1224
  Mrv0541 02231215202D          

 27 30  0  0  0  0            999 V2000
    4.0279   -4.2678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2907    1.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8621    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5418   -0.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -1.7175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4403   -2.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -0.2928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349   -1.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7223   -1.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    0.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154   -2.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6485    1.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012   -3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847   -3.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841   -2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9547   -3.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7711   -3.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554    2.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6497   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8410   -4.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7717   -2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3918   -4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    3.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4060   -3.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2148   -4.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  1  0  0  0  0
  2 20  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 12  2  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  2  0  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2555

> <DATABASE_NAME>
t3db

> <SMILES>
OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N3O2S/c25-14-16-26-15-13-23-9-11-24(12-10-23)21-17-5-1-3-7-19(17)27-20-8-4-2-6-18(20)22-21/h1-8,25H,9-16H2

> <INCHI_KEY>
URKOMYMAXPYINW-UHFFFAOYSA-N

> <FORMULA>
C21H25N3O2S

> <MOLECULAR_WEIGHT>
383.507

> <EXACT_MASS>
383.166747749

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
42.78085656642276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(4-{2-thia-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,9,11,13-heptaen-10-yl}piperazin-1-yl)ethoxy]ethan-1-ol

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.8079425159999998

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.121227695042847

> <JCHEM_PKA_STRONGEST_BASIC>
7.064644323860867

> <JCHEM_POLAR_SURFACE_AREA>
48.300000000000004

> <JCHEM_REFRACTIVITY>
114.08540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quetiapine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2555

> <NAME>
Quetiapine

> <CAS>
111974-69-7

> <SYNONYMS>
2-[2-(4-Dibenzo[b,F][1,4]thiazepin-11-yl-1-piperazinyl)ethoxy]ethanol; Quetiapina; Quetiapine fumarate; Quetiapine hemifumarate; Quetiapinum; Seroquel; Seroquel XR

> <TYPES>
Organic Compound; Amine; Ether; Drug; Food Toxin; Antipsychotic Agent; Metabolite; Synthetic Compound

$$$$