Mrv0541 09131211412D          

 26 29  0  0  0  0            999 V2000
   -3.7676    0.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3443    0.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -1.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1396   -1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    1.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3786    1.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    0.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.6390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8696    0.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7096   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913   -0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6051    0.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818    0.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929    0.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411   -0.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8316    0.0566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4083   -0.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    0.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0447    0.8149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.3661   -0.5637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194    0.8525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359   -0.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9509   -1.2729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
 12  3  1  0  0  0  0
 12  7  2  0  0  0  0
 13  5  1  0  0  0  0
 13  8  2  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 10  2  0  0  0  0
 15 12  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  1  0  0  0  0
 17  4  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 19 18  2  0  0  0  0
 20 15  1  0  0  0  0
 20 17  2  0  0  0  0
 21  6  1  0  0  0  0
 21 10  1  0  0  0  0
 21 16  2  0  0  0  0
 22  1  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
 23 20  1  0  0  0  0
 24 11  1  0  0  0  0
 24 18  1  0  0  0  0
 25 11  1  0  0  0  0
 25 19  1  0  0  0  0
M  CHG  2  21   1  26  -1
M  END
> <DATABASE_ID>
DBSALT002313

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].COC1=C(OC)C2=C[N+]3=C(C=C2C=C1)C1=CC2=C(OCO2)C=C1CC3

> <INCHI_IDENTIFIER>
InChI=1S/C20H18NO4.ClH/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2;/h3-4,7-10H,5-6,11H2,1-2H3;1H/q+1;/p-1

> <INCHI_KEY>
VKJGBAJNNALVAV-UHFFFAOYSA-M

> <FORMULA>
C20H18ClNO4

> <MOLECULAR_WEIGHT>
371.814

> <EXACT_MASS>
371.092435776

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000000000027982

> <JCHEM_AVERAGE_POLARIZABILITY>
36.89390818726099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-13-ylium chloride

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-1.2833122858050783

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3828748310453145

> <JCHEM_POLAR_SURFACE_AREA>
40.8

> <JCHEM_REFRACTIVITY>
93.52329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.93e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002313

> <NAME>
Berberine chloride

> <DRUG_DRUGBANK_ID>
DB04115

> <DRUG_NAME>
Berberine

> <CAS_NUMBER>
633-65-8

> <UNII>
UOT4O1BYV8

$$$$