5289258
  -OEChem-10051720183D

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   -5.8307   -0.7503   -1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243   -2.4355    0.4969 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685   -1.0962    0.4500 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138   -1.2046    0.9254 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4594    0.1668    1.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967   -2.9667    0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905   -1.5527   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7332   -3.3387   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5690    0.9365   -0.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -2.1559    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.2919   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3356   -1.4201   -1.9191 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0515   -1.2203   -0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6547   -0.9316    1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802   -0.8613    0.5520 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3997    3.3990    0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5840    2.4383   -0.1633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0370    0.3591   -0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9830    4.6523    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1673    3.6917    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3667    4.7986    0.3047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0820    0.2068   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2432   -1.6683    1.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4602    0.0545    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    0.7715    1.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8295   -3.7115   -0.4426 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4155   -3.0446    1.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697   -0.8145    0.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4921   -3.3929   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451   -4.3345    0.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4206    1.0664   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.3670   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940   -2.0840    1.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -1.1630   -0.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593   -2.1986   -2.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2688   -1.4806   -2.1544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850   -0.4480   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7307   -1.9102   -0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2451   -1.2905    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2961   -0.2016   -0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0856   -1.7984   -0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6794    3.2969    0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2184    1.5839   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816    0.5314   -0.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8210    5.7744    0.4495 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03573

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16+/m1/s1

> <INCHI_KEY>
KVZMXOVSHIMGNA-CVEARBPZSA-N

> <FORMULA>
C19H28N2O5

> <MOLECULAR_WEIGHT>
364.436

> <EXACT_MASS>
364.199822016

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990074847108115

> <JCHEM_AVERAGE_POLARIZABILITY>
39.79475680981358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-hydroxy-3-{[(1R)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
1.4783861703333327

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.42699927841929

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9988634428206193

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3819224242913517

> <JCHEM_POLAR_SURFACE_AREA>
115.72999999999999

> <JCHEM_REFRACTIVITY>
96.53369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$