599
  Mrv0541 02231214482D          

 16 16  0  0  1  0            999 V2000
    3.0791   -2.6665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2835

> <DATABASE_NAME>
t3db

> <SMILES>
CCCC(C)C1(CC)C(=O)NC(=S)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)

> <INCHI_KEY>
IUJDSEJGGMCXSG-UHFFFAOYSA-N

> <FORMULA>
C11H18N2O2S

> <MOLECULAR_WEIGHT>
242.338

> <EXACT_MASS>
242.10889852

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.704873629728787

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-ethyl-5-(pentan-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.783120831

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.722057532115093

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.2004941611999715

> <JCHEM_PKA_STRONGEST_BASIC>
-2.999995810239616

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
65.99380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
thiopental

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2835

> <NAME>
Thiopental

> <CAS>
76-75-5

> <SYNONYMS>
(+-)-Thiopental; 2-Thio-5-ethyl-5-sec-pentylbarbituric acid; 5-Ethyl-5-(1-methyl-butyl)-2-thioxo-dihydro-pyrimidine-4,6-dione; Anestho; Bensulf; Bitaryl; Bitol Sodium; Ekipental; Farmotal; Intraval Sodium; Omexolon; Pental Sodyum; Pentazol; Penthal; Penthiobarbital; Penthotal Sodium; Pentotan; Pentotex; Pentothal; Pentothiobarbital; Ravonal; Sodium Pentothal; Thiomebumal; Thiomebumalum; Thionembutal; Thiopen; Thiopentobarbital; Thiopentobarbitone; Thiopentobarbituric acid; Thiopentone; Tiopental; Tiopentale; Trapanal

> <TYPES>
Organic Compound; Amine; Amide; Drug; Anticonvulsant; GABA Modulator; Hypnotic and Sedative; Anesthetic, Intravenous; Metabolite; Synthetic Compound

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