Mrv1652310211602212D          

 45 49  0  0  1  0            999 V2000
    3.9849    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    1.9520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849    2.7770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5408    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    5.2520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    5.6645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5572    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4138    7.7270    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1283    8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    7.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572    8.1395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    8.1395    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1283    5.6645    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2717    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9862    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1131    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4151    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1296    5.2520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8440    4.0145    0.0000 F   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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 23 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 41  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  CHG  2  25   1  29  -1
M  END
> <DATABASE_ID>
DB12800

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC=C(C=C1OCC1CC1)C(=O)O[C@@H](CC1=C(Cl)C=[N+]([O-])C=C1Cl)C1=CC=C(OC(F)F)C(OCC2CC2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H30Cl2F2N2O8S/c1-45(39,40)35-24-8-6-20(11-27(24)41-15-17-2-3-17)29(37)43-26(12-21-22(31)13-36(38)14-23(21)32)19-7-9-25(44-30(33)34)28(10-19)42-16-18-4-5-18/h6-11,13-14,17-18,26,30,35H,2-5,12,15-16H2,1H3/t26-/m0/s1

> <INCHI_KEY>
VCFBPAOSTLMYIV-SANMLTNESA-N

> <FORMULA>
C30H30Cl2F2N2O8S

> <MOLECULAR_WEIGHT>
687.53

> <EXACT_MASS>
686.1067988

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
65.71982847761315

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[3-(cyclopropylmethoxy)-4-methanesulfonamidobenzoyloxy]ethyl]pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
4.892395463333333

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.21672789926173

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.057316921235552

> <JCHEM_PKA_STRONGEST_BASIC>
0.10441864636290354

> <JCHEM_POLAR_SURFACE_AREA>
127.10000000000001

> <JCHEM_REFRACTIVITY>
162.46439999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,5-dichloro-4-[(2S)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-[3-(cyclopropylmethoxy)-4-methanesulfonamidobenzoyloxy]ethyl]pyridin-1-ium-1-olate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12800

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
CHF-6001

$$$$