2480
  -OEChem-04262412282D

 52 52  0     0  0  0  0  0  0999 V2000
    3.7320   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    3.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    3.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    4.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    5.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    5.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    1.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    2.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 15  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 21  2  0  0  0  0
 19 48  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2480

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
281

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQAAAADAjhmAYyyINABACIAiTSSACCAAAkAgAIiAEIbMgIJjKAtZmGMQBm0AGI6YeY2SGeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(dibutylamino)propyl 4-aminobenzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-aminobenzoic acid 3-(dibutylamino)propyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(dibutylamino)propyl 4-aminobenzoate

> <PUBCHEM_IUPAC_NAME>
3-(dibutylamino)propyl 4-aminobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(dibutylamino)propyl 4-azanylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobenzoic acid 3-(dibutylamino)propyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30N2O2/c1-3-5-12-20(13-6-4-2)14-7-15-22-18(21)16-8-10-17(19)11-9-16/h8-11H,3-7,12-15,19H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
HQFWVSGBVLEQGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.5

> <PUBCHEM_EXACT_MASS>
306.230728204

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
306.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.230728204

> <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>
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$