Mrv0541 04191212132D          

 27 28  0  0  1  0            999 V2000
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    8.4673   -5.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9336   -5.1331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0381   -5.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -4.8054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1057   -5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3219   -3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3297   -4.8116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4675   -6.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4971   -6.4941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -3.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166   -5.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2616   -3.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928   -6.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6010   -3.5880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9035   -4.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4815   -4.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -5.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0667   -3.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7512   -3.9848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5882   -2.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742   -4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903   -6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611   -5.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772   -6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639   -6.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -2.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 13  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  2  0  0  0  0
  3  6  1  1  0  0  0
 17  3  1  0  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
  5 20  1  1  0  0  0
 10  6  2  0  0  0  0
 14  6  1  0  0  0  0
  8  7  1  1  0  0  0
 11  7  2  0  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
 16 12  1  0  0  0  0
 19 13  1  0  0  0  0
 21 15  1  0  0  0  0
 18 16  1  0  0  0  0
 19 17  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24 22  1  0  0  0  0
 25 23  2  0  0  0  0
 26 24  2  0  0  0  0
 26 25  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00584

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1

> <INCHI_KEY>
GBXSMTUPTTWBMN-XIRDDKMYSA-N

> <FORMULA>
C20H28N2O5

> <MOLECULAR_WEIGHT>
376.4467

> <EXACT_MASS>
376.199822016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.984352485292936

> <JCHEM_AVERAGE_POLARIZABILITY>
40.407264241989516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-1-[(2S)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.5877766028820196

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.671330392672694

> <JCHEM_PKA_STRONGEST_BASIC>
5.201340771859487

> <JCHEM_POLAR_SURFACE_AREA>
95.94000000000001

> <JCHEM_REFRACTIVITY>
99.57460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00584

> <SECONDARY_ACCESSION_NUMBERS>
APRD00510

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Enalapril

> <SYNONYMS>
(S)-1-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)-L-alanyl)-L-proline; (S)-1-{(S)-2-[1-((S)-Ethoxycarbonyl)-3-phenyl-propylamino]-propionyl}-pyrrolidine-2-carboxylic acid; 1-(N-((S)-1-carboxy-3-phenylpropyl)-L-alanyl)-L-proline 1'-ethyl ester; ánalapril; Enalapril; Enalaprila; Enalaprilum

> <PRODUCTS>
Act Enalapril; Apo-enalapril; Ava-enalapril; Dom-enalapril; Enalapril; Enalapril Maleate; Enalapril Maleate Oral Solution; Enalapril Maleate and Hydrochlorothiazide; Enalapril Maleate/hctz; Enalapril maleate; Enalapril maleate and hydrochlorothiazide; Enalapril maleate oral solution; Enalapril/hctz; Epaned; Jamp Enalapril; Lexxel; Mar-enalapril; Mylan-enalapril; Ntp-enalapril; Nu-enalapril; PMS-enalapril; Priva-enalapril; Pro-enalapril - 10; Pro-enalapril - 2.5; Pro-enalapril - 20; Pro-enalapril - 5; Ratio-enalapril; Riva-enalapril; Sandoz Enalapril; Sig-enalapril; Taro-enalapril; Teva-enalapril; Teva-enalapril/hctz; Vaseretic; Vasotec

> <INTERNATIONAL_BRANDS>
Acetec; Acetensil; Alapren; Amotac; Amprace; Dilvas; Diotensil; Drepatil; Enace; EnaHexal; Enal; Enalapoten; Enpril; Feliberal; Gadopril; Glioten; Kinfil; Vasotec IV

> <SALTS>
Enalapril maleate; Enalapril sodium

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