44582375
  -OEChem-10271711073D

 44 46  0     1  0  0  0  0  0999 V2000
   -2.5295    2.0248    0.2545 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6108   -0.2780    0.6578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833    0.6089    1.1563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2369    2.2386    1.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2785    3.0118   -0.4990 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772    0.2919   -0.5013 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.1051    0.8952   -0.9001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0794    1.6603   -0.5741 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    0.2376   -0.6394 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0639   -1.1436   -1.0367 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2269    0.0513    0.7657 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3165   -2.0668    0.1618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    1.1779   -0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5819   -0.8841   -1.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940   -1.1427    1.3581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613    1.0096   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825    0.4810    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147   -0.4838    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2209    0.2264   -0.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7241   -1.9579   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855   -1.7032    1.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8916   -0.9932   -1.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414   -3.2618   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3997    0.5677   -1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492   -1.5482   -1.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1430    0.9400    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5196   -2.7996    0.3206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2455   -2.6266   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3955    1.6738   -1.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    1.9558    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -0.6716   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -1.7380   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5181   -0.8433    1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0591   -1.6359    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0607    0.4864    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0287    1.2448   -1.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    1.9922   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5640   -0.3098    1.9847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    0.9618   -1.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7474   -2.4468    1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5424   -1.1798   -1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8650   -4.0663    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985   -3.5487   -1.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4151   -3.1930    0.3522 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  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  3 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8 16  1  0  0  0  0
  8 37  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00203

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(O)CC[C@@]2([H])CN(C[C@@]12[H])N=C(O)NS(=O)(=O)C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4S/c1-10-2-5-12(6-3-10)23(21,22)17-15(20)16-18-8-11-4-7-14(19)13(11)9-18/h2-3,5-6,11,13-14,19H,4,7-9H2,1H3,(H2,16,17,20)/t11-,13+,14+/m0/s1

> <INCHI_KEY>
VUUZEWXIRFGRFE-IACUBPJLSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125277342

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78175442442651

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(3aS,4R,6aR)-4-hydroxy-octahydrocyclopenta[c]pyrrol-2-yl]-N-(4-methylbenzenesulfonyl)carbamimidic acid

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
1.208083412666666

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.19100857247317

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3663420834728783

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4338258879428585

> <JCHEM_POLAR_SURFACE_AREA>
102.22999999999999

> <JCHEM_REFRACTIVITY>
85.96849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(3aS,4R,6aR)-4-hydroxy-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-N-(4-methylbenzenesulfonyl)carbamimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$