Mrv0541 05041407202D          

 32 36  0  0  1  0            999 V2000
    3.6730    0.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8779    4.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    4.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6625    4.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    3.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340    3.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2854    1.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1361    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6844    2.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1291    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -0.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2529    1.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9935    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8540    2.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7942    0.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599    1.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2209    3.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    2.2508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7472    1.9733    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8404    1.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6610    2.7938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461    2.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6210    2.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    1.9921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4617    0.7358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    2.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1761    1.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0492   -0.5337    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1458    1.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7040    1.1494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12 11  1  0  0  0  0
 17  1  1  0  0  0  0
 17 13  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 13  2  0  0  0  0
 20 22  1  1  0  0  0
 23 15  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  2  0  0  0  0
 25  7  1  0  0  0  0
 25  8  1  0  0  0  0
 19 25  1  1  0  0  0
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 26 10  1  0  0  0  0
 26 21  1  0  0  0  0
 27 11  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 18  1  0  0  0  0
 28 21  1  0  0  0  0
 28 24  1  0  0  0  0
 29 22  2  0  0  0  0
 30 12  1  0  0  0  0
 30 16  1  0  0  0  0
 19 31  1  6  0  0  0
 20 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DB11950

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CN[C@@]([H])(C1)C(=O)N1CCSC1)N1CCN(CC1)C1=CC(C)=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N6OS/c1-17-13-21(28(24-17)18-5-3-2-4-6-18)26-9-7-25(8-10-26)19-14-20(23-15-19)22(29)27-11-12-30-16-27/h2-6,13,19-20,23H,7-12,14-16H2,1H3/t19-,20-/m0/s1

> <INCHI_KEY>
WGRQANOPCQRCME-PMACEKPBSA-N

> <FORMULA>
C22H30N6OS

> <MOLECULAR_WEIGHT>
426.578

> <EXACT_MASS>
426.220180302

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9989756957056667

> <JCHEM_AVERAGE_POLARIZABILITY>
46.91289209146044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-4-[(3S,5S)-5-(1,3-thiazolidine-3-carbonyl)pyrrolidin-3-yl]piperazine

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.4152378159999996

> <ALOGPS_LOGS>
-2.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.37613095346938

> <JCHEM_POLAR_SURFACE_AREA>
56.64000000000001

> <JCHEM_REFRACTIVITY>
121.78049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11950

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Teneligliptin

> <SYNONYMS>
Teneligliptin

$$$$