Mrv0541 09131211502D          

 20 24  0  0  0  0            999 V2000
    4.3629    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8761    1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6722    1.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5748    1.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    0.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2453    0.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4353    0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1563    2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1305    2.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142    2.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9474    2.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8975   -0.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    3.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784    3.2247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6071    2.7799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  6  5  1  0  0  0  0
  8  1  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
 10  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  3  1  0  0  0  0
 12  4  1  0  0  0  0
 13  8  2  0  0  0  0
 14 11  2  0  0  0  0
 14 13  1  0  0  0  0
 15 12  1  0  0  0  0
 16  5  1  0  0  0  0
 16  9  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00649

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1C=CC2C3CC4=C5C(OC1C25CCN3)=C(O)C=C4

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2

> <INCHI_KEY>
ONBWJWYUHXVEJS-UHFFFAOYSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.3111

> <EXACT_MASS>
271.120843415

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978548601965621

> <JCHEM_AVERAGE_POLARIZABILITY>
28.364499192616712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10,15-tetraene-10,14-diol

> <ALOGPS_LOGP>
0.40

> <JCHEM_LOGP>
0.26351152929242355

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.783197012081619

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.472726017083641

> <JCHEM_PKA_STRONGEST_BASIC>
9.774372786188048

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
74.82770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00649

> <NAME>
Normorphine

> <UNII>
XUI1Y24IMI

$$$$