24748047
  -OEChem-10051721023D

 44 45  0     1  0  0  0  0  0999 V2000
   -3.1132    1.8957    0.3418 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -0.5160   -0.7035 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8249    0.1503   -0.8277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7034   -2.0285   -0.2496 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5476    2.5300   -0.1004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232   -0.4114   -1.9471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2852    1.8013   -0.8445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6499    2.5837    1.5289 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2220   -0.7170    0.0298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6878    0.2482    0.7685 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6186   -0.5603    1.5166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644   -0.8935    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3464   -1.7264    1.4915 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939   -2.0763    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9977   -1.2239    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370   -3.2528   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1447   -1.5481    0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0839   -3.5771   -0.7648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1876   -2.7247   -0.7414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9912    0.6405   -0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    1.0957   -1.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.5527    0.7184 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    2.4629   -1.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    2.9199    0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    3.3751   -0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107    0.4032    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -0.0152    2.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0706   -1.5003    1.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8732    0.0283    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479   -1.4417   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0564   -1.1853    2.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8218   -2.6520    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -0.3212    1.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0825   -3.9238   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3890   -0.0866   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0683   -2.6511   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1879    2.6846    0.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1172   -4.4928   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.9823   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6180    0.4090   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3172    1.2036    1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048    2.8179   -2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    3.6301    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461    4.4398   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  2 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 37  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07420

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCC1=CC=CC(OC2=CC=CC=C2)=C1)(P(O)(O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19O7PS/c17-24(18,19)16(25(20,21)22)11-5-7-13-6-4-10-15(12-13)23-14-8-2-1-3-9-14/h1-4,6,8-10,12,16H,5,7,11H2,(H2,17,18,19)(H,20,21,22)/t16-/m1/s1

> <INCHI_KEY>
RCGCZPXSRLLKCK-MRXNPFEDSA-N

> <FORMULA>
C16H19O7PS

> <MOLECULAR_WEIGHT>
386.357

> <EXACT_MASS>
386.058910164

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.1332815350228125

> <JCHEM_AVERAGE_POLARIZABILITY>
35.89536285832408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R)-4-(3-phenoxyphenyl)-1-phosphonobutane-1-sulfonic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
2.2690140936666667

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.598078030938536

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.107360460035951

> <JCHEM_PKA_STRONGEST_BASIC>
-3.692121222675329

> <JCHEM_POLAR_SURFACE_AREA>
121.12999999999998

> <JCHEM_REFRACTIVITY>
92.11129999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$