Mrv0541 06101316242D          

 35 40  0  0  1  0            999 V2000
   14.4146  -12.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5097  -14.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5167  -10.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9782  -14.9798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5063  -16.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9782  -17.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4662  -16.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7284  -15.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7282  -13.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0833  -13.1184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9644  -12.6959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.6538  -13.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9461  -11.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2315  -13.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3684  -12.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2315  -11.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6573  -11.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6538  -12.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2278  -13.9211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6502  -13.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3719  -11.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2315  -10.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9355  -14.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1053  -12.3057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6573  -10.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9496  -10.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7443  -15.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9619  -13.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7443  -16.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9782  -16.7337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2202  -15.4193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2202  -16.2902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.8021  -10.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5589  -14.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4389  -13.6783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 14  1  1  6  0  0  0
  1 16  1  0  0  0  0
 19  2  1  6  0  0  0
 27  2  1  1  0  0  0
  3 22  1  0  0  0  0
  3 33  1  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
 29  5  1  6  0  0  0
 30  6  1  1  0  0  0
 32  7  1  6  0  0  0
  8 34  2  0  0  0  0
  9 34  1  0  0  0  0
 15 10  1  1  0  0  0
 10 24  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 18  1  1  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 35  1  1  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 21  1  0  0  0  0
 17 25  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 22 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET00660

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C=C[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@@H]3OC4=C5C(C[C@H]1N(C)CC[C@@]235)=CC=C4OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1

> <INCHI_KEY>
CRWVOYRJXPDBPM-HSCJLHHPSA-N

> <FORMULA>
C24H29NO9

> <MOLECULAR_WEIGHT>
475.4884

> <EXACT_MASS>
475.184231531

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0062430743941923605

> <JCHEM_AVERAGE_POLARIZABILITY>
47.274081047802625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(1S,5R,13R,14S,17R)-10-methoxy-4-methyl-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7,9,11(18),15-tetraen-14-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-2.8388618238247267

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.227365540534974

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.871113725857091

> <JCHEM_PKA_STRONGEST_BASIC>
9.192381718880771

> <JCHEM_POLAR_SURFACE_AREA>
138.15

> <JCHEM_REFRACTIVITY>
116.88539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00660

> <NAME>
Codeine-6-glucuronide

> <UNII>
E2M937KY47

$$$$