Mrv1909 12232015552D          

 39 42  0  0  0  0            999 V2000
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   -2.8515   -0.5772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -0.9895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4220   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -0.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -0.5772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6944   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4091    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238    0.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8385   -0.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1238   -0.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.6597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678    0.2473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8555   -0.4672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    0.9620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9826   -0.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072    0.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6670    0.7422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195    1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    1.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6799    0.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8868    2.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6395    2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589    2.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    2.1990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    0.2473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -2.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0072   -3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7074   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -3.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5661   -1.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2808   -0.5772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9826   -0.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
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 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
  6 19  1  6  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 19 23  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
  4 29  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 31 36  2  0  0  0  0
  1 37  2  0  0  0  0
  1 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16353

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC1=CC=C(NS(O)(=O)=O)C=C1)C1=CSC(=N1)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C26H26N4O6S3/c1-36-26(32)29-21(15-17-6-3-2-4-7-17)24(31)27-20(22-16-38-25(28-22)23-8-5-13-37-23)14-18-9-11-19(12-10-18)30-39(33,34)35/h2-13,16,20-21,30H,14-15H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/t20-,21-/m0/s1

> <INCHI_KEY>
KWJDHELCGJFUHW-SFTDATJTSA-N

> <FORMULA>
C26H26N4O6S3

> <MOLECULAR_WEIGHT>
586.7

> <EXACT_MASS>
586.101448095

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.015513974051717396

> <JCHEM_AVERAGE_POLARIZABILITY>
58.88577320431299

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
1.654288736443597

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.342066782055124

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3632661452481414

> <JCHEM_PKA_STRONGEST_BASIC>
1.2194500056667186

> <JCHEM_POLAR_SURFACE_AREA>
146.71999999999997

> <JCHEM_REFRACTIVITY>
157.22829999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[(2S)-2-[(2S)-2-[(methoxycarbonyl)amino]-3-phenylpropanamido]-2-[2-(thiophen-2-yl)-1,3-thiazol-4-yl]ethyl]phenyl}sulfamic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16353

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Razuprotafib

> <SYNONYMS>
Razuprotafib

$$$$