARIZABILITY>
24.77621666060518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-{[(3R)-5-[(S)-amino(carboxy)methyl]-2,3-dihydro-1,2-oxazol-3-yl]sulfanyl}propanoic acid

> <ALOGPS_LOGP>
-4.08

> <JCHEM_LOGP>
-6.2978325438862015

> <ALOGPS_LOGS>
-1.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
1.7054039241056873

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.9645270315151299

> <JCHEM_PKA_STRONGEST_BASIC>
9.135903670105717

> <JCHEM_POLAR_SURFACE_AREA>
147.89999999999998

> <JCHEM_REFRACTIVITY>
70.272

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01974

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-Amino-3-[5-(Amino-Carboxy-Methyl)-2,3-Dihydro-Isoxazol-3-Ylsulfanyl]-Propionic Acid

$$$$