13073989
  -OEChem-01132018353D

 46 47  0     1  0  0  0  0  0999 V2000
   -2.8138    2.5162   -2.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9370   -1.4238    2.3235 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5085   -1.1599   -0.1460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0180   -2.2135   -2.3563 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1188    1.4274   -0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0276   -2.2042   -0.2160 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4413    0.9109   -0.4006 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2774    0.6915    0.8735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6691    1.7022   -1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0530    2.2459   -0.8501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2502   -0.3754   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6773    0.1960    0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8257    1.2578   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0687   -0.0117   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2724    1.6449    1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6983    1.1146    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9149   -1.1676    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805   -0.9225    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    0.7340    2.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2384   -0.5496    1.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9917    0.6572    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084   -1.6250    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468   -0.7126    0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6454   -2.7328   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9625    1.6443   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3396    1.6287    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -0.0186    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8219    0.8313   -1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1637    2.4489   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2220    2.2796    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9420    3.1987   -0.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8243   -0.2020   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6218   -1.0993   -0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2045   -0.8628   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7115   -0.2418   -1.4914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804    2.6412    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    2.1831    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1161   -1.8878    0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3064    3.1479   -2.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3381    1.0310    3.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    1.3728    0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3943   -2.6947    0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5286   -2.8498    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979   -2.1418    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5017   -2.1325   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9966   -3.7762   -1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 39  1  0  0  0  0
  2 20  1  0  0  0  0
  2 44  1  0  0  0  0
  3 23  1  0  0  0  0
  3 45  1  0  0  0  0
  4 24  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6 18  1  0  0  0  0
  6 24  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 35  1  0  0  0  0
 15 19  2  0  0  0  0
 15 36  1  0  0  0  0
 16 21  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02956

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O4/c1-12(8-13-2-5-15(22)6-3-13)19-10-18(24)14-4-7-17(23)16(9-14)20-11-21/h2-7,9,11-12,18-19,22-24H,8,10H2,1H3,(H,20,21)

> <INCHI_KEY>
AGNKCOPRTTVLOZ-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O4

> <MOLECULAR_WEIGHT>
330.384

> <EXACT_MASS>
330.157957196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001833857255518

> <JCHEM_AVERAGE_POLARIZABILITY>
34.325018275019694

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
0.8827575778060607

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.423497886848816

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.593195051881978

> <JCHEM_PKA_STRONGEST_BASIC>
9.644398775925403

> <JCHEM_POLAR_SURFACE_AREA>
101.82

> <JCHEM_REFRACTIVITY>
93.38920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.31e-01 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

$$$$