60193973
  -OEChem-04262409052D

 57 62  0     1  0  0  0  0  0999 V2000
    9.0422   -2.5092    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9946    2.9983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    3.4983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4110   -0.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -1.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286    1.4983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4503    1.8031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2331   -3.9104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626   -0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5555   -0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2626   -2.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2626    2.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1286   -2.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8353    0.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0140   -0.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7113   -3.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2113   -4.1183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -0.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1171   -1.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -1.1472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4081   -0.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406   -0.0843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7392    0.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7995    2.3083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0211    2.0972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8857    0.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8356    0.2338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4433    1.2863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9683    2.1089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -2.3082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0505   -2.9985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2577    2.3924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8732    2.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4746    3.5809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4128   -1.2560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4771    1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3966    4.1183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3279   -3.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4634   -4.6847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.6121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652   -1.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  7 22  1  0  0  0  0
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  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60193973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
700

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAGABYAWLAAAA8QAAAAAAAAFgB/AAAHgQQCAAADyzl3ga+x/PJlgisAzV3VACC+KBxKjhI2S0+bJgOdvLE8ZuUcChm1hn46AeQ0PMPoAAAAgACAABAAAAEAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(2-thiazolylmethyl)-2-spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]yl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclopropyl-[(1<I>S</I>)-1-(hydroxymethyl)-7-methoxy-1&apos;-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1<I>H</I>-pyrido[3,4-b]indole-4,3&apos;-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_NAME>
cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclopropyl-[(1S)-1-(hydroxymethyl)-7-methoxy-1'-(1,3-thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-pyrido[3,4-b]indole-4,3'-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopropyl-[(1S)-7-methoxy-1-methylol-1'-(thiazol-2-ylmethyl)spiro[3,9-dihydro-1H-beta-carboline-4,3'-azetidine]-2-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O3S/c1-30-15-4-5-16-17(8-15)25-21-18(10-28)27(22(29)14-2-3-14)13-23(20(16)21)11-26(12-23)9-19-24-6-7-31-19/h4-8,14,18,25,28H,2-3,9-13H2,1H3/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IOCDAFHTXXHHPV-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
438.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
438.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)C(N(CC34CN(C4)CC5=NC=CS5)C(=O)C6CC6)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC2=C(C=C1)C3=C(N2)[C@H](N(CC34CN(C4)CC5=NC=CS5)C(=O)C6CC6)CO

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
438.17256188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  25  8
1  29  8
13  15  8
13  18  8
14  23  5
18  22  8
18  24  8
22  26  8
24  27  8
26  28  8
27  28  8
29  30  8
7  15  8
7  22  8
8  25  8
8  30  8

$$$$