MSD
  Mrv0541 02241213562D          

 29 31  0  0  0  0            999 V2000
   -1.1983    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    3.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4838    2.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2306    0.7750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596   -0.0500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0721   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -0.7644    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5326   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -2.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -2.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8963   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819    0.0606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3253   -1.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6108    0.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -2.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9128    3.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272    4.0750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2471   -3.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    0.1012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8342   -0.3515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 29  1  1  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08212

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(C[C@]1([H])C1=C(OC)C=CC(C(C)=O)=C1O)NC(=S)NC1=NC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N4O3S/c1-10(24)12-4-5-15(26-2)17(18(12)25)13-7-14(13)22-19(27)23-16-6-3-11(8-20)9-21-16/h3-6,9,13-14,25H,7H2,1-2H3,(H2,21,22,23,27)/t13-,14+/m0/s1

> <INCHI_KEY>
FSRLCMRWYUJTNT-UONOGXRCSA-N

> <FORMULA>
C19H18N4O3S

> <MOLECULAR_WEIGHT>
382.436

> <EXACT_MASS>
382.109961152

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01362589362471196

> <JCHEM_AVERAGE_POLARIZABILITY>
38.65250757275238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R)-2-(3-acetyl-2-hydroxy-6-methoxyphenyl)cyclopropyl]-1-(5-cyanopyridin-2-yl)thiourea

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.934589858

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.09635760256036

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.859701961438375

> <JCHEM_PKA_STRONGEST_BASIC>
-0.852910162576944

> <JCHEM_POLAR_SURFACE_AREA>
107.27000000000001

> <JCHEM_REFRACTIVITY>
106.9882

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08212

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-(3-ACETYL-2-HYDROXY-6-METHOXY-PHENYL)-CYCLOPROPYL]-3-(5-CYANO-PYRIDIN-2-YL)-THIOUREA

$$$$