Mrv0541 10101211182D          

 42 46  0  0  0  0            999 V2000
    9.6621    2.8480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7839    6.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6785    1.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3739    5.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5215    1.4522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9029    3.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8545    3.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5299    5.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9370    1.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    1.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0306    1.7428    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
    3.9421    3.8851    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
    8.0513    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7853    5.0104    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
    2.6220    2.7444    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
    4.9620    5.0642    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
    2.5683    1.9212    0.0000 C   0  0  0  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
    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
    7.3387    2.9759    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
    4.6848    0.3807    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
    4.1512    3.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    1.3339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8113    2.3415    0.0000 N   0  0  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
    5.3192   -0.1466    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
    3.3304    3.6202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7076    3.7337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4390    1.7748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    0.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  2  2  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 17  3  1  0  0  0  0
 18  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  6  1  0  0  0  0
 21  7  1  0  0  0  0
 21 17  2  0  0  0  0
 22  8  1  0  0  0  0
 22 18  1  0  0  0  0
 23  9  1  0  0  0  0
 23 19  2  0  0  0  0
 24 10  1  0  0  0  0
 24 20  2  0  0  0  0
 25 13  2  0  0  0  0
 25 17  1  0  0  0  0
 13 26  1  4  0  0  0
 26 19  1  0  0  0  0
 14 27  1  4  0  0  0
 27 18  2  0  0  0  0
 28 15  2  0  0  0  0
 28 20  1  0  0  0  0
 29 14  2  0  0  0  0
 29 21  1  0  0  0  0
 15 30  1  4  0  0  0
 30 22  2  0  0  0  0
 31 16  2  0  0  0  0
 31 23  1  0  0  0  0
 16 32  1  4  0  0  0
 32 24  1  0  0  0  0
 33 11  1  0  0  0  0
 34 12  1  0  0  0  0
 35 25  1  0  0  0  0
 35 29  1  0  0  0  0
 36 27  1  0  0  0  0
 36 30  1  0  0  0  0
 37 26  2  0  0  0  0
 37 31  1  0  0  0  0
 38 28  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  2  0  0  0  0
 40 33  1  0  0  0  0
 41 34  2  0  0  0  0
 42 34  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB031137

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=C(CCC(O)=O)C2=NC1=CC1=C(C=C)C(C)=C(N1)C=C1NC(=CC3=NC(=C2)C(CCC(O)=O)=C3C)C(C)=C1C=C

> <INCHI_IDENTIFIER>
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-

> <INCHI_KEY>
ZCFFYALKHPIRKJ-UJJXFSCMSA-N

> <FORMULA>
C34H34N4O4

> <MOLECULAR_WEIGHT>
562.6582

> <EXACT_MASS>
562.258005596

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
66.13629163813556

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
6.84957914632004

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.9886961861201886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.524440183182594

> <JCHEM_PKA_STRONGEST_BASIC>
4.943523995554633

> <JCHEM_POLAR_SURFACE_AREA>
131.96

> <JCHEM_REFRACTIVITY>
163.8112

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1³,⁶.1⁸,¹¹.1¹³,¹⁶]tetracosa-1,3(24),4,6,8,10,12,14,16,18(21),19-undecaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB031137

> <GENERIC_NAME>
protoporphyrin IX

$$$$