446202
  -OEChem-10051719433D

 61 65  0     1  0  0  0  0  0999 V2000
   -3.9492    1.7134    1.0848 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.4420    2.6141    0.8773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618    2.3888   -2.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299    4.5745   -1.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.5593    0.9506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4582    0.1747    1.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6541    1.9499   -0.3524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7992    2.0718    2.2690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5119   -0.8336    0.9958 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1244    0.9529    0.6761 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863   -1.0932    1.5603 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195    1.2393    0.3909 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7446   -0.7283    1.1551 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6476   -2.6547    2.0567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0245   -0.4816   -2.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2232   -3.1873    1.6722 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1931   -1.3108 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2391    3.3254   -1.3855 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6300    2.2275    0.1602 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4983    3.1936   -0.0566 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7147    2.2824   -0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4276    0.5530    0.7601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570   -0.0691    1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -0.7180    1.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5998   -1.3626    1.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857   -2.6510   -0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -2.1792    0.9175 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1589   -1.9527   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.5149    0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978   -2.3657   -1.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2906   -0.9004    0.9678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079   -1.4256   -2.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2668   -0.7915   -1.9716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0845   -3.4524   -0.7399 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -1.5184   -2.3049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2894   -3.5583   -0.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9521   -2.6049   -1.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7699    1.2469   -1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3970    3.2817   -2.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4048    2.9762    0.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    4.1718    0.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2656    2.4676   -1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    1.2334   -0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0295    2.4611   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2578    5.2774   -1.4115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2779   -0.0209    1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -2.5141   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -3.7289   -0.5524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5167   -2.0238    1.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5710    0.9925    0.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -0.1572   -2.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8131    0.3209   -3.0333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1094    2.8019   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.1028    2.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7944   -3.1313    2.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5847   -4.2030   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7079   -4.0669    1.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2901   -2.9028    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -0.7772   -2.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -4.3928   -0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -2.7050   -1.9304 H   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
  3 17  1  0  0  0  0
  3 44  1  0  0  0  0
  4 18  1  0  0  0  0
  4 45  1  0  0  0  0
  5 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 53  1  0  0  0  0
  9 31  2  0  0  0  0
 10 19  1  0  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
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 52  1  0  0  0  0
 16 27  1  0  0  0  0
 16 57  1  0  0  0  0
 16 58  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 23 46  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
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 31  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 33  2  0  0  0  0
 29 50  1  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
 33 51  1  0  0  0  0
 34 36  1  0  0  0  0
 34 56  1  0  0  0  0
 35 37  1  0  0  0  0
 35 59  1  0  0  0  0
 36 37  2  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$