Mrv1909 03042004062D          

 49 48  0  0  0  0            999 V2000
   11.3766   -1.6762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3766   -0.8511    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3766   -0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2017   -0.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5515   -0.8511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842   -2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131   -1.8773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -0.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697   -3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408   -3.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -1.8773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709   -2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999   -2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6142   -1.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6142   -3.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288   -1.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1842    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    1.3945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4697    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0408    0.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    1.3945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4709    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8999    0.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6142    1.8069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6142    0.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 13 15  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
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 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001668

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CCCCN(CCCC)CCCOC(=O)C1=CC=C(N)C=C1.CCCCN(CCCC)CCCOC(=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C18H30N2O2.H2O4S/c2*1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16;1-5(2,3)4/h2*8-11H,3-7,12-15,19H2,1-2H3;(H2,1,2,3,4)

> <INCHI_KEY>
VWZAGCZUPZKTET-UHFFFAOYSA-N

> <FORMULA>
C36H62N4O8S

> <MOLECULAR_WEIGHT>
710.97

> <EXACT_MASS>
710.428836146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997599021822398

> <JCHEM_AVERAGE_POLARIZABILITY>
37.851655442086425

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(3-(dibutylamino)propyl 4-aminobenzoate); sulfuric acid

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.8741991166666665

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.550242755300383

> <JCHEM_POLAR_SURFACE_AREA>
55.56

> <JCHEM_REFRACTIVITY>
93.4154

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001668

> <NAME>
Butacaine sulfate

> <DRUG_DRUGBANK_ID>
DB11502

> <DRUG_NAME>
Butacaine

> <CAS_NUMBER>
149-15-5

> <UNII>
PAU39W3CVB

$$$$