Mrv0541 11221314162D          

 31 35  0  0  0  0            999 V2000
   20.5461  -11.8962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5496  -11.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2619  -12.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1359  -11.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8303  -12.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2692  -10.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8446  -10.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9777  -11.9034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2619  -13.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6793  -11.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8303  -13.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9814  -11.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2764   -9.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8519   -9.8314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6901  -12.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5461  -13.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5676   -9.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1395   -9.4105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8807  -12.7704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4209   -9.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7106   -9.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9920   -9.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9837  -10.6264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6940  -11.0460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4126  -10.6407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2817   -9.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6856  -11.8710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1229  -11.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2651  -11.0317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5631   -9.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900   -8.5568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  6  0  0  0
  9 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
  8 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  3 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  1  1  0  0  0
 24 27  1  1  0  0  0
 25 28  1  6  0  0  0
 23 29  1  6  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01319

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCCC[C@]11CCN[C@H]2CC2=C1C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C22H29NO7/c24-16-17(25)19(20(27)28)30-21(18(16)26)29-12-5-4-11-9-15-13-3-1-2-6-22(13,7-8-23-15)14(11)10-12/h4-5,10,13,15-19,21,23-26H,1-3,6-9H2,(H,27,28)/t13-,15+,16+,17+,18-,19+,21?,22+/m1/s1

> <INCHI_KEY>
QYVMECDBFFRIEZ-DESFNQSRSA-N

> <FORMULA>
C22H29NO7

> <MOLECULAR_WEIGHT>
419.4682

> <EXACT_MASS>
419.194402287

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0004918131307424121

> <JCHEM_AVERAGE_POLARIZABILITY>
42.74962845338959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-[(1S,9S,10S)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.33

> <JCHEM_LOGP>
-1.4547160900200506

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.220718913188264

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8505568937077594

> <JCHEM_PKA_STRONGEST_BASIC>
10.207669926771796

> <JCHEM_POLAR_SURFACE_AREA>
128.48000000000002

> <JCHEM_REFRACTIVITY>
104.79799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01319

> <NAME>
3-Hydroxymorphinan O-glucuronide

$$$$