168477164
  -OEChem-04282423142D

 44 48  0     1  0  0  0  0  0999 V2000
    8.4646    2.4005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -0.1500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.2558   -0.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    0.7183    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5117   -1.8866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2636    1.1524    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7597   -0.5842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7597   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7597    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2244    1.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297   -1.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    1.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9957   -1.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -0.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117    1.3383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5117   -2.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0209    1.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0902   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1492   -1.3448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5477   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1583    1.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    1.6273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8742   -0.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4757   -0.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2903    0.8133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8430    1.3876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2558   -1.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1297   -2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0603    2.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520    1.7724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3057   -1.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5326   -1.1424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6857   -0.9155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7520   -1.2042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 37  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  6  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 26  1  6  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 15  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168477164

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8WLFiAAAYAFgB8AAAHgAQCAAADSjhngYywPPJkgCgAyRiRACCgCAhAiAImSA4ZJgIcOLAkZGUYAhmkADIyAeQ0PMOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(1S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>,14<I>S</I>,15<I>Z</I>)-15-ethylidene-3,17-diazapentacyclo[12.3.1.0<SUP>2,10</SUP>.0<SUP>4,9</SUP>.0<SUP>12,17</SUP>]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(1S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(1S,14S,15Z)-15-ethylidene-3,17-diazapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4,6,8-tetraen-13-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N2O/c1-2-11-9-21-17-8-14-12-5-3-4-6-16(12)20-19(14)18(21)7-13(11)15(17)10-22/h2-6,13,15,17-18,20,22H,7-10H2,1H3/b11-2+/t13-,15?,17?,18+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VXTDUGOBAOLMED-ADFMKZOWSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
294.173213330

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
294.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=C1CN2C3CC1C(C2CC4=C3NC5=CC=CC=C45)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/1\CN2[C@H]3C[C@H]1C(C2CC4=C3NC5=CC=CC=C45)CO

> <PUBCHEM_CACTVS_TPSA>
39.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
294.173213330

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  13  8
13  15  8
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
3  12  8
3  17  8
4  9  3
5  24  6
6  14  3
7  26  6

$$$$
