Mrv1909 12161918372D          

 42 45  0  0  0  0            999 V2000
    2.1434    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.4437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    3.9187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    3.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.7437    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -3.9187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.7437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.9187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.3312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  8  6  2  0  0  0  0
  9  7  1  0  0  0  0
 11  6  1  0  0  0  0
 11 10  2  0  0  0  0
 12  7  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  2  0  0  0  0
 12 13  1  0  0  0  0
 14  5  2  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 16 15  2  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  0  0  0  0
 20 23  1  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27  1  1  0  0  0  0
 17 27  1  0  0  0  0
 27 24  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
 31 22  2  0  0  0  0
 32 22  1  0  0  0  0
 33 24  2  0  0  0  0
 34 21  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 24  1  0  0  0  0
 12 36  1  6  0  0  0
 17 37  1  6  0  0  0
 18 38  1  1  0  0  0
 19 39  1  6  0  0  0
 20 40  1  1  0  0  0
 41 21  1  0  0  0  0
 23 42  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02918

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(O)[C@]([H])(O)[C@]([H])(OC(=O)N(C)[C@@]2([H])CC[C@@]([H])(C3=CC(Cl)=C(Cl)C=C3)C3=CC=CC=C23)OC([H])(C(O)=O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C24H25Cl2NO8/c1-27(24(33)35-23-20(30)18(28)19(29)21(34-23)22(31)32)17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(25)16(26)10-11/h2-6,8,10,12,17-21,23,28-30H,7,9H2,1H3,(H,31,32)/t12-,17-,18-,19-,20-,21?,23-/m0/s1

> <INCHI_KEY>
IFPBIAXQORQOIY-YCLZVOKTSA-N

> <FORMULA>
C24H25Cl2NO8

> <MOLECULAR_WEIGHT>
526.36

> <EXACT_MASS>
525.0957222

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998112735325008

> <JCHEM_AVERAGE_POLARIZABILITY>
51.19281818308211

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.284845773333334

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.210832603751728

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.291484437326982

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6869315076809177

> <JCHEM_POLAR_SURFACE_AREA>
136.76000000000002

> <JCHEM_REFRACTIVITY>
124.45999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4S,5S,6S)-6-({[(1S,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl](methyl)carbamoyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02918

> <NAME>
Sertraline carbamoyl-O-glucuronide

> <UNII>
42M7V4CERF

$$$$