Mrv1652301121721402D          

 31 34  0  0  1  0            999 V2000
    1.3711   -1.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -1.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4978   -2.4181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0498   -1.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8568   -1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -1.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1539   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -0.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949   -1.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -0.8488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2670   -0.0642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0516    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661   -0.2218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    0.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4806    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    1.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2670    1.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121    2.0553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179    0.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7661    2.2532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0516    2.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    1.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1950    2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0920    0.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8213   -0.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -0.5788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2338   -1.3634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1986    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  1  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
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
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 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 26 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001995

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=C2[C@H](OC(=O)C2=C1OC)[C@@H]1N(C)CCC2=CC3=C(OCO3)C(OC)=C12

> <INCHI_IDENTIFIER>
InChI=1S/C22H23NO7.ClH/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18;/h5-6,9,17-18H,7-8,10H2,1-4H3;1H/t17-,18+;/m1./s1

> <INCHI_KEY>
MFLVZFXCSKVCSH-URBRKQAFSA-N

> <FORMULA>
C22H24ClNO7

> <MOLECULAR_WEIGHT>
449.88

> <EXACT_MASS>
449.1241298

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
41.17114956486226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-one hydrochloride

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.580710038

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.860313016132128

> <JCHEM_PKA_STRONGEST_BASIC>
7.139358785148903

> <JCHEM_POLAR_SURFACE_AREA>
75.69000000000001

> <JCHEM_REFRACTIVITY>
107.07609999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
noscapine hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001995

> <NAME>
Noscapine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06174

> <DRUG_NAME>
Noscapine

> <CAS_NUMBER>
912-60-7

> <UNII>
TTN62ITH9I

$$$$