Mrv1572011121511212D          

 29 31  0  0  0  0            999 V2000
   -2.9302    0.1039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0989    0.1039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6001    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7663    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4289    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5145    1.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2626    1.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    0.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6759    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3948    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870    1.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.5195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989   -1.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8886   -1.3508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458   -0.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043   -2.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7614    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561    0.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1820   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0108   -0.4363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -1.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -1.1429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421   -0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924   -0.4363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  7  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  4 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  3 15  2  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 19  1  0  0  0  0
 18 20  1  0  0  0  0
  1 21  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001294

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)\C=C/C(O)=O.[H][C@]12CN(C)CCN1C1=NC=CC=C1CC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19N3.C4H4O4/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20;5-3(6)1-2-4(7)8/h2-8,16H,9-12H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-;/m1./s1

> <INCHI_KEY>
RPUBHMMISKEXSR-MLCLTIQSSA-N

> <FORMULA>
C21H23N3O4

> <MOLECULAR_WEIGHT>
381.432

> <EXACT_MASS>
381.168856233

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
30.256241072155845

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; (7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),8(13),9,11,15,17-hexaene

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.2079827549999997

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.668255157410681

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
82.65530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7S)-5-methyl-2,5,19-triazatetracyclo[13.4.0.0²,⁷.0⁸,¹³]nonadeca-1(19),8(13),9,11,15,17-hexaene; maleic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001294

> <NAME>
Esmirtazapine maleate

> <DRUG_DRUGBANK_ID>
DB06678

> <DRUG_NAME>
Esmirtazapine

> <CAS_NUMBER>
680993-85-5

> <UNII>
I2U18E6JKA

$$$$