Mrv1909 12101921582D          

 42 45  0  0  0  0            999 V2000
    2.3280    3.4478    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    4.7826    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -2.1868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890   -1.3618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -3.8368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -2.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3929    2.8356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379    3.6202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975   -4.5513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -5.2658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -3.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8688   -4.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -3.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5834   -5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2978   -4.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -3.4243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2745    1.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    1.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9890    0.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1543   -2.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745    2.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -0.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4399   -1.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9419    2.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6870    3.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273   -4.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1719    4.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    4.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8364    5.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4773    4.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    5.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1418    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0030   -2.4426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8793    2.6775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -4.1083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0533   -4.9943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9514   -5.2658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1841   -5.7088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 24  2  0  0  0  0
  4 26  2  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 26  1  0  0  0  0
 18  6  1  6  0  0  0
  6 30  2  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  7 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 38  1  0  0  0  0
  9 29  2  0  0  0  0
 10 30  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 30  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03957

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C(=N[C@H](C1CCCCC1)C(=O)N([H])CC(=O)N1CCC(CC1)C1=CC(=NN1[H])C1=C(Cl)C(Cl)=CC=C1)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H33Cl2N7O2/c26-18-8-4-7-17(22(18)27)20-13-19(32-33-20)15-9-11-34(12-10-15)21(35)14-30-24(36)23(31-25(28)29)16-5-2-1-3-6-16/h4,7-8,13,15-16,23H,1-3,5-6,9-12,14H2,(H,30,36)(H,32,33)(H4,28,29,31)/t23-/m1/s1

> <INCHI_KEY>
SSSXBBASYYVGCI-HSZRJFAPSA-N

> <FORMULA>
C25H33Cl2N7O2

> <MOLECULAR_WEIGHT>
534.481

> <EXACT_MASS>
533.207278749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.76135101574179

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-cyclohexyl-2-[(diaminomethylidene)amino]-N-(2-{4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)acetamide

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.984771819666667

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.201950561877256

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.753214015911093

> <JCHEM_PKA_STRONGEST_BASIC>
10.658679647516431

> <JCHEM_POLAR_SURFACE_AREA>
142.49

> <JCHEM_REFRACTIVITY>
141.13589999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03957

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01488

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
SP2456

> <SYNONYMS>
(2R)-2-Cyclohexyl-2-(diaminomethylideneamino)-N-[2-[4-[3-(2,3-dichlorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-oxoethyl]acetamide

$$$$