1614
  -OEChem-10051719363D

 26 27  0     1  0  0  0  0  0999 V2000
    2.3146   -1.5814    0.3160 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2505    0.5007   -0.4564 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5175   -0.0487    0.0383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    0.3543    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1151   -0.0376   -0.3880 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7517    0.4290    0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508   -0.7071    0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3856   -0.5889    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055    1.6438    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200    0.6001   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7730   -1.4166   -0.9523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.7364   -0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4936   -0.8840   -0.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -0.3549    1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5233    1.3251    1.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0098    0.7015   -1.1912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3516   -1.6516    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8348    2.5248   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5004   -1.7147   -1.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7755   -2.1859   -0.1721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7927   -1.4186   -1.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5743    2.6710   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7598    0.8579    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6438   -0.7276    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795   -1.3888   -1.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2538   -0.9334    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01509

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N)CC1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO2/c1-7(11)4-8-2-3-9-10(5-8)13-6-12-9/h2-3,5,7H,4,6,11H2,1H3

> <INCHI_KEY>
NGBBVGZWCFBOGO-UHFFFAOYSA-N

> <FORMULA>
C10H13NO2

> <MOLECULAR_WEIGHT>
179.2157

> <EXACT_MASS>
179.094628665

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990268808556068

> <JCHEM_AVERAGE_POLARIZABILITY>
19.500130371486193

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2H-1,3-benzodioxol-5-yl)propan-2-amine

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.4274839493333333

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.011411157347462

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
49.472100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$