52953008
  -OEChem-04062116243D

 39 40  0     1  0  0  0  0  0999 V2000
   -2.8498    2.1853    0.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3134    1.0662   -0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445   -1.4449    0.5931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    0.2392   -0.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732    0.9759   -0.5021 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9323    0.3773   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1567    1.2403   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9794    0.1289   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4378    0.5372   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.6604    1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -0.2443   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5300   -0.7207   -1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    0.1973    1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228    0.0023    1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2465   -0.9022   -0.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.7790    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6419   -1.5018   -0.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6523   -0.5840    1.4301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2029   -1.4333    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319   -0.0009    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4301   -0.7056   -0.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190    1.2581   -1.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -0.5669   -0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    0.1268    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1134    2.1841    0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1339    1.5270   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324    1.3023   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    1.2646    1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001   -0.3500   -2.2104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1003   -0.7839   -2.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1238    0.8394    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0539    2.7053    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    0.1057    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7125   -1.5086   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0703   -2.1637   -1.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0874   -0.5336    2.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0680   -2.0422    0.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4881   -2.0110   -0.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4711   -1.3555    1.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 32  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  1  0  0  0  0
  3 38  1  0  0  0  0
  3 39  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03332

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CC=C(CCNC[C@H](O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O/c17-15-8-6-13(7-9-15)10-11-18-12-16(19)14-4-2-1-3-5-14/h1-9,16,18-19H,10-12,17H2/t16-/m0/s1

> <INCHI_KEY>
TUAHDMSPHZSMQN-INIZCTEOSA-N

> <FORMULA>
C16H20N2O

> <MOLECULAR_WEIGHT>
256.349

> <EXACT_MASS>
256.157563272

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999503289871302

> <JCHEM_AVERAGE_POLARIZABILITY>
29.60599603509177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-2-{[2-(4-aminophenyl)ethyl]amino}-1-phenylethan-1-ol

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.0854680720000003

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.120924682458341

> <JCHEM_PKA_STRONGEST_BASIC>
9.706317789503583

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
79.33650000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(2-{4-[2-(2-amino-1,3-thiazol-4-yl)acetamido]phenyl}ethyl)[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$