44629678
  -OEChem-10051720563D

 44 45  0     1  0  0  0  0  0999 V2000
   -3.4888    0.6185   -0.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6552   -1.5381   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0424    0.2226    1.8200 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6579    1.6050    0.1081 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7112   -1.7767   -0.2242 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0660    0.6942   -0.4601 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3887   -1.0567   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8378   -0.5715   -0.3934 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3833    0.0832   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9419   -0.3740   -0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2133    0.5336    0.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6537    0.6749   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0738    1.8475   -0.5766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.5167   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1304    0.6366   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4659    1.8284   -0.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4029   -0.5358    0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043   -0.6335    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5942   -0.4557    0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -0.1122    1.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304   -0.6336   -0.9740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6278    0.0531    1.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7153   -0.4682   -0.9592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3641   -0.1249    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1974   -1.8300   -1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2228   -1.5307    0.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319   -0.2189   -1.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    0.8788    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872    0.5139   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7046   -1.5327   -0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971   -2.5014   -0.9224 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5992   -2.1988    0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4716    1.6027   -0.6751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4316    2.7828   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834   -1.4627    0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275    2.7447   -0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8520   -1.4956    0.2339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8564   -1.3843   -0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7841   -0.9989    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802    0.0316    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8368   -0.8988   -1.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1329    0.3211    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2887   -0.6062   -1.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4424    0.0042    0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  5 32  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 14 17  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <DATABASE_ID>
DB07102

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CCC(=O)NC1=CC=C(OCC2=CC=CC=C2)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H20N2O4/c19-16(18(22)23)10-11-17(21)20-14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16H,10-12,19H2,(H,20,21)(H,22,23)/t16-/m0/s1

> <INCHI_KEY>
BYSBXIPCDJNEBG-INIZCTEOSA-N

> <FORMULA>
C18H20N2O4

> <MOLECULAR_WEIGHT>
328.3624

> <EXACT_MASS>
328.142307138

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004843605631239867

> <JCHEM_AVERAGE_POLARIZABILITY>
34.75718291564102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-amino-4-{[4-(benzyloxy)phenyl]carbamoyl}butanoic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-0.1933091732516796

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.764291483650599

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8571327563491624

> <JCHEM_PKA_STRONGEST_BASIC>
9.312077602422846

> <JCHEM_POLAR_SURFACE_AREA>
101.64999999999999

> <JCHEM_REFRACTIVITY>
90.6408

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$