AO5
  Mrv0541 02241213232D          

 25 25  0  0  0  0            999 V2000
   -4.3361    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3361   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    0.6757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9072    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783    0.2632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4783   -0.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7638    0.6757    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7638    1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0493   -0.5618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6651    0.6757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    0.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0941    1.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    0.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375    0.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2375   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -0.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086   -0.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230   -1.7993    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9840   -0.0288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.9677    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  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 24  1  1  0  0  0
  9 10  1  6  0  0  0
  9 11  1  0  0  0  0
  9 25  1  1  0  0  0
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 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07377

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](N)(CCSC(C)C)[C@]([H])(O)C(=O)NNC(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H22ClN3O3S/c1-9(2)23-7-6-12(17)13(20)15(22)19-18-14(21)10-4-3-5-11(16)8-10/h3-5,8-9,12-13,20H,6-7,17H2,1-2H3,(H,18,21)(H,19,22)/t12-,13+/m1/s1

> <INCHI_KEY>
BYBVYIPUGPZRSX-OLZOCXBDSA-N

> <FORMULA>
C15H22ClN3O3S

> <MOLECULAR_WEIGHT>
359.871

> <EXACT_MASS>
359.107039982

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9568836426904703

> <JCHEM_AVERAGE_POLARIZABILITY>
37.092492046035986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(2S,3R)-3-amino-2-hydroxy-5-(propan-2-ylsulfanyl)pentanoyl]-3-chlorobenzohydrazide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
0.8293075415036247

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.56150329213099

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.426153746806554

> <JCHEM_PKA_STRONGEST_BASIC>
8.393784133164743

> <JCHEM_POLAR_SURFACE_AREA>
104.44999999999999

> <JCHEM_REFRACTIVITY>
92.9777

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07377

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N'-((2S,3R)-3-AMINO-2-HYDROXY-5-(ISOPROPYLSULFANYL)PENTANOYL)-N-3-CHLOROBENZOYL HYDRAZIDE

$$$$