Mrv0541 02231217252D          

 39 43  0  0  0  0            999 V2000
    1.0310   -1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1256   -0.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078   -0.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    0.5109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203    0.0222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5024    0.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149    0.9407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    1.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4095    1.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5042    2.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0345    2.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7523    1.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9398    1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    3.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5971    2.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962    0.0940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   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  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 13 14  1  0  0  0  0
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  9 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  2  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
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 25 26  1  0  0  0  0
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 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 28 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 25 37  2  0  0  0  0
 37 38  1  0  0  0  0
 22 38  1  0  0  0  0
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 19 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04107

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)CO\N=C(\C1=CC=CC=N1)C1(CC1)C1=CC=C2N(C)C(CNC3=CC=C(C=C3)C(N)=N)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31N7O3/c1-3-38-26(37)18-39-35-27(22-6-4-5-15-32-22)29(13-14-29)20-9-12-24-23(16-20)34-25(36(24)2)17-33-21-10-7-19(8-11-21)28(30)31/h4-12,15-16,33H,3,13-14,17-18H2,1-2H3,(H3,30,31)/b35-27-

> <INCHI_KEY>
RNOYCNIZOAIUSV-LSWMGQQCSA-N

> <FORMULA>
C29H31N7O3

> <MOLECULAR_WEIGHT>
525.6015

> <EXACT_MASS>
525.248837893

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0041182418453591

> <JCHEM_AVERAGE_POLARIZABILITY>
58.67147880512758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-{[(E)-{[1-(2-{[(4-carbamimidoylphenyl)amino]methyl}-1-methyl-1H-1,3-benzodiazol-5-yl)cyclopropyl](pyridin-2-yl)methylidene}amino]oxy}acetate

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
3.2376319780000005

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.15826888577202

> <JCHEM_PKA_STRONGEST_BASIC>
12.521156602822497

> <JCHEM_POLAR_SURFACE_AREA>
140.5

> <JCHEM_REFRACTIVITY>
159.4465

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04107

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02999

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1-{2[(4-Carbamimidoyl-Phenylamino)-Methyl]-1-Methyl-1h-Benzoimidazol-5-Yl}-Cyclopropyl)-Pyridin-2-Yl-Methyleneaminooxy]-Acetic Acid Ethyl Ester

$$$$