4369579
  -OEChem-10051720403D

 29 29  0     1  0  0  0  0  0999 V2000
    1.6903   -0.7525    2.9824 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0428   -1.0345   -0.9610 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -0.3718   -2.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -0.2295   -0.9830 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -1.6019   -0.5739 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409   -0.9048    1.2389 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476   -0.0139    0.3089 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9148    0.6356    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.2047    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1651   -0.1001   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7486    1.9792    0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114    0.5076   -0.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8054   -0.4807   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4977    2.5869    0.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5777    1.8511   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2646   -0.8661   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9707    0.7316    0.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2429   -1.6270    1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5911   -2.0131    0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480   -1.1483   -0.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    2.5667    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    3.6330    0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    2.3339   -0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    0.1588    3.2142 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3747   -1.3245   -1.8373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5589   -1.6679   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9429   -2.0979    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947   -1.4314    1.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3995   -0.4154    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 16  2  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 16  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04723

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(N)=NC1=CC=CC(=C1)[C@@H](CS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N3O2S/c11-10(12)13-7-3-1-2-6(4-7)8(5-16)9(14)15/h1-4,8,16H,5H2,(H,14,15)(H4,11,12,13)/t8-/m1/s1

> <INCHI_KEY>
YHBCRXAIIVZWEW-MRVPVSSYSA-N

> <FORMULA>
C10H13N3O2S

> <MOLECULAR_WEIGHT>
239.294

> <EXACT_MASS>
239.072847365

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0550040653534154e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
24.3566629358748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-{3-[(diaminomethylidene)amino]phenyl}-3-sulfanylpropanoic acid

> <ALOGPS_LOGP>
0.52

> <JCHEM_LOGP>
-0.049299949068812216

> <ALOGPS_LOGS>
-3.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.064160439422466

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7361075488200055

> <JCHEM_PKA_STRONGEST_BASIC>
11.160496444081742

> <JCHEM_POLAR_SURFACE_AREA>
101.70000000000002

> <JCHEM_REFRACTIVITY>
65.81779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$