Mrv0541 05061307082D          

 25 29  0  0  0  0            999 V2000
    2.4245    0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5822    1.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0526    1.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1405    0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2291    1.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347   -1.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3170    0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8614    0.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1259   -0.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    0.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6702    0.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9493   -0.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2580    0.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    0.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9377    0.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0379    0.8810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2138   -1.9714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050   -1.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2417    1.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    1.4833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630   -0.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19  8  1  0  0  0  0
 19 18  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  1  0  0  0  0
 22 16  2  0  0  0  0
 23 19  1  0  0  0  0
 24  8  1  0  0  0  0
 24 17  1  0  0  0  0
 25 12  1  0  0  0  0
 25 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027651

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2=CC=CC=C2C(=O)C2=C1C1=C(OC3C1OCC3(C)O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C19H17NO5/c1-19(23)8-24-17-14-12(25-18(17)19)7-11(21)13-15(14)20(2)10-6-4-3-5-9(10)16(13)22/h3-7,17-18,21,23H,8H2,1-2H3

> <INCHI_KEY>
SWALXCKAJQTSAC-UHFFFAOYSA-N

> <FORMULA>
C19H17NO5

> <MOLECULAR_WEIGHT>
339.342

> <EXACT_MASS>
339.110672659

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.9864272249543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,11-dihydroxy-6,20-dimethyl-4,8-dioxa-20-azapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.6142210069999994

> <ALOGPS_LOGS>
-2.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.181530603776356

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.961612033479478

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5943146777169606

> <JCHEM_POLAR_SURFACE_AREA>
79.23

> <JCHEM_REFRACTIVITY>
89.9727

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,11-dihydroxy-6,20-dimethyl-4,8-dioxa-20-azapentacyclo[10.8.0.0²,⁹.0³,⁷.0¹⁴,¹⁹]icosa-1(12),2(9),10,14,16,18-hexaen-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Rutagravine

> <CAS>
101330-60-3

$$$$