5362119
  -OEChem-10051719213D

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    3.2835   -4.3943    1.6874 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7351    2.5733   -1.6506 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299   -1.6271   -0.3177 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0425    0.9262    0.4172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9606    6.2530    1.1692 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -3.0612   -0.1209 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1847   -3.5665   -1.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085   -1.1798   -1.5314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -2.3632   -1.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    0.5689    0.0305 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5969   -0.8576    0.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.5070    0.6859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9208    0.4118   -0.5451 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5479   -3.2429    1.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3073    0.3497    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2146    3.9341    0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4178   -0.2003   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.3644   -1.7277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9995    5.3892    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7644   -0.3334   -0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1070   -1.5200    0.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6665    0.7301   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3517   -1.6431    1.1355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9111    0.6069    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2537   -0.5798    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -3.5132    0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -4.4516   -1.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9456   -2.3133   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4420    1.1875    0.4388 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6518   -0.5953   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    3.2953    0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    3.0320   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2518   -0.2777    1.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2367    3.6258    0.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.8489    1.9972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5322    0.4416   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1160   -1.1811   -1.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9849    5.7083    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00722

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCCC[C@H](N[C@@H](CCC1=CC=CC=C1)C(O)=O)C(=O)N1CCC[C@H]1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)/t16-,17-,18-/m0/s1

> <INCHI_KEY>
RLAWWYSOJDYHDC-BZSNNMDCSA-N

> <FORMULA>
C21H31N3O5

> <MOLECULAR_WEIGHT>
405.4879

> <EXACT_MASS>
405.226371117

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.004194390495808609

> <JCHEM_AVERAGE_POLARIZABILITY>
43.63788919658357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-[(2S)-6-amino-2-{[(1S)-1-carboxy-3-phenylpropyl]amino}hexanoyl]pyrrolidine-2-carboxylic acid

> <ALOGPS_LOGP>
-1.23

> <JCHEM_LOGP>
-3.102603245726448

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.850622320338458

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1725657699887164

> <JCHEM_PKA_STRONGEST_BASIC>
10.208230835264743

> <JCHEM_POLAR_SURFACE_AREA>
132.95999999999998

> <JCHEM_REFRACTIVITY>
107.3691

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.16e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$