Mrv1718009231820022D          

 43 46  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
   -2.8073   -0.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0927    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8073    0.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2366    0.8230    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    1.6480    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
   -5.6658    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6658    0.8230    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
   -1.3670    0.8297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6565    0.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3672    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0888    2.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6594    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    0.8219    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
    1.4439    0.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1460    0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500    0.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488   -0.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    1.9858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776    2.8107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2632    1.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5489    2.8107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5489    1.9857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2633    3.2232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8344    3.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    1.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632    4.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    4.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6921    3.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4065    2.8106    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
 32 33  1  0  0  0  0
 33 42  1  1  0  0  0
 32 34  1  0  0  0  0
 35 38  1  1  0  0  0
 36 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 35  1  0  0  0  0
 33 37  1  0  0  0  0
 37 40  1  6  0  0  0
 42 41  1  0  0  0  0
 42 43  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02144

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N(CCCCOCC(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C1=NC(C2=CC=CC=C2)=C(N=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H37N3O9/c1-19(2)34(22-17-32-24(20-11-5-3-6-12-20)25(33-22)21-13-7-4-8-14-21)15-9-10-16-41-18-23(35)42-31-28(38)26(36)27(37)29(43-31)30(39)40/h3-8,11-14,17,19,26-29,31,36-38H,9-10,15-16,18H2,1-2H3,(H,39,40)/t26-,27-,28+,29-,31?/m0/s1

> <INCHI_KEY>
WBXBYPNNVWZVPR-JKOZAGNGSA-N

> <FORMULA>
C31H37N3O9

> <MOLECULAR_WEIGHT>
595.649

> <EXACT_MASS>
595.252979783

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
63.11014386576542

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(2-{4-[(5,6-diphenylpyrazin-2-yl)(propan-2-yl)amino]butoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.967777593947304

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.21260803279123

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.221464947389502

> <JCHEM_PKA_STRONGEST_BASIC>
1.3475388489981548

> <JCHEM_POLAR_SURFACE_AREA>
171.77

> <JCHEM_REFRACTIVITY>
154.11880000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-[(2-{4-[(5,6-diphenylpyrazin-2-yl)(isopropyl)amino]butoxy}acetyl)oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02144

> <NAME>
ACT-333679 glucuronide

> <UNII>
ME9QGL9THJ

$$$$