6861563
  -OEChem-12031918243D

 26 27  0     0  0  0  0  0  0999 V2000
    5.0548   -0.4770   -0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1279   -2.0578   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086   -1.6235    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    0.7993    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -0.0088   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8182    1.8752    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -0.4357    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1266    0.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    0.1640   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482   -1.3444   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3398   -0.2793    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5983    1.9738   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7968   -2.9407    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462    1.0256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9842    2.1401   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7063    0.5109    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0155   -1.1270    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9323    2.8283   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -3.7012    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -3.0637   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4115   -3.0629    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9217    1.1836   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4065    3.1416   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3415   -1.0120   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9987    2.4733    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    2.3316    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 10  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13641

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C(=O)\C(=N/NC(N)=S)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N4OS/c1-14-7-5-3-2-4-6(7)8(9(14)15)12-13-10(11)16/h2-5H,1H3,(H3,11,13,16)/b12-8-

> <INCHI_KEY>
DLGSOJOOYHWROO-WQLSENKSSA-N

> <FORMULA>
C10H10N4OS

> <MOLECULAR_WEIGHT>
234.28

> <EXACT_MASS>
234.057532132

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
23.974499508995038

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(3Z)-1-methyl-2-oxo-2,3-dihydro-1H-indol-3-ylidene]amino}thiourea

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
0.7951458253333337

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.416915839435593

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.489585690193577

> <JCHEM_PKA_STRONGEST_BASIC>
-1.296241135595833

> <JCHEM_POLAR_SURFACE_AREA>
70.72

> <JCHEM_REFRACTIVITY>
65.1815

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$