Mrv1909 06022118592D          

 36 39  0  0  1  0            999 V2000
    1.7482   -3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2985   -3.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233   -2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -2.8697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1978   -3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -4.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9228   -2.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4730   -2.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    1.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3636    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880   -0.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636   -0.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8250   -0.0568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5756    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7774    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    2.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    2.7716    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1790    2.0831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3540    2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9677    1.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    0.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310   -0.0437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7560    2.8053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1790    3.4603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9782    1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246    4.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    4.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    4.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1552    5.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -0.0501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  5  9  1  6  0  0  0
  2  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 10  1  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  1  0  0  0
 21 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 31  1  1  0  0  0
 32 29  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 35  1  0  0  0  0
 36 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT003183

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H](CC(O)=O)C(O)=O.NC(=O)C1=CC=C2C[C@H]3N(CC4CC4)CC[C@@]4(CC(=O)CC[C@@]34O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2O4.C4H6O5/c22-19(26)15-4-3-13-9-16-21(27)6-5-14(24)10-20(21,17(13)18(15)25)7-8-23(16)11-12-1-2-12;5-2(4(8)9)1-3(6)7/h3-4,12,16,25,27H,1-2,5-11H2,(H2,22,26);2,5H,1H2,(H,6,7)(H,8,9)/t16-,20-,21-;2-/m10/s1

> <INCHI_KEY>
RARHXUAUPNYAJF-QSYGGRRVSA-N

> <FORMULA>
C25H32N2O9

> <MOLECULAR_WEIGHT>
504.536

> <EXACT_MASS>
504.210780618

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8041657335043857

> <JCHEM_AVERAGE_POLARIZABILITY>
39.40792871084331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene-4-carboxamide; (2S)-2-hydroxybutanedioic acid

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.28873455973034834

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.696992748562304

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.920425702454652

> <JCHEM_PKA_STRONGEST_BASIC>
9.456144840597904

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
101.03979999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,9R,10S)-17-(cyclopropylmethyl)-3,10-dihydroxy-13-oxo-17-azatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2,4,6-triene-4-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003183

> <NAME>
Samidorphan L-malate

> <DRUG_DRUGBANK_ID>
DB12543

> <DRUG_NAME>
Samidorphan

> <CAS_NUMBER>
1204592-75-5

> <UNII>
0AJQ5N56E0

$$$$