Mrv0541 02231218002D          

 34 36  0  0  1  0            999 V2000
    6.6001   -2.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051   -1.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -4.6919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876   -3.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    5.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -1.8339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -3.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    0.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    4.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    4.3256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626   -3.2629    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3626   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6001   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -5.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0127   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5761   -1.0370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6001   -5.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5657   -1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792   -0.8235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7751   -2.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906   -0.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1251   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -3.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    0.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    1.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    1.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -4.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2906    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7196    2.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    3.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0051    3.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 24  1  0  0  0  0
  3 29  1  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
 12  7  1  1  0  0  0
  7 23  1  0  0  0  0
  8 22  1  0  0  0  0
  8 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 34  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  1  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04898

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H35N5O5/c1-2-34-20(30)15-26-21(17-6-4-3-5-7-17)24(32)29-13-12-19(29)23(31)27-14-16-8-10-18(11-9-16)22(25)28-33/h8-11,17,19,21,26,33H,2-7,12-15H2,1H3,(H2,25,28)(H,27,31)/t19-,21+/m0/s1

> <INCHI_KEY>
ZXIBCJHYVWYIKI-PZJWPPBQSA-N

> <FORMULA>
C24H35N5O5

> <MOLECULAR_WEIGHT>
473.5652

> <EXACT_MASS>
473.263819255

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.00901823050927

> <JCHEM_AVERAGE_POLARIZABILITY>
52.177018994113794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-{[(1R)-1-cyclohexyl-2-[(2S)-2-[({4-[(Z)-N'-hydroxycarbamimidoyl]phenyl}methyl)carbamoyl]azetidin-1-yl]-2-oxoethyl]amino}acetate

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
0.8693069373333331

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.281117076360497

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.69529367474856

> <JCHEM_PKA_STRONGEST_BASIC>
5.4771409946397025

> <JCHEM_POLAR_SURFACE_AREA>
146.35000000000002

> <JCHEM_REFRACTIVITY>
126.56619999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04898

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Ximelagatran

> <SYNONYMS>
ethyl 2-[[(1R)-1-cyclohexyl-2- [(2S)-2-[[4-(N'-hydroxycarbamimidoyl) phenyl]methylcarbamoyl]azetidin-1-yl]- 2-oxo-ethyl]amino]acetate; Ximelagatrán; Ximelagatran; Ximélagatran; Ximelagatranum

$$$$