2350
  -OEChem-10051720443D

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    0.6977    0.1386   -0.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4835   -0.2947   -1.2823 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    0.2154    1.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0798   -1.9767   -1.2946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -0.2854    0.4707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5819   -0.5757   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8557    0.7990    1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8818   -0.8807    0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1775    0.4515    2.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081   -0.0681    1.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6196   -0.2569    0.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9059   -0.2366    0.3805 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8262    0.9815   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    0.8065    0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3375   -1.6329   -0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9534    1.0068    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9529    1.5361   -1.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9099    0.7726   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9469   -2.4280    0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9387    1.9685    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9383    2.4977   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -3.7024    0.5139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9313    2.7139   -0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -3.2225   -1.6495 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -4.1150   -0.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2331   -1.2178    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7242    0.2810   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0774    0.9453    2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    1.7616    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6268   -1.0242   -0.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7845   -1.8297    0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0395   -0.4276    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563    1.2902    2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4385   -0.9663    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7777    0.7676    2.4820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4899   -1.1616    0.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5508   -0.4393    1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -0.2325    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1125    1.8311    0.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    1.2368   -0.6227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687    0.4349    2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971    1.3771   -1.8009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1287   -2.0980    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7058    2.1268    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    3.0695   -2.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158   -4.3730    1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -3.4956   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3796   -5.1039   -1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  7  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB04890

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCN1CCC(CC1)OC(C1=CC=C(Cl)C=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H25ClN2O3/c22-17-8-6-16(7-9-17)21(19-4-1-2-12-23-19)27-18-10-14-24(15-11-18)13-3-5-20(25)26/h1-2,4,6-9,12,18,21H,3,5,10-11,13-15H2,(H,25,26)

> <INCHI_KEY>
YWGDOWXRIALTES-UHFFFAOYSA-N

> <FORMULA>
C21H25ClN2O3

> <MOLECULAR_WEIGHT>
388.888

> <EXACT_MASS>
388.155370383

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016558066558025834

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18390586924668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4-[(4-chlorophenyl)(pyridin-2-yl)methoxy]piperidin-1-yl}butanoic acid

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
0.5525555341959515

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.101605229301741

> <JCHEM_PKA_STRONGEST_BASIC>
9.390604878985322

> <JCHEM_POLAR_SURFACE_AREA>
62.660000000000004

> <JCHEM_REFRACTIVITY>
105.09880000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$