420
  Mrv0541 02231214402D          

 20 22  0  0  0  0            999 V2000
    3.6958   -2.3626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6958    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3819   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0099   -1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0899   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7537    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0678    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8076   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842   -1.9830    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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00420

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H20N2S/c1-18(2)12-7-13-19-14-8-3-5-10-16(14)20-17-11-6-4-9-15(17)19/h3-6,8-11H,7,12-13H2,1-2H3

> <INCHI_KEY>
ZGUGWUXLJSTTMA-UHFFFAOYSA-N

> <FORMULA>
C17H20N2S

> <MOLECULAR_WEIGHT>
284.419

> <EXACT_MASS>
284.13471934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936864650703573

> <JCHEM_AVERAGE_POLARIZABILITY>
32.741980402252636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl[3-(10H-phenothiazin-10-yl)propyl]amine

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.9309555659999997

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697678662742

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
88.95150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00420

> <SECONDARY_ACCESSION_NUMBERS>
APRD00358

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Promazine

> <SYNONYMS>
10-(3-(Dimethylamino)propyl)phenothiazine; N-(3-Dimethylaminopropyl)phenothiazine; N-Dimethylamino-1-methylethyl thiodiphenylamine; N,N-dimethyl-3-(10H-phenothiazin-10-yl)-propan-1-amine; Promazin; Promazina; Promazine; Promazinum

> <PRODUCTS>
Promazine HCl Inj 50mg/ml

> <INTERNATIONAL_BRANDS>
Combelen; Prazine; Sparine; Talofen

> <SALTS>
Promazine hydrochloride

$$$$