MPE
  Mrv0541 02231216572D          

 19 20  0  0  0  0            999 V2000
   -0.6787    1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    0.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7503    1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0358    0.0742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7503   -0.3383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4647    0.0742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -0.3383    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6787   -0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7649   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719   -1.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9844   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -0.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4324   -0.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6873    0.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    0.3661    0.0000 H   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
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4 10  1  0  0  0  0
  4 19  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  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 15  2  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03455

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NOCCS)(C(O)=O)C1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2O3S/c15-12(16)11(14-17-5-6-18)9-7-13-10-4-2-1-3-8(9)10/h1-4,7,11,13-14,18H,5-6H2,(H,15,16)/t11-/m1/s1

> <INCHI_KEY>
FJAWIBGKKKXXAL-LLVKDONJSA-N

> <FORMULA>
C12H14N2O3S

> <MOLECULAR_WEIGHT>
266.316

> <EXACT_MASS>
266.072513014

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9995740173627087

> <JCHEM_AVERAGE_POLARIZABILITY>
27.265877072254604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(1H-indol-3-yl)-2-[(2-sulfanylethoxy)amino]acetic acid

> <ALOGPS_LOGP>
1.27

> <JCHEM_LOGP>
1.5469856223520784

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.948529496742305

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.293250257918147

> <JCHEM_PKA_STRONGEST_BASIC>
2.443525831071116

> <JCHEM_POLAR_SURFACE_AREA>
74.35

> <JCHEM_REFRACTIVITY>
80.6624

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03455

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02219

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1H-indol-3-yl)-(2-mercapto-ethoxyimino)-acetic acid

$$$$