IOK
  Mrv0541 02241213472D          

 31 34  0  0  0  0            999 V2000
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   -5.9630    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6774    3.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3919    2.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9630    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5340    4.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051    4.2921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1051    5.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3906    3.8796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3489    6.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0649    2.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6108    4.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB07991

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(CCC1=CC=C(O)C=C1)NC(=O)CC1=C(NC2=C1C=CC=C2)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N2O2/c1-18(11-12-19-13-15-21(29)16-14-19)27-25(30)17-23-22-9-5-6-10-24(22)28-26(23)20-7-3-2-4-8-20/h2-10,13-16,18,28-29H,11-12,17H2,1H3,(H,27,30)/t18-/m1/s1

> <INCHI_KEY>
APLJSSOXDWUNGV-GOSISDBHSA-N

> <FORMULA>
C26H26N2O2

> <MOLECULAR_WEIGHT>
398.4968

> <EXACT_MASS>
398.199428086

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0031120655560800702

> <JCHEM_AVERAGE_POLARIZABILITY>
44.86403271359379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2R)-4-(4-hydroxyphenyl)butan-2-yl]-2-(2-phenyl-1H-indol-3-yl)acetamide

> <ALOGPS_LOGP>
5.09

> <JCHEM_LOGP>
5.264428726333334

> <ALOGPS_LOGS>
-6.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.751059790764554

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.505600051902944

> <JCHEM_PKA_STRONGEST_BASIC>
-2.019539596426408

> <JCHEM_POLAR_SURFACE_AREA>
65.12

> <JCHEM_REFRACTIVITY>
120.55300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07991

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1R)-3-(4-HYDROXYPHENYL)-1-METHYLPROPYL]-2-(2-PHENYL-1H-INDOL-3-YL)ACETAMIDE

$$$$