D15
  Mrv0541 02241213322D          

 33 36  0  0  0  0            999 V2000
   20.5376    9.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1251    8.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5376    7.7031    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3001    8.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8876    9.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3001    9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1251    9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5376   10.5610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.1251   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3001   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8876   11.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3626   10.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7751    9.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7751   11.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6001   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0126   11.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8376   11.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0126   10.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8376   10.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2501   11.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0570   11.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1433   12.2675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.3896   12.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2181   13.4100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4334   13.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8203   13.1129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2619   14.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4773   14.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3058   15.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9189   16.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7035   15.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8750   15.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9536   10.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  8 12  1  1  0  0  0
  8 33  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 20  1  0  0  0  0
 17 23  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  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 32  2  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
M  END
> <DATABASE_ID>
DB07608

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CCN)(C(=O)NC1=CC=C2NN=C(NC(=O)C3=CC=CC=C3)C2=C1)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H22ClN5O2/c25-17-8-4-7-16(13-17)19(11-12-26)24(32)27-18-9-10-21-20(14-18)22(30-29-21)28-23(31)15-5-2-1-3-6-15/h1-10,13-14,19H,11-12,26H2,(H,27,32)(H2,28,29,30,31)/t19-/m0/s1

> <INCHI_KEY>
JDGOPNUGILVNJZ-IBGZPJMESA-N

> <FORMULA>
C24H22ClN5O2

> <MOLECULAR_WEIGHT>
447.917

> <EXACT_MASS>
447.14620268

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9984875384003289

> <JCHEM_AVERAGE_POLARIZABILITY>
46.577367735075626

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{5-[(2S)-4-amino-2-(3-chlorophenyl)butanamido]-1H-indazol-3-yl}benzamide

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
4.102739417333334

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.610648887147986

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.262257889474748

> <JCHEM_PKA_STRONGEST_BASIC>
9.821150346579692

> <JCHEM_POLAR_SURFACE_AREA>
112.9

> <JCHEM_REFRACTIVITY>
129.07150000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide

$$$$