Mrv1652302241718322D          

 43 47  0  0  1  0            999 V2000
    0.3455    1.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.1987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035    1.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5419    0.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3524    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6246    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861    2.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756    2.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7372    2.7563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3583    3.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8199    3.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8908    0.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014    0.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6187   -0.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -0.6766    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2697   -0.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4592   -0.2052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0792    0.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    0.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4282    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2388    0.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5109   -0.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718   -0.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179   -0.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277   -1.3005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8816   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2036   -1.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4006   -1.3716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725   -0.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1619   -0.5127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6235   -1.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1870   -0.9841    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7254   -1.6092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5360   -1.4554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0744   -2.0805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8849   -1.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4533   -2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -3.0131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -2.5417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8957   -1.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6994    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 31  2  0  0  0  0
 32 31  1  1  0  0  0
 20 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  6  0  0  0
 18 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 16 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 35 39  1  6  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002253

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C(NC5=CC=CC=C45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H38N2O8.ClH/c1-37-24-12-17(13-25(38-2)29(24)39-3)31(35)42-26-14-18-16-34-11-10-20-19-8-6-7-9-22(19)33-28(20)23(34)15-21(18)27(30(26)40-4)32(36)41-5;/h6-9,12-13,18,21,23,26-27,30,33H,10-11,14-16H2,1-5H3;1H/t18-,21+,23-,26-,27+,30+;/m1./s1

> <INCHI_KEY>
YCNOGQOHKRDAHJ-UZXCFUCJSA-N

> <FORMULA>
C32H39ClN2O8

> <MOLECULAR_WEIGHT>
615.12

> <EXACT_MASS>
614.2394939

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
63.40705006601554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrochloride

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.689167208333335

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.37495108277085

> <JCHEM_PKA_STRONGEST_BASIC>
7.139630870461091

> <JCHEM_POLAR_SURFACE_AREA>
108.55000000000003

> <JCHEM_REFRACTIVITY>
154.95530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-18-methoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4,6,8-tetraene-19-carboxylate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002253

> <NAME>
Deserpidine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01089

> <DRUG_NAME>
Deserpidine

> <CAS_NUMBER>
6033-69-8

> <UNII>
6LPC48045D

$$$$