Mrv1909 06132017262D          

 31 34  0  0  0  0            999 V2000
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    1.8689   -0.6875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    0.5319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5914    0.6181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640    1.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    0.9733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1790    1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    1.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8833    2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    2.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1209    1.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    0.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1290   -0.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8436   -1.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567   -0.8496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4489   -0.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6130   -1.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680   -2.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    1.9295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
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  8 12  1  0  0  0  0
  5  8  1  0  0  0  0
  3 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  1 27  1  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00009

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)C1=C(Cl)N=C(CCCC)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,14H,2-3,8,13H2,1H3,(H,25,26,27,28)

> <INCHI_KEY>
FQZSMTSTFMNWQF-UHFFFAOYSA-N

> <FORMULA>
C22H21ClN6O

> <MOLECULAR_WEIGHT>
420.895

> <EXACT_MASS>
420.146537031

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9982264558746059

> <JCHEM_AVERAGE_POLARIZABILITY>
44.282863894618714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-butyl-4-chloro-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carbaldehyde

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.687038407562606

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.235843943644335

> <JCHEM_PKA_STRONGEST_BASIC>
2.8277567849765455

> <JCHEM_POLAR_SURFACE_AREA>
89.35000000000001

> <JCHEM_REFRACTIVITY>
131.61770000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00009

> <NAME>
Losartan carboxaldehyde

> <CAS_NUMBER>
114798-36-6

> <UNII>
KJ52CU0VV6

$$$$