23033471
  -OEChem-05072423082D

 47 51  0     0  0  0  0  0  0999 V2000
    4.2355   -3.5382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -2.8967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    3.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0253   -2.4407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1216    2.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1216    0.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6277    2.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0380    0.7334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8904   -1.9392    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    2.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3689    1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4937    2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    2.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6216    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    1.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    0.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3487   -0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0380    2.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6808   -0.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216    1.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6861   -0.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2810   -1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3032   -1.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -1.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9034   -2.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839    0.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8222    2.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0629    2.4575    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    0.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    3.1582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    0.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7312   -0.7050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8956    0.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258   -0.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    2.9322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3752   -0.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8116    2.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6226   -0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1269   -1.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 28  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  1  0  0  0  0
  3 38  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 25  1  0  0  0  0
  6 45  1  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 31  2  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23033471

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
711

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAABYAWLEgAAwAAAAAAAAAFgB/gAAHgYECAAADB7h3iYwzfMcEgitA6XyXgSDgKAnLzBo2Dm+btoKdvrhl7OUcYhmxhn42ce82eOeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16ClN3O5S/c22-19-4-3-18(31-19)17-7-13(23-30-17)8-25-15-2-1-11(20(27)24-9-14(26)10-24)5-12(15)6-16(25)21(28)29/h1-7,14,26H,8-10H2,(H,28,29)

> <PUBCHEM_IUPAC_INCHIKEY>
LPLJCRKHXLTPHV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
457.0499195

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16ClN3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CN1C(=O)C2=CC3=C(C=C2)N(C(=C3)C(=O)O)CC4=NOC(=C4)C5=CC=C(S5)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CN1C(=O)C2=CC3=C(C=C2)N(C(=C3)C(=O)O)CC4=NOC(=C4)C5=CC=C(S5)Cl)O

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.0499195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  24  8
15  18  8
15  20  8
16  17  8
16  21  8
17  18  8
17  23  8
19  23  8
2  28  8
2  31  8
20  21  8
24  26  8
26  27  8
28  29  8
29  30  8
30  31  8
5  10  8
5  27  8
9  16  8
9  19  8

$$$$