5460481
  -OEChem-10051720363D

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    2.9880   -1.2356    0.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    0.2109    0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2307   -2.1891    0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8071    1.3229   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8345    0.8154   -0.4273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2347   -1.4768   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1915    0.4091   -0.9294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680   -0.9346    1.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7530    2.0864    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -3.6477    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3468    1.1283   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9543   -1.7651   -2.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1292   -2.2521    0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2358    3.4039    0.2761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7101    0.7584   -0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3090    1.1863   -1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470    1.9623   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2384    2.2936    1.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2492   -3.8688    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04517

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(CC(O)=O)C(CCC(O)=O)=C(CC2=C(CC(O)=O)C(CCC(O)=O)=CN2)N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O8/c1-10-13(6-19(27)28)12(3-5-18(25)26)16(22-10)8-15-14(7-20(29)30)11(9-21-15)2-4-17(23)24/h9,21-22H,2-8H2,1H3,(H,23,24)(H,25,26)(H,27,28)(H,29,30)

> <INCHI_KEY>
LCAXMKQKEYTFDM-UHFFFAOYSA-N

> <FORMULA>
C20H24N2O8

> <MOLECULAR_WEIGHT>
420.4132

> <EXACT_MASS>
420.153265754

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9884136575389313

> <JCHEM_AVERAGE_POLARIZABILITY>
42.103972073642

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-{[3-(2-carboxyethyl)-4-(carboxymethyl)-5-methyl-1H-pyrrol-2-yl]methyl}-4-(carboxymethyl)-1H-pyrrol-3-yl)propanoic acid

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
1.3198931999999988

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
4.139173676883499

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.681876861417117

> <JCHEM_POLAR_SURFACE_AREA>
180.77999999999997

> <JCHEM_REFRACTIVITY>
104.91429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$