4NH
  Mrv0541 02241213132D          

 28 29  0  0  0  0            999 V2000
   -2.3842    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.3080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1395    0.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8539    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    0.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5684    1.3080    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    0.0705    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125    0.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8375   -0.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -0.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184   -1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0040   -1.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895   -1.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -1.5795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329   -2.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1474   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8618   -3.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -3.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763   -4.4670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    1.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    1.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4250    2.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    2.9580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3236    2.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    1.8919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  1  0  0  0  0
  3 23  1  6  0  0  0
  3 28  1  1  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07121

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CCN)C=C1)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1

> <INCHI_KEY>
AANXPIMDONQTQF-HNNXBMFYSA-N

> <FORMULA>
C17H23N3O5S2

> <MOLECULAR_WEIGHT>
413.512

> <EXACT_MASS>
413.107912241

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9718433045179683

> <JCHEM_AVERAGE_POLARIZABILITY>
41.51282710065207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-4-{4-[(4-aminobut-2-yn-1-yl)oxy]benzenesulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
-0.20713268118495667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.726376102810004

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.453162572212744

> <JCHEM_PKA_STRONGEST_BASIC>
9.063108678267906

> <JCHEM_POLAR_SURFACE_AREA>
121.96

> <JCHEM_REFRACTIVITY>
104.7639

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07121

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE

$$$$