54678486
  DSViewer          3D                             0

 39 41  0  0  0  0  0  0  0  0999 V2000
    7.1323    3.0551    0.2248 O   0  0  0  0  0  0  0  0  0  1
    6.8808   -1.1718   -0.3336 O   0  0  0  0  0  0  0  0  0  2
    4.9303    3.2045    0.2269 O   0  0  0  0  0  0  0  0  0  3
    2.5343   -1.9529   -0.8866 O   0  0  0  0  0  0  0  0  0  4
    4.3141    0.1862   -0.2685 C   0  0  3  0  0  0  0  0  0  5
    5.7540    0.9538   -0.0671 C   0  0  0  0  0  0  0  0  0  6
    4.2926   -1.1752    0.5531 C   0  0  0  0  0  0  0  0  0  7
    2.9633    1.0225   -0.0719 C   0  0  0  0  0  0  0  0  0  8
    6.9066    0.2321   -0.1203 C   0  0  0  0  0  0  0  0  0  9
    8.2283    0.9192    0.0303 C   0  0  0  0  0  0  0  0  0 10
    5.9033    2.4607    0.1379 C   0  0  0  0  0  0  0  0  0 11
    3.2455   -2.1855    0.0979 C   0  0  0  0  0  0  0  0  0 12
    2.0010    0.5628    0.7385 C   0  0  0  0  0  0  0  0  0 13
    2.6916    2.2750   -0.8095 C   0  0  0  0  0  0  0  0  0 14
    8.2723    2.3553    0.1848 C   0  0  0  0  0  0  0  0  0 15
    9.3765    0.2339    0.0069 C   0  0  0  0  0  0  0  0  0 16
    0.7301    1.2725    0.9069 C   0  0  0  0  0  0  0  0  0 17
    1.5451    2.9370   -0.6355 C   0  0  0  0  0  0  0  0  0 18
    9.4399    2.9907    0.2932 C   0  0  0  0  0  0  0  0  0 19
    3.1407   -3.5105    0.7969 C   0  0  0  0  0  0  0  0  0 20
    0.5151    2.4117    0.2583 C   0  0  0  0  0  0  0  0  0 21
   10.6621    0.9181    0.1345 C   0  0  0  0  0  0  0  0  0 22
   10.6936    2.2403    0.2658 C   0  0  0  0  0  0  0  0  0 23
    4.3617   -0.1052   -1.3259 H   0  0  0  0  0  0  0  0  0 24
    5.2739   -1.6408    0.4616 H   0  0  0  0  0  0  0  0  0 25
    4.0993   -0.9359    1.5988 H   0  0  0  0  0  0  0  0  0 26
    2.1677   -0.3641    1.2873 H   0  0  0  0  0  0  0  0  0 27
    3.4367    2.6627   -1.5041 H   0  0  0  0  0  0  0  0  0 28
    9.3535   -0.8497   -0.1090 H   0  0  0  0  0  0  0  0  0 29
   -0.0386    0.8658    1.5641 H   0  0  0  0  0  0  0  0  0 30
    1.3763    3.8754   -1.1637 H   0  0  0  0  0  0  0  0  0 31
    9.4591    4.0750    0.4029 H   0  0  0  0  0  0  0  0  0 32
    3.8370   -3.5358    1.6350 H   0  0  0  0  0  0  0  0  0 33
    3.3847   -4.3108    0.0982 H   0  0  0  0  0  0  0  0  0 34
    2.1241   -3.6480    1.1654 H   0  0  0  0  0  0  0  0  0 35
   -0.4228    2.9508    0.3917 H   0  0  0  0  0  0  0  0  0 36
   11.5903    0.3467    0.1222 H   0  0  0  0  0  0  0  0  0 37
    7.7724   -1.5718   -0.3399 H   0  0  0  0  0  0  0  0  0 38
   11.6473    2.7610    0.3522 H   0  0  0  0  0  0  0  0  0 39
  1 11  1  0  0  0
  1 15  1  0  0  0
  2  9  1  0  0  0
  2 38  1  0  0  0
  3 11  2  0  0  0
  4 12  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5  8  1  0  0  0
  5 24  1  0  0  0
  6  9  2  0  0  0
  6 11  1  0  0  0
  7 12  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8 13  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 16  2  0  0  0
 12 20  1  0  0  0
 13 17  1  0  0  0
 13 27  1  0  0  0
 14 18  2  0  0  0
 14 28  1  0  0  0
 15 19  2  0  0  0
 16 22  1  0  0  0
 16 29  1  0  0  0
 17 21  2  0  0  0
 17 30  1  0  0  0
 18 21  1  0  0  0
 18 31  1  0  0  0
 19 23  1  0  0  0
 19 32  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
 20 35  1  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
 22 37  1  0  0  0
 23 39  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54678486

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
502

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAGgAACAAADQSAmAAyDoAABgCIAqDSCAACCAAgIAAIiAEGCMgMJzKEMRqCeiClwBEIuQeIzuCugAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-(3-oxo-1-phenyl-butyl)chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(3-oxo-1-phenylbutyl)-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-(3-oxidanylidene-1-phenyl-butyl)chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
warfarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
PJVWKTKQMONHTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.7

> <PUBCHEM_EXACT_MASS>
308.105

> <PUBCHEM_MOLECULAR_FORMULA>
C19H16O4

> <PUBCHEM_MOLECULAR_WEIGHT>
308.328

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
308.105

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  15  8
10  15  8
10  16  8
13  17  8
14  18  8
15  19  8
16  22  8
17  21  8
18  21  8
19  23  8
22  23  8
5  7  3
6  11  8
6  9  8
8  13  8
8  14  8
9  10  8

$$$$
