2836187
  -OEChem-05042419392D

 44 47  0     1  0  0  0  0  0999 V2000
    7.7435   -4.4303    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.4303    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6038   -0.5697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -1.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    1.4303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8717   -0.5697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808   -2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -2.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3717   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3717   -3.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -0.0697    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7378    0.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0473   -1.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6868   -3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3444   -2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0772   -3.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663   -3.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4698    3.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378    3.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6597    0.0129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2612   -0.6774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7378   -0.6897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5257    1.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1272    0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8809   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -1.3334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8583   -4.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852   -4.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0050   -2.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -2.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407    1.1203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1407   -0.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068    2.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    2.6203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0068    4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2008    4.2403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6038    5.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 19  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2836187

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
433

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAGAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB/AAAHgBQCAABrBzhngYwwPPMEgCgAyRiRACCgCAhAiQI2KA4ZLgKMOLA0ZGEIAhgkADYyhcQgMAOgAAgEAACAAAAAEAgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

> <PUBCHEM_IUPAC_CAS_NAME>
1-anilino-3-(3,6-dibromo-9-carbazolyl)-2-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

> <PUBCHEM_IUPAC_NAME>
1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[3,6-bis(bromanyl)carbazol-9-yl]-3-phenylazanyl-propan-2-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-anilino-3-(3,6-dibromocarbazol-9-yl)propan-2-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18Br2N2O/c22-14-6-8-20-18(10-14)19-11-15(23)7-9-21(19)25(20)13-17(26)12-24-16-4-2-1-3-5-16/h1-11,17,24,26H,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
FZHHRERIIVOATI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
473.97654

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18Br2N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
474.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NCC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O

> <PUBCHEM_CACTVS_TPSA>
37.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
471.97859

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10  16  8
13  17  8
14  18  8
15  19  8
16  20  8
17  19  8
18  20  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
11  3  3
4  7  8
4  8  8
7  13  8
7  9  8
8  10  8
8  14  8
9  10  8
9  15  8

$$$$