Mrv0541 05041402342D          

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   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07639

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(CC1=CC2=C(C=C1)C=CC(=C2)C(N)N)C1=CC=C(OC2CCNC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H31N3O3/c1-2-31-26(30)24(19-7-9-22(10-8-19)32-23-11-12-29-16-23)14-17-3-4-18-5-6-20(25(27)28)15-21(18)13-17/h3-10,13,15,23-25,29H,2,11-12,14,16,27-28H2,1H3

> <INCHI_KEY>
LOYXUXZQQVEADT-UHFFFAOYSA-N

> <FORMULA>
C26H31N3O3

> <MOLECULAR_WEIGHT>
433.5426

> <EXACT_MASS>
433.236541873

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8656198989473962

> <JCHEM_AVERAGE_POLARIZABILITY>
49.42960517568659

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 3-[7-(diaminomethyl)naphthalen-2-yl]-2-[4-(pyrrolidin-3-yloxy)phenyl]propanoate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.305321671333332

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.310968267400836

> <JCHEM_POLAR_SURFACE_AREA>
99.6

> <JCHEM_REFRACTIVITY>
125.51899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07639

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(7-DIAMINOMETHYL-NAPHTHALEN-2-YL)-PROPIONIC ACID ETHYL ESTER

$$$$