5289320
  -OEChem-12271908313D

 52 54  0     1  0  0  0  0  0999 V2000
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    2.4667   -0.2657    1.3388 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634   -1.3945   -2.2045 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    0.5378   -0.8445 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960   -0.5039   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173    3.1979   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2867    3.6382    1.8236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8385    3.1725    0.2205 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5082    0.0538    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -1.3157   -0.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1973    0.2391    1.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -1.8400    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5685   -1.1701    1.9362 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    0.0901    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9459    0.6440   -0.9606 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5357    1.7917   -1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6829    3.1919   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4019   -0.7163   -1.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169    3.3870   -0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842   -1.1929   -0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -2.4454   -0.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464   -1.2094    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -3.2756   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7571   -0.7918    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5014    3.3343    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9803   -2.8387    0.7853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8651   -1.6132    1.4323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8230    0.8556   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -2.0143   -0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -1.2350   -1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    0.8237    1.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5944    0.7579    2.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -2.9315    0.7041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9781   -1.5302    0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792   -1.1756    2.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021   -1.6766    2.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601    0.8066    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.7261   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020    1.6469   -2.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    1.7521   -2.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274    3.9357   -2.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7268    3.3677   -0.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0696    4.4129    0.3013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0702    2.7118    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0911   -4.2337   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    0.1637    1.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8479   -3.4661    0.9720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6418   -1.2898    2.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0618    3.7184    2.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    3.7936    2.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    3.2703    0.9412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1552    2.9433   -0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 21  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB03251

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N([H])C(=NCCC[C@H](N([H])C(=O)C1CCCC1)C(=O)C1=NC2=CC=CC=C2S1)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1

> <INCHI_KEY>
NQABUEUFRXDDFI-AWEZNQCLSA-N

> <FORMULA>
C19H25N5O2S

> <MOLECULAR_WEIGHT>
387.499

> <EXACT_MASS>
387.172895759

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.545965860864343

> <JCHEM_AVERAGE_POLARIZABILITY>
42.436653280956484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_LOGP>
2.092312632301157

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.698879464384778

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.635115323778846

> <JCHEM_PKA_STRONGEST_BASIC>
11.085558604230307

> <JCHEM_POLAR_SURFACE_AREA>
123.46

> <JCHEM_REFRACTIVITY>
104.04030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-[(diaminomethylidene)amino]-1-oxopentan-2-yl]cyclopentanecarboxamide

> <JCHEM_VEBER_RULE>
0

$$$$