446245
  -OEChem-10051720323D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.7404   -1.9810    1.3803 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1609    0.9838   -0.6086 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4746    2.0315    0.7573 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2714    0.8499    1.6791 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    3.2848   -0.1557 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -0.3409    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -1.5907    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544   -0.2066   -0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.8243    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981   -2.7178   -0.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745   -1.3511   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -0.9421    0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4583   -2.5975   -0.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747    0.6829   -0.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538   -0.6401   -0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -0.4322    1.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.1727   -1.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9443    0.3804    0.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    2.0381    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7647    1.5515   -1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442   -3.7020   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9816   -1.2840   -1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878   -3.4721   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9421   -1.0431   -1.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1676   -0.6576    2.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5425    0.3933   -2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7945    0.7706    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632    0.9394   -1.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2111    2.2764   -0.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2894    2.1246   -2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    0.0867    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565    1.7639    2.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722    3.3413   -0.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    4.1062    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  2  0  0  0  0
  3  9  2  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 23  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04306

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(SC2=CC=CC3=C2C(N)=NC(N)=N3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4S/c1-9-5-7-10(8-6-9)20-12-4-2-3-11-13(12)14(16)19-15(17)18-11/h2-8H,1H3,(H4,16,17,18,19)

> <INCHI_KEY>
UOJFGEAPSYQDIP-UHFFFAOYSA-N

> <FORMULA>
C15H14N4S

> <MOLECULAR_WEIGHT>
282.363

> <EXACT_MASS>
282.093917158

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.44130619872326526

> <JCHEM_AVERAGE_POLARIZABILITY>
30.171122120137234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(4-methylphenyl)sulfanyl]quinazoline-2,4-diamine

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.742625035333333

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.669458599885136

> <JCHEM_PKA_STRONGEST_BASIC>
6.585613245066558

> <JCHEM_POLAR_SURFACE_AREA>
77.82

> <JCHEM_REFRACTIVITY>
86.18610000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$