24180125
  -OEChem-10112214583D

 57 62  0     0  0  0  0  0  0999 V2000
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    0.2479   -3.5001    3.3774 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2169    0.5864   -2.1872 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0781    0.9001   -0.2916 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    1.8417    0.4677 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5055    2.7409    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    2.5473   -0.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    3.9817    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0807    3.7880    0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9894    4.5051    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9828    2.8430    0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2244    2.0746    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1878    0.1882   -0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.6650   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4573    2.5388    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0960   -1.0353   -1.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5824   -0.0993   -0.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2310   -1.7924   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4797   -1.3223   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9490   -4.8378    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3450   -3.6672    0.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0107   -4.6890   -0.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17057

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=C(C=CC=C1)C1=CN2C(CN3CCNCC3)=CSC2=N1)C1=CN=C2C=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N7OS/c33-24(22-13-27-20-7-3-4-8-21(20)28-22)29-19-6-2-1-5-18(19)23-15-32-17(16-34-25(32)30-23)14-31-11-9-26-10-12-31/h1-8,13,15-16,26H,9-12,14H2,(H,29,33)

> <INCHI_KEY>
IASPBORHOMBZMY-UHFFFAOYSA-N

> <FORMULA>
C25H23N7OS

> <MOLECULAR_WEIGHT>
469.57

> <EXACT_MASS>
469.168479563

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9943579128507323

> <JCHEM_AVERAGE_POLARIZABILITY>
50.920430393205926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-(2-{3-[(piperazin-1-yl)methyl]imidazo[2,1-b][1,3]thiazol-6-yl}phenyl)quinoxaline-2-carboxamide

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
2.955363647666668

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.694354395752233

> <JCHEM_PKA_STRONGEST_BASIC>
9.2150065323027

> <JCHEM_POLAR_SURFACE_AREA>
87.45

> <JCHEM_REFRACTIVITY>
144.00609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-cyclopropaneamido-N-[hydroxy(2H2)methyl]-4-{[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)phenyl]amino}pyridazine-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$