149436
  -OEChem-10051722273D

 57 59  0     1  0  0  0  0  0999 V2000
    5.1373   -1.4552    1.7372 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1004   -2.8436   -1.8101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7911   -2.2590    1.7980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5273   -2.0665    0.8432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4291   -1.5994   -1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1424    3.6500   -1.6024 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4095    3.6792    0.6505 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -0.6833   -1.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845    2.0310   -1.4578 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400   -0.9845   -1.1088 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9444    2.2366    0.6882 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.4076    2.0921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4442   -0.4525    0.4991 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    2.5456    2.5369 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7518   -0.0298   -2.0722 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4366    1.2434   -2.5816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3231    0.2392   -1.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1629    0.1400   -0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3150    1.4715   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5720   -0.3872    1.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6259   -2.0752   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -1.0830   -0.5994 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5289    1.6714    1.7918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793    0.0483   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0523   -2.3164   -0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8171   -0.4105    0.9486 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.3971    1.0091    0.9489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1576   -1.2824    0.4281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.0506   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3469   -2.4154    0.3589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079   -1.3859    0.9587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4759    1.6991   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6053   -1.3928    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0433    3.1010   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838   -0.7229   -2.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3121    0.9725   -3.1839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    1.8313   -3.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7339    0.6456   -2.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3338    0.9835   -0.7802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0666    3.0202   -1.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -1.8584   -1.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0564    3.2227    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936   -2.4809   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8244   -0.7831    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0404    1.0277   -0.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -3.2094   -0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4073    0.9757    1.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7982    1.6355    1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2624    0.8602    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7070   -3.3850    0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1907    0.1621   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4772    1.7744   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1154    1.1143   -1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3615    3.5224    2.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7623    2.2403    3.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0256   -2.7143    0.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5266    4.5521   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 21  2  0  0  0  0
  3 31  2  0  0  0  0
  4 33  1  0  0  0  0
  4 56  1  0  0  0  0
  5 33  2  0  0  0  0
  6 34  1  0  0  0  0
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  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
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  9 40  1  0  0  0  0
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 32 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11596

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)C2=C(NC[C@H](CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N2C=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32)/t12-,13-/m0/s1

> <INCHI_KEY>
VVIAGPKUTFNRDU-STQMWFEESA-N

> <FORMULA>
C20H23N7O7

> <MOLECULAR_WEIGHT>
473.4393

> <EXACT_MASS>
473.165896125

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9942498142124927

> <JCHEM_AVERAGE_POLARIZABILITY>
44.58468533363441

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[4-({[(6S)-2-amino-5-formyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)phenyl]formamido}pentanedioic acid

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-3.7550977381380006

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.866920226655101

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2108130737939438

> <JCHEM_PKA_STRONGEST_BASIC>
4.6572664399214485

> <JCHEM_POLAR_SURFACE_AREA>
215.55

> <JCHEM_REFRACTIVITY>
126.462

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$