159599
  -OEChem-04252317443D

 41 43  0     0  0  0  0  0  0999 V2000
    0.5061    2.7006    0.0727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6883    0.3389    0.4185 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5612   -0.4175    0.1891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427   -0.8390    0.5625 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884   -2.5646    0.7724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4183    0.4899   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3081    1.6100    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7546    0.9380   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6713    1.5976    0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.8137   -0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    0.3546    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2547   -0.7428   -0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    2.2833   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9168    0.1250   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -2.0602   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    2.8184    0.6908 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8021    3.3137   -0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7226   -2.0397   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7269   -3.3324   -0.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405   -0.8207    0.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845   -1.2057   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3380   -1.7338    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -1.6206   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.6928   -1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6313    0.7403   -1.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142    3.0395   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695    3.6973    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8655    2.6750    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0093    3.6538   -1.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7305    2.9211    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5032    4.1826    0.3343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -2.9427   -0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9391   -3.5983   -0.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2855   -3.2332   -1.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -4.1769   -0.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3562   -2.0387   -0.8054 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3978   -0.5933   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6512   -0.8966    1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111   -2.3099    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   -3.3623    0.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8803   -2.9492    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 20  2  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17693

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/FERWCFYKULABCE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(COCCN)C2=CC3=C(OC(=O)C=C3C)C(C)=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO4/c1-9-6-15(19)22-16-10(2)17-13(7-12(9)16)14(11(3)21-17)8-20-5-4-18/h6-7H,4-5,8,18H2,1-3H3

> <INCHI_KEY>
FERWCFYKULABCE-UHFFFAOYSA-N

> <FORMULA>
C17H19NO4

> <MOLECULAR_WEIGHT>
301.342

> <EXACT_MASS>
301.131408096

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.001523258918732

> <JCHEM_AVERAGE_POLARIZABILITY>
33.42201841607785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-aminoethoxy)methyl]-2,5,9-trimethyl-7H-furo[3,2-g]chromen-7-one

> <JCHEM_LOGP>
2.033653261

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_POLAR_SURFACE_AREA>
74.69

> <JCHEM_REFRACTIVITY>
84.3795

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
amotosalen

> <JCHEM_VEBER_RULE>
0

$$$$