5496659
  -OEChem-10051720503D

 59 61  0     1  0  0  0  0  0999 V2000
    1.5973    0.1381   -1.7762 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6169    0.9142   -2.5746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267    3.5612    1.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842   -2.7421    0.0343 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.3349    2.0036   -0.2772 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3618   -3.5677    0.0992 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2494   -3.5504   -0.9003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9117   -2.0570    0.0843 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.7942    1.6427   -0.3990 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6264    2.6506   -0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8131    0.6574    0.7880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6705    3.7035   -1.4028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1728    0.0372    1.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    0.8711   -1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5107   -1.1536    0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7465    2.5233    0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    0.6545    1.8636 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649   -1.7272    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9980    1.7247    0.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    0.0808    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6812   -1.1100    1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9242    1.8029    1.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    0.8966   -0.7352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3476    0.2248    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1173   -2.9697   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4249   -0.6368   -2.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0990    1.0529    1.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4213    0.1466   -0.7897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5653   -0.5547    0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1657   -0.9937    1.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1360   -0.8657   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3360   -1.7424    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3068   -1.6158   -1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303    2.2184   -0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7395    3.1871    0.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.1841    1.7090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0680   -0.1401    0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4870    3.2621   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    4.4680   -1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6427    4.2066   -1.4266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2477    1.1277   -0.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   -1.6208   -0.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    1.5836    2.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0563    0.5623    2.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6686   -1.5124    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7491    2.4440    2.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5676    0.8260   -1.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2283   -1.3740   -3.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.1646   -2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.0170   -3.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040    1.1680    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5607   -0.5017   -1.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7464   -0.8053    2.3518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7263   -0.5228   -1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5896   -4.4340   -0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0836   -3.1908    0.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8151   -1.8914   -1.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  2  0  0  0  0
  3 16  2  0  0  0  0
  4  8  1  0  0  0  0
  5 10  1  0  0  0  0
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  6 25  1  0  0  0  0
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  7 25  2  0  0  0  0
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  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
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 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 42  1  0  0  0  0
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 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 45  1  0  0  0  0
 22 27  1  0  0  0  0
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 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 53  1  0  0  0  0
 31 33  2  0  0  0  0
 31 54  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB06635

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PFGVNLZDWRZPJW-OPAMFIHVSA-N/SDF?record_type=3d

> <SMILES>
COC(=O)[C@H](CC1=CC(=CC=C1)C(N)=N)[C@@H](C)NC(=O)C1=CC=C(C=C1)C1=CC=[N+]([O-])C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N4O4/c1-16(22(25(31)33-2)15-17-4-3-5-21(14-17)23(26)27)28-24(30)20-8-6-18(7-9-20)19-10-12-29(32)13-11-19/h3-14,16,22H,15H2,1-2H3,(H3,26,27)(H,28,30)/t16-,22-/m1/s1

> <INCHI_KEY>
PFGVNLZDWRZPJW-OPAMFIHVSA-N

> <FORMULA>
C25H26N4O4

> <MOLECULAR_WEIGHT>
446.4983

> <EXACT_MASS>
446.19540534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999651672537806

> <JCHEM_AVERAGE_POLARIZABILITY>
48.13072882476601

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(4-{[(2R,3R)-3-[(3-carbamimidoylphenyl)methyl]-4-methoxy-4-oxobutan-2-yl]carbamoyl}phenyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
2.12

> <JCHEM_LOGP>
0.7820969470000008

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.028413329587524

> <JCHEM_PKA_STRONGEST_BASIC>
11.45792512987713

> <JCHEM_POLAR_SURFACE_AREA>
132.21

> <JCHEM_REFRACTIVITY>
137.23959999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$