Mrv0541 07091309072D          

 37 40  0  0  0  0            999 V2000
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    2.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6711   -4.4481    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4781   -4.2766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1191   -3.8350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7330   -3.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5400   -3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740   -3.0504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7330    4.3169    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839   -1.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4162   -5.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0301   -4.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121   -4.0065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7949   -2.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0920   -3.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220   -2.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1810   -2.8788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  2  0  0  0  0
 11  1  1  0  0  0  0
 12  3  2  0  0  0  0
 12  4  1  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15 10  1  0  0  0  0
 15 11  2  0  0  0  0
 16  9  1  0  0  0  0
 16 15  1  0  0  0  0
 17  8  1  0  0  0  0
 17 16  2  0  0  0  0
 18 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 12  1  0  0  0  0
 22 24  1  6  0  0  0
 25 21  1  0  0  0  0
 26 13  1  0  0  0  0
 27 11  1  0  0  0  0
 27 17  1  0  0  0  0
 27 23  1  0  0  0  0
 28 18  2  0  0  0  0
 19 29  1  6  0  0  0
 20 30  1  1  0  0  0
 21 31  1  1  0  0  0
 32 23  2  0  0  0  0
 33 24  2  0  0  0  0
 34 24  1  0  0  0  0
 35  2  1  0  0  0  0
 35 14  1  0  0  0  0
 36 18  1  0  0  0  0
 25 36  1  6  0  0  0
 37 22  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00157

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(=O)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H24ClNO10/c1-11-15(10-18(28)36-25-21(31)19(29)20(30)22(37-25)24(33)34)16-9-14(35-2)7-8-17(16)27(11)23(32)12-3-5-13(26)6-4-12/h3-9,19-22,25,29-31H,10H2,1-2H3,(H,33,34)/t19-,20-,21+,22-,25+/m0/s1

> <INCHI_KEY>
QCBWEVBGELGABM-CZLVRFMKSA-N

> <FORMULA>
C25H24ClNO10

> <MOLECULAR_WEIGHT>
533.912

> <EXACT_MASS>
533.1088737

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998548086717437

> <JCHEM_AVERAGE_POLARIZABILITY>
52.50193566417639

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
1.5818808243333335

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212686041430253

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1820594279781673

> <JCHEM_PKA_STRONGEST_BASIC>
-2.91639043392731

> <JCHEM_POLAR_SURFACE_AREA>
164.74999999999997

> <JCHEM_REFRACTIVITY>
127.10919999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00157

> <NAME>
Indomethacin acyl glucuronide

> <UNII>
B7MV2JQJ3W

$$$$