6957673
  -OEChem-10051719173D

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    2.0109   -0.7934    0.4858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -0.7024    1.1246 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -0.6204    1.3207 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9164    0.7164    2.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9279    1.9162    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.6862    0.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2737    2.4977    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    2.4156    0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1616   -1.4253    0.9334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8790   -0.7590    0.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2631    3.6069   -0.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    3.5248   -0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.4999   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    4.1205   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9418   -0.7665    1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0829   -0.8046   -0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1905   -2.5324    0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.5346   -1.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2448   -0.8215    1.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3859   -0.8594   -1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4669   -0.8678   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2423   -2.6026   -0.8444 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4299   -0.6050   -1.9336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3620   -1.6390   -1.8457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8254   -0.9240   -0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7934   -1.4481    2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00522

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(NC(=O)[C@H](CC2=CC=C(O)C=C2)NC(=O)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/t20-/m0/s1

> <INCHI_KEY>
SPPTWHFVYKCNNK-FQEVSTJZSA-N

> <FORMULA>
C23H20N2O5

> <MOLECULAR_WEIGHT>
404.4153

> <EXACT_MASS>
404.13722176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0016894972916037

> <JCHEM_AVERAGE_POLARIZABILITY>
42.120778712062936

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S)-3-(4-hydroxyphenyl)-2-(phenylformamido)propanamido]benzoic acid

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
3.5389555783333333

> <ALOGPS_LOGS>
-4.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.503912519104427

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.157471380782726

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3006283420418345

> <JCHEM_POLAR_SURFACE_AREA>
115.73000000000002

> <JCHEM_REFRACTIVITY>
112.745

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$