60846
  -OEChem-10051719093D

 61 63  0     1  0  0  0  0  0999 V2000
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   -2.0033    1.2291    2.0368 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6618    0.3095   -0.5713 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8341    1.5413    1.6470 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3551    1.6753   -0.5621 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3007    2.7131    1.2738 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0013    2.8371   -0.0267 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1281    1.6483   -0.3526 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.9717   -0.4751   -1.5925 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6829    4.1466   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8255    2.4888   -2.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2561   -1.5358   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293    1.7727    1.0456 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1980   -1.1231    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4619   -0.5585   -2.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338   -1.1893   -0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1365   -1.3554    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7965   -0.7908   -1.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0767   -3.7638    1.3433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5178   -1.4314   -0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   -0.4169    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0280   -2.7179   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671   -0.6890    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3579   -2.9900   -0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8485    0.9241    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -1.9755    0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5521    3.2773   -2.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5448   -1.5918   -1.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4353   -2.2377    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.1995   -3.4512   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC(=O)N(CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1)[C@@H](C(C)C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H29N5O3/c1-4-5-10-21(30)29(22(16(2)3)24(31)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)23-25-27-28-26-23/h6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H,31,32)(H,25,26,27,28)/t22-/m0/s1

> <INCHI_KEY>
ACWBQPMHZXGDFX-QFIPXVFZSA-N

> <FORMULA>
C24H29N5O3

> <MOLECULAR_WEIGHT>
435.5188

> <EXACT_MASS>
435.227039819

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9317214741131132

> <JCHEM_AVERAGE_POLARIZABILITY>
47.273098467087905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-methyl-2-(N-{[2'-(2H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}pentanamido)butanoic acid

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
5.2693789780000015

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.863477788585534

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.352682496455818

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6352506382992452

> <JCHEM_POLAR_SURFACE_AREA>
112.07000000000001

> <JCHEM_REFRACTIVITY>
134.7733

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$