THZ
  Mrv1909 10301918542D          

 20 21  0  0  0  0            999 V2000
   -0.6753   -0.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6753    0.0985    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3898    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8187    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5332    0.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9622    0.0985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2477    1.3360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0390    1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7535    0.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    0.4340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -0.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8842   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6467   -0.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08624

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1

> <INCHI_KEY>
MAJHCCQPIDXPAN-QMMMGPOBSA-N

> <FORMULA>
C13H17N5OS

> <MOLECULAR_WEIGHT>
291.372

> <EXACT_MASS>
291.115380881

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
30.443783472071107

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.783058467

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.789109845009197

> <JCHEM_PKA_STRONGEST_BASIC>
11.999309347415041

> <JCHEM_POLAR_SURFACE_AREA>
117.88000000000001

> <JCHEM_REFRACTIVITY>
88.28810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tigecycline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine

$$$$