Mrv1909 11191922282D          

 60 62  0  0  0  0            999 V2000
    4.4084    2.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -0.4762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -2.5388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    1.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934    1.9987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3224   -1.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    3.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -4.1889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -2.9513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    3.2363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    4.8863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    3.6488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    4.9150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    3.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -0.4762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    2.4113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -3.7763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    4.9062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514    3.6488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2514    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5370    3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    4.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    3.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1655    4.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8934   -1.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1789   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    1.9987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1789    0.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    3.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789   -0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -4.1889    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3209    3.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644   -2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0354    1.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6079   -1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    2.4113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3209   -4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499   -5.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064   -3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9659    5.3979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8225    4.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    5.4264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3364   -0.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7499    2.9228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -4.0321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    5.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224    4.6522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  2  0  0  0  0
  2 29  2  0  0  0  0
  3 41  2  0  0  0  0
  4 48  1  0  0  0  0
  5 45  2  0  0  0  0
  6 47  2  0  0  0  0
  7 49  1  0  0  0  0
  8 48  2  0  0  0  0
  9 49  2  0  0  0  0
 10 51  1  0  0  0  0
 11 51  2  0  0  0  0
 12 52  1  0  0  0  0
 13 52  2  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 29  1  0  0  0  0
 15 24  1  0  0  0  0
 15 27  1  0  0  0  0
 15 53  1  0  0  0  0
 16 25  1  0  0  0  0
 16 30  1  0  0  0  0
 16 54  1  0  0  0  0
 17 27  1  0  0  0  0
 17 31  1  0  0  0  0
 17 55  1  0  0  0  0
 18 28  1  0  0  0  0
 18 31  2  0  0  0  0
 32 19  1  1  0  0  0
 19 41  1  0  0  0  0
 19 56  1  0  0  0  0
 35 20  1  1  0  0  0
 20 47  1  0  0  0  0
 20 57  1  0  0  0  0
 42 21  1  1  0  0  0
 21 45  1  0  0  0  0
 21 58  1  0  0  0  0
 22 31  1  0  0  0  0
 22 59  1  0  0  0  0
 22 60  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 30 38  2  0  0  0  0
 30 39  1  0  0  0  0
 32 33  1  0  0  0  0
 32 48  1  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 49  1  0  0  0  0
 36 41  1  0  0  0  0
 37 45  1  0  0  0  0
 38 43  1  0  0  0  0
 39 44  2  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
 40 47  1  0  0  0  0
 42 46  1  0  0  0  0
 42 51  1  0  0  0  0
 46 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02067

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])C1=NC(=O)C2=C(N([H])C[C@H](CN([H])C3=CC=C(C=C3)C(=O)N([H])[C@@H](CCC(=O)N([H])[C@@H](CCC(=O)N([H])[C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O)N2C=O)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H37N9O13/c31-30-37-24-23(26(46)38-30)39(13-40)16(12-33-24)11-32-15-3-1-14(2-4-15)25(45)36-19(29(51)52)6-9-21(42)34-17(27(47)48)5-8-20(41)35-18(28(49)50)7-10-22(43)44/h1-4,13,16-19,32H,5-12H2,(H,34,42)(H,35,41)(H,36,45)(H,43,44)(H,47,48)(H,49,50)(H,51,52)(H4,31,33,37,38,46)/t16-,17-,18-,19-/m0/s1

> <INCHI_KEY>
ZLOMJLIQXBKNHU-VJANTYMQSA-N

> <FORMULA>
C30H37N9O13

> <MOLECULAR_WEIGHT>
731.6673

> <EXACT_MASS>
731.251082315

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
69.91833533019758

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.56

> <JCHEM_LOGP>
-5.780257229857461

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.852619096276601

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3422884138582485

> <JCHEM_PKA_STRONGEST_BASIC>
4.711219727106065

> <JCHEM_POLAR_SURFACE_AREA>
348.34999999999985

> <JCHEM_REFRACTIVITY>
182.63760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2lambda5-triaz-1-en-2-yn-1-ide hydrate diiron

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02067

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03045

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Triglu-5-formyl-tetrahydrofolate

$$$$