Mrv1533004241508092D          

 26 29  0  0  0  0            999 V2000
    3.8976    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1932    2.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8710    2.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    1.7185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4699    0.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    0.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2741    0.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8715    1.4091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2074    1.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2383    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626    0.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1222   -0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7586   -0.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9453   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4049   -0.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3089    0.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0262    1.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1320    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4956    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 16 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026248

> <DATABASE_NAME>
chemdb

> <SMILES>
CNC1C2OC(=O)C3(CCCC(C)(C)C23)C2=C(O)C(O)=C(C=C12)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO4/c1-10(2)11-9-12-13(16(24)15(11)23)21-8-6-7-20(3,4)18(21)17(14(12)22-5)26-19(21)25/h9-10,14,17-18,22-24H,6-8H2,1-5H3

> <INCHI_KEY>
RCODLXKABFVUOP-UHFFFAOYSA-N

> <FORMULA>
C21H29NO4

> <MOLECULAR_WEIGHT>
359.466

> <EXACT_MASS>
359.209658418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.33764005092699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,4-dihydroxy-11,11-dimethyl-8-(methylamino)-5-(propan-2-yl)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.651359452626127

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.87072312111792

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.256388889197742

> <JCHEM_PKA_STRONGEST_BASIC>
8.000828586478606

> <JCHEM_POLAR_SURFACE_AREA>
78.79

> <JCHEM_REFRACTIVITY>
99.14569999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-5-isopropyl-11,11-dimethyl-8-(methylamino)-16-oxatetracyclo[7.5.2.0¹,¹⁰.0²,⁷]hexadeca-2,4,6-trien-15-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
N-Methylrosmaricine

$$$$