492
  Mrv0541 02231214432D          

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    6.5389    1.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00492

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(=O)OC(OP(=O)(CCCCC1=CC=CC=C1)CC(=O)N1C[C@@H](C[C@H]1C(O)=O)C1CCCCC1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H46NO7P/c1-4-28(33)37-30(22(2)3)38-39(36,18-12-11-15-23-13-7-5-8-14-23)21-27(32)31-20-25(19-26(31)29(34)35)24-16-9-6-10-17-24/h5,7-8,13-14,22,24-26,30H,4,6,9-12,15-21H2,1-3H3,(H,34,35)/t25-,26+,30?,39?/m1/s1

> <INCHI_KEY>
InChIKey=BIDNLKIUORFRQP-FKDWWROVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
61.17035325610999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
563.301189343

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H46NO7P

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S)-4-cyclohexyl-1-(2-{[2-methyl-1-(propanoyloxy)propoxy](4-phenylbutyl)phosphoryl}acetyl)pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
5.485800000000001

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MASS>
563.6625

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.381608178475936

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.870142961809244

> <JCHEM_PKA_STRONGEST_BASIC>
-4.42899974084534

> <JCHEM_POLAR_SURFACE_AREA>
110.21

> <JCHEM_REFRACTIVITY>
149.11959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S)-4-cyclohexyl-1-{2-[2-methyl-1-(propanoyloxy)propoxy(4-phenylbutyl)phosphoryl]acetyl}pyrrolidine-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00492

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fosinopril

> <BRANDS>
Acecor; Monopril; Staril

> <SALTS>
Fosinopril Sodium

$$$$