9865528
  -OEChem-04062116193D

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    0.6637    1.0507   -1.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    2.3478    0.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    1.3553    0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.8214   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5631    2.1184    1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8600   -0.4380    1.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3385   -2.7254   -0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7388   -1.4156    1.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9781   -2.5592    0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399    0.3905    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0297    0.3932    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1413   -0.3368    0.3958 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0529    0.2203   -0.4763 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122   -2.1364   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8999    2.5401    2.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9657   -1.8893   -1.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9845    1.5492    1.8152 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08893

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(CC(=O)NC2=CC=C(CCNC[C@H](O)C3=CC=CC=C3)C=C2)=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N4O2S/c22-21-25-18(14-28-21)12-20(27)24-17-8-6-15(7-9-17)10-11-23-13-19(26)16-4-2-1-3-5-16/h1-9,14,19,23,26H,10-13H2,(H2,22,25)(H,24,27)/t19-/m0/s1

> <INCHI_KEY>
PBAPPPCECJKMCM-IBGZPJMESA-N

> <FORMULA>
C21H24N4O2S

> <MOLECULAR_WEIGHT>
396.506

> <EXACT_MASS>
396.161996722

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0009128304896644

> <JCHEM_AVERAGE_POLARIZABILITY>
44.20288852562741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-amino-1,3-thiazol-4-yl)-N-[4-(2-{[(2R)-2-hydroxy-2-phenylethyl]amino}ethyl)phenyl]acetamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.8864113700000003

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.438041725992933

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.836274352409324

> <JCHEM_PKA_STRONGEST_BASIC>
9.621991311185106

> <JCHEM_POLAR_SURFACE_AREA>
100.27

> <JCHEM_REFRACTIVITY>
113.23109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-03 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

$$$$