68461092
  -OEChem-05102422522D

 56 59  0     1  0  0  0  0  0999 V2000
    5.6653    1.2014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6955   -1.9078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    2.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493   -1.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.5752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6974    0.9898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9933    0.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    0.6726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2987   -0.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3440   -0.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6267   -1.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3550   -0.2096    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9773   -1.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3755   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6700    0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9790    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3610    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    2.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6426    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0350   -1.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9944    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -2.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    1.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9850   -0.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645   -0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6747    1.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8040    1.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2504    1.2465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.0032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6785   -0.9814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472   -0.2024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9642    0.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -0.3569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922   -1.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1512   -1.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7468   -0.3303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833   -1.8920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3939   -0.6206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9892   -0.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700    2.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4910   -0.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6476   -1.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1312   -0.9432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8688   -2.1551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923   -2.9023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   -3.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8731   -2.5237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608    2.3503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1834   -0.7970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5514   -0.4632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8059    0.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    1.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5435    1.8074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4971   -2.4952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 56  1  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 12 37  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 41  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68461092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
535

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB8AAAHgAACAAADDzhngYyxvMMFgCoAyVyVACCiCAnIiAI2CG+bNgOdvLEtbuWeSjmxhHY6Ye42bOeAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(hydroxymethyl)-8-[(1-isopropyl-4-piperidyl)oxy]-2-methyl-3,4-dihydropyrazino[1,2-a]indol-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(hydroxymethyl)-2-methyl-8-[(1-propan-2-yl-4-piperidinyl)oxy]-3,4-dihydropyrazino[1,2-a]indol-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one

> <PUBCHEM_IUPAC_NAME>
4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(hydroxymethyl)-2-methyl-8-(1-propan-2-ylpiperidin-4-yl)oxy-3,4-dihydropyrazino[1,2-a]indol-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-[(1-isopropyl-4-piperidyl)oxy]-2-methyl-4-methylol-3,4-dihydropyrazin[1,2-a]indol-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H29N3O3/c1-14(2)23-8-6-17(7-9-23)27-18-4-5-19-15(10-18)11-20-21(26)22(3)12-16(13-25)24(19)20/h4-5,10-11,14,16-17,25H,6-9,12-13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
BNJVHINNQIHABJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
371.22089180

> <PUBCHEM_MOLECULAR_FORMULA>
C21H29N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
371.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N1CCC(CC1)OC2=CC3=C(C=C2)N4C(CN(C(=O)C4=C3)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N1CCC(CC1)OC2=CC3=C(C=C2)N4C(CN(C(=O)C4=C3)C)CO

> <PUBCHEM_CACTVS_TPSA>
57.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
371.22089180

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  20  3
15  17  8
15  25  8
16  18  8
17  18  8
17  24  8
19  24  8
19  26  8
25  26  8
5  15  8
5  16  8

$$$$