46836227
  -OEChem-05201910533D

 55 56  0     0  0  0  0  0  0999 V2000
    7.1855   -1.5370    2.9232 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6971   -2.3068   -3.9341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4108   -2.2264    1.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1196    2.0692    0.8638 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    1.9119   -1.2602 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5869   -0.9931   -0.1182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7575   -1.3725    0.8156 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4610    2.5544   -1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    3.3116   -0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1037    1.5437   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1264    2.4271   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854    0.8304   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2337    1.2696    0.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6114    1.1868   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9083   -0.2024   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -0.2232    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7409    0.4264   -0.8109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    0.6314    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0442   -0.1212    1.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    2.4609    2.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0721   -0.9539   -0.8519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3325   -1.6730    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0156   -1.1162   -1.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702   -0.7135    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855   -2.1542   -2.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7304   -1.9318    0.0996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171    2.0327   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154    3.2829   -1.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6440    3.9007    0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9158    4.0406   -1.5468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3675    0.7943   -0.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4532    2.0618    0.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0444    1.5657   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    0.3302   -2.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -0.9243    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2564    0.2989    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0071    0.3874   -1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6152    0.7036    2.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5607   -0.6121    2.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    2.0849    2.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6572    2.0428    1.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6855    3.5522    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232   -1.5171   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8240   -0.2432   -1.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669   -1.4350   -1.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254   -0.1485   -2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377   -2.4711    0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752   -2.2090    1.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183   -1.9194   -2.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7481    0.1260    2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0005   -0.2947    0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2995   -3.1398   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1600   -0.4528    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 25  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB15147

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(CCCCCCC(=O)NO)=NC2=CC(=CC=C12)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)

> <INCHI_KEY>
GISXTRIGVCKQBX-UHFFFAOYSA-N

> <FORMULA>
C19H28Cl2N4O2

> <MOLECULAR_WEIGHT>
415.36

> <EXACT_MASS>
414.1589316

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01983941195048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}-N-hydroxyheptanamide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.7227934753729106

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.28717943306302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.916229892179565

> <JCHEM_PKA_STRONGEST_BASIC>
7.204520939025432

> <JCHEM_POLAR_SURFACE_AREA>
70.39

> <JCHEM_REFRACTIVITY>
110.30519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$