Mrv1652306031606032D          

 42 43  0  0  0  0            999 V2000
    5.0182    2.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -5.8596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -1.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081   -2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680    0.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182   -4.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -0.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -3.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8284   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -2.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    1.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381   -5.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4782   -3.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0182    0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6680   -3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -4.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9381    1.4682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482   -4.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2883   -1.1823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3980   -2.2736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   -2.2736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9086   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -1.1823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7777   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984    1.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.6123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477    0.3768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9642   -0.7869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2115    0.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7221   -2.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6385   -3.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4748   -3.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1279   -0.8704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5583   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.2468    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.0984   -3.2091    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 15 11  1  0  0  0  0
 16  6  1  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 17 15  2  0  0  0  0
 18  8  1  0  0  0  0
 18 16  2  0  0  0  0
 19  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 13  2  0  0  0  0
 21 17  1  0  0  0  0
 22 14  2  0  0  0  0
 22 18  1  0  0  0  0
 23  5  2  0  0  0  0
 23 13  1  0  0  0  0
 24  6  2  0  0  0  0
 24 14  1  0  0  0  0
 25  3  1  0  0  0  0
 25  7  1  0  0  0  0
 25  9  1  0  0  0  0
 26  4  1  0  0  0  0
 26  8  1  0  0  0  0
 26 10  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 21  1  0  0  0  0
 32 22  1  0  0  0  0
 39 11  1  0  0  0  0
 40 12  1  0  0  0  0
 41 33  1  0  0  0  0
 41 34  1  0  0  0  0
 41 35  2  0  0  0  0
 41 39  1  0  0  0  0
 42 36  1  0  0  0  0
 42 37  1  0  0  0  0
 42 38  2  0  0  0  0
 42 40  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM042662

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(O)C(CN(CCN(CC(O)=O)CC2=C(COP(O)(O)=O)C=NC(C)=C2O)CC(O)=O)=C(COP(O)(O)=O)C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C22H32N4O14P2/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38)

> <INCHI_KEY>
SQKUFYLUXROIFM-UHFFFAOYSA-N

> <FORMULA>
C22H32N4O14P2

> <MOLECULAR_WEIGHT>
638.46

> <EXACT_MASS>
638.139025722

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
56.64479582985732

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({2-[(carboxymethyl)({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino)acetic acid

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-1.9478399173333325

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.024945123967866

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.441270538958376

> <JCHEM_PKA_STRONGEST_BASIC>
-6.387918922503165

> <JCHEM_POLAR_SURFACE_AREA>
280.84

> <JCHEM_REFRACTIVITY>
143.61019999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({2-[(carboxymethyl)({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino)acetic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-({2-[(carboxymethyl)({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]ethyl}({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino)acetic acid

> <CAS>
118248-91-2

$$$$