3582
  Mrv0541 10121212592D          

 48 52  0  0  1  0            999 V2000
    3.4200    1.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4437    3.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -0.4512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4157    4.9665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1067   -1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089    3.7246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3127   -4.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9269   -0.2775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4635   -3.9606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0667   -1.4185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3431    0.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5558    1.5866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5835   -0.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8224    0.4568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1428    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8942    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0765    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    1.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9688    2.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    3.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410   -0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    3.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    2.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1235   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -1.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9964   -1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1705   -1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451   -1.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2906    1.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3183   -0.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904    0.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0435    1.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0904    0.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0710   -0.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4854   -2.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7711   -0.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7492   -0.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4208    4.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -2.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7468    1.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1545   -3.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5087   -0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436   -4.0518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674   -0.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3 40  1  0  0  0  0
  4 42  1  0  0  0  0
  5 40  2  0  0  0  0
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  7 47  1  0  0  0  0
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 10 48  2  0  0  0  0
 11 17  1  0  0  0  0
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 46 48  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001368

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C(CCC(O)=O)/C2=C/C3=C(CCC(O)=O)C(C)=C(N3)\C=C3/N=C(/C=C4\N=C(\C=C\1/N\2)C(=O)C4(C)CC(O)=O)C(=O)C3(C)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O10/c1-15-17(5-7-27(39)40)21-10-22-18(6-8-28(41)42)16(2)20(36-22)11-25-33(3,13-29(43)44)32(48)24(38-25)12-26-34(4,14-30(45)46)31(47)23(37-26)9-19(15)35-21/h9-12,35-36H,5-8,13-14H2,1-4H3,(H,39,40)(H,41,42)(H,43,44)(H,45,46)/b19-9-,20-11-,21-10-,22-10-,23-9-,24-12-,25-11-,26-12-

> <INCHI_KEY>
ZAKGXCNMJBQQNZ-CXJCYTKDSA-N

> <FORMULA>
C34H34N4O10

> <MOLECULAR_WEIGHT>
658.6546

> <EXACT_MASS>
658.227493328

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
68.87837631467431

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,10,15,19-tetramethyl-9,14-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6,8(23),11,13(22),16,18-nonaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
4.444237612

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
3.656177882735768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.249021061654203

> <JCHEM_PKA_STRONGEST_BASIC>
1.819718397283031

> <JCHEM_POLAR_SURFACE_AREA>
240.69999999999993

> <JCHEM_REFRACTIVITY>
167.6450000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-10,15-bis(carboxymethyl)-5,10,15,19-tetramethyl-9,14-dioxo-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1(20),2,4,6,8(23),11,13(22),16,18-nonaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
