3343
  -OEChem-10051719333D

 43 44  0     1  0  0  0  0  0999 V2000
   -2.2513    0.8985   -2.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0411   -2.8893   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4399    1.3542    1.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5613   -0.9925    1.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2456    0.9866   -0.7906 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.3542   -0.2521 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6984    1.0740   -0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9468    0.3654   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    1.0251   -0.7976 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4241   -1.1296   -0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    0.5208   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649    0.3890   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5410    1.0516    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6283   -0.5075   -0.9561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3777    1.1787    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6699   -0.9689   -0.4057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234   -1.5555    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5312    0.5923    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7433    0.5407    1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8306   -1.0185   -0.4672 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3882   -0.4945    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7543   -0.7748    0.8006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4605    0.4449    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    2.1450   -0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7091    1.0263   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886   -0.6856   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492    0.4257    0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2508    1.9813   -0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    2.0983   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6526   -1.6885   -0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3495   -1.6352   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853   -1.2819   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    1.8561    1.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -0.9182   -1.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2100    2.2440    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9604   -1.5815   -0.9544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.2743   -2.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1669    0.9574    2.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3291   -1.8237   -1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6514   -1.2382    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2973   -3.2732   -0.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1746    0.7867    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7993   -0.5138    1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 21  1  0  0  0  0
  4 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
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 10 32  1  0  0  0  0
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 17 22  1  0  0  0  0
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 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01288

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CC1=CC=C(O)C=C1)NCC(O)C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO4/c1-11(6-12-2-4-14(19)5-3-12)18-10-17(22)13-7-15(20)9-16(21)8-13/h2-5,7-9,11,17-22H,6,10H2,1H3

> <INCHI_KEY>
LSLYOANBFKQKPT-UHFFFAOYSA-N

> <FORMULA>
C17H21NO4

> <MOLECULAR_WEIGHT>
303.3529

> <EXACT_MASS>
303.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9819048320322975

> <JCHEM_AVERAGE_POLARIZABILITY>
31.751678012565584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)benzene-1,3-diol

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.4733138523817904

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.236044478004423

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.845503395735152

> <JCHEM_PKA_STRONGEST_BASIC>
9.631407912741809

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
84.9976

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$