22394448
  -OEChem-05062412592D

 39 42  0     0  0  0  0  0  0999 V2000
    2.0000   -1.4332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -1.3368    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2458   -2.4629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    2.3820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8482    2.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3421    0.6499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    0.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -1.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3123    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5692   -0.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585    2.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9014   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    2.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    1.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -0.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142    2.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -1.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -2.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -1.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -0.7272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1161    0.0527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    2.9100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463   -0.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4463    3.1359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0433    0.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -0.3444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    2.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    2.9909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295   -3.4553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321    2.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3113    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7098   -3.2776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  1  0  0  0  0
  5 38  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  2  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22394448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
527

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABEAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB/gAAHgYECAAADA7h3iYwzfMcEgitA6TyTgSDgKAnLzBo2Dm+btoKdvrhl7OUcYhmwBn42ce82eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-(hydroxymethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-5-(hydroxymethyl)-2-indolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(hydroxymethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(hydroxymethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-(hydroxymethyl)indole-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-5-methylol-indole-2-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13ClN2O4S/c19-17-4-3-16(26-17)15-7-12(20-25-15)8-21-13-2-1-10(9-22)5-11(13)6-14(21)18(23)24/h1-7,22H,8-9H2,(H,23,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IJYMBUWAYSDHGH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
388.0284558

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13ClN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
388.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C=C1CO)C=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C=C1CO)C=C(N2CC3=NOC(=C3)C4=CC=C(S4)Cl)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
388.0284558

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
10  15  8
12  13  8
14  18  8
15  17  8
16  19  8
17  18  8
19  22  8
2  23  8
2  26  8
23  24  8
24  25  8
25  26  8
3  22  8
3  8  8
7  12  8
7  9  8
8  16  8
9  10  8
9  14  8

$$$$