4697720
  -OEChem-05231319192D

 42 45  0     0  0  0  0  0  0999 V2000
    6.5968   -3.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968    0.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -2.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648   -0.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617   -3.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7899   -3.4090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4629   -0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -2.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5968   -0.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    1.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -2.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568   -2.2457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3568   -0.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -0.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9988    2.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629   -1.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2629   -0.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107   -2.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6678   -0.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -0.5210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4754    0.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    1.3716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    1.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    0.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3496   -2.8657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3496    0.4436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0604   -0.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6094    2.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2108    2.8716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986   -2.0439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986   -0.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8966   -2.8055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752   -0.0599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1328    3.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 42  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  2  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 13  1  0  0  0  0
 11 19  2  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 24  2  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 20 25  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 26  2  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4697720

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
606

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFiB9AAAHgAYCAAADAzhngYwwLLIAgCqA6RyRACCBAQlEgAYmKG4dNgIcLLAlbGUYQhikADIyccZiYCOgAAAAAAQACAAAAAAACAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-benzotriazolyl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_NAME>
2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(benzotriazol-1-yl)-3-(3-oxidanylpropylamino)naphthalene-1,4-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(benzotriazol-1-yl)-3-(3-hydroxypropylamino)-1,4-naphthoquinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16N4O3/c24-11-5-10-20-16-17(23-15-9-4-3-8-14(15)21-22-23)19(26)13-7-2-1-6-12(13)18(16)25/h1-4,6-9,20,24H,5,10-11H2

> <PUBCHEM_IUPAC_INCHIKEY>
VIJAECDSYNZTHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
348.12224

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
348.35534

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N3C4=CC=CC=C4N=N3)NCCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)N3C4=CC=CC=C4N=N3)NCCCO

> <PUBCHEM_CACTVS_TPSA>
97.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.12224

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  18  8
11  19  8
15  17  8
15  20  8
17  24  8
18  22  8
19  23  8
20  25  8
22  23  8
24  26  8
25  26  8
4  15  8
4  6  8
6  7  8
7  17  8

$$$$