270278
  -OEChem-09161910473D

 42 45  0     0  0  0  0  0  0999 V2000
   -5.6378   -0.3560   -0.9444 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    2.5623   -0.7239 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4575    2.5071    1.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -0.9203   -0.4243 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147    1.1497    0.3598 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2400    0.8152    1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884    1.2286    0.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.7564    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5532    0.4390    0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453    1.1742   -0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8346   -0.6998    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3960    2.1005   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -1.7620   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5212   -0.1215    1.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6328    2.0518   -1.5585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3165    2.5111   -1.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    1.4533    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3661    0.7019   -0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8376   -0.5805    1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7583   -0.1695    0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0678    0.0194   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -2.7914    0.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0417   -1.7414   -1.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2363   -3.7996    0.5854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990   -2.7497   -1.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380   -3.7788   -0.5557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0429   -0.0434    1.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3441    1.6302    2.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -0.4755    2.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    2.3856   -2.3192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    3.1894   -2.4088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1026    1.0099   -1.2128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2666   -1.7880   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455   -1.2564    2.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7832   -0.5268    0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.8211    1.6901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -0.9483   -2.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9683    3.1501   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3452   -4.6004    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5238   -2.7329   -2.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -4.5633   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527    0.7747   -0.5682 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  9  1  0  0  0  0
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 26 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15493

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(CC2=C(NC(=S)NC2=O)C2=CC=CC=C2)C2=CC=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16N2O2S/c24-18-11-10-13-6-4-5-9-15(13)16(18)12-17-19(14-7-2-1-3-8-14)22-21(26)23-20(17)25/h1-11,24H,12H2,(H2,22,23,25,26)

> <INCHI_KEY>
RVNSQVIUFZVNAU-UHFFFAOYSA-N

> <FORMULA>
C21H16N2O2S

> <MOLECULAR_WEIGHT>
360.43

> <EXACT_MASS>
360.093248937

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57163812030686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.992317685666667

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.154435043246389

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.962518373268436

> <JCHEM_PKA_STRONGEST_BASIC>
-2.835544614745506

> <JCHEM_POLAR_SURFACE_AREA>
61.36

> <JCHEM_REFRACTIVITY>
107.12750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2-hydroxynaphthalen-1-yl)methyl]-6-phenyl-2-sulfanylidene-1,3-dihydropyrimidin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$