60789
  -OEChem-10051719293D

 46 47  0     1  0  0  0  0  0999 V2000
    3.2944    1.9247   -1.4209 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1604   -2.3805   -1.2417 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -1.6052    0.7158 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8614   -1.8056    0.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7922    1.2844   -0.1473 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6573    1.2884   -0.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9193    0.4350   -0.0821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3972    0.4516   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0011    0.5010    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1834    1.2787   -0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    1.3715   -0.1062 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4329    0.4543   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    0.5715    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   -0.5442   -0.6729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4106    0.9720    1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991   -0.1692   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9967    0.3336    1.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   -1.2822   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5770    0.2341    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1559   -0.9312   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1535   -0.4286    1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8325   -0.8931    0.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7332   -1.0610    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    2.1083    0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6387    1.7438   -1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9269   -0.0406    0.9070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -0.3753   -0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3751   -0.3640   -0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4293    0.0039    0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9970    0.0624    1.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0069   -0.3210   -0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1886    2.1085    0.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1874    1.7458   -1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061    2.2135    0.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8144    1.7094   -1.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -0.8432   -1.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2226    1.8477    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5560   -0.0756   -2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    0.8207    2.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1571    2.3579   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.5425    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5973   -1.4194   -1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5981   -0.5266    2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4234   -2.4976   -1.8654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888   -2.3495    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1232   -2.1691   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 40  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3 22  1  0  0  0  0
  3 45  1  0  0  0  0
  4 23  1  0  0  0  0
  4 46  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 35  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
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  8 28  1  0  0  0  0
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  9 31  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H](CNCCCCC1=CC=C(O)C=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO4/c20-15-7-4-13(5-8-15)3-1-2-10-19-12-18(23)14-6-9-16(21)17(22)11-14/h4-9,11,18-23H,1-3,10,12H2/t18-/m0/s1

> <INCHI_KEY>
IIRWWTKISYTTBL-SFHVURJKSA-N

> <FORMULA>
C18H23NO4

> <MOLECULAR_WEIGHT>
317.3795

> <EXACT_MASS>
317.162708229

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9870782257939635

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54409065331695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(1R)-1-hydroxy-2-{[4-(4-hydroxyphenyl)butyl]amino}ethyl]benzene-1,2-diol

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
1.9953032245022404

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.442234462502894

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.966535321932891

> <JCHEM_PKA_STRONGEST_BASIC>
9.759931277265375

> <JCHEM_POLAR_SURFACE_AREA>
92.95

> <JCHEM_REFRACTIVITY>
89.78080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$