446202
  Mrv0541 02231215452D          

 37 41  0  0  1  0            999 V2000
    6.9923    1.3623    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011   -0.0934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.3228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648    1.7730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3240    0.8786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    1.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4761    0.6940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5085    2.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4985    0.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -1.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598   -2.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -0.9701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -2.2076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -3.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    3.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973    2.8137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6323    0.3214    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1183    0.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1160   -0.3470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9025    0.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5709    1.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3413   -1.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3646   -2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8352    1.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0821    1.9930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5035    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829    1.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137    1.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7677    2.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5042    2.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6184    1.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5883    2.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4389    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9239    1.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
 17  3  1  6  0  0  0
 18  4  1  6  0  0  0
  5 21  1  0  0  0  0
  6 31  1  0  0  0  0
  9 31  2  0  0  0  0
 19 10  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 12 22  2  0  0  0  0
 12 29  1  0  0  0  0
 13 25  1  0  0  0  0
 13 29  2  0  0  0  0
 14 25  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 27 16  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  2  0  0  0  0
 30 32  1  0  0  0  0
 30 34  2  0  0  0  0
 32 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01831

> <DATABASE_NAME>
drugbank

> <SMILES>
N[C@@H](CC1=CNC2=CC=CC=C12)C(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C21H24N7O8P/c22-12(5-10-6-24-13-4-2-1-3-11(10)13)21(31)36-37(32,33)34-7-14-16(29)17(30)20(35-14)28-9-27-15-18(23)25-8-26-19(15)28/h1-4,6,8-9,12,14,16-17,20,24,29-30H,5,7,22H2,(H,32,33)(H2,23,25,26)/t12-,14+,16+,17+,20+/m0/s1

> <INCHI_KEY>
IFQVDHDRFCKAAW-SQIXAUHQSA-N

> <FORMULA>
C21H24N7O8P

> <MOLECULAR_WEIGHT>
533.4311

> <EXACT_MASS>
533.142397291

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5378117839505677

> <JCHEM_AVERAGE_POLARIZABILITY>
50.058779676292374

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]oxy}({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-1.7225839541506462

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457104983056515

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7700198766270481

> <JCHEM_PKA_STRONGEST_BASIC>
6.920385483718009

> <JCHEM_POLAR_SURFACE_AREA>
233.95000000000002

> <JCHEM_REFRACTIVITY>
126.7791

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01831

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03138

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tryptophanyl-5'amp

$$$$