23653533
  -OEChem-10051721063D

 63 65  0     0  0  0  0  0  0999 V2000
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   -5.9743    0.3448   -0.5048 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    1.7475   -0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    1.1500    0.2049 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2877   -0.5886   -0.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9832    1.0851    1.4855 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497    3.4310    0.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9940    2.1434   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220    3.1238    1.4843 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8028    1.3684   -0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3334    2.3421    0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9226    0.0648    0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5300    0.2590   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154   -1.2516   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6630   -0.8220   -0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5484   -2.3327   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1723   -2.1179   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3820    0.6390   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642    0.5600   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5610    1.6411   -0.7796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941   -0.5905    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6140    0.4160   -0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266   -3.7853    0.7533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5759   -1.9051    0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7149    2.7342   -1.3918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -4.9132    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7074    0.7934    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1932    0.6536    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4158    3.9364    0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171    4.1148   -0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5301    1.5160    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0007    2.5384    2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1749    0.4238   -1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3480    1.9244   -1.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7537    2.9861    0.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    2.0647    1.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.2797    0.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4872   -1.4282    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2585   -1.4286   -0.4354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0469    2.5380   -1.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9573   -1.4281    0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2867   -3.0496    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -4.1813    1.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4090   -2.1646   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9540   -1.7742    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1206    3.3327   -0.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07626

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC1=C(NC(=O)C2=CC(C)=C(OCCN)C(C)=C2)C=C(C=C1Cl)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H32ClN3O3/c1-4-30-23-20(25)14-19(28-9-6-5-7-10-28)15-21(23)27-24(29)18-12-16(2)22(17(3)13-18)31-11-8-26/h12-15H,4-11,26H2,1-3H3,(H,27,29)

> <INCHI_KEY>
CKBBGCJYKCLKHE-UHFFFAOYSA-N

> <FORMULA>
C24H32ClN3O3

> <MOLECULAR_WEIGHT>
445.982

> <EXACT_MASS>
445.213219612

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9954463350850841

> <JCHEM_AVERAGE_POLARIZABILITY>
50.70409361940123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-aminoethoxy)-N-[3-chloro-2-ethoxy-5-(piperidin-1-yl)phenyl]-3,5-dimethylbenzamide

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
4.898909681666667

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.722811476582896

> <JCHEM_PKA_STRONGEST_BASIC>
9.27974082956911

> <JCHEM_POLAR_SURFACE_AREA>
76.82000000000001

> <JCHEM_REFRACTIVITY>
128.67409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$