Mrv0541 08221314092D          

 37 40  0  0  1  0            999 V2000
    2.0329   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1658    0.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    0.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5291    0.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7423    1.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3961   -1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1602   -2.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2613   -0.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5272    1.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3374    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8419   -0.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2654   -0.3617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154   -1.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    1.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0622    1.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467   -0.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -2.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6591   -0.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    0.5914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6226    0.2238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7556    1.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7150    0.5907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223   -2.7702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    1.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5984   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0273   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0273   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8839    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    1.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -0.6188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5984    0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11 10  1  0  0  0  0
 15  4  1  0  0  0  0
 15  5  1  0  0  0  0
 15 14  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 13  2  0  0  0  0
 18 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  6  0  0  0
 21  9  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 11  1  0  0  0  0
 22 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 17  1  0  0  0  0
 21 24  1  1  0  0  0
 26 25  1  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 25 29  1  1  0  0  0
 26 30  1  1  0  0  0
 31 27  2  0  0  0  0
 32 27  1  0  0  0  0
 33 28  2  0  0  0  0
 34 28  1  0  0  0  0
 19 35  1  6  0  0  0
 25 36  1  1  0  0  0
 26 37  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT000276

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H29NO2.C4H6O6/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;5-1(3(7)8)2(6)4(9)10/h6-7,13,15,19,23-24H,1-5,8-12,14H2;1-2,5-6H,(H,7,8)(H,9,10)/t19-,20+,21-;1-,2-/m10/s1

> <INCHI_KEY>
GMTYREVWZXJPLF-AFHUBHILSA-N

> <FORMULA>
C25H35NO8

> <MOLECULAR_WEIGHT>
477.5473

> <EXACT_MASS>
477.236267101

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9981521121321266

> <JCHEM_AVERAGE_POLARIZABILITY>
37.78206433501316

> <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; (2S,3S)-2,3-dihydroxybutanedioic acid

> <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>
95.92099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000276

> <NAME>
Butorphanol tartrate

> <DRUG_DRUGBANK_ID>
DB00611

> <DRUG_NAME>
Butorphanol

> <CAS_NUMBER>
58786-99-5

> <UNII>
2L7I72RUHN

$$$$