Mrv0541 02231214432D          
 
 22 25  0  0  1  0            999 V2000
   14.4191  -12.1888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1319  -12.6085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4191  -11.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1319  -11.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7065  -12.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8447  -12.1961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1680  -13.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1392  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028  -10.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5684  -11.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7425  -13.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5611  -12.6122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8484  -11.3711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4517  -13.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1392  -10.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7028  -10.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4801  -12.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4191   -9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9864   -9.7140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1494  -12.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152  -12.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9279  -13.1440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 16 18  1  0  0  0  0
  2 22  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00504

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25NO/c1-2-10-20-11-9-19-8-4-3-5-16(19)18(20)12-14-6-7-15(21)13-17(14)19/h2,6-7,13,16,18,21H,1,3-5,8-12H2/t16-,18+,19+/m0/s1

> <INCHI_KEY>
OZYUPQUCAUTOBP-QXAKKESOSA-N

> <FORMULA>
C19H25NO

> <MOLECULAR_WEIGHT>
283.4079

> <EXACT_MASS>
283.193614427

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9955510473376938

> <JCHEM_AVERAGE_POLARIZABILITY>
32.623760186027084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,9R,10R)-17-(prop-2-en-1-yl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-ol

> <ALOGPS_LOGP>
3.91

> <JCHEM_LOGP>
3.755367301791382

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.362761115328949

> <JCHEM_PKA_STRONGEST_BASIC>
9.407082507508978

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
87.2436

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00504

> <SECONDARY_ACCESSION_NUMBERS>
APRD00733

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Levallorphan

> <SYNONYMS>
Levallofano; Levallorphan; Lévallorphane; Levallorphanum; Levalorfano

> <INTERNATIONAL_BRANDS>
Lorfan

> <SALTS>
Levallorphan tartrate

$$$$