8969
  -OEChem-04252404472D

 52 56  0     1  0  0  0  0  0999 V2000
    9.3042   -2.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5596   -2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2860   -1.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9654    2.1163    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.5124    0.9988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3170    0.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6028    0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2962    1.3731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9393   -0.8837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9875    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3816    0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9988   -1.1175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7248   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3181    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6564    3.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0091    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782    3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2616   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0150    2.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7086    1.5838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334    3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    1.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3191    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820   -3.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0440   -0.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    1.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9878    0.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748   -0.2417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7226    0.7459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -0.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6005    2.0080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0011    2.5353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9946    0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3953    1.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6050   -1.2476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1078   -0.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708   -0.0173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2703    3.1536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6780    3.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9105    3.8501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524    3.6038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5113    0.3788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9101   -2.2010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    3.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.7601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    3.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3942    1.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4260   -2.8888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4618   -3.7649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3379   -3.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  1 45  1  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 28  1  1  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 15  1  0  0  0  0
  9 31  1  6  0  0  0
 10 13  1  0  0  0  0
 10 19  1  6  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8969

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8eIEAAAAAAFix8AAAHgAQCAAADTzhngYyyPPJlgCoAyTyTACCgCAhAiAImSE4ZJgIcPbAkZGUYAhlsADIyAeY2fOegAAAAAACAABAAAYAADQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>S</I>,15<I>R</I>,18<I>S</I>,19<I>R</I>,20<I>S</I>)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1S,15R,18S,19R,20S)-18-oxidanyl-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BLGXFZZNTVWLAY-SCYLSFHTSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
354.19434270

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
354.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O

> <PUBCHEM_CACTVS_TPSA>
65.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
354.19434270

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
13  1  6
10  19  6
15  17  8
17  20  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
5  15  8
5  21  8
6  27  6
7  28  5
9  31  6

$$$$