1331
  -OEChem-10051720243D

 36 36  0     0  0  0  0  0  0999 V2000
    4.6484   -0.6010   -0.8286 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6263   -0.6235   -0.8585 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1752   -2.6421   -0.1670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1696   -2.6463   -0.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -2.3894    1.0953 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2277   -2.3509    1.1321 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2091    1.6950   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2068    1.6948   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.1896   -0.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981    1.1893   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016    1.2218   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    2.6411    0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    2.6409    0.7435 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642   -0.0548   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0617   -0.0553   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    3.1140    1.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0045   -2.0161    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0104   -2.0072    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2426    1.9997   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    0.9747   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671    0.9743   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    1.9985   -0.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    0.4808   -1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    3.0160    1.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421    3.0156    1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.1647    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -0.8738   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3297   -0.8690   -0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2289    0.1729    0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    3.8498    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4883   -3.4683    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7669   -2.2977   -0.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -3.4585    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7389   -2.3272   -0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5786   -3.2259    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6228   -3.1742    1.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  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 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03910

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
YEUSLPIIQGZHQB-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>
1.9993497262895459

> <JCHEM_AVERAGE_POLARIZABILITY>
30.84635643913771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2-{3-[2-(carbamimidoylsulfanyl)ethyl]phenyl}ethyl)sulfanyl]methanimidamide

> <ALOGPS_LOGP>
1.31

> <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>
10.885681736938874

> <JCHEM_POLAR_SURFACE_AREA>
99.74000000000001

> <JCHEM_REFRACTIVITY>
102.7342

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$