22333446
  -OEChem-05142404292D

 43 44  0     0  0  0  0  0  0999 V2000
    5.6783   -0.7817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3211    2.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    1.9845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619   -1.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2619    0.0231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619   -0.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619   -2.5750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9889    1.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619   -1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    1.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675   -1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646   -1.4519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0369    1.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    1.9260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9631    1.0791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5719    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6793   -1.9210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3695   -2.3196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8445   -1.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1542   -1.0984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   -0.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793   -2.7871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695   -3.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    3.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -3.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719   -2.0381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 18  1  0  0  0  0
  3 41  1  0  0  0  0
  4 18  2  0  0  0  0
  5 19  2  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8 22  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22333446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
432

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAASAAAAAkAAAAAAAAAEgBgAAAHgQQCAAADETh2AYDiYLABgiMAgDQWACDAIBlCBkAiJEITMiIJjrg9JmGUYhu1gNo+WeYfB5OgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-aminopropylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(3-aminopropylamino)-oxomethyl]amino]-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-aminopropylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(3-aminopropylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-azanylpropylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-aminopropylcarbamoylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H21N3O4S/c1-14(2)6-8-9(7-21-14)22-11(10(8)12(18)19)17-13(20)16-5-3-4-15/h3-7,15H2,1-2H3,(H,18,19)(H2,16,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
AMIWUFFIFHNMAL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.5

> <PUBCHEM_EXACT_MASS>
327.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C14H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
327.40

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)NCCCN)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC2=C(CO1)SC(=C2C(=O)O)NC(=O)NCCCN)C

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.12527733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  12  8
1  17  8
11  12  8
11  16  8
16  17  8

$$$$