Mrv1909 11231916082D          

 45 49  0  0  0  0            999 V2000
    1.0817    0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4000   -0.0815    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882    0.1616    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    0.9296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2771    1.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5387    1.7670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1433    1.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7963   -0.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5107   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0817   -1.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -0.7525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8703    1.7345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1577    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9803    1.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382    1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8736    2.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    2.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493   -0.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -0.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -0.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1191   -0.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8012    0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968    0.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7419    2.3257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818    2.5554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0344    2.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    2.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253    3.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    3.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153    2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1392   -0.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -2.0917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2252   -3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9397   -3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  3  2  1  0  0  0  0
 15  2  2  0  0  0  0
 40  2  2  0  0  0  0
  4  3  1  0  0  0  0
 23  3  1  0  0  0  0
  4  5  1  0  0  0  0
  4 41  1  6  0  0  0
  5  6  1  0  0  0  0
  5 30  1  6  0  0  0
  6  7  1  0  0  0  0
  6 31  1  1  0  0  0
  7 32  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 17 16  1  0  0  0  0
 41 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 32 33  1  0  0  0  0
 34 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 45 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03076

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC=CC(CN2[C@H](COC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H](COC3=CC=CC=C3)N(CC3=CC=CC=C3)S2(=O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H37N3O7S/c1-35-34(40)27-15-11-14-26(20-27)22-37-31(24-44-29-18-9-4-10-19-29)33(39)32(38)30(23-43-28-16-7-3-8-17-28)36(45(37,41)42)21-25-12-5-2-6-13-25/h2-20,30-33,38-39H,21-24H2,1H3,(H,35,40)/t30-,31-,32+,33+/m1/s1

> <INCHI_KEY>
CGBDAHCDSVOMCF-FYZVQMPESA-N

> <FORMULA>
C34H37N3O7S

> <MOLECULAR_WEIGHT>
631.738

> <EXACT_MASS>
631.235221243

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
65.97252297356073

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{[(3R,4S,5S,6R)-7-benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1lambda6,2,7-thiadiazepan-2-yl]methyl}-N-methylbenzamide

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.4021014666666654

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.368839143310675

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12160544780107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7226861067286251

> <JCHEM_POLAR_SURFACE_AREA>
128.64000000000001

> <JCHEM_REFRACTIVITY>
170.02949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(3-{[4-(benzyloxy)-3,5-dimethoxyphenyl]formamido}-2-hydroxy-4-phenylbutyl)-3-(1,3-dioxoisoindol-2-yl)-N-{2-[(5S)-hexahydro-2H-1,3-benzodioxol-5-yl]ethyl}propanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03076

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02360

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[[(3R,4S,5S,6R)-7-Benzyl-4,5-dihydroxy-1,1-dioxo-3,6-bis(phenoxymethyl)-1,2,7-thiadiazepan-2-yl]methyl]-N-methylbenzamide

$$$$