Mrv0541 04191212152D          

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   -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
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    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -1.6501    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 15  1  1  0  0  0  0
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  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
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M  END
> <DATABASE_ID>
DB00844

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9968351818066854

> <JCHEM_AVERAGE_POLARIZABILITY>
38.55808005009514

> <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-7,9,11(18)-triene-10,14,17-triol

> <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>
96.9999

> <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>
DB00844

> <SECONDARY_ACCESSION_NUMBERS>
APRD01132

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Nalbuphine

> <SYNONYMS>
N-cyclobutylmethyl-4,5α-epoxy-3,6α,14-morphinantriol; Nalbufina; Nalbuphin; Nalbuphine; Nalbuphinum

> <PRODUCTS>
Nalbuphine Hci; Nalbuphine Hydrochloride; Nubain; Nubain Injection 10mg/ml; Nubain Injection 20mg/ml

> <INTERNATIONAL_BRANDS>
Mexifen; Nalbuphine; Nalpain

> <SALTS>
Nalbuphine hydrochloride

$$$$