Mrv0541 08281314532D          

 44 49  0  0  0  0            999 V2000
    2.6582   -2.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -2.1099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -1.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370    2.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976    3.5512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301    2.3952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1102   -2.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7776   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977   -3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4427   -2.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0076   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2128   -0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8282   -0.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3130   -0.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3688    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1336   -0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7044    0.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989    1.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    1.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5550    2.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    3.0244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755    2.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057    3.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7111    3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2496    2.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2262    3.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    3.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7064    3.9302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    3.9302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5311    3.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1186    2.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7064    2.5012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3561    3.2157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    1.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1189    1.7868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9439    3.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5311    4.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3561    4.6445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1186    5.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  2 13  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 30  2  0  0  0  0
  5 41  2  0  0  0  0
  5 30  1  0  0  0  0
  6 41  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
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 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
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 26 30  1  0  0  0  0
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 29 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  6  0  0  0
 36 39  1  1  0  0  0
 37 40  1  6  0  0  0
 32 41  1  1  0  0  0
 34 42  1  1  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01054

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC1=NC2(CCCC2)C(=O)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN[N](=N1)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H37N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-35-37(34-27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)(H,33,34,35)/t23-,24-,25+,26-,28+/m0/s1

> <INCHI_KEY>
ARJSNKJRZKPXJE-NLMMERCGSA-N

> <FORMULA>
C31H37N6O7

> <MOLECULAR_WEIGHT>
605.6615

> <EXACT_MASS>
605.272372568

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
63.111854633464944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{5-[4'-({2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl}methyl)-[1,1'-biphenyl]-2-yl]-3H-1,2lambda4,3,4-tetrazol-2-yl}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
3.08

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
195.85

> <JCHEM_REFRACTIVITY>
168.43140000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01054

> <NAME>
Irbesartan derivative M8

$$$$