2900569
  -OEChem-05042413272D

 47 49  0     1  0  0  0  0  0999 V2000
    3.7320   -4.7694    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6551    4.8184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2306    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7306    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2731    4.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9117    3.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5831    4.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8395    5.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5706    5.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8993    6.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    6.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3576    5.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    3.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.5406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -5.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -5.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 20  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 37  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
2900569

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
530

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAABQAAAHgIUAAAADB7hmCYywILQRACJAiVSUwCCAAAlBwAoiIEIdsoKYDLBl5GXIQhklIDYyYecmQKeCAAAQAIBACAQAACABAIAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-chloro-4-methyl-phenyl)-3-nitro-4-(tetrahydrofuran-2-ylmethylamino)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-chloro-4-methylphenyl)-3-nitro-4-(2-oxolanylmethylamino)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

> <PUBCHEM_IUPAC_NAME>
N-(3-chloro-4-methylphenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-chloranyl-4-methyl-phenyl)-3-nitro-4-(oxolan-2-ylmethylamino)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-chloro-4-methyl-phenyl)-3-nitro-4-(tetrahydrofurfurylamino)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20ClN3O4/c1-12-4-6-14(10-16(12)20)22-19(24)13-5-7-17(18(9-13)23(25)26)21-11-15-3-2-8-27-15/h4-7,9-10,15,21H,2-3,8,11H2,1H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
QVAVAXFGIGDMCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
389.1142338

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20ClN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
389.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)NCC3CCCO3)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)NCC3CCCO3)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
96.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.1142338

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  15  8
14  16  8
15  17  8
16  19  8
17  18  8
18  19  8
21  22  8
21  23  8
22  25  8
23  26  8
24  25  8
24  26  8
9  13  3

$$$$