
  Mrv0541 08131209312D          

 64 68  0  0  0  0            999 V2000
    4.1554    5.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    1.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5786    1.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6585    1.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4915    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9515    3.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7823    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3162    2.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3121    5.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5671    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543    2.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650    1.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7312    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9260    3.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7473    0.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9421    3.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8536    5.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832    1.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0513    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8135    1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1050    2.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903    1.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    5.0104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6220    2.7444    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2517    1.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0168    0.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3387    2.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9885    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216    2.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3346    1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6565    4.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4783   -0.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    2.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9338    6.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    4.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8257    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5713    2.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839    6.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0030    1.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    5.0642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5683    1.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8113    2.3415    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    5.3192   -0.1466    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2909    3.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    2.2501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2223    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4151   -1.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1926    1.5807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0908    3.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7765    7.3481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063    6.3372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    5.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1086    4.6780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4996    3.4022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4162    2.1698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086    3.4262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5027    2.8208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5415    7.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    7.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8380    0.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1277    1.2701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5655    4.7424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    3.5443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 19  3  1  0  0  0  0
 20  4  1  0  0  0  0
 21 11  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  1  0  0  0  0
 22 20  2  0  0  0  0
 23  5  1  6  0  0  0
 24  6  1  6  0  0  0
 25 13  1  0  0  0  0
 25 19  2  0  0  0  0
 26 13  1  0  0  0  0
 26 20  1  0  0  0  0
 14 27  1  4  0  0  0
 27 21  2  0  0  0  0
 28 15  2  0  0  0  0
 28 22  1  0  0  0  0
 29 14  2  0  0  0  0
 29 23  1  0  0  0  0
 30 16  2  0  0  0  0
 30 24  1  0  0  0  0
 15 31  1  4  0  0  0
 16 32  1  4  0  0  0
 33  7  1  0  0  0  0
 34  8  1  0  0  0  0
 35  9  1  0  0  0  0
 36 10  1  0  0  0  0
 37 11  1  0  0  0  0
 38 12  1  0  0  0  0
 39 17  1  0  0  0  0
 40 18  1  0  0  0  0
 41  1  1  6  0  0  0
 41 17  1  1  0  0  0
 41 23  1  0  0  0  0
 41 32  1  0  0  0  0
 42  2  1  6  0  0  0
 42 18  1  1  0  0  0
 42 24  1  0  0  0  0
 42 31  1  0  0  0  0
 43 25  1  0  0  0  0
 43 27  1  0  0  0  0
 44 26  2  0  0  0  0
 44 28  1  0  0  0  0
 45 29  1  0  0  0  0
 45 32  2  0  0  0  0
 46 30  1  0  0  0  0
 46 31  2  0  0  0  0
 47 33  2  0  0  0  0
 48 33  1  0  0  0  0
 49 34  2  0  0  0  0
 50 34  1  0  0  0  0
 51 35  2  0  0  0  0
 52 35  1  0  0  0  0
 53 36  2  0  0  0  0
 54 36  1  0  0  0  0
 55 37  2  0  0  0  0
 56 37  1  0  0  0  0
 57 38  2  0  0  0  0
 58 38  1  0  0  0  0
 59 39  2  0  0  0  0
 60 39  1  0  0  0  0
 61 40  2  0  0  0  0
 62 40  1  0  0  0  0
 23 63  1  1  0  0  0
 24 64  1  1  0  0  0
M  CHG  2  43  -1  44   1
M  END
> <DATABASE_ID>
M2MDB001029

> <DATABASE_NAME>
M2MDB

> <SMILES>
[H][C@@]1(CCC(O)=O)C2=CC3=C(CC(O)=O)C(CCC(O)=O)=C(CC4=[NH+]C(=CC5=NC(=CC(=N2)[C@@]1(C)CC(O)=O)[C@@]([H])(CCC(O)=O)[C@]5(C)CC(O)=O)C(CC(O)=O)=C4CCC(O)=O)[N-]3

> <INCHI_IDENTIFIER>
InChI=1S/C42H46N4O16/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29/h14-16,23-24H,3-13,17-18H2,1-2H3,(H9,43,44,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62)/t23-,24-,41+,42+/m1/s1

> <INCHI_KEY>
KVFNZYKFDBWLHT-ZTKUHGNGSA-N

> <FORMULA>
C42H46N4O16

> <MOLECULAR_WEIGHT>
862.8318

> <EXACT_MASS>
862.290881444

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
86.93361013972901

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,11(23),12,14,16(22),18-nonaen-22-ium-21-ide

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
1.5728881943333328

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
3.5179666999423995

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1461794168914894

> <JCHEM_POLAR_SURFACE_AREA>
349.98

> <JCHEM_REFRACTIVITY>
227.82560000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,6(24),7,11(23),12,14,16(22),18-nonaen-22-ium-21-ide

> <JCHEM_VEBER_RULE>
0

$$$$
