1069
  Mrv0541 02231215132D          

 20 22  0  0  1  0            999 V2000
    3.6958   -1.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4560

> <DATABASE_NAME>
t3db

> <SMILES>
CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3

> <INCHI_KEY>
PWWVAXIEGOYWEE-UHFFFAOYSA-N

> <FORMULA>
C17H20N2S

> <MOLECULAR_WEIGHT>
284.419

> <EXACT_MASS>
284.13471934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
32.384972456103085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
4.287570851666667

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.046575852890253

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.50490000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
promethazine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4560

> <NAME>
Promethazine

> <CAS>
60-87-7

> <SYNONYMS>
(2-dimethylamino-2-methyl)ethyl-N-dibenzoparathiazine; 10-(2-Dimethylaminopropyl)phenothiazine; 10-[2-(dimethylamino)Propyl]phenothiazine; Avomine; Fargan; Farganesse; Lergigan; N,N,alpha-Trimethyl-10H-phenothiazine-10-ethanamine; N,N,α-trimethyl-10H-phenothiazine-10-ethanamine; N-(2'-dimethylamino-2'-Methyl)ethylphenothiazine; PHENADOZ; Phenergan; Proazamine; Prometazina; Promethazinum; Promethegan; Prothiazine; Receptozine; Romergan; Sominex

> <TYPES>
Organic Compound; Amine; Ether; Drug; Anti-Allergic Agent; Histamine H1 Antagonist; Antipruritic; Synthetic Compound

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