BAT
  Mrv0541 02231217152D          

 35 36  0  0  0  0            999 V2000
   -1.2822   -0.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0841   -1.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0749   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4620   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1130   -1.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7961   -0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5673    0.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6878    0.0648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8859    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2730    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049   -0.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920    0.1792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6901   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0865    0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8791    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4736    1.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662    0.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644    0.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699   -0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0772   -0.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915   -1.5369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.4080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828   -0.8505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6786   -1.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -2.3378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3030   -0.9649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0957   -1.1937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694   -0.8505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    0.1541    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7030   -0.9121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2488    0.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0530    0.0172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  8  1  0  0  0  0
  1 33  1  6  0  0  0
  2 24  1  0  0  0  0
  2 27  2  0  0  0  0
  3 31  1  0  0  0  0
  4  5  2  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  6  0  0  0
  8 34  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 25  1  0  0  0  0
 13 29  2  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  6  0  0  0
 14 35  1  6  0  0  0
 15 26  1  0  0  0  0
 15 30  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03880

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)[C@]([H])(CSC1=CC=CS1)C(=O)NO)C(=O)NC

> <INCHI_IDENTIFIER>
InChI=1S/C23H31N3O4S2/c1-15(2)12-17(18(22(28)26-30)14-32-20-10-7-11-31-20)21(27)25-19(23(29)24-3)13-16-8-5-4-6-9-16/h4-11,15,17-19,30H,12-14H2,1-3H3,(H,24,29)(H,25,27)(H,26,28)/t17-,18+,19+/m1/s1

> <INCHI_KEY>
XFILPEOLDIKJHX-QYZOEREBSA-N

> <FORMULA>
C23H31N3O4S2

> <MOLECULAR_WEIGHT>
477.64

> <EXACT_MASS>
477.175597875

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013739882696532936

> <JCHEM_AVERAGE_POLARIZABILITY>
49.786603437325454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3S)-N'-hydroxy-N-[(1S)-1-(methylcarbamoyl)-2-phenylethyl]-2-(2-methylpropyl)-3-[(thiophen-2-ylsulfanyl)methyl]butanediamide

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.271991323666667

> <ALOGPS_LOGS>
-5.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.587941919434046

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.856090760115586

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9496916634537066

> <JCHEM_POLAR_SURFACE_AREA>
107.53

> <JCHEM_REFRACTIVITY>
127.30389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03880

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00627

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Batimastat

> <SYNONYMS>
Batimastat

$$$$