JK3
  Mrv0541 02241213482D          

 25 27  0  0  0  0            999 V2000
    1.5560    0.9948    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6473   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3924   -2.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -2.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3125   -2.1909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -1.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0853   -2.4880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3563   -1.1290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -0.8741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -1.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   -1.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9975   -0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    0.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998   -0.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133    0.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    0.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4110    0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4548    1.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395    1.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8525    2.1411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6810    2.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5095    3.7550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8773   -3.6430    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  6  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4 25  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  8  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08021

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08021

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-bromo-N-(3-chloro-2-(4-(prop-2-ynyl)piperazin-1-yl)phenyl)furan-2-carboxamide

$$$$