447066
  -OEChem-10051720163D

 32 33  0     1  0  0  0  0  0999 V2000
   -3.4400   -3.0217   -0.1791 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -0.1005   -0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    3.3488   -1.0037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3234    3.2080    1.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -1.1281   -1.9787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6228    0.8979    0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    0.3572   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2543   -0.1800    0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    1.3768   -0.4697 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9799   -1.1095   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3894   -0.2452   -2.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131    0.0361    1.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0507   -1.8366   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1654    2.7171   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.6846    1.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3881   -1.6060    1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4464   -0.4899    0.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3659   -1.5398    0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.6148   -1.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -0.1269   -2.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -1.7100   -2.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0767    0.7489    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3031    1.6343    0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6011   -2.5541   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629   -0.5224    2.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2148   -2.1547    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9627   -0.8814    1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0522    0.3802    1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8545   -1.1420   -0.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1382   -1.8315    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8902    4.2117   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0005   -3.3542    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 32  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 31  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03455

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FJAWIBGKKKXXAL-LLVKDONJSA-N/SDF?record_type=3d

> <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

$$$$