Mrv1572004221606212D          

 60 64  0  0  0  0            999 V2000
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   -0.2487   14.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1527   13.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0626   11.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0792   13.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6687    9.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3409   10.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769    9.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3078   13.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213   10.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    9.3378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1273   13.2178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4386   13.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912   14.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9304   14.4481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8161   12.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9138   15.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6786   15.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7168   17.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0947   17.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296   10.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5720   18.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5889   20.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2243   14.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5364   16.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9416   16.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3739   11.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5048   12.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2100   10.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0461   12.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6191   13.8803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6025   15.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265   12.4607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8449   17.1727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM020062

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)CC2=C(C)N(C(=O)C3=CC=C(Cl)C=C3)C3=C2C=C(OC)C=C3)CC1)N=C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C46H58ClN5O8/c1-5-21-51(22-6-2)46(57)40(48-44(55)34-11-8-7-9-12-34)18-20-42(53)59-29-10-23-49-24-26-50(27-25-49)28-30-60-43(54)32-38-33(3)52(41-19-17-37(58-4)31-39(38)41)45(56)35-13-15-36(47)16-14-35/h7-9,11-17,19,31,40H,5-6,10,18,20-30,32H2,1-4H3,(H,48,55)

> <INCHI_KEY>
PTXGHCGBYMQQIG-UHFFFAOYSA-N

> <FORMULA>
C46H58ClN5O8

> <MOLECULAR_WEIGHT>
844.45

> <EXACT_MASS>
843.3973915

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
118

> <JCHEM_AVERAGE_POLARIZABILITY>
94.39298810301753

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(3-{4-[2-({2-[1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl]acetyl}oxy)ethyl]piperazin-1-yl}propoxy)-1-(dipropylcarbamoyl)-4-oxobutyl]benzenecarboximidic acid

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
6.007364262815356

> <ALOGPS_LOGS>
-5.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
18.127459521223322

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.694344112375754

> <JCHEM_PKA_STRONGEST_BASIC>
8.034625366499778

> <JCHEM_POLAR_SURFACE_AREA>
143.20999999999998

> <JCHEM_REFRACTIVITY>
233.39890000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
proglumetacin

> <JCHEM_VEBER_RULE>
0

> <NAME>
Proglumetacin

> <CAS>
57132-53-3

$$$$