Mrv1909 12152020022D          

 42 48  0  0  1  0            999 V2000
    7.9073    3.7623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1023    4.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2977    4.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3075    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    2.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9045    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    2.5617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3837    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0940    3.8966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8786    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5931    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    3.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    4.1560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9073    3.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9073    2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5523    2.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3566    2.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146    3.2292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3566    3.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5523    3.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7541    4.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    4.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3264    4.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    5.3650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4352    5.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5797    5.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    6.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    5.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9651    6.0095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    5.5811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3752    5.1527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418    4.8761    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    6.2862    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366    6.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551    6.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786    7.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    6.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9740    3.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418    3.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2959    3.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 13  1  0  0  0  0
 10 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  0  0  0  0
 18 14  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 29 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16343

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC(F)=C2N=C(SC2=C1)N1[C@H]2CC[C@@H]1C[C@@H](C2)OCC1=C(ON=C1C1=C(OC(F)(F)F)C=CC=C1)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H25F4N3O5S/c30-21-9-15(27(37)38)10-23-25(21)34-28(42-23)36-16-7-8-17(36)12-18(11-16)39-13-20-24(35-41-26(20)14-5-6-14)19-3-1-2-4-22(19)40-29(31,32)33/h1-4,9-10,14,16-18H,5-8,11-13H2,(H,37,38)/t16-,17+,18+

> <INCHI_KEY>
VYLOOGHLKSNNEK-PIIMJCKOSA-N

> <FORMULA>
C29H25F4N3O5S

> <MOLECULAR_WEIGHT>
603.59

> <EXACT_MASS>
603.145104743

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996232279523245

> <JCHEM_AVERAGE_POLARIZABILITY>
57.00643575177154

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,3R,5S)-3-({5-cyclopropyl-3-[2-(trifluoromethoxy)phenyl]-1,2-oxazol-4-yl}methoxy)-8-azabicyclo[3.2.1]octan-8-yl]-4-fluoro-1,3-benzothiazole-6-carboxylic acid

> <ALOGPS_LOGP>
5.36

> <JCHEM_LOGP>
7.369104609000002

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5762672497313237

> <JCHEM_PKA_STRONGEST_BASIC>
0.7744884955091349

> <JCHEM_POLAR_SURFACE_AREA>
97.92

> <JCHEM_REFRACTIVITY>
140.0923

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
revaprazan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16343

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tropifexor

> <SYNONYMS>
Tropifexor

$$$$