Mrv1652306231722462D          

 39 43  0  0  1  0            999 V2000
    7.4313   -1.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6453   -1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4692   -2.3418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0353   -0.9803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2493   -1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7546   -0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8532   -0.9258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.1307    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9914    0.9367    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2793    1.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9944    0.0491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5057   -0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6857   -0.5248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3544    0.2308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8431    0.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5118    1.6510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6918    1.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5345    0.3216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0458   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2258   -0.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055    0.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3832    1.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9255    0.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2342    0.0204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5655    0.7759    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2118   -0.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605    2.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8492    3.1621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -0.4339    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -1.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4029   -0.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8124    1.0183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    0.2627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5275   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9323    0.5050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7594   -0.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  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
  8  6  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 20 29  1  6  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 15 32  1  1  0  0  0
 14 33  1  6  0  0  0
 12 34  1  6  0  0  0
  9 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
  8 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13664

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3CC(C=O)=C4C=C(CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]21C)OCCCl

> <INCHI_IDENTIFIER>
InChI=1S/C29H38ClFO8/c1-16(33)37-15-23(35)29-24(38-25(2,3)39-29)12-20-21-10-17(14-32)19-11-18(36-9-8-30)6-7-26(19,4)28(21,31)22(34)13-27(20,29)5/h11,14,20-22,24,34H,6-10,12-13,15H2,1-5H3/t20-,21-,22-,24+,26-,27-,28-,29+/m0/s1

> <INCHI_KEY>
QNXUUBBKHBYRFW-QWAPGEGQSA-N

> <FORMULA>
C29H38ClFO8

> <MOLECULAR_WEIGHT>
569.06

> <EXACT_MASS>
568.223924

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
58.685962912984486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-dien-8-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.34

> <JCHEM_LOGP>
2.071971197666664

> <ALOGPS_LOGS>
-4.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.464774094356201

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.643155988439663

> <JCHEM_PKA_STRONGEST_BASIC>
-3.389340793585064

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000003

> <JCHEM_REFRACTIVITY>
141.36109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.75e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2S,4R,8S,9S,11S,12R,13S)-16-(2-chloroethoxy)-12-fluoro-19-formyl-11-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosa-16,18-dien-8-yl]-2-oxoethyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13664

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Formocortal

> <SYNONYMS>
Formocortal

$$$$