Mrv0541 11221315372D          

 35 37  0  0  0  0            999 V2000
   11.9276   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9276   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -9.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3559   -9.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3559   -8.3862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6439   -7.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0652   -7.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777   -8.3820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4903   -7.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2053   -8.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4893   -7.1445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7795   -9.2070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4950   -9.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968  -10.4431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2086   -9.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7843  -10.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7862  -11.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016  -12.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2152  -11.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2134  -10.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5016  -12.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2161  -13.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7871  -13.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9187   -7.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9165   -7.1418    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6342   -8.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6328   -6.7287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3472   -7.9662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3472   -7.1412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2016   -6.7301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0617   -6.7287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6329   -5.9037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0616   -8.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0614   -9.2038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7762   -7.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  2  0  0  0  0
  8 12  1  6  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
  5  7  1  0  0  0  0
 13 15  2  0  0  0  0
  1  2  2  0  0  0  0
  7  8  1  0  0  0  0
  2  3  1  0  0  0  0
  8  9  1  0  0  0  0
  3  4  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
  9 10  1  0  0  0  0
  4  5  1  0  0  0  0
  9 11  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 27 25  1  0  0  0  0
 26 28  1  0  0  0  0
 25 30  1  6  0  0  0
 29 31  1  6  0  0  0
 27 32  1  1  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01325

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1CC[C@@H](CC1)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO9/c1-13(2)15-8-10-16(11-9-15)22(30)26-17(12-14-6-4-3-5-7-14)24(33)35-25-20(29)18(27)19(28)21(34-25)23(31)32/h3-7,13,15-21,25,27-29H,8-12H2,1-2H3,(H,26,30)(H,31,32)/t15?,16-,17-,18+,19+,20-,21+,25?/m1/s1

> <INCHI_KEY>
YTIRWNSTJVSCRW-VJQMJTOBSA-N

> <FORMULA>
C25H35NO9

> <MOLECULAR_WEIGHT>
493.5467

> <EXACT_MASS>
493.231181723

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998695582035986

> <JCHEM_AVERAGE_POLARIZABILITY>
51.72048388821425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-{[(2R)-3-phenyl-2-{[4-(propan-2-yl)cyclohexyl]formamido}propanoyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
2.0807771760000002

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.952553391457444

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1716656078594205

> <JCHEM_PKA_STRONGEST_BASIC>
-1.054190649893193

> <JCHEM_POLAR_SURFACE_AREA>
162.62

> <JCHEM_REFRACTIVITY>
121.75909999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01325

> <NAME>
Nateglinide glucuronide and isomers (M4/M5/M6)

$$$$