Mrv1909 06242118112D          

 44 47  0  0  0  0            999 V2000
    5.2396    0.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    0.0232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7186    1.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2978   -1.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149   -0.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5327    1.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    0.2719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6795   -0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1929   -1.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4469   -1.8479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4880   -0.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9007   -1.1115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7297   -1.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1494   -0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9777   -0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3918   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9718   -1.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1437   -1.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2137   -1.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6266   -1.8154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6292   -0.3813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2199    0.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1446   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
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 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03391

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CNC2=CC=C(C=C2)C(=N)NC(=O)OCCCC(O)=O)=NC2=C1C=CC(=C2)C(=O)N(CCC(O)=O)C1=NC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H31N7O7/c1-36-23-12-9-20(29(42)37(15-13-27(40)41)24-5-2-3-14-32-24)17-22(23)34-25(36)18-33-21-10-7-19(8-11-21)28(31)35-30(43)44-16-4-6-26(38)39/h2-3,5,7-12,14,17,33H,4,6,13,15-16,18H2,1H3,(H,38,39)(H,40,41)(H2,31,35,43)

> <INCHI_KEY>
SFOBGRQDBYEQMB-UHFFFAOYSA-N

> <FORMULA>
C30H31N7O7

> <MOLECULAR_WEIGHT>
601.62

> <EXACT_MASS>
601.228496366

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9993578103982563

> <JCHEM_AVERAGE_POLARIZABILITY>
63.79132368228984

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[({4-[({5-[(2-carboxyethyl)(pyridin-2-yl)carbamoyl]-1-methyl-1H-1,3-benzodiazol-2-yl}methyl)amino]benzenecarboximidoyl}carbamoyl)oxy]butanoic acid

> <ALOGPS_LOGP>
1.89

> <JCHEM_LOGP>
1.1505613336881098

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.3303626386859895

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.448973872503157

> <JCHEM_PKA_STRONGEST_BASIC>
3.856459783328106

> <JCHEM_POLAR_SURFACE_AREA>
199.82999999999996

> <JCHEM_REFRACTIVITY>
169.8675

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-N-(pyridin-2-yl)-1,3-benzodiazole-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03391

> <NAME>
Dabigatran M602

$$$$