73094
  -OEChem-10051721243D

 42 42  0     1  0  0  0  0  0999 V2000
    0.3991    3.9132    0.1372 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -2.1487    0.0089 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3945   -2.6480   -1.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7888   -3.0743    1.1120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2293    1.3778    1.4669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6093   -1.0404    0.4079 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2463   -0.1599    0.0217 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8776    0.1140   -0.4785 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3162    0.0546   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3848    0.0805    0.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160   -0.0289   -0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.3946    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9196   -0.0671    0.6180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0475   -1.1123   -0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988    2.6813   -0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -0.4982   -1.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -0.9344    1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2895    0.5101   -0.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    0.3194   -1.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095   -0.1167    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.3832   -0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2173    0.0883   -1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4403   -0.8657   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973    0.8889   -1.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2985    1.0067    0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2206   -0.7486    0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9959    0.8186   -1.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8875   -0.9349   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9646   -0.9893    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7656   -0.9279    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8659    0.8348    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255    3.0505   -0.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    2.5105   -1.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8475   -0.6393   -2.1273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4958   -1.4068    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9512   -0.1224    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4115    0.6498   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8279    0.7996   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854    0.0241    2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    0.7917   -0.3583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636    1.8610    0.8684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3881    2.1863   -0.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08603

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCCN)(NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1

> <INCHI_KEY>
RDFCSSHDJSZMTQ-ZDUSSCGKSA-N

> <FORMULA>
C14H21ClN2O3S

> <MOLECULAR_WEIGHT>
332.846

> <EXACT_MASS>
332.096140945

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9983151180964209

> <JCHEM_AVERAGE_POLARIZABILITY>
34.05600858897273

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
0.82

> <JCHEM_LOGP>
1.5618002152320143

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.478199749839655

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.869845359309165

> <JCHEM_PKA_STRONGEST_BASIC>
10.471906904681076

> <JCHEM_POLAR_SURFACE_AREA>
89.26

> <JCHEM_REFRACTIVITY>
84.3488

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$