960
  Mrv1909 02182022532D          

 18 19  0  0  1  0            999 V2000
    4.5080   -0.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.0188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -2.7702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.4313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    3.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0031   -1.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4846   -2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00960

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3

> <INCHI_KEY>
JZQKKSLKJUAGIC-UHFFFAOYSA-N

> <FORMULA>
C14H20N2O2

> <MOLECULAR_WEIGHT>
248.3208

> <EXACT_MASS>
248.152477894

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476422801379

> <JCHEM_AVERAGE_POLARIZABILITY>
28.26706359126846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-indol-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
1.6929811656666667

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.657561492295873

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086726064454854

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166355475218

> <JCHEM_POLAR_SURFACE_AREA>
57.28

> <JCHEM_REFRACTIVITY>
71.46200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyloxy)-3,13-diazapentacyclo[11.8.0.0^{2,10}.0^{4,9}.0^{15,20}]henicosa-2(10),4(9),5,7-tetraene-19-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00960

> <SECONDARY_ACCESSION_NUMBERS>
APRD00678

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pindolol

> <SYNONYMS>
1-(1H-indol-4-yloxy)-3-(isopropylamino)propan-2-ol; 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)-propan-2-ol; 1-(1H-indol-4-yloxy)-3-[(1-methylethyl)amino]propan-2-ol; 4-(2-hydroxy-3-isopropylaminopropoxy)-indole; Pindolol; Pindololum

> <PRODUCTS>
Apo-pindol Tab 10mg; Apo-pindol Tab 15mg; Apo-pindol Tab 5mg; Dom-pindolol; Gen-pindolol Tab 15mg; Mylan-pindolol; Nu-pindol Tab 10mg; Nu-pindol Tab 15mg; Nu-pindol Tab 5mg; PMS-pindolol; Pindolol; Pindolol-10 Tab 10mg; Pindolol-15 Tab 15mg; Pindolol-5 Tab 5mg; Sandoz-pindolol; Syn-pindolol Tab 10mg; Syn-pindolol Tab 15mg; Syn-pindolol Tab 5mg; Teva-pindolol; Viskazide; Visken

> <INTERNATIONAL_BRANDS>
Betapindol; Blockin L; Blocklin L; Calvisken; Decreten; Durapindol; Glauco-Visken; Pectobloc; Pinbetol; Prinodolol; Pynastin

$$$$