Mrv1909 12031923192D          

 32 34  0  0  0  0            999 V2000
    1.1499    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -0.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7379    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    1.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4046   -1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0087    0.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1019   -0.6554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4608    0.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -1.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2944    0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5846   -0.5652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1499   -0.6362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8849    1.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2867    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4608   -0.4516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    1.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0059   -0.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8825    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539   -1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8306   -1.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136   -0.6362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7472   -0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3953   -1.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674   -1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3136    0.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5617    0.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    1.3622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085   -0.9473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3104   -1.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5 25  2  0  0  0  0
  6  3  1  0  0  0  0
 19 10  1  0  0  0  0
 28 23  1  0  0  0  0
 29 15  1  0  0  0  0
  3 30  2  0  0  0  0
 23 20  2  0  0  0  0
 31 28  1  0  0  0  0
 12 31  1  0  0  0  0
 10 11  1  0  0  0  0
 19 14  1  0  0  0  0
  6 18  1  0  0  0  0
 12 10  1  1  0  0  0
 13  1  1  0  0  0  0
 24  2  1  0  0  0  0
 11 17  1  0  0  0  0
 26 12  1  0  0  0  0
  4 14  1  0  0  0  0
 27 22  1  0  0  0  0
  1 27  1  0  0  0  0
 22 13  1  0  0  0  0
  2 29  2  0  0  0  0
 21  7  1  0  0  0  0
  3  8  1  0  0  0  0
 22  5  1  0  0  0  0
 13 26  1  0  0  0  0
 15  6  2  0  0  0  0
  7  5  1  0  0  0  0
 23 16  1  0  0  0  0
 26  9  2  0  0  0  0
 18 24  2  0  0  0  0
 17  4  1  0  0  0  0
  2 21  1  0  0  0  0
 22 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13616

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCN1C(=O)[C@H](NCC(O)=O)C1CCCCC1)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>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
46.83676653086519

> <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]carbamoyl}azetidin-1-yl]-1-cyclohexyl-2-oxoethyl]amino}acetic acid

> <ALOGPS_LOGP>
-0.51

> <JCHEM_LOGP>
-1.2909625764159367

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.354823812885822

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.199211575516977

> <JCHEM_PKA_STRONGEST_BASIC>
11.483674261136965

> <JCHEM_POLAR_SURFACE_AREA>
148.60999999999999

> <JCHEM_REFRACTIVITY>
125.69879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-4-[(2-ethanimidamidoethyl)sulfanyl]butanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13616

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Melagatran

> <SYNONYMS>
Melagatran; Melagatrán; Mélagatran; Melagatranum

$$$$