Mrv0541 06191311582D          

 36 38  0  0  0  0            999 V2000
    7.0400   -4.6750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8650   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775   -5.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275   -5.3895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0400   -6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775   -5.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775   -3.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025   -3.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5150   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025   -5.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275   -3.9605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8025   -3.9605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3900   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -5.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3420   -3.5480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3900   -3.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9130   -5.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -5.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -4.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -7.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5150   -3.2461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1025   -2.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2775   -2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -1.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2775   -1.1026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1025   -1.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5150   -1.8171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3400   -1.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5150   -0.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8650   -0.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3255   -1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275   -2.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0400   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  3  1  0  0  0  0
 12  1  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 15  1  6  0  0  0
 12 16  1  6  0  0  0
 16  8  1  0  0  0  0
 13 17  1  6  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
  9 23  1  0  0  0  0
 24 23  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  1  0  0  0
 28 31  1  6  0  0  0
 27 32  1  1  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 26 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00462

> <DATABASE_NAME>
drugbank

> <SMILES>
OC=O.CCCN(C)C(CC)[C@@H]1C=C[C@H](O)[C@@H]2OC3=C(O[C@@H]4O[C@H](C)[C@@H](O)[C@H](O)[C@H]4O)C=CC=C3[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO7.CH2O2/c1-5-12-26(4)16(6-2)14-10-11-17(27)24-19(14)15-8-7-9-18(23(15)33-24)32-25-22(30)21(29)20(28)13(3)31-25;2-1-3/h7-11,13-14,16-17,19-22,24-25,27-30H,5-6,12H2,1-4H3;1H,(H,2,3)/t13-,14+,16?,17+,19-,20-,21+,22-,24+,25+;/m1./s1

> <INCHI_KEY>
VTXHJADFMAGEOX-MHOAFJCYSA-N

> <FORMULA>
C26H39NO9

> <MOLECULAR_WEIGHT>
509.5892

> <EXACT_MASS>
509.262481851

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9998253517425058

> <JCHEM_AVERAGE_POLARIZABILITY>
50.69382828816869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(1R,9R,10S,13R)-10-hydroxy-13-{1-[methyl(propyl)amino]propyl}-8-oxatricyclo[7.4.0.0^{2,7}]trideca-2,4,6,11-tetraen-6-yl]oxy}-6-methyloxane-3,4,5-triol; formic acid

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.554056455208221

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.167567065303727

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21694784842449

> <JCHEM_PKA_STRONGEST_BASIC>
10.776385661710233

> <JCHEM_POLAR_SURFACE_AREA>
111.85000000000002

> <JCHEM_REFRACTIVITY>
123.29219999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00462

> <NAME>
morphine-3-glucuronide

> <UNII>
O27Z9CH39A

$$$$