DCH
  Mrv0541 02241213332D          

 34 37  0  0  0  0            999 V2000
    3.5382    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    6.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    5.5479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    5.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    4.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    4.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    3.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    3.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6804    4.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    4.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    5.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    5.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.8354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8238    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    3.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5382    1.8354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527    2.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9672    1.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    1.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -0.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093   -1.4646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3948   -1.8771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3086   -2.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -2.8691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0891   -2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1093    2.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845   -2.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 21  1  1  0  0  0
 15 33  1  1  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  1  0  0  0  0
 25 26  2  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 28 34  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07639

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=C2C=CC(=CC2=C1)C(N)N)(C(=O)OCC)C1=CC=C(O[C@@]2([H])CCNC2)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/t23-,24-/m0/s1

> <INCHI_KEY>
InChIKey=LOYXUXZQQVEADT-ZEQRLZLVSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
48.17226788215826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
433.236541873

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C26H31N3O3

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.305321671333332

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MASS>
433.5426

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.311690788215472

> <JCHEM_POLAR_SURFACE_AREA>
99.60000000000001

> <JCHEM_REFRACTIVITY>
125.51899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (2S)-3-[7-(diaminomethyl)naphthalen-2-yl]-2-{4-[(3S)-pyrrolidin-3-yloxy]phenyl}propanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07639

> <DRUG_GROUPS>
experimental

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

$$$$