Mrv1652312081619472D          

 42 43  0  0  0  0            999 V2000
    3.1308   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4163   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018    0.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -1.7970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7018   -3.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873   -3.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -3.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -2.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -0.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396   -0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218    0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2915    0.9910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5210    0.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8032    0.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5736    1.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3861    1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6683    2.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7629    3.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    4.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4201    4.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1380    3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -1.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2089   -2.1352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -1.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -2.2532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7309    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6829   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6204   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001611

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(C1=CC=CC=C1)C1(CCN(CCC2=CC=CC=C2)CC1)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N2O3.C6H8O7/c1-3-22(27)26(21-12-8-5-9-13-21)24(23(28)29-2)15-18-25(19-16-24)17-14-20-10-6-4-7-11-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-13H,3,14-19H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
ZSLYVCXNFQPCGT-UHFFFAOYSA-N

> <FORMULA>
C30H38N2O10

> <MOLECULAR_WEIGHT>
586.638

> <EXACT_MASS>
586.252645432

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
43.78855392715824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; methyl 1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6675230616666665

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.045435263576643

> <JCHEM_POLAR_SURFACE_AREA>
49.85000000000001

> <JCHEM_REFRACTIVITY>
114.376

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
carfentanil; citric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001611

> <NAME>
Carfentanil citrate

> <DRUG_DRUGBANK_ID>
DB01535

> <DRUG_NAME>
Carfentanil

> <CAS_NUMBER>
61380-27-6

> <UNII>
7LG286J8GV

$$$$