611
  Mrv0541 02231214482D          

 25 29  0  0  1  0            999 V2000
    6.4350   -0.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0939   -1.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3724    0.1709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062   -1.0591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7205   -0.6466    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7205    0.1784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8386   -0.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9929   -1.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4713   -1.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916   -0.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0062    0.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7336   -2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4779   -1.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2916    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440    0.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309    1.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1071    1.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8878    2.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542   -1.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639    2.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067   -0.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0505    0.7498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  1  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  6  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 20  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00611

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC3=C(C=C(O)C=C3)[C@]3(CCCC[C@@]13O)CCN2CC1CCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21+/m0/s1

> <INCHI_KEY>
IFKLAQQSCNILHL-PWRODBHTSA-N

> <FORMULA>
C21H29NO2

> <MOLECULAR_WEIGHT>
327.4605

> <EXACT_MASS>
327.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981521121321266

> <JCHEM_AVERAGE_POLARIZABILITY>
37.94629276845477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,9R,10S)-17-(cyclobutylmethyl)-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-triene-4,10-diol

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
2.8903292922420443

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.729213264207594

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.864342496681376

> <JCHEM_PKA_STRONGEST_BASIC>
10.70358494827157

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
95.921

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00611

> <SECONDARY_ACCESSION_NUMBERS>
APRD00835

> <DRUG_GROUPS>
approved; illicit; vet_approved

> <GENERIC_NAME>
Butorphanol

> <SYNONYMS>
(−)-17-(cyclobutylmethyl)morphinan-3,14-diol; (−)-butorphanol; (−)-N-cyclobutylmethyl-3,14-dihydroxymorphinan; Butorfanol; Butorphanol; Butorphanolum

> <PRODUCTS>
Butorphanol Nasal Spray; Butorphanol Tartrate; Butorphanol tartrate; PMS-butorphanol; Stadol; Stadol NS; Stadol NS - 10mg/ml Aem-liq

> <INTERNATIONAL_BRANDS>
Butaro; Butrum

> <SALTS>
Butorphanol tartrate

$$$$