Mrv1909 12152018132D          

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    3.0493    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2243    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2507    0.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632    1.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB16126

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCCN(CCC1=C(OCC2=CC=C(CCC3=CC=CC=C3)C=C2)C=CC=C1)CC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)

> <INCHI_KEY>
WPYWMXNXEZFMAK-UHFFFAOYSA-N

> <FORMULA>
C36H39NO5

> <MOLECULAR_WEIGHT>
565.71

> <EXACT_MASS>
565.28282336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0007534638631084

> <JCHEM_AVERAGE_POLARIZABILITY>
64.95778580075941

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[(4-carboxybutyl)[2-(2-{[4-(2-phenylethyl)phenyl]methoxy}phenyl)ethyl]amino]methyl}benzoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.183374268420109

> <ALOGPS_LOGS>
-6.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.340301105260156

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.474595690448983

> <JCHEM_PKA_STRONGEST_BASIC>
9.782393747508374

> <JCHEM_POLAR_SURFACE_AREA>
87.07

> <JCHEM_REFRACTIVITY>
166.7785

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16126

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Cinaciguat

> <SYNONYMS>
Cinaciguat

$$$$