Mrv1909 12031917262D          

 43 43  0  0  0  0            999 V2000
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    5.2550   -1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8078   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3961   -2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5878   -2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4269   -0.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2105   -0.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8154    0.2508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0715   -1.4416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0715   -2.2698    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7863   -2.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -2.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -1.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315   -1.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9315   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463    0.2058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2345    0.9207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0581   -0.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    0.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2167   -1.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9279   -1.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -1.0297    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3531   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    1.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827    2.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977    2.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679    2.6817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0679   -1.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -1.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2105   -1.0297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7827   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -2.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982   -0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6463   -2.2698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863   -0.2058    0.0000 O   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  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  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
 11 13  1  1  0  0  0
 10 14  1  6  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
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 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 27 35  1  0  0  0  0
 36 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 26 40  2  0  0  0  0
 23 41  2  0  0  0  0
 15 42  2  0  0  0  0
  9 43  2  0  0  0  0
M  END
> <DATABASE_ID>
DB14911

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H](O)[C@H](NC(=O)[C@H](CS(O)(=O)=O)NC(=O)CNC(=O)[C@H](CCCNC(N)=N)NC(=O)CN)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H39N9O11S/c1-11(32)17(20(37)31-7-3-5-14(31)21(38)39)30-19(36)13(10-43(40,41)42)29-16(34)9-27-18(35)12(28-15(33)8-23)4-2-6-26-22(24)25/h11-14,17,32H,2-10,23H2,1H3,(H,27,35)(H,28,33)(H,29,34)(H,30,36)(H,38,39)(H4,24,25,26)(H,40,41,42)/t11-,12+,13+,14+,17+/m1/s1

> <INCHI_KEY>
MYZAXBZLEILEBR-RVFOSREFSA-N

> <FORMULA>
C22H39N9O11S

> <MOLECULAR_WEIGHT>
637.67

> <EXACT_MASS>
637.248974286

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
61.635546511217235

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S,3R)-2-[(2R)-2-{2-[(2S)-2-(2-aminoacetamido)-5-carbamimidamidopentanamido]acetamido}-3-sulfopropanamido]-3-hydroxybutanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-11.880759765773519

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
-0.7549089328989046

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3578884863013019

> <JCHEM_PKA_STRONGEST_BASIC>
12.701326830214105

> <JCHEM_POLAR_SURFACE_AREA>
336.53

> <JCHEM_REFRACTIVITY>
155.01160000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.43e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topramezone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14911

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Risuteganib

> <SYNONYMS>
Risuteganib

> <INTERNATIONAL_BRANDS>
Luminate

$$$$