143926521
  -OEChem-06302402122D

 56 57  0     1  0  0  0  0  0999 V2000
    7.1962   -5.2505    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    3.2441    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2437    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    2.5859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    3.4520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6915    3.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    4.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1563    5.5605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8102    2.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9337    1.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7453    1.4784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3277    2.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4144    2.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2212    4.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.3321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.6419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1167    4.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    3.3874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891    5.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2852    6.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5666    5.3689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.1679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -3.6428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -4.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -4.3581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -3.6679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.7505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -5.5605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 56  1  0  0  0  0
  2 14  2  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  6 38  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  1  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  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
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
143926521

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
449

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABAAAAHgQQAAAADCzF2AayBoPABASIAiFSEACCCAAkIAAIiIEOjMgNZjaEtRuUMWpm9hGKqYe6yPCOIAADAAAIQABAAAYAABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[(2S)-1-allylpyrrolidin-2-yl]methyl]-2,3-dimethoxy-5-(3-sulfanylpropyl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(3-mercaptopropyl)-2,3-dimethoxy-N-[[(2S)-1-prop-2-enyl-2-pyrrolidinyl]methyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,3-dimethoxy-<I>N</I>-[[(2<I>S</I>)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-sulfanylpropyl)benzamide

> <PUBCHEM_IUPAC_NAME>
2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-sulfanylpropyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dimethoxy-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]-5-(3-sulfanylpropyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[(2S)-1-allylpyrrolidin-2-yl]methyl]-5-(3-mercaptopropyl)-2,3-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H30N2O3S/c1-4-9-22-10-5-8-16(22)14-21-20(23)17-12-15(7-6-11-26)13-18(24-2)19(17)25-3/h4,12-13,16,26H,1,5-11,14H2,2-3H3,(H,21,23)/t16-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UNCSZWCQNBOOTA-INIZCTEOSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
378.19771400

> <PUBCHEM_MOLECULAR_FORMULA>
C20H30N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)CCCS

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1OC)C(=O)NC[C@@H]2CCCN2CC=C)CCCS

> <PUBCHEM_CACTVS_TPSA>
51.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.19771400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
15  17  8
15  19  8
17  18  8
18  22  8
19  21  8
21  22  8
7  11  5

$$$$
