Y-27632 2HCL.cdx
csChFnd80/03021816042D

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M  END
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Y-27632 2HCl

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S1049

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N/A

>  <Target> (1)
ROCK

>  <Form> (1)
Dihydrochloride

>  <URL> (1)
http://www.selleckchem.com/products/Y-27632.html

>  <CAS Number> (1)
129830-38-2

>  <ALogP> (1)
1.871

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2

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3

$$$$
untitled.cdx
csChFnd80/03021816042D

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M  END
>  <Mol_ID> (2)
32

>  <Formula> (2)
C32H29N5O2

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>  <Item Name> (2)
Enzastaurin (LY317615)

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S1055

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N/A

>  <Target> (2)
PKC

>  <Form> (2)
Free Base

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http://www.selleckchem.com/products/Enzastaurin.html

>  <CAS Number> (2)
170364-57-5

>  <ALogP> (2)
4.32

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3

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1

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5

$$$$
untitled.cdx
csChFnd80/03021816042D

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M  END
>  <Mol_ID> (3)
38

>  <Formula> (3)
C22H16N4O3

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SB 431542

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S1067

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N/A

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TGF-beta/Smad

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Free Base

>  <URL> (3)
http://www.selleckchem.com/products/SB-431542.html

>  <CAS Number> (3)
301836-41-9

>  <ALogP> (3)
3.447

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5

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2

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4

$$$$
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csChFnd80/03021816042D

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M  END
>  <Mol_ID> (4)
41

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S1075

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N/A

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GSK-3

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Free Base

>  <URL> (4)
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>  <CAS Number> (4)
280744-09-4

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$$$$
untitled.cdx
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45

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Vismodegib (GDC-0449)

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S1082

>  <Synonyms> (5)
N/A

>  <Target> (5)
Hedgehog, P-gp

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Free Base

>  <URL> (5)
http://www.selleckchem.com/products/GDC-0449.html

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879085-55-9

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4.265

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4

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csChFnd80/03021816042D

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75

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AT9283

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S1134

>  <Synonyms> (6)
N/A

>  <Target> (6)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (6)
Free Base

>  <URL> (6)
http://www.selleckchem.com/products/AT9283.html

>  <CAS Number> (6)
896466-04-9

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1.51

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4

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4

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5

$$$$
AG-490.cdx
csChFnd80/03021816042D

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>  <Mol_ID> (7)
81

>  <Formula> (7)
C17H14N2O3

>  <MolWeight> (7)
294.30466

>  <Item Name> (7)
AG-490 (Tyrphostin B42)

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S1143

>  <Synonyms> (7)
N/A

>  <Target> (7)
JAK, EGFR

>  <Form> (7)
Free Base

>  <URL> (7)
http://www.selleckchem.com/products/AG-490.html

>  <CAS Number> (7)
133550-30-8

>  <ALogP> (7)
2.444

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1

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3

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4

$$$$
XAV-939.cdx
csChFnd80/03021816042D

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103

>  <Formula> (8)
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>  <MolWeight> (8)
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XAV-939

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S1180

>  <Synonyms> (8)
N/A

>  <Target> (8)
Wnt/beta-catenin

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Free Base

>  <URL> (8)
http://www.selleckchem.com/products/XAV-939.html

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284028-89-3

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3.676

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2

$$$$
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csChFnd80/03021816042D

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M  END
>  <Mol_ID> (14)
346

>  <Formula> (14)
C22H20F5N3O3

>  <MolWeight> (14)
469.404516

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RO4929097

>  <Catalog Number> (14)
S1575

>  <Synonyms> (14)
RO-4929097

>  <Target> (14)
Y-Secretase

>  <Form> (14)
Free Base

>  <URL> (14)
http://www.selleckchem.com/products/RO4929097.html

>  <CAS Number> (14)
847925-91-1

>  <ALogP> (14)
3.184

>  <HBA_Count> (14)
3

>  <HBD_Count> (14)
3

>  <Num_RotatableBonds> (14)
6

$$$$
Semagacestat.cdx
csChFnd80/03021816042D

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M  END
>  <Mol_ID> (15)
351

>  <Formula> (15)
C19H27N3O4

>  <MolWeight> (15)
361.43538

>  <Item Name> (15)
Semagacestat (LY450139)

>  <Catalog Number> (15)
S1594

>  <Synonyms> (15)
LY-450139, LY450139

>  <Target> (15)
Gamma-secretase

>  <Form> (15)
Free Base

>  <URL> (15)
http://www.selleckchem.com/products/Semagacestat(LY450139).html

>  <CAS Number> (15)
425386-60-3

>  <ALogP> (15)
0.632

>  <HBA_Count> (15)
3

>  <HBD_Count> (15)
3

>  <Num_RotatableBonds> (15)
5

$$$$

csChFnd80/03021816042D

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M  END
>  <Mol_ID> (16)
353

>  <Formula> (16)
C27H30Cl2F2N6O

>  <MolWeight> (16)
563.4695064

>  <Item Name> (16)
NVP-BSK805 2HCl

>  <Catalog Number> (16)
S2686

>  <Synonyms> (16)
N/A

>  <Target> (16)
JAK

>  <Form> (16)
HCl

>  <URL> (16)
http://www.selleckchem.com/products/nvp-bsk805.html

>  <CAS Number> (16)
1092499-93-8 (free base)

>  <ALogP> (16)
3.92

>  <HBA_Count> (16)
4

>  <HBD_Count> (16)
1

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5

$$$$
Baricitinib.cdx
csChFnd80/03021816042D

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M  END
>  <Mol_ID> (17)
461

>  <Formula> (17)
C16H17N7O2S

>  <MolWeight> (17)
371.41688

>  <Item Name> (17)
Baricitinib (LY3009104)

>  <Catalog Number> (17)
S2851

>  <Synonyms> (17)
INCB 28050

>  <Target> (17)
JAK

>  <Form> (17)
Free Base

>  <URL> (17)
http://www.selleckchem.com/products/baricitinib-ly3009104.html

>  <CAS Number> (17)
1187594-09-7

>  <ALogP> (17)
0.36

>  <HBA_Count> (17)
5

>  <HBD_Count> (17)
1

>  <Num_RotatableBonds> (17)
5

$$$$
Indirubin.cdx
csChFnd80/03021816042D

 20 23  0  0  0  0  0  0  0  0999 V2000
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Indirubin

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GSK-3

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Free Base

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479-41-4

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1.876

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0

$$$$
LDE225.cdx
csChFnd80/03021816042D

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N/A

>  <Target> (19)
Smoothened

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Free Base

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http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

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956697-53-3

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6

$$$$
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csChFnd80/03021816042D

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Gandotinib (LY2784544)

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N/A

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JAK

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JAK

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905586-69-8

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C23H26F2N2O4

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DAPT (GSI-IX)

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S2215

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GSI-IX

>  <Target> (22)
Gamma-secretase, Beta Amyloid

>  <Form> (22)
Free Base

>  <URL> (22)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

>  <CAS Number> (22)
208255-80-5

>  <ALogP> (22)
3.385

>  <HBA_Count> (22)
4

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2

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9

$$$$
CYT 387.cdx
csChFnd80/03021816042D

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C23H22N6O2

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>  <Item Name> (23)
Momelotinib (CYT387)

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S2219

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CYT 11387

>  <Target> (23)
JAK

>  <Form> (23)
Free Base

>  <URL> (23)
http://www.selleckchem.com/products/Cyt387.html

>  <CAS Number> (23)
1056634-68-4

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2.857

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4

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2

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6

$$$$
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csChFnd80/03021816042D

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C16H14O6

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Hesperetin

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N/A

>  <Target> (24)
Histamine Receptor

>  <Form> (24)
Free Base

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http://www.selleckchem.com/products/Hesperetin.html

>  <CAS Number> (24)
520-33-2

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2.357

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3

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3

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2

$$$$
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Cyclosiversioside F

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Calcium Channel

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Free Base

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http://www.selleckchem.com/products/astragaloside-a.html

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83207-58-3

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-0.348

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LY411575

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N/A

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Gamma-secretase

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Free Base

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http://www.selleckchem.com/products/ly-411575.html

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209984-57-6

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2.625

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3

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3

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5

$$$$
TG1012009.cdx
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Flt, JAK, c-RET

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Free Base

>  <URL> (27)
http://www.selleckchem.com/products/tg101209.html

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936091-14-4

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4.659

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4

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3

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8

$$$$
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>  <Mol_ID> (28)
716

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C22H28N6O8

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>  <Item Name> (28)
Tofacitinib citrate (CP-690550 citrate)

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S5001

>  <Synonyms> (28)
N/A

>  <Target> (28)
JAK

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Citrate

>  <URL> (28)
http://www.selleckchem.com/products/CP-690550.html

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540737-29-9

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0.193

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6

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1

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8

$$$$
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TGF-beta/Smad

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700874-72-2

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Gamma-secretase

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601514-19-6

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JAK

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PKC

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JAK

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JAK

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Free Base

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http://www.selleckchem.com/products/s-ruxolitinib.html

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941685-37-6

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2.88

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3

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1

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4

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Go 6983.cdx
csChFnd80/03021816042D

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1105

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C26H26N4O3

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PKC

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Free Base

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http://www.selleckchem.com/products/go-6983.html

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133053-19-7

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3.54

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3

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2

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7

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/03021816042D

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Wnt/beta-catenin

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http://www.selleckchem.com/products/iwr-1-endo.html

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1127442-82-3

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1

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$$$$
KY02111.cdx
csChFnd80/03021816042D

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>  <URL> (49)
https://www.selleckchem.com/products/ky02111.html

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$$$$
SANT-1.cdx
csChFnd80/03021816042D

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ROCK

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1342278-01-6

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GSK-3

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667463-62-9

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csChFnd80/03021816042D

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C17H13N5

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RepSox

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E-616452, SJN 2511

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TGF-beta/Smad

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Free Base

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446859-33-2

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3.192

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4

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1

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2

$$$$
AZD2858.cdx
csChFnd80/03021816042D

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>  <Mol_ID> (57)
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GSK-3

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486424-20-8

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$$$$
ZM39923 HCl.cdx
csChFnd80/03021816042D

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>  <Mol_ID> (58)
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JAK

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HCl

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1021868-92-7

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$$$$
BMS-833923 (XL139).cdx
csChFnd80/03021816042D

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XL139

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Hedgehog/Smoothened

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Free Base

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http://www.selleckchem.com/products/bms-833923.html

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1059734-66-5

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csChFnd80/03021816042D

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JAK

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Free Base

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945755-56-6

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3.106

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4

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3

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6

$$$$
Pacritinib (SB1518).cdx
csChFnd80/03021816042D

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C28H32N4O3

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JAK

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Free Base

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http://www.selleckchem.com/products/pacritinib-sb1518.html

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937272-79-2

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$$$$
LGK-974.cdx
csChFnd80/03021816042D

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Wnt/beta-catenin

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>  <URL> (62)
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Wnt/beta-catenin

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TGF-beta/Smad

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STAT

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Free Base

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1456632-40-8

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6.221

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0

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>  <Item Name> (74)
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JAK

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$$$$
filgotinib.cdx
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M  END
>  <Mol_ID> (79)
2186

>  <Formula> (79)
C25H23ClN6

>  <MolWeight> (79)
442.94332

>  <Item Name> (79)
LDN193189 HCl

>  <Catalog Number> (79)
S7507

>  <Synonyms> (79)
N/A

>  <Target> (79)
TGF-beta/Smad

>  <Form> (79)
Hydrochloride

>  <URL> (79)
http://www.selleckchem.com/products/ldn-193189-HCl.html

>  <CAS Number> (79)
1062368-62-0

>  <ALogP> (79)
3.291

>  <HBA_Count> (79)
3

>  <HBD_Count> (79)
1

>  <Num_RotatableBonds> (79)
3

$$$$
LM-3334 VX-509.cdx
csChFnd80/03021816042D

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M  END
>  <Mol_ID> (80)
2225

>  <Formula> (80)
C18H19F3N6O

>  <MolWeight> (80)
392.3782696

>  <Item Name> (80)
Decernotinib (VX-509)

>  <Catalog Number> (80)
S7541

>  <Synonyms> (80)
N/A

>  <Target> (80)
JAK

>  <Form> (80)
Free Base

>  <URL> (80)
http://www.selleckchem.com/products/decernotinib-vx-509.html

>  <CAS Number> (80)
944842-54-0

>  <ALogP> (80)
2.747

>  <HBA_Count> (80)
4

>  <HBD_Count> (80)
3

>  <Num_RotatableBonds> (80)
7

$$$$
Wnt agonist 1 HCl.cdx
csChFnd80/03021816042D

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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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M  END
>  <Mol_ID> (81)
2263

>  <Formula> (81)
C19H19ClN4O3

>  <MolWeight> (81)
386.83216

>  <Item Name> (81)
Wnt agonist 1

>  <Catalog Number> (81)
S8178

>  <Synonyms> (81)
N/A

>  <Target> (81)
Wnt/beta-catenin

>  <Form> (81)
Hydrochloride 

>  <URL> (81)
http://www.selleckchem.com/products/wnt-agonist-1.html

>  <CAS Number> (81)
853220-52-7(free-base)

>  <ALogP> (81)
3.837

>  <HBA_Count> (81)
5

>  <HBD_Count> (81)
2

>  <Num_RotatableBonds> (81)
5

$$$$
Oclacitinib maleate.cdx
csChFnd80/03021816042D

 31 32  0  0  0  0  0  0  0  0999 V2000
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M  END
>  <Mol_ID> (82)
2273

>  <Formula> (82)
C19H27N5O6S

>  <MolWeight> (82)
453.51258

>  <Item Name> (82)
Oclacitinib maleate

>  <Catalog Number> (82)
S8195

>  <Synonyms> (82)
PF-03394197

>  <Target> (82)
JAK

>  <Form> (82)
maleate

>  <URL> (82)
http://www.selleckchem.com/products/oclacitinib-maleate.html

>  <CAS Number> (82)
1640292-55-2

>  <ALogP> (82)
1.758

>  <HBA_Count> (82)
6

>  <HBD_Count> (82)
2

>  <Num_RotatableBonds> (82)
7

$$$$
PRI-724.cdx
csChFnd80/03021816042D

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M  END
>  <Mol_ID> (83)
2306

>  <Formula> (83)
C33H32N4O4

>  <MolWeight> (83)
548.63158

>  <Item Name> (83)
PRI-724

>  <Catalog Number> (83)
S8262

>  <Synonyms> (83)
N/A

>  <Target> (83)
Wnt/beta-catenin

>  <Form> (83)
Free Base

>  <URL> (83)
http://www.selleckchem.com/products/pri-724.html

>  <CAS Number> (83)
847591-62-2

>  <ALogP> (83)
4.065

>  <HBA_Count> (83)
3

>  <HBD_Count> (83)
2

>  <Num_RotatableBonds> (83)
6

$$$$
APTSTAT3-9R.cdx
csChFnd80/03021816042D

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M  END
>  <Mol_ID> (84)
2343

>  <Formula> (84)
C223H330N80O51

>  <MolWeight> (84)
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>  <Item Name> (84)
APTSTAT3-9R

>  <Catalog Number> (84)
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>  <Synonyms> (84)
N/A

>  <Target> (84)
STAT

>  <Form> (84)
Free Base

>  <URL> (84)
http://www.selleckchem.com/products/aptstat3-9r.html

>  <CAS Number> (84)
C223H330N80O51

>  <ALogP> (84)
-24.945

>  <HBA_Count> (84)
45

>  <HBD_Count> (84)
74

>  <Num_RotatableBonds> (84)
170

$$$$
ACCURBRON (theophylline).cdx
csChFnd80/03021816042D

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M  END
>  <Mol_ID> (85)
2488

>  <Formula> (85)
C7H8N4O2

>  <MolWeight> (85)
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>  <Item Name> (85)
Theophylline

>  <Catalog Number> (85)
S1621

>  <Target> (85)
TGF-beta/Smad

>  <Form> (85)
Free Base

>  <URL> (85)
http://selleckchem.com/products/Theophylline(Theo-Dur).html

>  <CAS Number> (85)
58-55-9

>  <ALogP> (85)
-0.306

>  <HBA_Count> (85)
3

>  <HBD_Count> (85)
1

>  <Num_RotatableBonds> (85)
0

$$$$
3.cdx
csChFnd80/03021816042D

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N/A

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Hedgehog, Smoothened

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Free Base

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http://www.selleckchem.com/products/ly2940680.html

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1258861-20-9

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4.892

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5

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MK-4101.cdx
csChFnd80/03021816042D

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Hedgehog/Smoothened

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http://www.selleckchem.com/products/mk-4101.html

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935273-79-3

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5

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0

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5

$$$$
KYA1797K.cdx
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Wnt/beta-catenin

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potassium salt

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http://www.selleckchem.com/products/kya1797k.html

>  <CAS Number> (88)
1956356-56-1

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3.967

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$$$$
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csChFnd80/03021816042D

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>  <URL> (89)
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909089-13-0

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1

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6

$$$$
XMU-MP-1.cdx
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>  <Mol_ID> (90)
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C17H16N6O3S2

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N/A

>  <Target> (90)
Hippo pathway

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Free Base

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http://www.selleckchem.com/products/xmu-mp-1.html

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5

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2

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3

$$$$
S4747 Jervine.cdx
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>  <Formula> (91)
C27H39NO3

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>  <Item Name> (91)
Jervine

>  <Catalog Number> (91)
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>  <Synonyms> (91)
11-Ketocyclopamine

>  <Target> (91)
Hedgehog/Smoothened

>  <Form> (91)
Free Base

>  <URL> (91)
http://www.selleckchem.com/products/jervine.html

>  <CAS Number> (91)
469-59-0

>  <ALogP> (91)
3.472

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2

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0

$$$$
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2675

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C22H23F3N4O4

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>  <Synonyms> (92)
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Gamma-secretase

>  <Form> (92)
Free Base

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http://www.selleckchem.com/products/ly3039478.html

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1421438-81-4

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8

$$$$
CP21R7 (CP21).cdx
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>  <Mol_ID> (93)
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N/A

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Wnt/beta-catenin

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>  <URL> (93)
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>  <CAS Number> (93)
125314-13-8

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2

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2

$$$$
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Wnt/beta-catenin

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>  <URL> (95)
http://www.selleckchem.com/products/ncb-0846.html

>  <CAS Number> (95)
1792999-26-8

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3.579

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Wnt/beta-catenin

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$$$$
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  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (98)
2837

>  <Formula> (98)
C9H10O4

>  <MolWeight> (98)
182.1733

>  <Item Name> (98)
Methyl Vanillate

>  <Catalog Number> (98)
S3630

>  <Synonyms> (98)
N/A

>  <Target> (98)
Wnt/¦Â-Catenin

>  <Form> (98)
free base

>  <URL> (98)
http://www.selleckchem.com/products/methyl-vanillate.html

>  <CAS Number> (98)
3943-74-6

>  <ALogP> (98)
1.426

>  <HBA_Count> (98)
3

>  <HBD_Count> (98)
1

>  <Num_RotatableBonds> (98)
3

$$$$
S3620 ¦Â-Glycerophosphate (sodium salt hydrate).cdx
csChFnd80/03021816042D

 17 11  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2124    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.2304   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5082   15.6653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3693    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0915    5.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (99)
2844

>  <Formula> (99)
C3H17Na2O11P

>  <MolWeight> (99)
306.113781

>  <Item Name> (99)
¦Â-Glycerophosphate sodium salt hydrate

>  <Catalog Number> (99)
S3620

>  <Synonyms> (99)
N/A

>  <Target> (99)
phosphotase

>  <Form> (99)
sodium salt hydrate

>  <URL> (99)
http://www.selleckchem.com/products/beta-glycerophosphate-sodium-salt-hydrate.html

>  <CAS Number> (99)
13408-09-8

>  <ALogP> (99)
-2.334

>  <HBA_Count> (99)
3

>  <HBD_Count> (99)
2

>  <Num_RotatableBonds> (99)
6

$$$$
