23033425
  -OEChem-05112411362D

 60 65  0     0  0  0  0  0  0999 V2000
   12.6907   -5.8616    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.3038   -4.7426    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1004    6.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453   -3.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1254    3.8867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    1.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -2.1435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4791    4.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5309   -1.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364    0.6227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784   -2.6298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473   -0.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    5.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579   -3.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1684    3.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1219    6.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4576    4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7682    5.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2579    0.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2364   -3.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5471    1.5732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1899    3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8363    2.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8792    2.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5256    1.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447   -4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391   -4.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3095   -4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1033   -5.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9702   -6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7122   -5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2643    5.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4287    4.6812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -3.1814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374   -3.7137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1013    6.7393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    6.2070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.9588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3152    5.2895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1508    6.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7758    3.7295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4429    2.8578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0360   -6.9423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 40  1  0  0  0  0
  2 37  1  0  0  0  0
  2 40  1  0  0  0  0
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  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
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  5 23  2  0  0  0  0
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  9 14  1  0  0  0  0
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 12 54  1  0  0  0  0
 13 26  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
23033425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
956

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABEAAAAAAAAAAAAAAAAAWLEgAA8YIAAAAAAAFgB/gAAHgYcCAAADA7h3iYwzfPYBgivA6XyXgKTBIAnrxB42Dn+btoKZrrh19eX9Yhm3hn42ce82eOeCACCAAACAAAQAQQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]indazole-5-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-3-[oxo-[4-(3-oxo-4-morpholinyl)anilino]methyl]-5-indazolecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]indazole-5-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[[4-(3-oxomorpholin-4-yl)phenyl]carbamoyl]indazole-5-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-3-[[4-(3-oxidanylidenemorpholin-4-yl)phenyl]carbamoyl]indazole-5-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-3-[[4-(3-ketomorpholino)phenyl]carbamoyl]indazole-5-carboxylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H20ClN5O6S/c28-23-8-7-22(40-23)21-12-17(31-39-21)13-33-20-6-1-15(27(36)37)11-19(20)25(30-33)26(35)29-16-2-4-18(5-3-16)32-9-10-38-14-24(32)34/h1-8,11-12H,9-10,13-14H2,(H,29,35)(H,36,37)

> <PUBCHEM_IUPAC_INCHIKEY>
KYCVIEGEURDDFL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
577.0822822

> <PUBCHEM_MOLECULAR_FORMULA>
C27H20ClN5O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
578.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)C3=NN(C4=C3C=C(C=C4)C(=O)O)CC5=NOC(=C5)C6=CC=C(S6)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCC(=O)N1C2=CC=C(C=C2)NC(=O)C3=NN(C4=C3C=C(C=C4)C(=O)O)CC5=NOC(=C5)C6=CC=C(S6)Cl

> <PUBCHEM_CACTVS_TPSA>
168

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
577.0822822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
11  16  8
13  26  8
14  15  8
14  22  8
15  16  8
15  21  8
19  30  8
19  31  8
2  37  8
2  40  8
21  27  8
22  29  8
26  34  8
27  29  8
28  32  8
28  33  8
30  32  8
31  33  8
34  35  8
37  38  8
38  39  8
39  40  8
4  13  8
4  35  8
9  11  8
9  14  8

$$$$