Mrv1718009041812532D          

 26 26  0  0  0  0            999 V2000
    0.0282   -1.5242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8538   -1.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1572   -2.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -1.6618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0832    2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    2.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3105    2.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    1.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3352   -2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3091   -2.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4487   -1.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6124   -2.9956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4058   -0.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4099   -2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    1.3690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.6407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759   -0.1799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2314   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    2.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7077    2.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2314   -0.7515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347   -2.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5052   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3054    0.5433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0570   -0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -1.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  9  1  0  0  0  0
  4  3  1  0  0  0  0
  6  8  1  0  0  0  0
  7  5  1  0  0  0  0
  8  7  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  2  0  0  0  0
 11  4  1  0  0  0  0
 12  3  2  0  0  0  0
 13  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  5  2  0  0  0  0
 16  6  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19  6  1  0  0  0  0
 20  5  1  0  0  0  0
 21  2  1  0  0  0  0
 22 10  1  0  0  0  0
 23 17  1  0  0  0  0
 24 17  1  0  0  0  0
 25 21  2  0  0  0  0
 26 22  2  0  0  0  0
 14 11  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002793

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C\C(O)=O.CN(C)CCN(CC1=CC=CS1)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N3S.C4H4O4/c1-16(2)9-10-17(12-13-6-5-11-18-13)14-7-3-4-8-15-14;5-3(6)1-2-4(7)8/h3-8,11H,9-10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+

> <INCHI_KEY>
GYIUBPDECOMZDC-WLHGVMLRSA-N

> <FORMULA>
C18H23N3O4S

> <MOLECULAR_WEIGHT>
377.46

> <EXACT_MASS>
377.140927407

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
29.49548750109584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-but-2-enedioic acid; N-[2-(dimethylamino)ethyl]-N-[(thiophen-2-yl)methyl]pyridin-2-amine

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
3.114073790333332

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763872009855984

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
78.16480000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fumaric acid; rest-on

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002793

> <NAME>
Methapyrilene fumarate

> <DRUG_DRUGBANK_ID>
DB04819

> <DRUG_NAME>
Methapyrilene

> <CAS_NUMBER>
33032-12-1

> <UNII>
KJ5I25TXYL

$$$$