44582376
  -OEChem-10271711073D

 44 46  0     1  0  0  0  0  0999 V2000
    1.7736   -2.2936    0.2382 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014   -0.6780    1.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4936   -2.4847    1.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -3.3358   -0.5293 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4528    2.4389    0.0838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -0.1890   -0.4220 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.8821   -0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401   -1.8161   -0.5613 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809    1.3791   -0.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2408    0.0536   -0.5004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7520    2.3386    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7671    0.2981    0.9189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1251    1.0083   -1.2322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.9828   -0.5776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9393    1.4491    1.4643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7344   -1.0785    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7424   -0.8213    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5780   -0.6346   -0.9969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    0.1522    1.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    1.4996   -0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    0.5258   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4405    1.3127    0.9961 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0958    2.7404   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0502    1.7981   -1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0634   -0.2358   -1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9161    3.0344    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6593    2.9369    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8189    0.6062    0.8635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7182   -0.5883    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.7879   -2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    1.8120   -0.9817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023   -1.7574    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1476   -1.4742   -1.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9735    1.0915    1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4451    1.9701    2.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7544   -1.2363   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2171   -2.1403   -1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -1.3778   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    0.0304    1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9916    0.6614   -1.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3776    2.0625    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7495    3.5161    0.4742 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    3.1480   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9558    3.2658   -0.0095 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  5 23  1  0  0  0  0
  5 44  1  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
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  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
M  END
> <DATABASE_ID>
DBMET00204

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CCC[C@]1([H])CN(C2)N=C(O)NS(=O)(=O)C1=CC=C(CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H21N3O4S/c19-10-11-4-6-14(7-5-11)23(21,22)17-15(20)16-18-8-12-2-1-3-13(12)9-18/h4-7,12-13,19H,1-3,8-10H2,(H2,16,17,20)/t12-,13+

> <INCHI_KEY>
IHCHVBQHVIUSTM-BETUJISGSA-N

> <FORMULA>
C15H21N3O4S

> <MOLECULAR_WEIGHT>
339.41

> <EXACT_MASS>
339.125277342

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75358579653697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.57

> <JCHEM_LOGP>
1.2724740559999996

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.946459307267274

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3077993522416964

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4356037548623717

> <JCHEM_POLAR_SURFACE_AREA>
102.22999999999999

> <JCHEM_REFRACTIVITY>
86.17249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.17e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$