Mrv0541 07041311562D          

 38 41  0  0  0  0            999 V2000
    1.6621   -4.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -4.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5585    0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0015    0.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9055   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702    0.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -3.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5466   -2.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5297   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1221    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2812   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3784    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -4.1959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2782    0.0780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2256    0.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4661   -0.0672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7494   -1.2788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8100   -0.5527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7294   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934   -1.7643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6955   -0.4595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9249   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3737   -0.9884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3987   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1858   -0.8432    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8418   -0.3577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0297   -0.5029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4051    1.1647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6221   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2230   -3.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252   -2.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9051   -2.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7096   -1.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804   -0.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  8  2  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  0  0  0  0
 19 10  1  1  0  0  0
 19 17  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  1  0  0  0  0
 21 17  1  0  0  0  0
 22  9  1  0  0  0  0
 23 14  1  0  0  0  0
 24 15  1  0  0  0  0
 20 25  1  1  0  0  0
 25 24  1  0  0  0  0
 26 22  1  0  0  0  0
 26 25  2  0  0  0  0
 27 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29  5  1  1  0  0  0
 29 12  1  0  0  0  0
 29 19  1  0  0  0  0
 29 27  1  0  0  0  0
 30  6  1  6  0  0  0
 30 13  1  0  0  0  0
 27 30  1  6  0  0  0
 31  7  1  1  0  0  0
 31 15  1  0  0  0  0
 31 20  1  0  0  0  0
 31 30  1  0  0  0  0
 32 18  2  0  0  0  0
 21 33  1  6  0  0  0
 34 22  2  0  0  0  0
 23 35  1  6  0  0  0
 36 28  2  0  0  0  0
 37 28  1  0  0  0  0
 38 18  1  0  0  0  0
 24 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00715

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1[C@H](O)CC[C@@]2(C)[C@H]1CC[C@@]1(C)[C@H]2[C@H](O)C[C@H]2\C([C@H](C[C@]12C)OC(C)=O)=C(\C(O)=O)C(=O)CC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O7/c1-16(2)8-9-22(34)26(28(36)37)25-20-14-23(35)27-29(5)12-11-21(33)17(3)19(29)10-13-30(27,6)31(20,7)15-24(25)38-18(4)32/h8,17,19-21,23-24,27,33,35H,9-15H2,1-7H3,(H,36,37)/b26-25-/t17-,19-,20-,21+,23+,24-,27-,29-,30-,31-/m0/s1

> <INCHI_KEY>
LOVQKVDREFGPKC-COCAZOITSA-N

> <FORMULA>
C31H46O7

> <MOLECULAR_WEIGHT>
530.6927

> <EXACT_MASS>
530.324353826

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987977955097345

> <JCHEM_AVERAGE_POLARIZABILITY>
59.27490294728892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1Z,2S,3aS,3bS,5aS,6S,7R,9aS,9bS,10R,11aR)-2-(acetyloxy)-7,10-dihydroxy-3a,3b,6,9a-tetramethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-ylidene]-6-methyl-3-oxohept-5-enoic acid

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.7546304549999974

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.37509597779585

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.080502258451991

> <JCHEM_PKA_STRONGEST_BASIC>
-0.20033791777463622

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
144.81650000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00715

> <NAME>
3-keto fusidic acid

$$$$