Mrv1572004221605512D          

 39 40  0  0  1  0            999 V2000
    5.9790    3.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8356    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6922   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3091    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0236   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4512   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8802   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1211    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.1737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5501    1.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9777   -0.6513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1657   -1.0638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3091   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381   -0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7381    0.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -1.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -1.0638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525    0.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    1.4112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2775   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275   -1.8888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2645    2.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -1.0638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4525   -1.8888    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1211   -0.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -0.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1657   -0.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 13 12  2  0  0  0  0
 17  4  2  0  0  0  0
 17  5  1  0  0  0  0
 18  8  1  0  0  0  0
 18  9  1  0  0  0  0
 18 17  1  6  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 20 10  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 12  1  0  0  0  0
 22 14  2  0  0  0  0
 23 14  1  0  0  0  0
 24 13  1  0  0  0  0
 24 23  2  0  0  0  0
 25 19  1  0  0  0  0
 26 15  1  0  0  0  0
 20 26  1  1  0  0  0
 27 23  1  0  0  0  0
 21 28  1  1  0  0  0
 29 24  1  0  0  0  0
 30 25  2  0  0  0  0
 33  3  1  0  0  0  0
 33 25  1  0  0  0  0
 34 16  1  0  0  0  0
 34 22  1  0  0  0  0
 35  2  1  0  0  0  0
 35 27  1  0  0  0  0
 35 31  2  0  0  0  0
 35 32  2  0  0  0  0
 18 37  1  1  0  0  0
 20 38  1  6  0  0  0
 21 39  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM019534

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@](O)(CN[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=C(C=C1)C(=O)OCC)COC1=CC(NS(C)(=O)=O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34N2O7S.ClH/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32;/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3;1H/t18-,20-,21-;/m0./s1

> <INCHI_KEY>
VEZDPEGPNPRTOH-PSLBYKFTSA-N

> <FORMULA>
C25H35ClN2O7S

> <MOLECULAR_WEIGHT>
543.07

> <EXACT_MASS>
542.1853503

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
55.14358641447002

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4-[(1r,4r)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride

> <ALOGPS_LOGP>
3.13

> <JCHEM_LOGP>
1.913779143408413

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.88198351738461

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.436562894166506

> <JCHEM_PKA_STRONGEST_BASIC>
9.984352853639304

> <JCHEM_POLAR_SURFACE_AREA>
134.19

> <JCHEM_REFRACTIVITY>
132.30389999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4-[(1r,4r)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
SAR150640

> <CAS>
NOCAS_47389

> <SYNONYMS>
ethyl 4-[(1r,4r)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride

$$$$