Mrv1909 06242117472D          

 36 39  0  0  0  0            999 V2000
    5.9366    0.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    1.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5268    0.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8223    1.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1186    0.6156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7104    0.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4144    1.8544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    1.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2890    0.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929   -0.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7103   -0.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    1.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985    0.8645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9854    0.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4987   -0.4755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7526   -1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7940    0.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2069   -0.5199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -0.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4563    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845    0.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6987   -0.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2788   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4504   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5211   -0.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9339   -1.2239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366    0.2106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1239   -0.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   -0.6223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   -1.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -1.8544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8463   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8409   -0.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2021    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  5 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 19 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03381

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(C=C(C=C2)C(=O)N(CCC(O)=O)C2=NC=CC=C2)N=C1C(=O)NC1=CC=C(C=C1)C(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N7O4/c1-31-19-10-7-16(25(36)32(13-11-21(33)34)20-4-2-3-12-28-20)14-18(19)30-23(31)24(35)29-17-8-5-15(6-9-17)22(26)27/h2-10,12,14H,11,13H2,1H3,(H3,26,27)(H,29,35)(H,33,34)

> <INCHI_KEY>
CRKDWMFDEAYERL-UHFFFAOYSA-N

> <FORMULA>
C25H23N7O4

> <MOLECULAR_WEIGHT>
485.504

> <EXACT_MASS>
485.181152249

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.73275021463137

> <JCHEM_AVERAGE_POLARIZABILITY>
51.80887589923746

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(1-{2-[(4-carbamimidoylphenyl)carbamoyl]-1-methyl-1H-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoic acid

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
0.2757628646352975

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.686032991507403

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4536079695136137

> <JCHEM_PKA_STRONGEST_BASIC>
11.47848162029612

> <JCHEM_POLAR_SURFACE_AREA>
167.29000000000002

> <JCHEM_REFRACTIVITY>
144.1384

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1-{2-[(4-carbamimidoylphenyl)carbamoyl]-1-methyl-1,3-benzodiazol-5-yl}-N-(pyridin-2-yl)formamido)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03381

> <NAME>
Dabigatran M486

$$$$