12443187
  -OEChem-09302101212D

 51 54  0     1  0  0  0  0  0999 V2000
    8.7875    3.4977    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2029    1.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    3.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1729    3.2382    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2523    4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7126    3.7385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0872    3.0439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3760    2.1550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3275    4.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840    4.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2903    1.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0492    5.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9157    2.6552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6850    1.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506    1.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474    2.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635    5.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8363    1.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7604    6.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0159    0.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8939    2.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5890    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3001    6.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811    1.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245    3.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    5.0028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    5.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6508    4.7017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016    3.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580    1.3858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8161    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0667    0.7153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2324    1.4950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9422    0.8707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1657    3.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8588    4.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4214    1.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1539    6.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5551    0.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6010    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    0.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1954    5.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942    7.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7150    7.1722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0522    0.6819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7875    1.1595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    1.8948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7875    3.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 51  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 22  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  6  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  1  0  0  0
  8 12  1  0  0  0  0
  8 15  1  1  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  2  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  1  0  0  0  0
 13 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 23  2  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 25  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12443187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
669

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAEAAAAAAAAAAAAAAAAAWLAAAAwQIAAAAAAAFiBAAAAHgAQAAAADijBmAYyyIPABACIAiTSSACCAAAhAgAIiAEIZMgIJDLA8ZGEMAhkkADI6UeY2eOfgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,12<I>R</I>,19<I>S</I>)-12-ethyl-8,16-diazapentacyclo[10.6.1.0<SUP>1,9</SUP>.0<SUP>2,7</SUP>.0<SUP>16,19</SUP>]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,12R,19S)-12-ethyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylic acid methyl ester;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H24N2O2.ClH/c1-3-20-9-6-11-23-12-10-21(19(20)23)15-7-4-5-8-16(15)22-17(21)14(13-20)18(24)25-2;/h4-9,19,22H,3,10-13H2,1-2H3;1H/t19-,20-,21-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
BBASQSWPQOKOQI-OCIDDWSYSA-N

> <PUBCHEM_EXACT_MASS>
372.1604557

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25ClN2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC12CC(=C3C4(C1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC.Cl

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.1604557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  18  8
13  20  8
18  23  8
20  24  8
23  25  8
24  25  8
6  9  6
7  27  5
8  15  5

$$$$
