11641515
  -OEChem-12171916533D

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   -3.9708   -2.2466   -1.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8440   -3.2529   -0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7318   -3.0181    0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0123   -0.2903   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -0.2860   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3912    0.1722    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1291    0.4324    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4867    2.1284   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7597    1.7937   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8349    2.5487    1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7394    2.5538    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421   -1.8049    0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841   -2.0964    1.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9282   -3.8663   -0.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7614   -5.3402    0.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    3.3402   -1.2206 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4643   -4.0327   -0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB11984

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GEHAEMCVKDPMKO-HXUWFJFHSA-N/SDF?record_type=3d

> <SMILES>
O[C@H](CS(=O)(=O)C1=CC=C2C=C(Cl)C=CC2=C1)C(=O)N1CCC(CC1)N1CCCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN3O5S/c23-17-4-2-16-13-19(5-3-15(16)12-17)32(30,31)14-20(27)21(28)25-10-6-18(7-11-25)26-9-1-8-24-22(26)29/h2-5,12-13,18,20,27H,1,6-11,14H2,(H,24,29)/t20-/m1/s1

> <INCHI_KEY>
GEHAEMCVKDPMKO-HXUWFJFHSA-N

> <FORMULA>
C22H26ClN3O5S

> <MOLECULAR_WEIGHT>
479.977

> <EXACT_MASS>
479.128169354

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.8576205592286245e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
47.62731805216908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{1-[(2S)-3-[(6-chloronaphthalen-2-yl)sulfonyl]-2-hydroxypropanoyl]piperidin-4-yl}-1,3-diazinan-2-one

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.2317779029999999

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.623254446550888

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.255331025227484

> <JCHEM_PKA_STRONGEST_BASIC>
-0.871616187231351

> <JCHEM_POLAR_SURFACE_AREA>
107.01999999999998

> <JCHEM_REFRACTIVITY>
120.74989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(1S,2R)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-(1H-indol-3-yl)ethyl]carbamoyl}-4-(N'-methylcarbamimidamido)butyl]carbamoyl}-3-methylbutyl]carbamoyl}amino)carbamoyl]-2-phenylethyl]carbamoyl}-2-hydroxypropyl]-2-{[(2S,4R)-1-[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]-4-hydroxypyrrolidin-2-yl]formamido}succinamide

> <JCHEM_VEBER_RULE>
0

$$$$