Mrv0541 08221314492D          

 30 34  0  0  1  0            999 V2000
   -1.5876   -3.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -3.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -2.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2051    0.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755    0.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2770    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8365   -0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9606   -0.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1137   -0.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0803   -2.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7046   -2.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0026    1.5851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2930   -0.7198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8768    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900    1.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815    1.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0060    0.5493    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3151    0.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2351   -1.3340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2329    2.3773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7423   -0.6361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    1.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    1.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6608   -1.4582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3535    2.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  4  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  3  1  0  0  0  0
 12 11  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 15  6  1  0  0  0  0
 16 10  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20  8  1  0  0  0  0
 20 17  1  1  0  0  0
 20 19  1  0  0  0  0
 21  7  1  0  0  0  0
 21 16  1  0  0  0  0
 21 20  1  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 22 16  1  0  0  0  0
 23 14  1  0  0  0  0
 15 24  1  6  0  0  0
 21 25  1  1  0  0  0
 26 18  1  0  0  0  0
 26 19  1  0  0  0  0
 15 28  1  1  0  0  0
 16 29  1  6  0  0  0
 19 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000125

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CCN(CC3CCC3)[C@]([H])(C4)[C@]1(O)CC[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO4.ClH/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;1H/t15-,16+,19-,20-,21+;/m0./s1

> <INCHI_KEY>
YZLZPSJXMWGIFH-BCXQGASESA-N

> <FORMULA>
C21H28ClNO4

> <MOLECULAR_WEIGHT>
393.904

> <EXACT_MASS>
393.170686096

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9968351818066854

> <JCHEM_AVERAGE_POLARIZABILITY>
38.68725976344538

> <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[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-triene-10,14,17-triol hydrochloride

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.192924548047922

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.494562775371199

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.392418869202563

> <JCHEM_PKA_STRONGEST_BASIC>
9.615283779970994

> <JCHEM_POLAR_SURFACE_AREA>
73.16000000000001

> <JCHEM_REFRACTIVITY>
96.99989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000125

> <NAME>
Nalbuphine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00844

> <DRUG_NAME>
Nalbuphine

> <CAS_NUMBER>
23277-43-2

> <UNII>
ZU4275277R

$$$$