25210273
  -OEChem-10051720543D

 54 57  0     0  0  0  0  0  0999 V2000
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    3.4432    4.3451    0.0690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1235    0.4172   -1.0813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -2.4605   -1.0927 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   -0.8271   -1.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881    3.7239    1.3138 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4373   -3.0643   -2.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5248    0.3905   -1.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3601   -1.8871   -0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8861   -1.9433    0.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0506   -1.5228   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4039   -2.7336    1.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -0.1989   -0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -2.3947    1.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1578   -2.7900    2.3934 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6277    0.0675   -1.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    0.9875    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8101    2.0887   -0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7802   -2.0592   -1.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6612    3.4333    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    5.0368    1.8403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520    5.8864    0.8281 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06969

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC(=O)C1=CC2=C(N=C(N)N=C2S1)C1=C(Cl)C=C(Cl)C(OCCN2CCCC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23Cl2N5O2S/c1-2-25-19(29)17-10-13-18(26-21(24)27-20(13)31-17)12-9-16(15(23)11-14(12)22)30-8-7-28-5-3-4-6-28/h9-11H,2-8H2,1H3,(H,25,29)(H2,24,26,27)

> <INCHI_KEY>
WJUNQSYQHHIVFX-UHFFFAOYSA-N

> <FORMULA>
C21H23Cl2N5O2S

> <MOLECULAR_WEIGHT>
480.411

> <EXACT_MASS>
479.094951109

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9148776152131177

> <JCHEM_AVERAGE_POLARIZABILITY>
49.784682305053096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-{2,4-dichloro-5-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-N-ethylthieno[2,3-d]pyrimidine-6-carboxamide

> <ALOGPS_LOGP>
4.60

> <JCHEM_LOGP>
4.214581873666667

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.190365797487548

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.899551671596994

> <JCHEM_PKA_STRONGEST_BASIC>
8.03125069706976

> <JCHEM_POLAR_SURFACE_AREA>
93.37

> <JCHEM_REFRACTIVITY>
125.56629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$