158781
  -OEChem-10051719113D

 59 62  0     0  0  0  0  0  0999 V2000
    5.0424    2.1696   -1.1918 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7462    1.9294   -2.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606   -0.1178   -3.2548 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3600   -1.0379   -0.3632 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5710   -0.1456    1.2431 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    2.4592    0.3668 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0477    1.1850    2.2355 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1443    2.8801    1.3627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1781    2.1552    2.4896 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.8601    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6277    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7861   -1.1486    0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8863    0.0856   -0.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4729   -1.9805   -1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958   -2.2668    1.8009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    3.1429    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6667    1.7849    1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364   -1.6160   -0.8863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5893   -2.8439    2.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809    0.5617   -2.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5796   -0.7678   -1.8064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911   -2.1234    0.1904 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641   -3.4169    1.6777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6505   -0.9339   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231   -0.4266   -1.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0346   -1.7823    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0443   -0.5809   -0.4113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4403    0.5381    0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -1.3897   -1.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7943    0.8460    0.4595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3651   -1.0817   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4775    1.3990    0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7566    0.0360   -0.1434 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -2.9947   -0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520   -2.0179   -2.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9349   -3.1059    1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6538   -1.8983    2.5197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7977    3.2967   -0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    3.0758    1.4761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    4.0366    0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    2.6809    0.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3574    1.6799    2.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3041    0.9298    0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -3.6350    3.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0315   -2.0699    3.2267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    1.4101   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0384   -0.3715   -2.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422   -2.8001    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2484   -4.1790    1.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -2.6419    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4505   -3.8866    2.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3886    0.2338   -2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6024    2.2343   -3.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5527    3.6987    1.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB00275

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCC1=NC(=C(N1CC1=CC=C(C=C1)C1=C(C=CC=C1)C1=NN=NN1)C(O)=O)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N6O3/c1-4-7-19-25-21(24(2,3)33)20(23(31)32)30(19)14-15-10-12-16(13-11-15)17-8-5-6-9-18(17)22-26-28-29-27-22/h5-6,8-13,33H,4,7,14H2,1-3H3,(H,31,32)(H,26,27,28,29)

> <INCHI_KEY>
VTRAEEWXHOVJFV-UHFFFAOYSA-N

> <FORMULA>
C24H26N6O3

> <MOLECULAR_WEIGHT>
446.5016

> <EXACT_MASS>
446.206638728

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9006130940999542

> <JCHEM_AVERAGE_POLARIZABILITY>
47.52384277662581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(2-hydroxypropan-2-yl)-2-propyl-1-{[2'-(1H-1,2,3,4-tetrazol-5-yl)-[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.1579002673482983

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.943020612909525

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8851026710720384

> <JCHEM_PKA_STRONGEST_BASIC>
5.325080924969429

> <JCHEM_POLAR_SURFACE_AREA>
129.81

> <JCHEM_REFRACTIVITY>
137.3237

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$