677
  Mrv0541 02241213162D          

 29 32  0  0  0  0            999 V2000
    4.5547   -0.9634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7477   -0.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    0.9489    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506   -2.1896    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1337   -0.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3268   -0.2773    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7747   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    0.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6239    1.1204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2872    0.0657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6997   -1.2038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1122    0.0657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712    0.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671   -0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1741   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7261   -0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5331   -0.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.6204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3616   -1.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7046    0.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072   -0.8327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  9  2  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 28  1  6  0  0  0
 12 10  1  0  0  0  0
 12 29  1  1  0  0  0
 12 13  1  6  0  0  0
 14 12  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 16 17  2  0  0  0  0
 18 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 23  2  0  0  0  0
 21 17  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 27  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07193

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CN2C(C[C@]1([H])C1=C(F)C=C(F)C(F)=C1)=NC1=CC(=CC=C21)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16F3N3O2S/c1-27(25,26)9-2-3-17-16(4-9)23-18-6-11(15(22)8-24(17)18)10-5-13(20)14(21)7-12(10)19/h2-5,7,11,15H,6,8,22H2,1H3/t11-,15+/m1/s1

> <INCHI_KEY>
HJJAYSSCWGUPKO-ABAIWWIYSA-N

> <FORMULA>
C18H16F3N3O2S

> <MOLECULAR_WEIGHT>
395.399

> <EXACT_MASS>
395.091532076

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990155450093148

> <JCHEM_AVERAGE_POLARIZABILITY>
37.979079666358956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(11R,12R)-5-methanesulfonyl-11-(2,4,5-trifluorophenyl)-1,8-diazatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,8-tetraen-12-amine

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.8632221709999994

> <ALOGPS_LOGS>
-4.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.173943707070027

> <JCHEM_PKA_STRONGEST_BASIC>
9.71424681491581

> <JCHEM_POLAR_SURFACE_AREA>
77.98

> <JCHEM_REFRACTIVITY>
94.04059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07193

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine

$$$$