Mrv1572001261622432D          

 27 30  0  0  0  0            999 V2000
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   -1.6321   -0.8074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -0.1526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0506   -1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4947   -1.5459    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2037   -2.0727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.5514    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0456   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    0.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862   -0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000   -0.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3619   -1.5459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8580   -1.5459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2682    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8580   -0.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3913    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3472    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3158   -1.8067    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3219   -0.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2880   -2.3582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  2  0  0  0  0
  9  3  1  0  0  0  0
 10 16  1  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
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 16 12  1  0  0  0  0
 17  8  1  0  0  0  0
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 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
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  3 25  1  1  0  0  0
  5 26  1  1  0  0  0
  7 27  1  6  0  0  0
  4  6  1  0  0  0  0
  7 10  1  0  0  0  0
  9 13  2  0  0  0  0
  8 11  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001652

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC=C)[C@]([H])(C4)[C@]1([H])C=C[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NO3.ClH/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20;/h2-6,12-13,15,18,21-22H,1,7-10H2;1H/t12-,13+,15-,18-,19-;/m0./s1

> <INCHI_KEY>
NAHATSPWSULUAA-ZQGPYOJVSA-N

> <FORMULA>
C19H22ClNO3

> <MOLECULAR_WEIGHT>
347.84

> <EXACT_MASS>
347.1288213

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
33.256888547664225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17R)-4-(prop-2-en-1-yl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10,15-tetraene-10,14-diol hydrochloride

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
1.675260432701913

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783094950352542

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.204004409255173

> <JCHEM_PKA_STRONGEST_BASIC>
8.805023536658458

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
89.28510000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nalorphine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001652

> <NAME>
Nalorphine hydrochloride

> <DRUG_DRUGBANK_ID>
DB11490

> <DRUG_NAME>
Nalorphine

> <CAS_NUMBER>
57-29-4

> <UNII>
9FPE56Z2TW

$$$$