60194060
  -OEChem-05142400542D

 61 65  0     1  0  0  0  0  0999 V2000
    8.9946    2.1230    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4946    1.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    2.9890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.0106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.6230    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4503    1.9277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -1.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   -4.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1286   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3966    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8667    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    1.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4060    0.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    0.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -0.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -0.4846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    0.0404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.7307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2891   -2.7781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860   -1.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -1.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392   -1.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -2.7693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -3.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537   -4.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1036   -4.6415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7112   -3.5890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363   -2.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    3.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.5376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707    2.0861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3976    2.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5652   -1.1770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 27  1  0  0  0  0
  2 24  1  0  0  0  0
  2 58  1  0  0  0  0
  5 29  1  0  0  0  0
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  7 20  1  0  0  0  0
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  8 23  1  0  0  0  0
  8 49  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
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 14 22  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60194060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
729

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAGAAAAWAAAAA8WIAAAAAAAFgB8AAAHgQQSAAADyzhngayxvPJlgKgAyRiRHCCiCAhIiAImSA+bJgOduLEsZuUcChm0BnY6AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-1&apos;-(cyclopropylmethyl)-7-methoxy-2-methylsulfonylspiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,4&apos;-piperidine]-1-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1S)-1'-(cyclopropylmethyl)-7-methoxy-2-methylsulfonylspiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1-yl]methanol

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H31N3O4S/c1-29-16-5-6-17-18(11-16)23-21-19(13-26)25(30(2,27)28)14-22(20(17)21)7-9-24(10-8-22)12-15-3-4-15/h5-6,11,15,19,23,26H,3-4,7-10,12-14H2,1-2H3/t19-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VQANZHUJAPFUQZ-LJQANCHMSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
433.20352765

> <PUBCHEM_MOLECULAR_FORMULA>
C22H31N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CCN(CC4)CC5CC5)S(=O)(=O)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CCN(CC4)CC5CC5)S(=O)(=O)C)CO

> <PUBCHEM_CACTVS_TPSA>
94.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.20352765

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
14  21  8
14  22  8
20  24  5
22  23  8
22  25  8
23  26  8
25  28  8
26  29  8
28  29  8
8  21  8
8  23  8

$$$$