60190103
  -OEChem-05042414172D

 55 58  0     1  0  0  0  0  0999 V2000
    6.3966    3.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -3.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.4947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    1.6900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3966   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503   -0.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -1.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060   -0.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -0.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.2977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -2.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -1.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    2.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.1046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.7491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8186   -4.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6655   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4386   -3.2731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -1.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.9204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.6100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 49  1  0  0  0  0
  2 20  2  0  0  0  0
  3 22  2  0  0  0  0
  4 26  1  0  0  0  0
  4 28  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  7 40  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 17  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 14 19  1  1  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 27  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60190103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAQCAAADizhngYyxvPJlgCoAyVyVACCiCAhIiAImSA+bJgOduLEsZuUcChm1hnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxy-1'-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]yl]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1<I>S</I>)-2-acetyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1&apos;-yl]ethanone

> <PUBCHEM_IUPAC_NAME>
1-[(1S)-2-acetyl-1-(hydroxymethyl)-7-methoxyspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1S)-2-ethanoyl-1-(hydroxymethyl)-7-methoxy-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-yl]ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(1S)-2-acetyl-7-methoxy-1-methylol-spiro[3,9-dihydro-1H-beta-carboline-4,4'-piperidine]-1'-yl]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H27N3O4/c1-13(26)23-8-6-21(7-9-23)12-24(14(2)27)18(11-25)20-19(21)16-5-4-15(28-3)10-17(16)22-20/h4-5,10,18,22,25H,6-9,11-12H2,1-3H3/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KSUCOPAQSITWKT-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
385.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C21H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
385.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCC2(CC1)CN(C(C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3)C=C(C=C4)OC)CO)C(=O)C

> <PUBCHEM_CACTVS_TPSA>
85.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
385.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  13  8
10  17  8
14  19  5
17  18  8
17  21  8
18  23  8
21  24  8
23  26  8
24  26  8
7  13  8
7  18  8

$$$$