6324636
  -OEChem-10111523272D

 36 38  0     1  0  0  0  0  0999 V2000
   10.4088    0.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   -0.7665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    2.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.6792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0397    0.0543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.1239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8120    1.2390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7625    0.9284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5563    1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    1.0328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8550    0.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    0.1841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6272    2.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4274    1.9971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4239    0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1315    2.1381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2286    2.4332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.4462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6290   -0.1383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782   -0.3598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8229   -0.0712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -0.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    2.9287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.7387    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 32  1  0  0  0  0
  2 17  2  0  0  0  0
  3 18  1  0  0  0  0
  3 34  1  0  0  0  0
  4 18  2  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
 15  7  1  1  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
  9 35  1  0  0  0  0
 10 20  2  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  6  0  0  0
 13 14  1  0  0  0  0
 13 17  1  6  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 19 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6324636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAGAAAAWAAAAAsAAAAAAAAAFgBgAAAHgAQCAAADYjBlgQFuBfMEgCoAQfxfACAgC0XEKABUAGoVECCSBpAyCAUQIgOFSLAAGG8fxMegAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(2,6-dioxo-3H-purin-9-yl)ethyl]cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(2,6-dioxo-3H-purin-9-yl)ethyl]-1-cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(2,6-dioxo-3H-purin-9-yl)ethyl]cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,2S)-2-[(2S)-2-azanyl-3-[2,6-bis(oxidanylidene)-3H-purin-9-yl]-1-oxidanyl-1-oxidanylidene-propan-2-yl]cyclopropane-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,2S)-2-[(1S)-1-amino-1-carboxy-2-(2,6-diketo-3H-purin-9-yl)ethyl]cyclopropanecarboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N5O6/c13-12(10(21)22,5-1-4(5)9(19)20)2-17-3-14-6-7(17)15-11(23)16-8(6)18/h3-5H,1-2,13H2,(H,19,20)(H,21,22)(H2,15,16,18,23)/t4-,5-,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GTVQXKHWYDSDNM-JRHNIRLTSA-N

> <PUBCHEM_XLOGP3_AA>
-4.7

> <PUBCHEM_EXACT_MASS>
323.086583

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N5O6

> <PUBCHEM_MOLECULAR_WEIGHT>
323.26152

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(C1C(CN2C=NC3=C2NC(=O)NC3=O)(C(=O)O)N)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@@H]([C@H]1[C@](CN2C=NC3=C2NC(=O)NC3=O)(C(=O)O)N)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
177

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.086583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  20  8
10  21  8
11  22  8
11  23  8
12  24  6
13  17  6
19  21  8
21  22  8
15  7  5
8  19  8
8  20  8
9  19  8
9  23  8

$$$$