Mrv0541 02241201222D          

 22 25  0  0  1  0            999 V2000
    8.5676  -16.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5691  -15.8696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2842  -15.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9979  -15.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7131  -15.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4268  -15.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1419  -15.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434  -14.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4297  -14.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4312  -13.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1463  -12.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8601  -13.4029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0060  -12.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8586  -14.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6426  -14.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1287  -13.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6453  -13.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9014  -12.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7146  -14.6363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0009  -14.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2857  -14.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5723  -14.2202    0.0000 O   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
  3 21  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0011195

> <DATABASE_NAME>
bmdb

> <SMILES>
COC1=C(O)C=C2C3CC[C@]4(C)C(CCC4=O)C3CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(22-2)16(20)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12?,13?,15?,19-/m1/s1

> <INCHI_KEY>
YBCPNMOFBUWYTP-ACOLZQMSSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.41007124244755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(15R)-4-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
4.151357768333334

> <ALOGPS_LOGS>
-4.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.95753462715978

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.323085443278678

> <JCHEM_PKA_STRONGEST_BASIC>
-4.883464099478282

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
85.54559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.91e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(15R)-4-hydroxy-5-methoxy-15-methyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-2,4,6-trien-14-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011195

> <GENERIC_NAME>
2-Hydroxy-3-methoxyestrone

$$$$