Mrv1909 11061920582D          

 29 29  0  0  0  0            999 V2000
   -0.8427   -1.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2284   -1.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    0.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.0782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0110    1.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -2.9196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839   -0.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7659   -1.4173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -2.7632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5702   -1.6009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0846   -0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9097   -0.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241   -1.6009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5247    0.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2815   -0.4454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3290    0.5265    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2404   -2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7538   -2.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5722    1.3149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5227   -0.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4241    2.4704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3765    1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    2.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2284    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    3.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6076    1.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6470   -0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -1.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4971   -3.2747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 15  1  1  6  0  0  0
  1 27  1  0  0  0  0
 13  2  1  1  0  0  0
 14  3  1  1  0  0  0
 16  4  1  1  0  0  0
 19  5  1  1  0  0  0
  6 18  2  0  0  0  0
  7 20  2  0  0  0  0
 10  8  1  1  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03396

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([C@H]1CC[C@@H](O)CN([H])C1=O)C(=O)[C@H](OC)[C@H](O)[C@@H](O)[C@H](O)\C=C\C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H32N2O7/c1-18(2,3)8-7-12(22)13(23)14(24)15(27-4)17(26)20-11-6-5-10(21)9-19-16(11)25/h7-8,10-15,21-24H,5-6,9H2,1-4H3,(H,19,25)(H,20,26)/b8-7+/t10-,11+,12-,13+,14-,15-/m1/s1

> <INCHI_KEY>
FVBBTOIQETYGOA-SDNORSGYSA-N

> <FORMULA>
C18H32N2O7

> <MOLECULAR_WEIGHT>
388.4559

> <EXACT_MASS>
388.220951388

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
41.335626878575376

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6E)-3,4,5-trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxoazepan-3-yl]-2-methoxy-8,8-dimethylnon-6-enamide

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-1.6281270709999998

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.86000244049052

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.15163223674482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8533535134317614

> <JCHEM_POLAR_SURFACE_AREA>
148.35

> <JCHEM_REFRACTIVITY>
97.96200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-carbamoyl-1-[(2R,3R,4S,5R)-5-[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-{imidazo[2,1-f]purin-3-yl}oxolan-2-yl]methoxy(hydroxy)phosphoryl phosphonato}oxy)methyl]-3,4-dihydroxyoxolan-2-yl]-1lambda5-pyridin-1-ylium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03396

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R,3R,4S,5R,6E)-3,4,5-Trihydroxy-N-[(3S,6R)-6-hydroxy-2-oxo-3-azepanyl]-2-methoxy-8,8-dimethyl-6-nonenamide

$$$$