3869
  -OEChem-10051719193D

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    0.7643   -3.3273   -0.4839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7902   -2.3015    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8240   -0.9732   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0137   -3.6332   -1.9611 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8815   -0.0133   -0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    0.3601    0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5559   -0.7248   -0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702    0.8948    0.7471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1477   -0.0540   -0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9531    1.5212   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790    0.4364   -1.2061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9775    1.5593   -1.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    1.7832    1.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1257    0.8342   -0.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    1.7528    0.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1059    2.6829    0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00598

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24)

> <INCHI_KEY>
SGUAFYQXFOLMHL-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O3

> <MOLECULAR_WEIGHT>
328.4055

> <EXACT_MASS>
328.178692644

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9165187242393862

> <JCHEM_AVERAGE_POLARIZABILITY>
36.834566289524936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.886505183063263

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.107054338746938

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.04959652157084

> <JCHEM_PKA_STRONGEST_BASIC>
9.800780452003565

> <JCHEM_POLAR_SURFACE_AREA>
95.58

> <JCHEM_REFRACTIVITY>
94.71520000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$