Mrv1572004221603202D          

 41 44  0  0  0  0            999 V2000
    0.7441    2.3941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -4.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -3.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586    0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    2.3941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -5.0309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.8908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7441   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3625    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -0.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.0329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  6  2  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  2  0  0  0  0
  9  1  1  0  0  0  0
 10  2  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 21  5  1  0  0  0  0
 21 13  2  0  0  0  0
 22  6  1  0  0  0  0
 22 14  2  0  0  0  0
 23  7  1  0  0  0  0
 23 15  2  0  0  0  0
 24  8  1  0  0  0  0
 24 16  2  0  0  0  0
 25 21  1  0  0  0  0
 26 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30  9  2  0  0  0  0
 30 13  1  0  0  0  0
 31 10  2  0  0  0  0
 31 14  1  0  0  0  0
 32 11  2  0  0  0  0
 32 15  1  0  0  0  0
 33 12  2  0  0  0  0
 33 16  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  2  0  0  0  0
 36 27  2  0  0  0  0
 37 28  2  0  0  0  0
 38 17  1  0  0  0  0
 38 25  1  0  0  0  0
 39 18  1  0  0  0  0
 39 26  1  0  0  0  0
 40 19  1  0  0  0  0
 40 27  1  0  0  0  0
 41 20  1  0  0  0  0
 41 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13441

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(OCC(COC(=O)C1=CN=CC=C1)(COC(=O)C1=CN=CC=C1)COC(=O)C1=CN=CC=C1)C1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H24N4O8/c34-25(21-5-1-9-30-13-21)38-17-29(18-39-26(35)22-6-2-10-31-14-22,19-40-27(36)23-7-3-11-32-15-23)20-41-28(37)24-8-4-12-33-16-24/h1-16H,17-20H2

> <INCHI_KEY>
KUEUWHJGRZKESU-UHFFFAOYSA-N

> <FORMULA>
C29H24N4O8

> <MOLECULAR_WEIGHT>
556.531

> <EXACT_MASS>
556.159413749

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
55.543604695122724

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(pyridine-3-carbonyloxy)-2,2-bis[(pyridine-3-carbonyloxy)methyl]propyl pyridine-3-carboxylate

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.371923174

> <ALOGPS_LOGS>
-4.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8448178471763206

> <JCHEM_POLAR_SURFACE_AREA>
156.75999999999993

> <JCHEM_REFRACTIVITY>
142.38809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bufor

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13441

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Niceritrol

> <SYNONYMS>
Niceritrol

$$$$