Mrv1572012231513302D          

 35 37  0  0  0  0            999 V2000
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   -3.5216   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071   -0.8270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361   -0.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2361    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    2.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6651    0.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9507    0.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9407   -0.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6552   -0.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6553   -1.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9508   -2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2362   -1.6520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670    0.8296    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
   -1.3672    1.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6596    2.0568    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
    1.4437    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457    0.4147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    0.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2493    0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9507    0.4143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5482   -0.4143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6651    0.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327   -0.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    1.1193    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
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 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
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 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 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11362

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)

> <INCHI_KEY>
QXWZQTURMXZVHJ-UHFFFAOYSA-N

> <FORMULA>
C26H32N4O4S

> <MOLECULAR_WEIGHT>
496.63

> <EXACT_MASS>
496.2144267

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
54.98097949728621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.7649714193333335

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
18.258942999262846

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7731144900087816

> <JCHEM_PKA_STRONGEST_BASIC>
1.412140586446372

> <JCHEM_POLAR_SURFACE_AREA>
101.48999999999998

> <JCHEM_REFRACTIVITY>
136.8093

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.34e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11362

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Selexipag

> <SYNONYMS>
Selexipag

> <PRODUCTS>
UPTRAVI Titration Pack; Uptravi

$$$$