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OSM_Data_2D_Full.sdf
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11097 lines (9885 loc) · 237 KB
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(2Z,5Z)-5-((1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-3-phenyl-2-(phenylimino)thiazolidin-4-one
SciTegic10081310362D
34 38 0 0 0 0 999 V2000
8.0416 -6.5578 0.0000 C 0 0
8.0477 -5.3578 0.0000 C 0 0
6.8386 -4.4700 0.0000 C 0 0
7.3222 -3.0635 0.0000 C 0 0
6.4437 -1.8466 0.0000 C 0 0
4.9531 -1.9978 0.0000 C 0 0
3.9511 -0.8815 0.0000 C 0 0
2.5987 -1.5004 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
2.7343 -2.9815 0.0000 C 0 0
4.2010 -3.2956 0.0000 S 0 0
1.6137 -3.9759 0.0000 N 0 0
1.9143 -5.4464 0.0000 C 0 0
3.3382 -5.9182 0.0000 C 0 0
3.6416 -7.3872 0.0000 C 0 0
2.5211 -8.3844 0.0000 C 0 0
1.0972 -7.9127 0.0000 C 0 0
0.7938 -6.4437 0.0000 C 0 0
4.1955 0.2934 0.0000 O 0 0
8.8094 -3.0534 0.0000 C 0 0
9.5139 -2.0819 0.0000 C 0 0
9.2656 -4.4823 0.0000 N 0 0
10.6906 -4.9533 0.0000 C 0 0
11.7299 -3.8693 0.0000 C 0 0
13.1855 -4.2315 0.0000 C 0 0
14.0187 -3.3680 0.0000 F 0 0
13.5995 -5.6733 0.0000 C 0 0
12.5580 -6.7527 0.0000 C 0 0
11.1024 -6.3905 0.0000 C 0 0
1 2 1 0
2 27 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 25 2 0
5 6 2 0
6 16 1 0
6 7 1 0
7 8 1 0
7 24 2 0
8 9 1 0
8 15 1 0
9 14 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 13 1 0
13 14 2 0
15 16 1 0
15 17 2 0
17 18 1 0
18 23 1 0
18 19 2 0
19 20 1 0
20 21 2 0
21 22 1 0
22 23 2 0
25 26 1 0
25 27 1 0
27 28 1 0
28 34 1 0
28 29 2 0
29 30 1 0
30 31 1 0
30 32 2 0
32 33 1 0
33 34 2 0
M END
> <Name>
(2Z,5Z)-5-((1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-3-phenyl-2-(phenylimino)thiazolidin-4-one
> <OSM_ID>
OSM-L-01
> <ChEMBL>
dep1
> <3D7_IC50_nM_Avery>
3200
> <Series Tag>
Series 1
$$$$
Molecule
SciTegic10081310362D
14 15 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-2.5987 -1.5004 0.0000 N 0 0
2.3383 1.3500 0.0000 F 0 0
-3.9511 -0.8815 0.0000 C 0 0
-4.9530 -1.9978 0.0000 C 0 0
-4.2010 -3.2957 0.0000 C 0 0
-2.7343 -2.9815 0.0000 C 0 0
-1.8365 -3.7777 0.0000 C 0 0
-4.1955 0.2933 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
2 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
12 13 1 0
9 14 1 0
M END
> <Name>
Molecule
> <OSM_ID>
OSM-S-1
> <Sample_ID>
PMY 1-1, PMY 1-2, PMY 1-3, PMY 1-4, PMY 1-5, PMY 1-6
> <link>
http://malaria.ourexperiment.org/osm_procedures/5403/Preparation_of_14Fluorophenyl25dimethyl1Hpyrrole_OSMS1.html
> <Series Tag>
Series 1
$$$$
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
SciTegic10081310362D
16 17 0 0 0 0 999 V2000
4.1955 0.2934 0.0000 C 0 0
3.9511 -0.8815 0.0000 C 0 0
4.9531 -1.9978 0.0000 C 0 0
4.2010 -3.2956 0.0000 C 0 0
4.8111 -4.6641 0.0000 C 0 0
6.0045 -4.7897 0.0000 O 0 0
2.7343 -2.9815 0.0000 C 0 0
1.8365 -3.7777 0.0000 C 0 0
2.5987 -1.5004 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 F 0 0
1 2 1 0
2 9 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 7 2 0
5 6 2 0
7 8 1 0
7 9 1 0
9 10 1 0
10 15 1 0
10 11 2 0
11 12 1 0
12 13 2 0
13 14 1 0
13 16 1 0
14 15 2 0
M END
> <Name>
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
> <OSM_ID>
OSM-S-2
> <Sample_ID>
PMY 2-4
> <ChEMBL>
dep1
> <3D7_IC50_nM_GSK>
>5000
> <K1_IC50_nM_Avery>
50%@120uM
> <HEK293_at_120uM>
25%
> <link>
http://malaria.ourexperiment.org/osm_procedures/5848/Preparation_of_14fluorophenyl25dimethyl1Hpyrrole3carbaldehyde_OSMS2.html
> <3D7_IC50_nM_Avery>
60% @ 120000
> <Series Tag>
Series 1
$$$$
ethyl 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SciTegic10081310362D
19 20 0 0 0 0 999 V2000
8.1082 -6.3175 0.0000 C 0 0
6.9148 -6.1919 0.0000 C 0 0
6.3037 -4.8211 0.0000 O 0 0
4.8111 -4.6641 0.0000 C 0 0
4.1059 -5.6350 0.0000 O 0 0
4.2010 -3.2956 0.0000 C 0 0
4.9531 -1.9978 0.0000 C 0 0
3.9511 -0.8815 0.0000 C 0 0
4.1955 0.2934 0.0000 C 0 0
2.5987 -1.5004 0.0000 N 0 0
2.7343 -2.9815 0.0000 C 0 0
1.8365 -3.7777 0.0000 C 0 0
1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 F 0 0
1 2 1 0
2 3 1 0
3 4 1 0
4 5 2 0
4 6 1 0
6 11 2 0
6 7 1 0
7 8 2 0
8 9 1 0
8 10 1 0
10 11 1 0
10 13 1 0
11 12 1 0
13 18 1 0
13 14 2 0
14 15 1 0
15 16 2 0
16 17 1 0
16 19 1 0
17 18 2 0
M END
> <Name>
ethyl 1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
> <OSM_ID>
OSM-S-3
> <Sample_ID>
PMY 6-1, JRC 1-1
> <ChEMBL>
dep1
> <3D7_IC50_nM_GSK>
>5000
> <K1_IC50_nM_Avery>
12400
> <HEK293_at_120uM>
25%
> <link>
http://malaria.ourexperiment.org/osm_procedures/7048/Preparation_of_OSMS3.html
> <3D7_IC50_nM_Avery>
11960
> <Series Tag>
Series 1
$$$$
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
SciTegic10081310362D
17 18 0 0 0 0 999 V2000
4.1955 0.2934 0.0000 C 0 0
3.9511 -0.8815 0.0000 C 0 0
4.9531 -1.9978 0.0000 C 0 0
4.2010 -3.2956 0.0000 C 0 0
2.7343 -2.9815 0.0000 C 0 0
1.8365 -3.7777 0.0000 C 0 0
2.5987 -1.5004 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 F 0 0
4.8111 -4.6641 0.0000 C 0 0
6.0045 -4.7897 0.0000 O 0 0
4.1059 -5.6350 0.0000 O 0 0
1 2 1 0
2 7 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 15 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 14 1 0
12 13 2 0
15 16 2 0
15 17 1 0
M END
> <Name>
1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylic acid
> <OSM_ID>
OSM-S-4
> <Sample_ID>
PMY 8-2, JRC 2-1
> <ChEMBL>
dep1
> <3D7_IC50_nM_GSK>
>5000
> <K1_IC50_nM_Avery>
50%@120uM
> <HEK293_at_120uM>
20%
> <link>
http://malaria.ourexperiment.org/osm_procedures/7051/Preparation_of_OSMS4.html
> <3D7_IC50_nM_Avery>
75% @ 120000
> <Series Tag>
Series 1
$$$$
TCMDC-123812
SciTegic10081310362D
21 22 0 0 0 0 999 V2000
4.1955 0.2934 0.0000 C 0 0
3.9511 -0.8815 0.0000 C 0 0
4.9531 -1.9978 0.0000 C 0 0
4.2010 -3.2956 0.0000 C 0 0
2.7343 -2.9815 0.0000 C 0 0
1.8365 -3.7777 0.0000 C 0 0
2.5987 -1.5004 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 F 0 0
4.8111 -4.6641 0.0000 C 0 0
4.1059 -5.6350 0.0000 O 0 0
6.3036 -4.8212 0.0000 O 0 0
6.9148 -6.1919 0.0000 C 0 0
8.4073 -6.3490 0.0000 C 0 0
9.1125 -5.3781 0.0000 N 0 0
8.8960 -7.4450 0.0000 O 0 0
1 2 1 0
2 7 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 15 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 14 1 0
12 13 2 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 21 2 0
M END
> <Name>
TCMDC-123812
> <OSM_ID>
OSM-S-5
> <Sample_ID>
PMY 10-2
> <ChEMBL>
dep1
> <3D7_IC50_nM_GSK>
818
> <K1_IC50_nM_Avery>
375
> <HEK293_at_120uM>
20%
> <Late_stage_gametocyte_IC50_nM>
598
> <Kinetic_solubility_pH2_ug_per_mL>
50-100
> <Kinetic_solubilitiy_pH6.5_ug_per_mL>
50-100
> <In_vitro_CLint_uL_min_mg_protein>
29
> <Degradation_half_life _mins>
59
> <Degradation_rate_classification>
moderate
> <hERG_IC50_uM>
>33
> <In_vivo_mouse_ P.Berghei_ora_50mg_per_kg>
neg
> <link>
http://malaria.ourexperiment.org/osm_procedures/7054/Preparation_of_OSMS5.html
> <3D7_IC50_nM_Avery>
404
> <Series Tag>
Series 1
$$$$
TCMDC-123794
SciTegic10081310362D
35 38 0 0 0 0 999 V2000
4.1955 0.2934 0.0000 C 0 0
3.9511 -0.8815 0.0000 C 0 0
4.9531 -1.9978 0.0000 C 0 0
4.2010 -3.2956 0.0000 C 0 0
2.7343 -2.9815 0.0000 C 0 0
1.8365 -3.7777 0.0000 C 0 0
2.5987 -1.5004 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
-2.3383 1.3500 0.0000 F 0 0
4.8111 -4.6641 0.0000 C 0 0
4.1059 -5.6350 0.0000 O 0 0
6.3036 -4.8212 0.0000 O 0 0
6.9148 -6.1919 0.0000 C 0 0
8.4073 -6.3490 0.0000 C 0 0
9.0185 -7.7198 0.0000 N 0 0
10.5110 -7.8769 0.0000 C 0 0
11.4909 -6.7580 0.0000 C 0 0
11.2322 -5.5862 0.0000 C 0 0
12.8623 -7.3655 0.0000 N 0 0
13.9004 -6.7635 0.0000 C 0 0
12.7084 -8.8576 0.0000 N 0 0
13.8256 -9.8596 0.0000 C 0 0
15.2119 -9.2824 0.0000 C 0 0
16.4008 -10.1971 0.0000 C 0 0
16.2030 -11.6840 0.0000 C 0 0
14.8165 -12.2562 0.0000 C 0 0
13.6276 -11.3415 0.0000 C 0 0
11.2418 -9.1722 0.0000 C 0 0
10.7493 -10.2665 0.0000 O 0 0
9.1125 -5.3781 0.0000 O 0 0
1 2 1 0
2 7 1 0
2 3 2 0
3 4 1 0
4 5 2 0
4 15 1 0
5 6 1 0
5 7 1 0
7 8 1 0
8 13 1 0
8 9 2 0
9 10 1 0
10 11 2 0
11 12 1 0
11 14 1 0
12 13 2 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
19 35 2 0
20 21 1 0
21 33 1 0
21 22 2 0
22 23 1 0
22 24 1 0
24 25 1 0
24 26 1 0
26 27 1 0
26 33 1 0
27 32 1 0
27 28 2 0
28 29 1 0
29 30 2 0
30 31 1 0
31 32 2 0
33 34 2 0
M END
> <Name>
TCMDC-123794
> <OSM_ID>
OSM-S-6
> <Sample_ID>
PMY 11-2
> <ChEMBL>
dep1
> <3D7_IC50_nM_GSK>
245
> <K1_IC50_nM_Avery>
152
> <HEK293_at_120uM>
20%
> <Kinetic_solubility_pH2_ug_per_mL>
12.5-25
> <Kinetic_solubilitiy_pH6.5_ug_per_mL>
12.5-25
> <In_vitro_CLint_uL_min_mg_protein>
60
> <Degradation_half_life _mins>
29
> <Degradation_rate_classification>
modrate
> <In_vivo_mouse_ P.Berghei_ora_50mg_per_kg>
neg
> <link>
http://malaria.ourexperiment.org/osm_procedures/7057/Preparation_of_OSMS6.html
> <3D7_IC50_nM_Avery>
345
> <Series Tag>
Series 1
$$$$
N-cyclohexyl-N-(cyclohexylcarbamoyl)-1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole
SciTegic10081310362D
32 35 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-2.5987 -1.5004 0.0000 N 0 0
2.3383 1.3500 0.0000 F 0 0
-3.9511 -0.8815 0.0000 C 0 0
-4.9530 -1.9978 0.0000 C 0 0
-4.2010 -3.2957 0.0000 C 0 0
-2.7343 -2.9815 0.0000 C 0 0
-1.8365 -3.7777 0.0000 C 0 0
-4.1955 0.2933 0.0000 C 0 0
-4.8110 -4.6641 0.0000 C 0 0
-4.1059 -5.6350 0.0000 O 0 0
-6.3036 -4.8212 0.0000 N 0 0
-6.9147 -6.1920 0.0000 C 0 0
-8.4073 -6.3491 0.0000 N 0 0
-6.2096 -7.1629 0.0000 O 0 0
-9.0184 -7.7198 0.0000 C 0 0
-10.5100 -7.8790 0.0000 C 0 0
-11.1180 -9.2503 0.0000 C 0 0
-10.2344 -10.4625 0.0000 C 0 0
-8.7429 -10.3034 0.0000 C 0 0
-8.1349 -8.9321 0.0000 C 0 0
-7.1855 -3.6069 0.0000 C 0 0
-8.6776 -3.7613 0.0000 C 0 0
-9.5575 -2.5464 0.0000 C 0 0
-8.9453 -1.1771 0.0000 C 0 0
-7.4532 -1.0226 0.0000 C 0 0
-6.5734 -2.2374 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
2 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
12 13 1 0
9 14 1 0
11 15 1 0
15 16 2 0
15 17 1 0
18 19 1 0
18 20 2 0
19 21 1 0
21 22 1 0
22 23 1 0
23 24 1 0
24 25 1 0
25 26 1 0
26 21 1 0
17 27 1 0
27 28 1 0
28 29 1 0
29 30 1 0
30 31 1 0
31 32 1 0
32 27 1 0
17 18 1 0
M END
> <Name>
N-cyclohexyl-N-(cyclohexylcarbamoyl)-1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrole
> <OSM_ID>
OSM-S-7
> <Sample_ID>
PMY 12-1
> <ChEMBL>
dep1+2
> <3D7_IC50_nM_Ralph>
>1000
> <3D7_IC50_nM_GSK>
>5000
> <K1_IC50_nM_Avery>
4550
> <HEK293_at_120uM>
75%
> <link>
http://malaria.ourexperiment.org/osm_procedures/7059/Preparation_of_OSMS7.html
> <3D7_IC50_nM_Avery>
7800
> <Series Tag>
Series 1
$$$$
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-(4-fluorophenyl)-
SciTegic10081310362D
31 34 0 0 0 0 999 V2000
1.2990 -0.7500 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-2.5987 -1.5004 0.0000 N 0 0
2.3383 1.3500 0.0000 F 0 0
-3.9511 -0.8815 0.0000 C 0 0
-4.9530 -1.9978 0.0000 C 0 0
-4.2010 -3.2957 0.0000 C 0 0
-2.7343 -2.9815 0.0000 C 0 0
-1.8365 -3.7777 0.0000 C 0 0
-4.1955 0.2933 0.0000 C 0 0
-4.8110 -4.6641 0.0000 C 0 0
-4.1059 -5.6350 0.0000 O 0 0
-6.3036 -4.8212 0.0000 N 0 0
-6.9147 -6.1920 0.0000 C 0 0
-8.3726 -6.4862 0.0000 C 0 0
-8.5270 -7.9782 0.0000 N 0 0
-7.1558 -8.5861 0.0000 N 0 0
-6.1538 -7.4699 0.0000 C 0 0
-9.2608 -5.6793 0.0000 O 0 0
-4.9595 -7.5863 0.0000 C 0 0
-6.9044 -9.7595 0.0000 C 0 0
-9.8256 -8.7306 0.0000 C 0 0
-11.1735 -8.0839 0.0000 C 0 0
-12.4111 -8.9315 0.0000 C 0 0
-12.2959 -10.4271 0.0000 C 0 0
-10.9431 -11.0751 0.0000 C 0 0
-9.7055 -10.2275 0.0000 C 0 0
1 2 2 0
2 3 1 0
3 4 2 0
4 5 1 0
5 6 2 0
6 1 1 0
5 7 1 0
2 8 1 0
7 9 1 0
9 10 2 0
10 11 1 0
11 12 2 0
12 7 1 0
12 13 1 0
9 14 1 0
11 15 1 0
15 16 2 0
15 17 1 0
17 18 1 0
18 19 1 0
19 20 1 0
20 21 1 0
21 22 1 0
22 18 2 0
19 23 2 0
22 24 1 0
21 25 1 0
20 26 1 0
26 27 2 0
27 28 1 0
28 29 2 0
29 30 1 0
30 31 2 0
31 26 1 0
M END
> <Name>
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-1-(4-fluorophenyl)-
> <OSM_ID>
OSM-S-8
> <Sample_ID>
PMY 12-5
> <ChEMBL>
dep1+2
> <3D7_IC50_nM_Ralph>
>1000
> <3D7_IC50_nM_GSK>
>5000
> <link>
http://malaria.ourexperiment.org/osm_procedures/7060/Preparation_of_OSMS8.html
> <3D7_IC50_nM_Avery>
100% @ 80000
> <Series Tag>
Series 1
$$$$
(Z)-N-(5-((1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-4-oxo-4,5-
SciTegic10081310362D
31 34 0 0 0 0 999 V2000
2.3383 -1.3500 0.0000 F 0 0
1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
-2.5987 1.5004 0.0000 N 0 0
-3.9492 0.8772 0.0000 C 0 0
-4.1898 -0.2984 0.0000 C 0 0
-4.9546 1.9903 0.0000 C 0 0
-4.2067 3.2905 0.0000 C 0 0
-4.8211 4.6570 0.0000 C 0 0
-6.3142 4.8094 0.0000 C 0 0
-7.2904 3.6874 0.0000 S 0 0
-8.6639 4.2905 0.0000 C 0 0
-9.9591 3.5375 0.0000 N 0 0
-9.9572 2.0366 0.0000 C 0 0
-8.9170 1.4383 0.0000 C 0 0
-10.9953 1.4347 0.0000 O 0 0
-11.2616 4.2831 0.0000 C 0 0
-11.2641 5.7832 0.0000 C 0 0
-12.5643 6.5311 0.0000 C 0 0
-13.8622 5.7790 0.0000 C 0 0
-13.8597 4.2790 0.0000 C 0 0
-12.5595 3.5311 0.0000 C 0 0
-8.5146 5.7831 0.0000 N 0 0
-7.0490 6.1024 0.0000 C 0 0
-6.5600 7.1982 0.0000 O 0 0
-2.7390 2.9810 0.0000 C 0 0
-1.8437 3.7801 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
1 2 1 0
2 31 1 0
2 3 2 0
3 4 1 0
4 5 2 0
5 6 1 0
5 30 1 0
6 28 1 0
6 7 1 0
7 8 1 0
7 9 2 0
9 10 1 0
10 11 1 0
10 28 2 0
11 12 2 0
12 26 1 0
12 13 1 0
13 14 1 0
14 15 1 0
14 25 2 0
15 16 1 0
15 19 1 0
16 17 1 0
16 18 2 0
19 24 1 0
19 20 2 0
20 21 1 0
21 22 2 0
22 23 1 0
23 24 2 0
25 26 1 0
26 27 2 0
28 29 1 0
30 31 2 0
M END
> <Name>
(Z)-N-(5-((1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-4-oxo-4,5-
> <OSM_ID>
OSM-S-9
> <Sample_ID>
PMY 14-1, PMY 35-1
> <ChEMBL>
dep1
> <3D7_IC50_nM_GSK>
46.5
> <K1_IC50_nM_Avery>
66.2
> <HEK293_at_120uM>
75%
> <Late_stage_gametocyte_IC50_nM>
53
> <Kinetic_solubility_pH2_ug_per_mL>
0-1.6
> <Kinetic_solubilitiy_pH6.5_ug_per_mL>
0-1.6
> <Degradation_rate_classification>
rapid non-NADPH acetamide hydrolysis to OSM-S-10
> <link>
http://malaria.ourexperiment.org/osm_procedures/7061/Preparation_of_OSMS9.html
> <3D7_IC50_nM_Avery>
47
> <Series Tag>
Series 1
$$$$
(Z)-5-((1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-(phenylamin
SciTegic10081310362D
28 31 0 0 0 0 999 V2000
-3.6167 -4.5214 0.0000 C 0 0
-2.7306 -5.3305 0.0000 C 0 0
-1.2612 -5.0289 0.0000 C 0 0
-0.5420 -6.3307 0.0000 C 0 0
0.9498 -6.4949 0.0000 C 0 0
1.8372 -5.2877 0.0000 C 0 0
3.3372 -5.2929 0.0000 C 0 0
3.8056 -3.8679 0.0000 N 0 0
2.5951 -3.0039 0.0000 C 0 0
2.5973 -1.5031 0.0000 N 0 0
1.2990 -0.7500 0.0000 C 0 0
0.0000 -1.5000 0.0000 C 0 0
-1.2990 -0.7500 0.0000 C 0 0
-1.2990 0.7500 0.0000 C 0 0
0.0000 1.5000 0.0000 C 0 0
1.2990 0.7500 0.0000 C 0 0
1.3786 -3.8595 0.0000 S 0 0
4.0391 -6.2662 0.0000 O 0 0
-1.5317 -7.4408 0.0000 C 0 0
-1.2834 -8.6149 0.0000 C 0 0
-2.8978 -6.8212 0.0000 N 0 0
-4.2026 -7.5625 0.0000 C 0 0
-4.0953 -9.0604 0.0000 C 0 0
-5.3401 -9.8974 0.0000 C 0 0
-6.6873 -9.2378 0.0000 C 0 0
-6.7898 -7.7413 0.0000 C 0 0
-5.5450 -6.9044 0.0000 C 0 0
-7.6832 -9.9074 0.0000 F 0 0
1 2 1 0
2 21 1 0
2 3 2 0
3 4 1 0
4 5 1 0
4 19 2 0
5 6 2 0
6 17 1 0
6 7 1 0
7 8 1 0
7 18 2 0
8 9 1 0
9 10 2 0
9 17 1 0
10 11 1 0
11 16 1 0
11 12 2 0
12 13 1 0
13 14 2 0
14 15 1 0
15 16 2 0
19 20 1 0
19 21 1 0
21 22 1 0
22 27 1 0
22 23 2 0
23 24 1 0
24 25 2 0
25 26 1 0
25 28 1 0
26 27 2 0
M END
> <Name>
(Z)-5-((1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)methylene)-2-(phenylamin
> <OSM_ID>
OSM-S-10
> <Sample_ID>
PMY 14-3-A, PMY 14-4, PMY 16-1
> <ChEMBL>
dep1
> <K1_IC50_nM_Avery>
360.8
> <HEK293_at_120uM>
25%
> <Kinetic_solubility_pH2_ug_per_mL>
0-1.6
> <Kinetic_solubilitiy_pH6.5_ug_per_mL>
0-1.6
> <In_vitro_CLint_uL_min_mg_protein>
15-19
> <Degradation_half_life _mins>
92-113
> <Degradation_rate_classification>