148121
  -OEChem-10051721293D

 58 60  0     1  0  0  0  0  0999 V2000
   -2.4549   -2.8798    1.6938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0936   -1.9897   -1.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0555   -1.7414   -2.6461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7684    3.2416    0.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6710    1.9435    1.8057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.6994   -0.2733 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6786    1.1380    0.7827 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8615    2.4548   -1.3444 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824    4.1420   -1.1973 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5535    4.0714    0.4630 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4568    2.2560    1.9719 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832    5.8534   -1.0504 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921   -1.9188   -0.0285 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3163   -0.6753    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2162   -2.0174    0.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -3.1800    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7617    0.6351    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3672   -1.9762   -0.9458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -2.1521    1.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355   -1.6890   -0.2178 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5445   -2.2042    0.5137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7897   -0.4862    0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -2.0696   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -2.2456    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -2.3035    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    0.8928   -0.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    1.2864   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0482   -4.3896   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1955    2.3063    0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7498   -1.7918   -1.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7819    2.9818   -0.7543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0298    2.0460    0.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851    2.9078    0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -5.3765   -0.8632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1959    4.6293   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9022   -1.8121   -1.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1565   -0.7242    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4051   -0.6742    0.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5425   -3.0306    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -3.3327    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7651   -1.8780   -1.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3272   -2.1860    2.3184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5488   -2.6078    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4082   -0.5197    1.5847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8802   -0.5849    0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -2.0644   -1.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0903   -2.3451    2.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -1.1706   -1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860    1.0278   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8897    0.9626   -1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2190    0.9040   -1.3958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4079   -6.2514   -1.3902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4234   -2.0723   -2.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3613    2.7040    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5314    1.2480    2.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1438    3.9908    0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1318    6.2580   -0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    6.3105   -1.8294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  2  0  0  0  0
  2 30  1  0  0  0  0
  2 53  1  0  0  0  0
  3 30  2  0  0  0  0
  4 32  1  0  0  0  0
  4 56  1  0  0  0  0
  5 32  2  0  0  0  0
  6 20  1  0  0  0  0
  6 25  1  0  0  0  0
  6 48  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  2  0  0  0  0
  8 27  1  0  0  0  0
  8 31  2  0  0  0  0
  9 31  1  0  0  0  0
  9 35  2  0  0  0  0
 10 33  2  0  0  0  0
 10 35  1  0  0  0  0
 11 33  1  0  0  0  0
 11 54  1  0  0  0  0
 11 55  1  0  0  0  0
 12 35  1  0  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 28  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 27  2  0  0  0  0
 18 23  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 30  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 32  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 34  3  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 34 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06813

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC2=NC=C(CC(CC#C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)N=C2C(N)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H23N7O5/c1-2-3-14(10-15-11-26-20-18(27-15)19(24)29-23(25)30-20)12-4-6-13(7-5-12)21(33)28-16(22(34)35)8-9-17(31)32/h1,4-7,11,14,16H,3,8-10H2,(H,28,33)(H,31,32)(H,34,35)(H4,24,25,26,29,30)/t14?,16-/m0/s1

> <INCHI_KEY>
OGSBUKJUDHAQEA-WMCAAGNKSA-N

> <FORMULA>
C23H23N7O5

> <MOLECULAR_WEIGHT>
477.4726

> <EXACT_MASS>
477.176066881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9987962439559719

> <JCHEM_AVERAGE_POLARIZABILITY>
47.306284208588295

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]phenyl}formamido)pentanedioic acid

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
0.6151660822518625

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.1006340847727

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2835034785475252

> <JCHEM_PKA_STRONGEST_BASIC>
2.031241923617523

> <JCHEM_POLAR_SURFACE_AREA>
207.3

> <JCHEM_REFRACTIVITY>
126.8184

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$