1268155
  -OEChem-06302402112D

 43 45  0     1  0  0  0  0  0999 V2000
    8.3374    1.5617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -2.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7040   -0.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -1.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.3978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.5220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.5928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7123   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -0.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    0.9343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    0.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -1.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    1.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2921    1.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1031    2.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5264    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3395   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1824   -1.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387   -1.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1122    1.7383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.1420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.3889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    1.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -1.0552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4233    1.3792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8980    2.1163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1608    2.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7090    2.8820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9718    3.3567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971    2.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9205    0.6648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6577    0.1901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1324    0.9273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4995   -2.7508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  1  0  0  0  0
  2 43  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  6  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1268155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
488

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB8AAAHgAQCAAADGzBngQyyPPJlgCoAyTyXACCgCAhAiAImSG4ZJgKYPLAkbGcYAhklgDYyAeY2fOegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S)-2-tert-butoxycarbonyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
(3S)-2-[(2-methylpropan-2-yl)oxy-oxomethyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S)-2-tert-butoxycarbonyl-1,3,4,9-tetrahydro-beta-carboline-3-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H20N2O4/c1-17(2,3)23-16(22)19-9-13-11(8-14(19)15(20)21)10-6-4-5-7-12(10)18-13/h4-7,14,18H,8-9H2,1-3H3,(H,20,21)/t14-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FHEPEWKHTOVVAT-AWEZNQCLSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
316.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C17H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
316.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)OC(=O)N1CC2=C(CC1C(=O)O)C3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)OC(=O)N1CC2=C(C[C@H]1C(=O)O)C3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
82.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
316.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  13  8
12  16  8
13  18  8
16  19  8
18  20  8
19  20  8
6  10  8
6  13  8
7  15  6
9  10  8
9  12  8

$$$$
