9931891
  -OEChem-09231819573D

 60 62  0     1  0  0  0  0  0999 V2000
    4.6754    1.2234    0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8181    4.4715    1.7364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    3.6354    0.1475 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3811   -2.6765   -0.6784 N   0  0  3  0  0  0  0  0  0  0  0  0
   -0.6286   -1.6913    0.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3452    0.3230   -1.8064 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0207   -4.0165   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7507   -2.4225   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682   -1.3360   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8208   -1.0349   -0.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4076   -1.6694   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2733   -5.0270   -1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8302   -4.3488    1.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248    0.0231    0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5469   -0.6800   -1.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5210   -0.6884    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3817    0.3010   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.7431    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3183    1.3898   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1811    2.2479    1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7855   -1.4315    0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5107   -0.1081    2.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    2.5772   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076    1.2539   -1.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8450   -1.4847    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5703   -0.1615    3.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0367    3.6286   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114    2.3054   -2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7373   -0.8498    2.7530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1259    3.4928   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    3.4970    0.9100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0434   -4.0746    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -2.1519   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -3.3171   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254   -1.6528    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7896   -0.4085   -0.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -0.6806   -1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4205   -1.9501   -0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9119   -6.0172   -1.0245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7423   -4.7412   -2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332   -5.1335   -1.5741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9032   -4.4409    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6943   -3.5819    1.8050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4981   -5.3041    1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4056   -0.3200    1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652    0.2067    0.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3506   -0.6336   -2.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2177    2.4718    0.8041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1158    1.9256    2.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8852   -1.9324   -0.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077    0.4321    2.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    2.6996    0.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    0.3352   -2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7538   -2.0204    1.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    0.3329    4.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8924    4.5530    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1596    2.1998   -2.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5623   -0.8912    3.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298    4.3114   -1.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2994    5.2994    1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 31  1  0  0  0  0
  2 60  1  0  0  0  0
  3 31  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  1  0  0  0  0
  6 17  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 15  2  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 31  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 22 26  2  0  0  0  0
 22 51  1  0  0  0  0
 23 27  1  0  0  0  0
 23 52  1  0  0  0  0
 24 28  2  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 29  1  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OJQMKCBWYCWFPU-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$