446623
  -OEChem-10051719583D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.7094   -0.3759    0.6248 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1610    0.5889    0.6056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3796    1.4885   -0.3650 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872    2.1981    0.1771 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219   -3.9080    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8720    3.7274   -0.2835 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -0.8726   -0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129    0.1374   -0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0270   -0.2102    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6426   -0.5550   -0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427   -2.2131   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4538   -2.5510   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013   -1.5513    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2603   -0.0120   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.8866    0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3793    0.2320    0.7778 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    2.4462   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6914    0.5439    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7081    0.3389   -1.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -1.3677   -1.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5903   -2.9995   -0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4208   -1.8224    0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5727    1.7601   -0.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   -0.8560   -0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1228    0.8757   -0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222   -0.6512    1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1256    1.0721    1.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9988   -0.2872   -0.5697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4843    0.7162    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6007    1.4423   -0.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1363   -4.6343   -0.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7715   -4.1552    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4795    4.5278   -0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0939    3.9121   -0.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  2  0  0  0  0
  5 12  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 17  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02599

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCSCC1=CC(N)=CC2=C1N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N4OS/c1-2-3-18-6-7-4-8(13)5-9-10(7)15-12(14)16-11(9)17/h4-5H,2-3,6,13H2,1H3,(H3,14,15,16,17)

> <INCHI_KEY>
RSKNEWMEOVQZII-UHFFFAOYSA-N

> <FORMULA>
C12H16N4OS

> <MOLECULAR_WEIGHT>
264.347

> <EXACT_MASS>
264.104481844

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05952172326007559

> <JCHEM_AVERAGE_POLARIZABILITY>
28.691486024290192

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-diamino-8-[(propylsulfanyl)methyl]-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.314716904333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.396328508974447

> <JCHEM_PKA_STRONGEST_BASIC>
5.801050898373763

> <JCHEM_POLAR_SURFACE_AREA>
93.5

> <JCHEM_REFRACTIVITY>
77.7064

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$