40589
  -OEChem-10051722053D

 54 56  0     0  0  0  0  0  0999 V2000
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    2.9737    0.3605   -0.1459 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8008   -0.4359    0.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9478   -0.2793   -1.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1025   -0.7624   -0.5148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    1.5426    0.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125    1.2393   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3169    1.9661    0.4499 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2829    0.0727    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6157    0.8950    0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -1.1448    0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772   -0.5935   -0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7469    0.4417    1.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626   -0.9177   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9077   -2.6346    0.4337 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4825   -0.8791   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    0.1560    1.9344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9199   -0.5044    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0933   -1.0326    1.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -3.2324   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2711   -1.1256   -1.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374    0.0307   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238    2.3381   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346    2.7795   -0.0049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -1.5365   -1.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7112   -1.2299    0.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9146    1.3296    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    2.3904    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5690    1.6012   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8483   -0.8780   -1.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0961    0.9461    2.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8967   -0.2112   -0.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3429   -1.8898   -0.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09194

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN1C(=O)N(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)N=C1CC

> <INCHI_IDENTIFIER>
InChI=1S/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3

> <INCHI_KEY>
IZBNNCFOBMGTQX-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O

> <MOLECULAR_WEIGHT>
377.92

> <EXACT_MASS>
377.1982382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.23032908147728

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3,4-diethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.365726241999999

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.088044376722874

> <JCHEM_POLAR_SURFACE_AREA>
42.39

> <JCHEM_REFRACTIVITY>
106.57239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etoperidone

> <JCHEM_VEBER_RULE>
0

$$$$