5351619
  -OEChem-04102313353D

 30 30  0     1  0  0  0  0  0999 V2000
    4.5859    1.0395   -0.4521 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    1.9284   -0.8386 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7539    1.9630    1.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6132   -0.4804   -0.0606 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9782    0.2064   -0.6974 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -1.0111    0.7344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1899   -0.1155    0.3361 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2515   -0.9257   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7775   -1.9931   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5911    0.1583    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8945    0.0287   -1.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1826   -0.7859   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857    1.4105    0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150   -1.5137    0.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690    0.0905   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0676   -0.4582    1.3739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -2.0013   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059   -0.6394   -1.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -2.3870    0.8840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -2.2147   -0.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3628   -2.4399   -0.9344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5080    1.2470    0.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6046   -0.1424    0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3598   -0.1999    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.1047   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261   -0.2619   -2.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8336   -0.4399   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    0.8959   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6294   -2.3638    1.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9398   -1.3836    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 28  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 14 29  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB17614

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(C)[C@@H](CC1=CNC(=S)N1)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O2S/c1-12(2,3)7(8(13)14)4-6-5-10-9(15)11-6/h5,7H,4H2,1-3H3,(H2-,10,11,13,14,15)/t7-/m0/s1

> <INCHI_KEY>
SSISHJJTAXXQAX-ZETCQYMHSA-N

> <FORMULA>
C9H15N3O2S

> <MOLECULAR_WEIGHT>
229.3

> <EXACT_MASS>
229.088497909

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007760599702237858

> <JCHEM_AVERAGE_POLARIZABILITY>
23.53974707187688

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(2-sulfanylidene-2,3-dihydro-1H-imidazol-4-yl)-2-(trimethylazaniumyl)propanoate

> <JCHEM_LOGP>
-4.026533599805079

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.987828655884677

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.489266415614524

> <JCHEM_POLAR_SURFACE_AREA>
64.19

> <JCHEM_REFRACTIVITY>
84.87109999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$