98449
  -OEChem-02210610202D

 22 22  0     1  0  0  0  0  0999 V2000
    3.4030   -3.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -2.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7101    0.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0790    2.4515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5485    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5369    1.0485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.5485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690    1.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0485    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
98449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQIwYsAAAAAAAAAAAAAAAAAAAAAAADAAAAAAAAABAAAAHAAAACAIEAjJAAwAADAEGBAAQIBCIEKAAIKAAAAAIAAAgIgIIAiIBBGRgCJgACCAiAgAgICAEAcAAAAOAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(amino-phenyl-methyl)phosphonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(amino-phenyl-methyl)phosphonic acid

> <PUBCHEM_IUPAC_NAME>
(amino-phenyl-methyl)phosphonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(amino-phenyl-methyl)phosphonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(amino-phenyl-methyl)phosphonic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H10NO3P/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7H,8H2,(H2,9,10,11)/f/h9-10H

> <PUBCHEM_CACTVS_XLOGP>
-0.113

> <PUBCHEM_OPENEYE_MF>
C7H10NO3P

> <PUBCHEM_OPENEYE_MW>
187.133

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(N)P(=O)(O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(N)P(=O)(O)O

> <PUBCHEM_CACTVS_TPSA>
83.55

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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_SUBSTANCE_ID>
675736

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
018108220

> <PUBCHEM_SUBSTANCE_SYNONYM>
(Aminophenylmethyl)phosphonic acid
(alpha-Aminobenzyl)phosphonic acid
18108-22-0
4-07-00-00555 (Beilstein Handbook Reference)
BRN 2049498
NSC 133874
Phosphonic acid, (alpha-aminobenzyl)- (6CI,8CI)
Phosphonic acid, (aminophenylmethyl)-

> <PUBCHEM_GENERIC_REGISTRY_NAME>
18108-22-0

> <PUBCHEM_XREF_EXT_ID>
018108220

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=018108220

> <PUBCHEM_CID_ASSOCIATIONS>
98449  1

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  13  8
12  14  8
13  15  8
14  16  8
15  16  8
17  18  3

$$$$