Mrv1652303021823532D          

 42 46  0  0  0  0            999 V2000
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   -0.7095    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7305    1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0870   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7305   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0660   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556    0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8556   -0.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -0.8572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6744    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0243   -1.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211   -1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399    2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502    3.0539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629    1.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0764    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4399   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6533   -2.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609   -2.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4713   -3.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4815   -4.0675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347    0.8540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 42  1  0  0  0  0
 16  1  2  0  0  0  0
 12  1  1  0  0  0  0
  2  3  1  0  0  0  0
 42  2  1  0  0  0  0
 24  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4 13  1  0  0  0  0
 18  4  2  0  0  0  0
  5  6  1  0  0  0  0
 13  5  1  0  0  0  0
 27  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
 33  8  2  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 10  1  0  0  0  0
 30 10  2  0  0  0  0
 11 12  1  0  0  0  0
 15 11  1  0  0  0  0
 22 11  2  0  0  0  0
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 18 19  1  0  0  0  0
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 25 26  2  0  0  0  0
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 28 29  2  0  0  0  0
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 32 37  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 40  1  0  0  0  0
 37 36  1  0  0  0  0
 37 38  2  0  0  0  0
 40 39  1  0  0  0  0
 40 41  2  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00156

> <DATABASE_NAME>
YMDB

> <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_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
64.5199264797442

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]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>
3-[20-(2-carboxyethyl)-9,14-diethenyl-5,10,15,19-tetramethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),3,5,8,10,13,15,18-octaen-4-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

> <YMDB_ID>
YMDB00156

> <GENERIC_NAME>
Protoporphyrinogen IX

> <SYNONYMS>
7,12-diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoate; 7,12-diethenyl-3,8,13,17-tetramethyl-5,10,15,20,22,24-hexahydroporphyrin-2,18-dipropanoic acid; 7,12-diethenyl-5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoate; 7,12-diethenyl-5,10,15,20,22,24-hexahydro-3,8,13,17-tetramethyl-21h,23h-porphine-2,18-dipropanoic acid; Protoporphyrinogen; protoporphyrinogen IX; protoporphyrinogen-IX

$$$$