Mrv1902 04081920212D          

 35 40  0  0  1  0            999 V2000
    7.9362   -1.3436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4662    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9917    3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940    2.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9215   -2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3261   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1382   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8145    3.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5776   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5744    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2749   -0.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1602   -1.0633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3897   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0458   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4947    1.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    0.2414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7430   -0.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5542    1.0149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6700   -0.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1064   -0.2441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4821   -0.5346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9309   -0.2708    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0870   -0.6112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0233    0.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3715    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1254    2.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5659   -1.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1749   -0.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  2  0  0  0  0
 15  1  1  6  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  2  0  0  0  0
 17  8  1  0  0  0  0
 17 12  1  0  0  0  0
 18  7  1  0  0  0  0
 19 11  1  0  0  0  0
 19 18  1  0  0  0  0
 20  5  2  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 20  1  0  0  0  0
 24  2  1  1  0  0  0
 24  9  1  0  0  0  0
 24 16  1  0  0  0  0
 25  3  1  1  0  0  0
 25 13  1  0  0  0  0
 25 19  1  0  0  0  0
 26 18  1  0  0  0  0
 26 21  1  0  0  0  0
 26 24  1  0  0  0  0
 27 15  1  0  0  0  0
 27 22  1  1  0  0  0
 27 25  1  0  0  0  0
 28 14  1  0  0  0  0
 29 17  2  0  0  0  0
 30 22  2  0  0  0  0
 31 23  2  0  0  0  0
 32 10  1  0  0  0  0
 32 20  1  0  0  0  0
 33 23  1  0  0  0  0
 27 33  1  6  0  0  0
 18 34  1  0  0  0  0
 21 35  1  1  0  0  0
 26 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02362

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C12CCC3=CC(=O)C=C[C@]3(C)[C@@]11O[C@H]1C[C@@]1(C)C2C[C@@H](C)[C@]1(OC(=O)C1=CC=CO1)C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C27H29ClO6/c1-15-11-19-18-7-6-16-12-17(29)8-9-24(16,2)27(18)22(33-27)13-25(19,3)26(15,21(30)14-28)34-23(31)20-5-4-10-32-20/h4-5,8-10,12,15,18-19,22H,6-7,11,13-14H2,1-3H3/t15-,18?,19?,22+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
PGAGVJAYRDPYKY-HXTAIUBQSA-N

> <FORMULA>
C27H29ClO6

> <MOLECULAR_WEIGHT>
484.97

> <EXACT_MASS>
484.1652664

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
49.06894223670463

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,13R,14R,15S,17S)-14-(2-chloroacetyl)-2,13,15-trimethyl-5-oxo-18-oxapentacyclo[8.8.0.0^{1,17}.0^{2,7}.0^{11,15}]octadeca-3,6-dien-14-yl furan-2-carboxylate

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.862319826666667

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.99933152388078

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.128792871132468

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0659227842904455

> <JCHEM_POLAR_SURFACE_AREA>
86.11

> <JCHEM_REFRACTIVITY>
125.93879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3aS,3bS,5R,9aS,9bR,10S,11aS)-9b-chloro-1-(2-chloroacetyl)-5,10-dihydroxy-2,9a,11a-trimethyl-7-oxo-2H,3H,3aH,3bH,4H,5H,10H,11H-cyclopenta[a]phenanthren-1-yl furan-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02362

> <NAME>
21-chloro-17-alpha-hydroxy-16-alpha-methyl-9-beta,11beta-oxidopregna-1,4-diene-3,20-dione 17-(2-furoate)

$$$$