807
  Mrv0541 02231215012D          

 21 21  0  0  0  0            999 V2000
    6.6515   -0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.1409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -1.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.9659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2896

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC1=C(N)C=C(C=C1)C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C16H26N2O3/c1-4-10-20-15-8-7-13(12-14(15)17)16(19)21-11-9-18(5-2)6-3/h7-8,12H,4-6,9-11,17H2,1-3H3

> <INCHI_KEY>
KCLANYCVBBTKTO-UHFFFAOYSA-N

> <FORMULA>
C16H26N2O3

> <MOLECULAR_WEIGHT>
294.3892

> <EXACT_MASS>
294.194342708

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.00077680123866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 3-amino-4-propoxybenzoate

> <ALOGPS_LOGP>
2.97

> <JCHEM_LOGP>
2.601716341666667

> <ALOGPS_LOGS>
-2.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552253097953

> <JCHEM_POLAR_SURFACE_AREA>
64.79

> <JCHEM_REFRACTIVITY>
86.03580000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proparacaine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2896

> <NAME>
Proparacaine

> <CAS>
499-67-2

> <SYNONYMS>
Ak-Taine; Alcaine; Diocaine; Ocu-Caine; Ophthaine; Ophthetic; Prossimetacaina; Proximetacaina; Proximetacainum; Proxymetacaine; Proxymetacainum; Spectro-Caine

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Anesthetic, Local; Metabolite; Lachrymator; Synthetic Compound

$$$$