134347604
  -OEChem-09272320542D

 58 61  0     0  0  0  0  0  0999 V2000
    4.4440   -1.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    0.4647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -1.4013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.3307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760   -1.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081    0.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7741    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    3.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6680    1.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081    3.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -3.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6680    3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100   -3.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741    2.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5741    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0980    1.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6994    0.3571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775   -1.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746   -1.5102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5746    1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7775    1.4397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2541   -1.1179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6526   -0.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2730   -1.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201    0.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5187    1.0724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.8677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    2.1547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2274    0.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9177   -0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1900   -3.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -1.7304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5051    3.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6609    1.3101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9081    4.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000   -4.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4300   -3.1334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6609    4.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -4.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    2.1318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1098    3.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 28  1  0  0  0  0
  2 58  1  0  0  0  0
  3 28  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 40  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 43  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 13 14  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 17 44  1  0  0  0  0
 18 28  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 25  1  0  0  0  0
 19 47  1  0  0  0  0
 20 26  2  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 27  2  0  0  0  0
 22 24  2  0  0  0  0
 22 49  1  0  0  0  0
 23 30  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 29  2  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  1  0  0  0  0
 27 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  2  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134347604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
611

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAADBVAAAHgAQCAAADIjBmAQwyMPAAgCIAiXSWACCAAAhAgAIiIGIZIgKYDLA0bGUIAhglgDYyAcUgMAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[4-anilino-1-(1-naphthylmethyl)piperidine-4-carbonyl]amino]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[[4-anilino-1-(1-naphthalenylmethyl)-4-piperidinyl]-oxomethyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]amino]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[[4-anilino-1-(naphthalen-1-ylmethyl)piperidine-4-carbonyl]amino]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[1-(naphthalen-1-ylmethyl)-4-phenylazanyl-piperidin-4-yl]carbonylamino]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[4-anilino-1-(1-naphthylmethyl)isonipecotoyl]amino]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3O3/c29-23(30)17-26-24(31)25(27-21-10-2-1-3-11-21)13-15-28(16-14-25)18-20-9-6-8-19-7-4-5-12-22(19)20/h1-12,27H,13-18H2,(H,26,31)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JZDHWOWCHGYSGA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
417.20524173

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
417.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCC1(C(=O)NCC(=O)O)NC2=CC=CC=C2)CC3=CC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCC1(C(=O)NCC(=O)O)NC2=CC=CC=C2)CC3=CC=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
81.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.20524173

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
14  16  8
14  17  8
15  19  8
15  20  8
16  21  8
16  23  8
17  22  8
19  25  8
20  26  8
21  24  8
21  27  8
22  24  8
23  30  8
25  29  8
26  29  8
27  31  8
30  31  8

$$$$