66868
  -OEChem-04252402452D

 38 42  0     0  0  0  0  0  0999 V2000
    5.0387   -1.3862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5404   -0.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352   -0.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.3527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406   -1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1415   -0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367   -2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080    0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8418   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5393   -2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773   -0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0773    0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8083    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8406    2.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    0.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2032    1.9873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5058    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046    2.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716   -2.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -0.7663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9208   -0.0383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9068   -3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5724   -0.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1731   -3.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5707    0.8928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -2.1600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2448    2.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971    2.1578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066   -0.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.4620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5066    0.8592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    3.4543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 16  2  0  0  0  0
  3 18  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 34  1  0  0  0  0
 21 23  2  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
403

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWLFiwAAAAAAAAAAAAAB/gAAHAAQAAAACAiBFgAwwLLJkACgASRiRACCgCAhAiAImSAwZJgIIOLA0dGEJAhgkADIyAcQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
21,22-dihydroporphyrin

> <PUBCHEM_IUPAC_CAS_NAME>
21,22-dihydroporphyrin

> <PUBCHEM_IUPAC_NAME_MARKUP>
21,22-dihydroporphyrin

> <PUBCHEM_IUPAC_NAME>
21,22-dihydroporphyrin

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
21,22-dihydroporphyrin

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
21,22-dihydroporphine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H14N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12,21-22H

> <PUBCHEM_IUPAC_INCHIKEY>
JZRYQZJSTWVBBD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
310.121846464

> <PUBCHEM_MOLECULAR_FORMULA>
C20H14N4

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=CC3=CC=C(N3)C=C4C=CC(=N4)C=C5C=CC(=N5)C=C1N2

> <PUBCHEM_CACTVS_TPSA>
57.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.121846464

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  7  8
10  12  8
11  13  8
14  16  8
15  17  8
18  20  8
19  20  8
2  6  8
2  8  8
3  16  8
3  18  8
4  17  8
4  19  8
5  10  8
5  9  8
6  11  8
6  9  8
7  12  8
7  14  8
8  13  8
8  15  8

$$$$