Mrv0541 02231216402D          

 45 49  0  0  1  0            999 V2000
    0.9565    0.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -0.3785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -1.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9565   -2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6710   -3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -3.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0999   -4.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -4.4489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4882   -3.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3653   -3.1188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0103   -2.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8873   -1.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -1.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003   -1.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4233   -2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7782   -2.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268   -5.2532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8311   -5.4368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5124   -5.8983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8704   -6.6416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6874   -5.8983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3295   -6.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -7.3232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362   -8.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010   -8.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430   -9.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203   -9.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -8.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6135   -8.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730   -5.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3687   -5.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8076   -4.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033   -5.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5579   -4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3147   -3.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4896   -3.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0507   -4.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -4.4489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5484   -4.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0154   -3.6978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854   -2.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 28 33  1  0  0  0  0
 25 34  1  0  0  0  0
 34 35  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 34 42  1  0  0  0  0
 11 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  2  0  0  0  0
  9 45  2  0  0  0  0
  5 45  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+/m0/s1

> <INCHI_KEY>
InChIKey=CGBDAHCDSVOMCF-LDLFXXLYSA-N

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
65.21443780679604

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
631.235221243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C34H37N3O7S

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.68

> <JCHEM_LOGP>
3.4021014666666654

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MASS>
631.738

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.368839143310538

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.12160544780107

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7226861643599708

> <JCHEM_POLAR_SURFACE_AREA>
128.64000000000001

> <JCHEM_REFRACTIVITY>
170.0295

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.19e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03076

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
AHA047

$$$$