6917698
  -OEChem-10051719193D

 61 63  0     1  0  0  0  0  0999 V2000
    8.2211    1.8052   -0.2837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.7926    2.3387    0.1511 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2802    1.4406   -1.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2548   -1.8367   -0.3960 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    2.1773    1.5445 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -1.5602    0.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069   -1.0564    0.5325 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.0424    0.6452    0.2858 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.1676   -0.9184 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287    1.1589    0.6075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2602    0.9530   -0.5459 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1798    0.5059    1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6459   -0.5194   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2518   -0.9476    1.6439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6257   -2.4458    0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9545   -2.5044   -0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.2086    0.7906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.7590    0.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2298    2.8587   -1.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4731    0.5813    0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270   -0.7757    0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6214    1.3672    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1361   -0.7958   -0.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7292   -1.3467   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8234    0.7961   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774   -0.5609   -0.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1979   -0.0870    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9717   -0.4459   -1.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -2.9356   -0.2300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0949    0.9723    1.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8687    0.6132   -1.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9303    1.3224    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    2.2305    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1871    1.5015   -0.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6892    1.0795    2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9236    0.5380    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751   -0.5701   -1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -1.1058   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156   -1.3115    2.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -1.5712    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -3.0365   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.9290    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0979   -0.1578   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -2.1226   -1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550   -3.5539   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -2.2145    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.7146    0.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7909    3.2257   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    3.1627   -2.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    3.3150   -1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5826    2.4270    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8325   -2.3949   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5864   -0.3447    1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9278   -0.9946   -2.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9221   -0.6120   -0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1023   -2.1530   -1.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840   -3.4054   -0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2541   -3.4514    0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384   -3.0606   -1.2833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1483    1.5209    2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5194    0.8859   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00604

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CO[C@H]1CN(CCCOC2=CC=C(F)C=C2)CC[C@H]1NC(=O)C1=CC(Cl)=C(N)C=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22+/m1/s1

> <INCHI_KEY>
DCSUBABJRXZOMT-IRLDBZIGSA-N

> <FORMULA>
C23H29ClFN3O4

> <MOLECULAR_WEIGHT>
465.945

> <EXACT_MASS>
465.183062343

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9455220539945779

> <JCHEM_AVERAGE_POLARIZABILITY>
49.11181362713521

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-5-chloro-N-[(3S,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
2.491358864666666

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.768892546739217

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.575677583723474

> <JCHEM_PKA_STRONGEST_BASIC>
8.239418548430011

> <JCHEM_POLAR_SURFACE_AREA>
86.05000000000001

> <JCHEM_REFRACTIVITY>
122.9349

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$