44390222
  -OEChem-10261720063D

 40 43  0     0  0  0  0  0  0999 V2000
    6.3315    0.8212   -0.6609 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5216   -1.4768   -0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6150    1.7799   -0.3453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -0.8989   -0.1146 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.2818   -0.7937 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -2.4904    0.9021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278    1.6515    0.5254 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8228   -1.6566    0.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -1.3273    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -1.2109   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4666   -0.3734   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574   -2.8107    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6617    0.0097    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6495    0.5838   -0.8643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0004   -2.0105   -0.9124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9515    0.4309    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930   -0.3958   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486   -3.1706    1.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2903   -1.5892   -1.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7658   -0.3685   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7323    0.8524   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3997    2.0862    0.4653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4718    3.0181    0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6832    2.2352    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5829    2.4613   -0.2380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8070    3.5678    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -3.4676    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0333    0.6336    1.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    1.4949   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6466   -2.9623   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8719   -4.1195    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9229   -2.2118   -1.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7738   -0.1101   -1.0494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    2.1760    1.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399    2.3190    0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    4.0442    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5305    2.9390   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278    4.2470    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7058    3.4312    2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7852    4.0078    0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 25  1  0  0  0  0
  2 17  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 14  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 23 36  1  0  0  0  0
 24 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 38  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C([H])=C(S1)C(=O)C1=C2N=C([H])C([H])=C(N2N=C1[H])C1=C([H])C([H])=C([H])C(NC(=O)C([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H14N4O2S/c1-12(24)22-14-5-2-4-13(10-14)16-7-8-20-19-15(11-21-23(16)19)18(25)17-6-3-9-26-17/h2-11H,1H3,(H,22,24)

> <INCHI_KEY>
KZQWYRRAKXJLDE-UHFFFAOYSA-N

> <FORMULA>
C19H14N4O2S

> <MOLECULAR_WEIGHT>
362.41

> <EXACT_MASS>
362.083746881

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82863332771862

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.830143884333333

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.136357625639974

> <JCHEM_PKA_STRONGEST_BASIC>
0.4366564250254619

> <JCHEM_POLAR_SURFACE_AREA>
76.36000000000001

> <JCHEM_REFRACTIVITY>
111.11569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[3-(thiophene-2-carbonyl)pyrazolo[1,5-a]pyrimidin-7-yl]phenyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$