5467
  -OEChem-12221922013D

 46 46  0     0  0  0  0  0  0999 V2000
    4.1945    1.8223   -0.4124 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0080   -3.0712    0.4248 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580   -1.4151    1.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    1.4913   -1.3164 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2987    2.9247   -0.7341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6139    0.5397   -0.0221 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9096    0.5867    0.3397 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2220    0.2688   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2834    0.8662    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8478    1.9805    0.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5196   -0.0660   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2737    2.2798    0.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2904   -1.5642   -1.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1764   -0.6788    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2498   -0.5488    0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2461    0.3773   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055    0.4782    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7314   -1.9317    0.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8294   -0.8780   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0720   -2.0325   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    2.1720    1.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3259   -3.6014   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9785    0.6590   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.8070   -0.3970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.4795    1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3248    1.9575    0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318    2.4368    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    2.4941   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5611    0.0522   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4201    0.3919   -1.9900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491    1.2288   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3589    3.3360    0.7777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5682    1.6866    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    2.1136   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1273   -2.0245   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2382   -2.0397   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3870   -1.8119   -1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4788    1.4613    0.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734   -0.9806   -0.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5337   -3.0070   -0.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5125    1.3275    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0847    2.3426    1.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5082    3.0707    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3717   -2.8671   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418   -4.4789   -0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0439   -3.9107   -1.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13025

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCNC(=O)C1=CC(=CC=C1OC)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H24N2O4S/c1-5-17(6-2)10-9-16-15(18)13-11-12(22(4,19)20)7-8-14(13)21-3/h7-8,11H,5-6,9-10H2,1-4H3,(H,16,18)

> <INCHI_KEY>
JTVPZMFULRWINT-UHFFFAOYSA-N

> <FORMULA>
C15H24N2O4S

> <MOLECULAR_WEIGHT>
328.427

> <EXACT_MASS>
328.145677956

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9866688962025442

> <JCHEM_AVERAGE_POLARIZABILITY>
35.576526997408685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-5-methanesulfonyl-2-methoxybenzamide

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.46245988433333407

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.22363465634576

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.231479499713632

> <JCHEM_PKA_STRONGEST_BASIC>
8.869324627826513

> <JCHEM_POLAR_SURFACE_AREA>
75.71

> <JCHEM_REFRACTIVITY>
88.0162

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

$$$$