Mrv1718009231819572D          

 31 33  0  0  0  0            999 V2000
   -3.5220    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5220   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074   -0.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0928    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8074    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366   -0.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    2.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6657    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9513    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9412   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6558   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6559   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -1.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3671    0.8297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6567    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3673    1.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    0.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7436    0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1459    0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8468    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5485    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2498    0.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5486   -0.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  8 18  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01403

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(CCCCOCC(O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)

> <INCHI_KEY>
OJQMKCBWYCWFPU-UHFFFAOYSA-N

> <FORMULA>
C25H29N3O3

> <MOLECULAR_WEIGHT>
419.525

> <EXACT_MASS>
419.220891806

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.97842024041209

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetic acid

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
5.0882669153333335

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4677822877246207

> <JCHEM_PKA_STRONGEST_BASIC>
1.3772711307368621

> <JCHEM_POLAR_SURFACE_AREA>
75.55000000000001

> <JCHEM_REFRACTIVITY>
121.8202

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]butoxy}acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01403

> <NAME>
ACT-333679

> <UNII>
E9PC7N0DID

$$$$