Mrv0541 04191212152D          

 26 31  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9621    0.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2540   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8374   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624   -2.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13 11  1  0  0  0  0
 15  1  1  0  0  0  0
  2 16  1  0  0  0  0
  1  6  2  0  0  0  0
  2  1  1  0  0  0  0
  5  2  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
 10 13  1  0  0  0  0
 16 13  1  0  0  0  0
 16  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  1  0  0  0
 12 18  1  0  0  0  0
 13 14  1  1  0  0  0
 11 15  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
  8 19  1  6  0  0  0
  5 20  1  0  0  0  0
  7 20  1  6  0  0  0
  4 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2911

> <DATABASE_NAME>
t3db

> <SMILES>
O[C@H]1CC[C@@]2(O)[C@H]3CC4=CC=C(O)C5=C4[C@@]2(CCN3CC2CCC2)[C@H]1O5

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4/c23-14-5-4-13-10-16-21(25)7-6-15(24)19-20(21,17(13)18(14)26-19)8-9-22(16)11-12-2-1-3-12/h4-5,12,15-16,19,23-25H,1-3,6-11H2/t15-,16+,19-,20-,21+/m0/s1

> <INCHI_KEY>
NETZHAKZCGBWSS-CEDHKZHLSA-N

> <FORMULA>
C21H27NO4

> <MOLECULAR_WEIGHT>
357.4434

> <EXACT_MASS>
357.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
38.590130717988316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,5R,13R,14S,17S)-4-(cyclobutylmethyl)-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7,9,11(18)-triene-10,14,17-triol

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.1929245480479358

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.494562775371193

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.453262323474163

> <JCHEM_PKA_STRONGEST_BASIC>
13.75291030808839

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
96.9999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nalbuphine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2911

> <NAME>
Nalbuphine

> <CAS>
20594-83-6

> <SYNONYMS>
Mexifen; N-Cyclobutylmethyl-4,5alpha-epoxy-3,6alpha,14-morphinantriol; Nalbufina; Nalbuphin; Nalbuphinum; Nalpain; Nubain

> <TYPES>
Organic Compound; Amine; Ether; Drug; Analgesic, Opioid; Narcotic; Narcotic Antagonist; Metabolite; Synthetic Compound

$$$$