Mrv1909 02062023172D          

 25 28  0  0  0  0            999 V2000
   -2.2565   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275   -1.0852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2881    1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2676    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9505    0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527   -1.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6321    0.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.7450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8199    0.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724   -0.2595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8042    0.3711    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5396   -0.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6163    0.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1639    0.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8836   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966   -0.5499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9760    0.3213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2275   -1.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4154   -1.2305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -0.4047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360    1.0018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -0.0033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 14 10  2  0  0  0  0
 14 11  1  0  0  0  0
 12 14  1  0  0  0  0
 15  5  1  0  0  0  0
 13 15  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 17 16  2  0  0  0  0
 18  6  1  0  0  0  0
 19  1  1  1  0  0  0
 19  8  1  0  0  0  0
 15 19  1  0  0  0  0
 19 18  1  0  0  0  0
 20 16  1  0  0  0  0
 21 18  2  0  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 12 23  1  6  0  0  0
 13 24  1  1  0  0  0
 15 25  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET03006

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1

> <INCHI_KEY>
WHEUWNKSCXYKBU-QPWUGHHJSA-N

> <FORMULA>
C19H24O3

> <MOLECULAR_WEIGHT>
300.3921

> <EXACT_MASS>
300.172544634

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005116555074165752

> <JCHEM_AVERAGE_POLARIZABILITY>
34.336101957967095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9bS,11aS)-7-hydroxy-8-methoxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
4.151357768333334

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.290800079662366

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8825219384223155

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
85.54559999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefazolin sodium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03006

> <NAME>
2-methoxyestrone

> <UNII>
SJ5857RRL3

$$$$