446309
  -OEChem-02092011293D

 31 33  0     1  0  0  0  0  0999 V2000
   -3.4401    1.0447    2.6308 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3510   -2.4254   -0.7041 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    1.5584   -0.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -1.4398   -1.0330 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337    0.0421   -1.4626 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4222   -0.5330    0.8452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6014    2.2148   -2.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0599   -2.4463    0.4704 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0451   -1.3634    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1897    0.6120    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553   -0.3728    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8204    0.5251   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6587   -3.8623    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5697   -0.4869   -1.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7184    1.7750    1.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    2.3106    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0084   -0.7920   -0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    1.2675   -1.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9930    1.6615    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.7101    1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689   -2.2900    1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7332   -0.3546    2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0658   -4.1424   -0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -3.9200    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0876   -4.6101    0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534   -0.5645   -2.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708    2.1738    2.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2649    3.1787    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3919    2.6525    0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2578    1.9210   -3.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    3.1988   -2.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 17  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4  9  2  0  0  0  0
  4 14  1  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  2  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08414

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](SC1=NC(Cl)=CC(N)=N1)C1=CC2=C(OC=C2)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C13H11ClN4OS/c1-7(20-13-17-11(14)5-12(15)18-13)9-4-8-2-3-19-10(8)6-16-9/h2-7H,1H3,(H2,15,17,18)/t7-/m0/s1

> <INCHI_KEY>
ATCRIOJPQXDFNY-ZETCQYMHSA-N

> <FORMULA>
C13H11ClN4OS

> <MOLECULAR_WEIGHT>
306.771

> <EXACT_MASS>
306.034209391

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004696945290200319

> <JCHEM_AVERAGE_POLARIZABILITY>
29.58389383278817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-2-{[(1S)-1-{furo[2,3-c]pyridin-5-yl}ethyl]sulfanyl}pyrimidin-4-amine

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
2.951318376333333

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.4188490123398365

> <JCHEM_POLAR_SURFACE_AREA>
77.83

> <JCHEM_REFRACTIVITY>
81.72330000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(2,6-dichlorophenyl)-2-{[3-(hydroxymethyl)phenyl]amino}-8-methylpyrido[2,3-d]pyrimidin-7-one

> <JCHEM_VEBER_RULE>
0

$$$$