5221296
  -OEChem-10051719593D

 29 28  0     0  0  0  0  0  0999 V2000
    2.9845   -0.1903    0.0519 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185   -1.5248   -0.4830 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1441    0.4867   -0.5267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8615   -0.0715    1.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1981    0.3907    0.0133 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9094    1.0062   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3558   -1.0147   -0.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977    0.2053   -0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1462    0.3261    1.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3812    1.2454   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    0.7618   -0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -1.6209   -0.0227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743    1.0252   -1.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    2.0386   -0.1470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3576   -0.9513   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5273   -1.6429   -0.2166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    0.1767    1.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -0.8297   -0.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7357    1.2700    1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1603    0.2131    1.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5306   -0.5200    1.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4957    1.1637   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    0.9284    0.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1665    2.2832   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7659    1.7930   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6622    0.7478   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7162   -2.6473   -0.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750   -1.7029    1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5368   -1.1091   -0.3766 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 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <DATABASE_ID>
DB02618

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[N+](C)(C)CCCS([O-])(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO3S/c1-4-8(2,3)6-5-7-12(9,10)11/h4-7H2,1-3H3

> <INCHI_KEY>
NNCRHRDBFDCWPA-UHFFFAOYSA-N

> <FORMULA>
C7H17NO3S

> <MOLECULAR_WEIGHT>
195.28

> <EXACT_MASS>
195.092914105

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3414727995098019e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
20.474268617680625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(ethyldimethylazaniumyl)propane-1-sulfonate

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-4.535108751805079

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.8724181215895602

> <JCHEM_POLAR_SURFACE_AREA>
57.199999999999996

> <JCHEM_REFRACTIVITY>
59.08030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$