10624
  -OEChem-04252422372D

 36 37  0     0  0  0  0  0  0999 V2000
    2.8660    1.2456    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.1116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.0592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.6575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.8638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    2.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.1205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411    0.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8540    0.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4473    0.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7479   -1.2544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.4445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.0644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2505    1.2571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7293    1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9948    2.4704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9378    2.8159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0148    1.9878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 14  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10624

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
347

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOAIAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCCAADAzBngQ+xvPJkRCgQzRnRICCgCAxIiAI2aA+bJgIJuLAkZOEMAhm0BnIyAew0OMOgAAAAgAKAAAAAAAEABQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_CAS_NAME>
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-[2-(dimethylamino)ethyl]-1<I>H</I>-indol-4-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_NAME>
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl] dihydrogen phosphate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N2O4P/c1-14(2)7-6-9-8-13-10-4-3-5-11(12(9)10)18-19(15,16)17/h3-5,8,13H,6-7H2,1-2H3,(H2,15,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
QVDSEJDULKLHCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-1.6

> <PUBCHEM_EXACT_MASS>
284.09259403

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N2O4P

> <PUBCHEM_MOLECULAR_WEIGHT>
284.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
85.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.09259403

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  12  8
10  14  8
12  15  8
14  16  8
15  17  8
16  17  8
6  12  8
6  13  8
8  10  8
8  13  8

$$$$