Mrv1652304301919432D          

 33 35  0  0  1  0            999 V2000
    0.1990   -5.1942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -5.6067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1990   -6.0192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5155   -5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -6.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444   -5.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2300   -6.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -4.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -4.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -3.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -4.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -6.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6279   -6.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3424   -5.6067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -5.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -5.8203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6370   -6.4748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -6.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -6.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1393   -7.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518   -7.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3768   -7.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -7.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -7.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268   -7.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143   -8.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7893   -8.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8518   -7.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -7.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2643   -8.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  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
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044238

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@](NCC(O)=O)(C1CCCCC1)C(=O)N1CC[C@@]1([H])C(O)=NCC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C22H31N5O4/c23-20(24)16-8-6-14(7-9-16)12-26-21(30)17-10-11-27(17)22(31)19(25-13-18(28)29)15-4-2-1-3-5-15/h6-9,15,17,19,25H,1-5,10-13H2,(H3,23,24)(H,26,30)(H,28,29)/t17-,19+/m0/s1

> <INCHI_KEY>
DKWNMCUOEDMMIN-PKOBYXMFSA-N

> <FORMULA>
C22H31N5O4

> <MOLECULAR_WEIGHT>
429.5126

> <EXACT_MASS>
429.237604505

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.351178550951374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[(1R)-2-[(2S)-2-{[(4-carbamimidoylphenyl)methyl]-C-hydroxycarbonimidoyl}azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino}acetic acid

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-2.9093374475393206

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
3.390226234815881

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.666858017634058

> <JCHEM_PKA_STRONGEST_BASIC>
11.49116874080364

> <JCHEM_POLAR_SURFACE_AREA>
152.1

> <JCHEM_REFRACTIVITY>
126.22049999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melagatran

> <JCHEM_VEBER_RULE>
0

> <NAME>
melagatran

> <CAS>
159776-70-2

$$$$