4359
  -OEChem-10051720203D

 54 54  0     0  0  0  0  0  0999 V2000
   -3.2987    2.0063   -1.2005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    0.2796    0.3233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0157    1.9092    0.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6440   -0.4147   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6075   -1.1019    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0612   -1.4151   -1.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9823   -2.3203    1.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4387   -2.6332   -0.7092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4198   -3.3063    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887    1.5983   -0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    0.7051    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    1.8580    0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988    1.4475   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    0.4341   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    2.8152   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445    3.0976    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5687   -0.4743    0.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8327   -0.7550   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7535   -1.7359    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269   -1.9944   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2079    0.3405   -0.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9454   -0.3929    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5003   -1.4250    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8630   -1.7577   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3086   -0.9311   -2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854   -2.0034    1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7387   -2.8225    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1145   -3.3529   -1.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -2.3295   -0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208   -4.1311    0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2444   -3.7450   -0.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183   -0.1371    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0678    1.1355   -1.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    2.5569   -0.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4853    1.1733    1.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667   -0.2513    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4716    0.8975    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1985    2.2751    1.4441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0553    1.3933   -0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263   -0.0138   -1.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2113    2.3877   -1.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5557    3.7634   -0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8455   -0.0151    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734   -1.4241    0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    3.5377    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8585    3.8171   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8338    1.3798    1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5559   -1.1693   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3630    0.1865   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2316   -2.6859    0.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0179   -1.3369    1.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7998   -2.4229   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6699   -2.6984    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897   -1.0677   -0.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  4  1  0  0  0  0
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  3 16  1  0  0  0  0
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 20 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03677

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCNC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-12-15-18-17(20)19-16-13-10-9-11-14-16/h16H,2-15H2,1H3,(H2,18,19,20)

> <INCHI_KEY>
LPXYBLIRYGCMPQ-UHFFFAOYSA-N

> <FORMULA>
C17H34N2O

> <MOLECULAR_WEIGHT>
282.4647

> <EXACT_MASS>
282.26711372

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.1407927298594154e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
37.01635056722344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclohexyl-3-decylurea

> <ALOGPS_LOGP>
5.76

> <JCHEM_LOGP>
4.874099805999999

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.552578861695393

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6160119429020419

> <JCHEM_POLAR_SURFACE_AREA>
41.13

> <JCHEM_REFRACTIVITY>
85.4298

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$