5489638
  -OEChem-10051722553D

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   -1.2095   -1.5973   -0.3827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7887   -1.9507    0.5772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    1.3354   -0.6749 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    1.2954    0.0072 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9231    0.1603    0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001   -1.7995    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    2.2519   -0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7586    1.4295    1.2089 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3055    1.2545   -0.9468 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    1.4085    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    1.3698    0.8318 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5682    0.3099   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926    0.8978   -0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520    0.3189    2.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734    0.0569    0.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4689    2.4842   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3164   -1.0880   -0.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167   -1.2431    0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -0.9698    1.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6014   -0.0880   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2062    0.8321    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3701   -3.2431    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5016   -2.1797    0.4417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858   -1.2980   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4359   -2.3439   -0.9418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5705    2.4083    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1006    0.3093   -1.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0672    2.0540   -1.6601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    2.3772    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1944    0.6255    1.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8743    1.5645    1.7169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    2.0138   -0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    0.5483    2.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.6584    1.6944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1007    0.2187    2.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0408    3.4540   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1799   -0.8515    2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461    0.7032   -1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3052    3.2454    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0001    0.1248    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4671    1.3359   -0.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8535   -2.9935    1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325   -1.4271   -2.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349   -3.2861   -1.3916 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 40  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  2  0  0  0  0
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 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12926

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](NCCN1C=NC2=C1C(=O)N(C)C(=O)N2C)[C@H](O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N5O3/c1-12(15(24)13-7-5-4-6-8-13)19-9-10-23-11-20-16-14(23)17(25)22(3)18(26)21(16)2/h4-8,11-12,15,19,24H,9-10H2,1-3H3/t12-,15-/m0/s1

> <INCHI_KEY>
UJSKUDDDPKGBJY-WFASDCNBSA-N

> <FORMULA>
C18H23N5O3

> <MOLECULAR_WEIGHT>
357.414

> <EXACT_MASS>
357.180089621

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
37.89121618131522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(2-{[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino}ethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
0.6006641933333325

> <ALOGPS_LOGS>
-2.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.888921384015525

> <JCHEM_PKA_STRONGEST_BASIC>
9.42743231910098

> <JCHEM_POLAR_SURFACE_AREA>
90.7

> <JCHEM_REFRACTIVITY>
97.5495

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cafedrine

> <JCHEM_VEBER_RULE>
0

$$$$