Mrv0541 07091309132D          

 38 41  0  0  0  0            999 V2000
   10.2380   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1110   -0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5399    0.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9880    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0073    2.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4488    4.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505   -1.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    1.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    4.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -0.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2334    3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    1.5769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1130    0.8625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4050    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    0.1480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5610    3.7595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2255    3.0059    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4630    2.2914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880    0.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8255    0.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755   -1.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4130    0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3505    0.1480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7005    0.1480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3680    3.9311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8755    3.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    1.5769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 14 13  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 15  1  0  0  0  0
 21 11  2  0  0  0  0
 21 17  1  0  0  0  0
 22 15  1  0  0  0  0
 22 16  1  0  0  0  0
 23 16  1  0  0  0  0
 23 19  1  0  0  0  0
 24 12  2  0  0  0  0
 24 21  1  0  0  0  0
 25 18  1  0  0  0  0
 26 17  1  0  0  0  0
 27 24  1  0  0  0  0
 27 26  1  0  0  0  0
 22 28  1  1  0  0  0
 25 29  1  1  0  0  0
 30  1  1  0  0  0  0
 30  2  1  0  0  0  0
 30  3  1  0  0  0  0
 31 13  1  0  0  0  0
 31 18  1  0  0  0  0
 27 32  1  6  0  0  0
 32 28  2  0  0  0  0
 33 29  2  0  0  0  0
 33 30  1  4  0  0  0
 34 14  1  0  0  0  0
 34 19  1  0  0  0  0
 34 25  1  0  0  0  0
 23 35  1  1  0  0  0
 26 36  1  6  0  0  0
 28 37  1  4  0  0  0
 38 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00373

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)N=C(O)[C@H]1CNCCN1C[C@@H](O)C[C@@H](CC1=CC=CC=C1)C(O)=N[C@H]1[C@@H](O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N4O4/c1-30(2,3)33-29(38)25-18-31-13-14-34(25)19-23(35)16-22(15-20-9-5-4-6-10-20)28(37)32-27-24-12-8-7-11-21(24)17-26(27)36/h4-12,22-23,25-27,31,35-36H,13-19H2,1-3H3,(H,32,37)(H,33,38)/t22-,23+,25-,26+,27-/m1/s1

> <INCHI_KEY>
MKMGKCALCCOODL-GVPWJHIJSA-N

> <FORMULA>
C30H42N4O4

> <MOLECULAR_WEIGHT>
522.6789

> <EXACT_MASS>
522.320605852

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0234429042179878

> <JCHEM_AVERAGE_POLARIZABILITY>
58.02323669521553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-C-hydroxycarbonimidoyl}butyl]-N-tert-butylpiperazine-2-carboximidic acid

> <ALOGPS_LOGP>
2.08

> <JCHEM_LOGP>
0.5753106344689098

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
5.736787368019609

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.908458650609

> <JCHEM_PKA_STRONGEST_BASIC>
9.184125759805273

> <JCHEM_POLAR_SURFACE_AREA>
120.91000000000001

> <JCHEM_REFRACTIVITY>
149.18710000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00373

> <NAME>
Metabolite M6

$$$$