53299590
  -OEChem-04232417022D

 45 47  0     0  0  0  0  0  0999 V2000
    7.2641   -2.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -3.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3422    0.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    1.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6535    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9181    2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5196    2.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762   -0.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747   -0.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4592    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651    4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350   -3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  2  0  0  0  0
  4 17  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  2  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  2  0  0  0  0
 15 36  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53299590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
394

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAQAAAADAjBngQx8PLIEACoAydydACCgCklAiAImKE4ZNiIIPrA1ZGEIYhglgLIyecYicCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-N-(4-phenylbutyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-N-(4-phenylbutyl)-3-quinolinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-<I>N</I>-(4-phenylbutyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-amino-N-(4-phenylbutyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-N-(4-phenylbutyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-N-(4-phenylbutyl)quinoline-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O/c21-19-17(14-16-11-4-5-12-18(16)23-19)20(24)22-13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,14H,6-7,10,13H2,(H2,21,23)(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
CCMWUCOQMQVHLL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
319.168462302

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
319.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CCCCNC(=O)C2=CC3=CC=CC=C3N=C2N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CCCCNC(=O)C2=CC3=CC=CC=C3N=C2N

> <PUBCHEM_CACTVS_TPSA>
68

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
319.168462302

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  15  8
10  17  8
12  18  8
13  19  8
14  15  8
14  16  8
14  20  8
16  21  8
18  22  8
19  22  8
20  23  8
21  24  8
23  24  8
3  16  8
3  17  8
9  12  8
9  13  8

$$$$