44224261
  -OEChem-10051721133D

 42 44  0     0  0  0  0  0  0999 V2000
    1.5217   -4.9038    0.0891 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4843    3.7315    0.1365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1229   -2.0821   -0.0158 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9300    0.9508   -0.1573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1642    1.0151    0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1148   -1.0544    0.3660 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    0.5903   -0.0681 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    0.4989    1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1791    0.8241   -0.9414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134   -0.9439    1.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.6292   -0.9631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2916    2.1065    0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6209   -2.4258    0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0833    1.8859   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897    3.4094    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9601    2.9684   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0871    4.4918   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4620    4.2713   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -2.4665   -0.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9544    0.2089   -0.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002   -1.2569   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0806   -2.5056   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3664   -1.9861   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807   -3.3467   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -3.3520   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2838    1.1342    1.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6394    0.5208    2.0926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7684    1.0758   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628    1.4446   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1822   -1.6036    1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3498   -1.2534    2.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710   -0.7029   -1.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.2737   -1.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450   -3.0928   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6928   -2.8310    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    2.8910   -0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2846    5.5134   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200   -0.1578   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    5.1151   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0627   -2.5398   -1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3711   -1.5916   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6312   -4.2100   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  3  0  0  0  0
 20 21  1  0  0  0  0
 21 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 24 25  2  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08021

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=C(N2CCN(CC#C)CC2)C(NC(=O)C2=CC=C(Br)O2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17BrClN3O2/c1-2-8-22-9-11-23(12-10-22)17-13(20)4-3-5-14(17)21-18(24)15-6-7-16(19)25-15/h1,3-7H,8-12H2,(H,21,24)

> <INCHI_KEY>
MEFJFXHHHNDHEN-UHFFFAOYSA-N

> <FORMULA>
C18H17BrClN3O2

> <MOLECULAR_WEIGHT>
422.703

> <EXACT_MASS>
421.019267157

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08238811392696567

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22527800072701

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-bromo-N-{3-chloro-2-[4-(prop-2-yn-1-yl)piperazin-1-yl]phenyl}furan-2-carboxamide

> <ALOGPS_LOGP>
3.50

> <JCHEM_LOGP>
3.3817765439999996

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.224352297715397

> <JCHEM_PKA_STRONGEST_BASIC>
5.953209021803801

> <JCHEM_POLAR_SURFACE_AREA>
48.720000000000006

> <JCHEM_REFRACTIVITY>
104.2509

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$