71897
  -OEChem-10051722053D

 42 44  0     0  0  0  0  0  0999 V2000
    6.6308   -2.2125   -0.5367 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026    0.0391    0.6988 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0970    0.1255    0.1383 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2161    0.3100    1.1611 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3870   -0.1055    0.6487 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    0.6733   -0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616   -1.0922    1.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    1.1941   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010   -0.6296    1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -0.4060    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    0.7777    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4818    0.2364   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4434    0.3500    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2891   -0.9086   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1107    1.4973   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0729   -0.0239   -1.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542   -0.3201   -0.6979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6691   -0.7972   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4909    1.6086   -0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    0.4614   -0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5347   -0.7777   -1.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7984    1.5506   -0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2406   -0.0308   -1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1476   -1.8572    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2014   -1.5650    1.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5690    1.5746   -1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2180    2.0284    0.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6508    0.0064    2.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -1.5152    1.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -1.1490   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4243   -0.9011    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7540    1.2940   -0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9367    1.5194    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8268   -1.8943   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383    2.4129    0.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6707   -0.0774   -2.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9595    2.5883   -0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1707   -0.2221    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3444    0.5635   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3559   -0.0597   -1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3062   -0.8906   -2.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8804   -1.7468   -1.0742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  2  0  0  0  0
  5 17  1  0  0  0  0
  5 38  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
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 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  0  0  0  0
 15 35  1  0  0  0  0
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 16 36  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09197

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1N=C(CCN2CCN(CC2)C2=CC(Cl)=CC=C2)C=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)

> <INCHI_KEY>
DOTIMEKVTCOGED-UHFFFAOYSA-N

> <FORMULA>
C16H21ClN4

> <MOLECULAR_WEIGHT>
304.82

> <EXACT_MASS>
304.1454744

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.30308696557948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.0791569890000003

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.240218552910068

> <JCHEM_PKA_STRONGEST_BASIC>
7.702506583049649

> <JCHEM_POLAR_SURFACE_AREA>
35.16

> <JCHEM_REFRACTIVITY>
88.96840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(3-chlorophenyl)-4-[2-(5-methyl-1H-pyrazol-3-yl)ethyl]piperazine

> <JCHEM_VEBER_RULE>
1

$$$$