DRX
  Mrv0541 02241213352D          

 29 32  0  0  0  0            999 V2000
    0.9001   -2.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4521   -1.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -0.2326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3902   -0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0931   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3194   -2.7864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -3.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -3.4764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7008   -4.3014    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.5258   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758   -4.3014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -5.1264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4153   -2.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1297   -3.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -3.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -3.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7021   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9876   -1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2732   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587   -1.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8442   -2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7008   -2.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1  7  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 12  1  6  0  0  0
 11 29  1  6  0  0  0
 12 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07680

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C(=O)NC1=CC=C2C=CC=CC2=C1)(C1=CSC2=C1C=C(Cl)C=C2)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1

> <INCHI_KEY>
HUJXISJLAPAFBO-IBGZPJMESA-N

> <FORMULA>
C20H15ClNO4PS

> <MOLECULAR_WEIGHT>
431.829

> <EXACT_MASS>
431.014792882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1501796697681002

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15177386984459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methyl]phosphonic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.2114252316666665

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.053734294383746

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.52461483897986

> <JCHEM_PKA_STRONGEST_BASIC>
-9.187065291524021

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
110.86430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07680

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID

$$$$