1337
  -OEChem-10051719493D

 36 36  0     0  0  0  0  0  0999 V2000
    5.3539    0.1223    0.0221 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3539    0.1221   -0.0220 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1261   -1.8256    0.0069 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1257   -1.8262   -0.0070 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8622   -2.4971   -0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8617   -2.4971    0.0311 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3947    1.4357    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3950    1.4364   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8858    1.4357    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    1.4361   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.4360   -1.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968    1.4363   -1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    1.4359    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6984    1.4361    1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5362    0.0420    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    0.0423   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -1.5852   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7807   -1.5856    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2379    2.0030    0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2406    2.0038   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2384    2.0034   -0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2410    2.0039    0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2305    1.4330   -2.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    1.4336   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    1.4329    2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2308    1.4332    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.5185    0.8809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -0.5083   -0.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1977   -0.5180   -0.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.5080    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4948   -2.7703   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7964   -1.0648    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4942   -2.7709    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7961   -1.0655   -0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3116   -3.4192   -0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3108   -3.4194    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5 17  2  0  0  0  0
  5 35  1  0  0  0  0
  6 18  2  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 16  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02141

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=N)SCCC1=CC=C(CCSC(N)=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N4S2/c13-11(14)17-7-5-9-1-2-10(4-3-9)6-8-18-12(15)16/h1-4H,5-8H2,(H3,13,14)(H3,15,16)

> <INCHI_KEY>
FZWGDUUJDZCYJR-UHFFFAOYSA-N

> <FORMULA>
C12H18N4S2

> <MOLECULAR_WEIGHT>
282.428

> <EXACT_MASS>
282.097287976

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9993497263074684

> <JCHEM_AVERAGE_POLARIZABILITY>
31.165634487138064

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{4-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
2.67238789

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.88568174891395

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
102.73419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$