Mrv0541 05061312082D          

 25 29  0  0  0  0            999 V2000
   -0.9739   -0.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    0.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910    0.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4308   -0.6606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9293    0.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2049    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    0.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7394   -1.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1527   -0.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5121   -0.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1337   -1.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9519   -1.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6685   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956   -0.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -0.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3930   -1.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    0.3653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9823   -0.5150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1480   -3.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4824   -3.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  4  1  0  0  0  0
 11 10  2  0  0  0  0
 12  3  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  1  0  0  0  0
 14  5  1  0  0  0  0
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 17 16  2  0  0  0  0
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 20  7  1  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 15  1  0  0  0  0
 21 17  1  0  0  0  0
 22  8  1  0  0  0  0
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 22 18  1  0  0  0  0
 23 11  1  0  0  0  0
 24 19  2  0  0  0  0
 25  2  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033941

> <DATABASE_NAME>
chemdb

> <SMILES>
CCC1C2N3CCC22C(NC4=C2C=CC(O)=C4)=C(C1CC3)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-3-12-13-6-8-22-9-7-20(18(12)22)14-5-4-11(23)10-15(14)21-17(20)16(13)19(24)25-2/h4-5,10,12-13,18,21,23H,3,6-9H2,1-2H3

> <INCHI_KEY>
ILEBWSZOKJHVSX-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O3

> <MOLECULAR_WEIGHT>
340.4162

> <EXACT_MASS>
340.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
37.39757972115942

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
0.516058127122604

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.481320451538625

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.155414133582745

> <JCHEM_PKA_STRONGEST_BASIC>
12.63288811802983

> <JCHEM_POLAR_SURFACE_AREA>
61.8

> <JCHEM_REFRACTIVITY>
97.8156

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 18-ethyl-5-hydroxy-8,14-diazapentacyclo[9.5.2.0¹,⁹.0²,⁷.0¹⁴,¹⁷]octadeca-2(7),3,5,9-tetraene-10-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
11-Hydroxytubotaiwine

$$$$