92002910
  -OEChem-01132019243D

 53 54  0     1  0  0  0  0  0999 V2000
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    1.2963    3.8649   -1.7599 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9243   -3.7696    0.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6160   -2.0311    2.2352 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -2.7867    0.8374 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -0.6075   -2.9537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    2.5607    1.3327 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1487   -1.2837   -1.8214 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5496    1.8623    1.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4985    0.4761    0.8877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2107    3.0747   -0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2420    3.3564   -0.4277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7936    1.7776    3.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611   -0.1069    0.5995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    2.1031   -0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7337    0.9836   -1.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2214    2.0679    0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.9006    1.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4846    0.1487   -0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5142   -0.1710   -1.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0019    0.9134    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483   -0.2061   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7556   -1.4389    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7434   -0.3895   -0.8884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3790   -1.1832    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0585   -1.4153   -2.6747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1872   -1.4064   -1.4620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3693    2.4598    1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270   -0.2235    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9563    0.4866   -0.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798    2.4262   -0.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    4.0113   -0.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1730    3.3341    1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6631    4.1294    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220    1.1814    3.5626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7654    1.3243    3.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968    2.7745    3.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    1.0709   -1.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    2.9320    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206   -1.1111    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9992    0.7676   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    4.6650   -1.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8846    0.8941    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2455   -2.0570    2.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1702   -0.1506   -1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583   -2.0941   -1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0607   -2.4244   -3.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3722   -0.3328   -1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8445   -3.9905   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02963

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(CC(C)NCC(O)C2=CC(NC=O)=C(OS(O)(=O)=O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O7S/c1-13(9-14-3-6-16(27-2)7-4-14)20-11-18(23)15-5-8-19(28-29(24,25)26)17(10-15)21-12-22/h3-8,10,12-13,18,20,23H,9,11H2,1-2H3,(H,21,22)(H,24,25,26)

> <INCHI_KEY>
SYCKLDLMANMYDY-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O7S

> <MOLECULAR_WEIGHT>
424.47

> <EXACT_MASS>
424.130422295

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002249688153170837

> <JCHEM_AVERAGE_POLARIZABILITY>
41.898613453006284

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-formamido-4-(1-hydroxy-2-{[1-(4-methoxyphenyl)propan-2-yl]amino}ethyl)phenyl]oxidanesulfonic acid

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
1.0150092623237712

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.161372831656823

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.1522625619838616

> <JCHEM_PKA_STRONGEST_BASIC>
9.647046762453714

> <JCHEM_POLAR_SURFACE_AREA>
134.18999999999997

> <JCHEM_REFRACTIVITY>
107.8633

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-hydroxy-5-(1-hydroxy-2-{[1-(4-hydroxyphenyl)propan-2-yl]amino}ethyl)phenyl]formamide

> <JCHEM_VEBER_RULE>
0

$$$$