Mrv0541 05061312302D          

 22 24  0  0  0  0            999 V2000
   -0.3053   -2.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6643   -2.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896    1.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8573   -2.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966    1.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7674    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8995    0.0694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
 10  1  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  2  0  0  0  0
 11  7  1  0  0  0  0
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 17 15  1  0  0  0  0
 18 11  2  0  0  0  0
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 21 12  1  0  0  0  0
 22 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034377

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCC1=C2NC3=C(C=CC(O)=C3)C2=CC(C=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO3/c1-10(2)3-5-14-17-15(7-11(9-20)18(14)22)13-6-4-12(21)8-16(13)19-17/h3-4,6-9,19,21-22H,5H2,1-2H3

> <INCHI_KEY>
NRWURNOYKGONNZ-UHFFFAOYSA-N

> <FORMULA>
C18H17NO3

> <MOLECULAR_WEIGHT>
295.3325

> <EXACT_MASS>
295.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.72086428244806

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,7-dihydroxy-1-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carbaldehyde

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
4.574824390000002

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.501199563862368

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9621925225914545

> <JCHEM_PKA_STRONGEST_BASIC>
-5.534190507713146

> <JCHEM_POLAR_SURFACE_AREA>
73.32000000000001

> <JCHEM_REFRACTIVITY>
88.2608

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,7-dihydroxy-1-(3-methylbut-2-en-1-yl)-9H-carbazole-3-carbaldehyde

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-Hydroxyheptaphylline

> <CAS>
170663-15-7

$$$$