CM9
  Mrv0541 02241213302D          

 27 28  0  0  0  0            999 V2000
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  -10.1391   -1.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1391   -2.4214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.4246   -2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4246   -3.6589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1391   -4.0714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  -10.8536   -2.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8536    2.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7102    0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5667    1.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2812    0.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  3  2  1  6  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  6 26  1  1  0  0  0
  8  9  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
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 14 15  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07569

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCSC)(NC(=O)[C@]1([H])CC[C@]([H])(C)CC1)C(=O)NC1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H27N3O2S/c1-13-3-5-14(6-4-13)17(22)21-16(9-12-24-2)18(23)20-15-7-10-19-11-8-15/h7-8,10-11,13-14,16H,3-6,9,12H2,1-2H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m0/s1

> <INCHI_KEY>
OCZKGSPGDOPDAI-LZWOXQAQSA-N

> <FORMULA>
C18H27N3O2S

> <MOLECULAR_WEIGHT>
349.491

> <EXACT_MASS>
349.182397813

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04104932259572305

> <JCHEM_AVERAGE_POLARIZABILITY>
39.04546730563891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-4-(methylsulfanyl)-N-(pyridin-4-yl)-2-{[(1s,4s)-4-methylcyclohexyl]formamido}butanamide

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.508714451333334

> <ALOGPS_LOGS>
-4.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.18130913759346

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.396322696240626

> <JCHEM_PKA_STRONGEST_BASIC>
5.631565381775527

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
98.90099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07569

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
CIS-4-METHYL-N-[(1S)-3-(METHYLSULFANYL)-1-(PYRIDIN-4-YLCARBAMOYL)PROPYL]CYCLOHEXANECARBOXAMIDE

$$$$