
  Mrv0541 02231218552D          

 42 46  0  0  0  0            999 V2000
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    1.3774   -1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0651   -1.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6613   -0.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085   -0.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4836   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007   -0.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7240   -0.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2442   -2.4841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7743   -0.1096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    0.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504   -3.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0147   -0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5967   -0.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5007    1.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6960   -3.8066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1111   -3.6182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336   -0.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3676   -2.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9119    2.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6716    1.3294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4841   -3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    1.3397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3877    2.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6750    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2447   -3.6045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8297   -3.8032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    1.3397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9975    2.0524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042    3.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0460    2.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0480    2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7606    2.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    2.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165    2.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5796    3.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9286    3.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  2  0  0  0  0
 27 33  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 36  2  0  0  0  0
 30 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
  5  8  2  0  0  0  0
 15 17  2  0  0  0  0
 28 30  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000254

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=C2CC3=C(C)C(C=C)=C(CC4=C(C)C(C=C)=C(CC5=C(C)C(CCC(O)=O)=C(CC(N2)=C1CCC(O)=O)N5)N4)N3

> <INCHI_IDENTIFIER>
InChI=1S/C34H40N4O4/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/h7-8,35-38H,1-2,9-16H2,3-6H3,(H,39,40)(H,41,42)

> <INCHI_KEY>
UHSGPDMIQQYNAX-UHFFFAOYSA-N

> <FORMULA>
C34H40N4O4

> <MOLECULAR_WEIGHT>
568.7058

> <EXACT_MASS>
568.304955788

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.4997086632601

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
6.200009445999999

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.67011788729448

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0668900795671075

> <JCHEM_POLAR_SURFACE_AREA>
137.76

> <JCHEM_REFRACTIVITY>
169.41620000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protoporphyrinogen

> <JCHEM_VEBER_RULE>
0

$$$$
