Mrv1572004041615252D          

 47 48  0  0  0  0            999 V2000
   -1.6078    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    2.3003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078    3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6078   -0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1789    3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224   -0.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513    1.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -0.5871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5355    1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0368    3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    3.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8933    1.8878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1788    1.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987   -0.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -2.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8698   -3.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2987    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -1.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -0.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -3.5379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590    0.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    0.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5843   -1.0629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2988   -1.4754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    2.3053    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    1.3514    3.1354    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    3.7513    1.0061    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    2.9754    1.6557    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
   -3.1416   -2.1335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
 15  2  1  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
  7  3  2  0  0  0  0
  4  3  1  0  0  0  0
 10  4  2  0  0  0  0
 20  5  1  0  0  0  0
  5  4  1  0  0  0  0
 11  6  1  0  0  0  0
 17  6  1  0  0  0  0
 14  7  1  0  0  0  0
  9  7  1  0  0  0  0
 19  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 16  9  1  0  0  0  0
 13 10  1  0  0  0  0
 12 11  1  0  0  0  0
 18 15  2  0  0  0  0
 19 18  1  0  0  0  0
  6 20  1  0  0  0  0
  2  1  2  0  0  0  0
 20 21  1  1  0  0  0
 29 22  1  0  0  0  0
 36 23  1  0  0  0  0
 41 22  1  0  0  0  0
 23 24  1  0  0  0  0
 28 24  2  0  0  0  0
 25 24  1  0  0  0  0
 31 25  2  0  0  0  0
 41 26  1  0  0  0  0
 26 25  1  0  0  0  0
 32 27  1  0  0  0  0
 38 27  1  0  0  0  0
 35 28  1  0  0  0  0
 30 28  1  0  0  0  0
 40 29  2  0  0  0  0
 33 29  1  0  0  0  0
 34 30  2  0  0  0  0
 37 30  1  0  0  0  0
 34 31  1  0  0  0  0
 33 32  1  0  0  0  0
 39 36  2  0  0  0  0
 40 39  1  0  0  0  0
 27 41  1  0  0  0  0
 23 22  2  0  0  0  0
 41 42  1  1  0  0  0
M  CHG  4  43  -1  44   1  45   1  46  -1
M  END
> <DATABASE_ID>
DBSALT000818

> <DATABASE_NAME>
drugbank

> <SMILES>
[H+].[H+].O.[Cl-].[Cl-].[H][C@@]12CC3=CC=C(O)C(O)=C3C3=C1C(CCN2C)=CC=C3.[H][C@@]12CC3=CC=C(O)C(O)=C3C3=C1C(CCN2C)=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/2C17H17NO2.2ClH.H2O/c2*1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12;;;/h2*2-6,13,19-20H,7-9H2,1H3;2*1H;1H2/t2*13-;;;/m11.../s1

> <INCHI_KEY>
CXWQXGNFZLHLHQ-DPFCLETOSA-N

> <FORMULA>
C34H38Cl2N2O5

> <MOLECULAR_WEIGHT>
625.59

> <EXACT_MASS>
624.2157777

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
29.37776405222927

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dihydrogen bis((9R)-10-methyl-10-azatetracyclo[7.7.1.0²,⁷.0¹³,¹⁷]heptadeca-1(17),2,4,6,13,15-hexaene-3,4-diol) hydrate dichloride

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.9392785646194177

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.67551675721636

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.248479996015813

> <JCHEM_PKA_STRONGEST_BASIC>
7.5271772292807615

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
79.9881

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrogen bis(apomorphine) hydrate dichloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000818

> <NAME>
Apomorphine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00714

> <DRUG_NAME>
Apomorphine

> <CAS_NUMBER>
41372-20-7

> <UNII>
F39049Y068

$$$$