1646
  -OEChem-10061700063D

 17 16  0     0  0  0  0  0  0999 V2000
    1.5211    0.1519   -0.0164 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.1245    0.2091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905    1.0086    1.1536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7334    0.6755   -1.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6415    0.3660   -0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.2137   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0053   -0.7334    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5134   -0.5579    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    0.8784    0.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1432    0.8576   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0185   -1.3990   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0166   -1.3392    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -1.2094   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5759   -1.1920    0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5111   -0.1629   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6097    0.9423   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.5170    1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06527

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H9NO3S/c4-2-1-3-8(5,6)7/h1-4H2,(H,5,6,7)

> <INCHI_KEY>
SNKZJIOFVMKAOJ-UHFFFAOYSA-N

> <FORMULA>
C3H9NO3S

> <MOLECULAR_WEIGHT>
139.173

> <EXACT_MASS>
139.030313849

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006450492584172407

> <JCHEM_AVERAGE_POLARIZABILITY>
12.840656387901008

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-aminopropane-1-sulfonic acid

> <ALOGPS_LOGP>
-2.01

> <JCHEM_LOGP>
-2.554727512619611

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9934413882302816

> <JCHEM_PKA_STRONGEST_BASIC>
10.190124695691999

> <JCHEM_POLAR_SURFACE_AREA>
80.39

> <JCHEM_REFRACTIVITY>
29.470500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.39e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$