AI3
  Mrv0541 02241213222D          

 24 28  0  0  0  0            999 V2000
    1.1546    0.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6934   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0552   -0.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782   -0.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3394   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5941   -1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2289   -1.4808    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5908   -0.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1296   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    0.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4128    0.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0834   -0.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8119   -0.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8409    0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340    0.4894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0952   -0.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5871   -0.8447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    1.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2618    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -0.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6236    0.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 23  1  0  0  0  0
  6 21  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
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  CHG  1   8   1
M  END
> <DATABASE_ID>
DB07354

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C2C3=C([NH+]=CC2=C1)C1=C(C3)C=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO4/c1-21-15-5-11-8-20-19-13-7-18-17(23-9-24-18)4-10(13)3-14(19)12(11)6-16(15)22-2/h4-8H,3,9H2,1-2H3/p+1

> <INCHI_KEY>
LXDREMZQGAILJU-UHFFFAOYSA-O

> <FORMULA>
C19H16NO4

> <MOLECULAR_WEIGHT>
322.3346

> <EXACT_MASS>
322.107933005

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02653687039422807

> <JCHEM_AVERAGE_POLARIZABILITY>
35.286175136445905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.0^{2,10}.0^{4,8}.0^{13,18}]icosa-1(12),2(10),3,8,13,15,17,19-octaen-20-ium

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
3.204564980666667

> <ALOGPS_LOGS>
-5.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.216858709095996

> <JCHEM_PKA_STRONGEST_BASIC>
5.436544750157397

> <JCHEM_POLAR_SURFACE_AREA>
51.06

> <JCHEM_REFRACTIVITY>
88.99620000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07354

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-DIMETHOXY-12H-[1,3]DIOXOLO[5,6]INDENO[1,2-C]ISOQUINOLIN-6-IUM

$$$$