RA2
  Mrv0541 02231216582D          

 25 26  0  0  0  0            999 V2000
   -0.6789   -1.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3434   -0.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4771   -0.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9620   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1114   -2.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8283    0.3977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127    0.5702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    0.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    1.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7892    1.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1181   -0.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9386    0.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    0.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408    1.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5733    1.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113    1.4373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7481   -0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0759    0.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7758   -3.0257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319   -2.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03475

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC(CC)NC1=CC(=CC=C1N1C(=O)CCC1(CO)CO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N2O5/c1-3-13(4-2)19-14-9-12(17(24)25)5-6-15(14)20-16(23)7-8-18(20,10-21)11-22/h5-6,9,13,19,21-22H,3-4,7-8,10-11H2,1-2H3,(H,24,25)

> <INCHI_KEY>
BNIJJJRESBVRNB-UHFFFAOYSA-N

> <FORMULA>
C18H26N2O5

> <MOLECULAR_WEIGHT>
350.4094

> <EXACT_MASS>
350.184171952

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9928342151623664

> <JCHEM_AVERAGE_POLARIZABILITY>
36.8790432570516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2,2-bis(hydroxymethyl)-5-oxopyrrolidin-1-yl]-3-[(pentan-3-yl)amino]benzoic acid

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
0.5163178533642334

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.367751729415675

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.937559612292785

> <JCHEM_PKA_STRONGEST_BASIC>
3.752980982598625

> <JCHEM_POLAR_SURFACE_AREA>
110.10000000000002

> <JCHEM_REFRACTIVITY>
94.74199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03475

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02752

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[4-Carboxy-2-(3-Pentylamino)Phenyl]-5,5'-Di(Hydroxymethyl)Pyrrolidin-2-One

$$$$