16741275
  -OEChem-10051721013D

 57 58  0     1  0  0  0  0  0999 V2000
    2.4159   -2.3583    1.1900 P   0  0  2  0  0  0  0  0  0  0  0  0
    3.0758   -1.9141   -0.2187 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236   -3.4907    1.7565 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903   -2.8178    1.0850 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6053   -1.1647   -2.6991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877   -0.4147    2.9501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3085    0.7070    0.2438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -3.1219   -1.7577 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    0.4017   -0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8674    0.1132    1.8165 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4426    1.3494    1.3235 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -1.0607   -1.1131 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3975   -0.4294   -2.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630   -0.9918    2.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    0.7303   -1.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    1.5723    1.5635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5443    0.3108    2.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3849   -1.9092   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    0.5098   -0.7422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6136    2.0223   -1.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    2.7755    2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9920    1.5811   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    3.0936   -0.9609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4773    2.8730   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9462    0.7829    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9663    0.1363   -0.8931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4468    0.1274   -0.6490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0459   -0.9732   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2239    1.2197   -1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4220   -0.9817    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6002    1.2112   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1992    0.1105   -0.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -0.3039   -0.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1302   -1.1781   -2.4009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.0701   -2.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -0.6736    2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -1.2529    3.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    1.7557    0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3260    0.7945    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7276   -0.4921   -0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6859    2.2060   -2.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    2.9547    2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2608    3.6786    2.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2910    2.6249    3.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1023    1.5743    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1679   -3.2273    2.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9174    1.4094    0.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    4.0992   -1.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0023    3.7071    0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7340    0.7250   -1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6032   -0.8861   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0466   -1.7161   -3.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4507   -1.8292    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    2.0839   -1.5108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8885   -1.8384    0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2054    2.0619   -1.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2707    0.1042   -0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  3 46  1  0  0  0  0
  5 18  1  0  0  0  0
  5 52  1  0  0  0  0
  6 17  2  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  2  0  0  0  0
  9 25  2  0  0  0  0
 10 14  1  0  0  0  0
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 10 39  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 45  1  0  0  0  0
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 12 18  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
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 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
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 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 29 31  2  0  0  0  0
 29 54  1  0  0  0  0
 30 32  2  0  0  0  0
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 31 32  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07351

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)NC[P@](O)(=O)O[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H25N2O8P/c1-15(23-21(27)30-13-17-10-6-3-7-11-17)19(24)22-14-32(28,29)31-18(20(25)26)12-16-8-4-2-5-9-16/h2-11,15,18H,12-14H2,1H3,(H,22,24)(H,23,27)(H,25,26)(H,28,29)/t15-,18-/m0/s1

> <INCHI_KEY>
ICACWKLCNCPHAM-YJBOKZPZSA-N

> <FORMULA>
C21H25N2O8P

> <MOLECULAR_WEIGHT>
464.4056

> <EXACT_MASS>
464.134852298

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9990675882178626

> <JCHEM_AVERAGE_POLARIZABILITY>
44.927247727773434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[({[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]methyl}(hydroxy)phosphoryl)oxy]-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.21

> <JCHEM_LOGP>
2.2248669113333333

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9710901803343077

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8955149500205754

> <JCHEM_PKA_STRONGEST_BASIC>
-5.106663554379264

> <JCHEM_POLAR_SURFACE_AREA>
151.26

> <JCHEM_REFRACTIVITY>
113.1527

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$