Mrv1909 01172018542D          

 28 29  0  0  0  0            999 V2000
    6.4305   -0.2068    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6800    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6811   -0.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662   -1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526    0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3945    0.4139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8236    0.4136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5379    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238    1.2386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1087   -0.8237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346   -1.2367    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792   -0.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8909   -1.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    0.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1729   -0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3901   -1.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8703   -0.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    0.2614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6954   -0.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1046    0.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    0.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3389    1.0389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6888    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
 14 15  1  0  0  0  0
  3  4  1  0  0  0  0
 15 16  2  0  0  0  0
 16 20  1  0  0  0  0
  2  8  1  0  0  0  0
 19 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 15  1  0  0  0  0
 19 20  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  2  0  0  0  0
  9 10  1  0  0  0  0
  2  3  2  0  0  0  0
 10 11  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
  5  6  1  0  0  0  0
 22 24  1  0  0  0  0
 10 12  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 13  2  0  0  0  0
 26 27  1  0  0  0  0
  6  7  2  0  0  0  0
 25 28  2  0  0  0  0
  5 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002606

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC(=O)NC1=NC2=C(N1)C=CC(SC1=CC=C(NC(=O)[C@H](C)N)C=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H19N5O3S.ClH/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2;/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25);1H/t10-;/m0./s1

> <INCHI_KEY>
JUMSCXLBFWHCRA-PPHPATTJSA-N

> <FORMULA>
C18H20ClN5O3S

> <MOLECULAR_WEIGHT>
421.9

> <EXACT_MASS>
421.0975384

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.940326194645655

> <JCHEM_AVERAGE_POLARIZABILITY>
40.68007765976686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[5-({4-[(2S)-2-aminopropanamido]phenyl}sulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate hydrochloride

> <ALOGPS_LOGP>
2.80

> <JCHEM_LOGP>
2.7173132405590414

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.209220484393196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.604809699926284

> <JCHEM_PKA_STRONGEST_BASIC>
8.208818936260244

> <JCHEM_POLAR_SURFACE_AREA>
122.13

> <JCHEM_REFRACTIVITY>
106.32910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
motesanib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002606

> <NAME>
Denibulin hydrochloride

> <DRUG_DRUGBANK_ID>
DB05932

> <DRUG_NAME>
Denibulin

> <CAS_NUMBER>
779356-64-8

> <UNII>
0U575HR16Q

$$$$