16741228
  -OEChem-10311712503D

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    3.8711    0.6396   -0.3298 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6766    0.5959   -1.5285 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2950   -1.5184    1.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    1.7585    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5924   -2.7191    1.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8154    0.1453   -2.7087 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7731    0.0720   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6739   -3.8388    1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6156   -0.5420   -1.4149 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4180    2.4826    1.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    1.6108   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5522   -1.3682   -1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4805   -0.3401   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9481    0.8014   -2.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1215    1.1033   -0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6523   -0.5788   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07984

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC[C@@H](CO)NC(=O)CC1=C(C)N(C(=O)C2=CC=C(Cl)C=C2)C2=C1C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25ClN2O4/c1-4-17(13-27)25-22(28)12-19-14(2)26(21-10-9-18(30-3)11-20(19)21)23(29)15-5-7-16(24)8-6-15/h5-11,17,27H,4,12-13H2,1-3H3,(H,25,28)/t17-/m0/s1

> <INCHI_KEY>
GKJWXEORYGBJFS-KRWDZBQOSA-N

> <FORMULA>
C23H25ClN2O4

> <MOLECULAR_WEIGHT>
428.909

> <EXACT_MASS>
428.150285005

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
45.196647430624616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]ethanimidic acid

> <ALOGPS_LOGP>
3.93

> <JCHEM_LOGP>
4.015007366333332

> <ALOGPS_LOGS>
-5.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.097898621732543

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.23154341325528

> <JCHEM_PKA_STRONGEST_BASIC>
3.077800933063234

> <JCHEM_POLAR_SURFACE_AREA>
84.05

> <JCHEM_REFRACTIVITY>
117.28629999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2S)-1-hydroxybutan-2-yl]ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$