643976
  -OEChem-10051720123D

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    6.8728    0.3406    2.4134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4166    0.1960   -0.8204 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2576    2.6991    0.9424 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    0.9783   -0.8409 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0935    1.4770   -1.6930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3307    0.6578   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3468    1.7955   -0.8557 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5176   -1.1884   -0.5599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.0801   -0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5616   -1.6433    0.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8404    0.5849   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6303   -2.1461   -1.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118    0.5022    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7733   -3.5061   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965   -3.0113    0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8067   -3.9393    0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4415    1.3728    1.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991   -4.4767   -1.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -5.3859    0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    3.2193    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939    0.0718   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021    2.3825   -2.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1437    2.6282   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1412   -0.2201   -0.7424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.8560   -1.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0205    1.5658    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5094   -3.3417    1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1811    0.8356   -3.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1747    2.4081   -1.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498   -3.9776   -2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7388   -5.0073   -0.5939 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03247

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
FVTCRASFADXXNN-SCRDCRAPSA-N

> <FORMULA>
C17H21N4O9P

> <MOLECULAR_WEIGHT>
456.3438

> <EXACT_MASS>
456.104614802

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.8023170830323076

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18863753153134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.0401062913333337

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
5.86167372448251

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4989218797833297

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31316946664705525

> <JCHEM_POLAR_SURFACE_AREA>
201.57999999999998

> <JCHEM_REFRACTIVITY>
107.14129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$