Upload
isabella-dunkerson
View
217
Download
0
Embed Size (px)
Citation preview
1
Advanced Tools in Searching Patents
2
Searching Generic Groups(Element Count)
3
Example: HyHy with an element count of : N = maximum of 2S = 0C = At least 4 For search purposes, element counts are also generated for real atom For search purposes, element counts are also generated for real atom portions of the query:portions of the query: Example: The following isolated ring has these generated element counts: C = exactly 3 and O = exactly 2:
Searching Generic Groups
4
The string generated in Marpat for this structure is:
Hy<EC (3) C (2) O (0) OTHER Q, RC (1),RS (1) E5>
Searching Generic Groups
The symbols between < …….> are the Element CountElement Count
The symbols between < …….> are the Element CountElement Count
5
Hy<EC (3-5) C (2) O (0) OTHER Q, RC (1),RS (1) M5 (1) X7>
Searching, in Marpat, the previous structure, will the following heterocycle be Searching, in Marpat, the previous structure, will the following heterocycle be found?found?
At Match Level Atom:
At Match Level Class:
No
Yes
Searching Generic Groups
6
A generic group set to match level class with assigned generic attributes, e.g., Assigned generic attributes for Cb: <7CSATURATEDMONOCYCLIC
Real atom carbocyclic rings matching the assigned generic attributes, e.g., cyclohexyl, cyclopropyl, etc. Cb with any specification that matches <7 C SATURATEDMONOCYCLIC Example: Cb< (3-24) C, RC (1-2)>Cb with >6C UNSATURATED POLYCYCLIC would not be retrieved Example: CB< (8-12) C, RC (2-3)>
Searching Generic Groups
7
Match level :1:Atom 2:Atom 3:Atom 4:Atom 5:Atom1:Atom 2:Atom 3:Atom 4:Atom 5:Atom Generic attributes :4: Saturation : Saturated Number of Carbon Atoms : less than 7 Type of Ring System : Monocyclic
LMARPATLMARPAT
8
Match level :1:CLASS 2:CLASS 3:CLASS 4:CLASS 5:CLASS1:CLASS 2:CLASS 3:CLASS 4:CLASS 5:CLASS Generic attributes :4: Saturation : Saturated Number of Carbon Atoms : less than 7 Type of Ring System : Monocyclic
LMARPATLMARPAT
9
Only Class ResultsOnly Class Results
G1 = hydrocarbyl<(1-12)>
G2 = cycloalkyl<(3-7)>
G6 = cycloalkyl<(5-10)>
G4 = Cb<AR (0)> (SO)
G2 = alkyl (SR (1-) cycloalkyl<(3-6)>
G13 = cycloalkyl<(3-15)>
10
If the query contains Retrievals include the following:
A specific heterocyclic ring that is isolated and set to match level class:
Pyridine ring Hy with any specification that matches < 7 C *UNSATURATEDMONOCYCLIC 1Q *(must be considered the option Nmust be considered the option N)Example: Hy<EC (1-3) Q (1-) N (3-24) C>Hy with >6C SATURATED POLYCYCLIC >1Q would not be retrieved Example: Hy< EC (1-3) Q (1-)N (1-) O, RC (1-2)>
Searching Generic Groups
11
Match level :1:Class 2:Class 3:Class 4:Class 5:Class 6:Class 7:Class 8:Class1:Class 2:Class 3:Class 4:Class 5:Class 6:Class 7:Class 8:Class
30 SEA SSS FUL L130 SEA SSS FUL L1
LMARPATLMARPAT
12
Match level :1:Atom 2:Atom 3:Atom 4:Atom 5:Atom 6:Atom 7:Atom 8:Atom1:Atom 2:Atom 3:Atom 4:Atom 5:Atom 6:Atom 7:Atom 8:Atom 17 SEA SUB=L3 SSS FUL L417 SEA SUB=L3 SSS FUL L4
LMARPATLMARPAT
13
Only Class ResultsOnly Class Results G7 = Hy<EC (1-2) N(1-2) N (4-5) C, AN (1-) N, BD (-3) D, CH (1) +> (SO (1-) G8)
G1 = Hy<EC (1-) N(1-) N (0-) O (0-) S (0) OTHERQ, AN (1-) N, CH (1) +, RC (1-2), RS (0-) E5 (0-) E6 (0) OTHER>
G3 = Hy<EC (-4) Q (0-) O (0-) N(0-) N (0-) S (0) OTHERQ> (SO (-3) G4)
G14 = Hy<AR (1-), RC (1), RS (1) E6 (0) OTHER, BD (6) N, EC (2-) C (1-) N(1-) N (0) OTHERQ, AN (2-) C> (SO)
G3 = Hy<EC (1-) N(1-) N (2-) C, AN (1-) N (2-) C, BD (1-) D> (SO (1-) G7)
G4 = heteroaryl<EC (1-) N(1-) N> (SR (1-) G5)
G1 = Hy<EC (1-4) N(1-4) N (-1) S (-1) O (0) OTHERQ, BD (1-) D, RC (1), RS (1) E5> (SO (1-) G2)
14
Generic group element countsGeneric group element counts Element counts specify the elements that must be present (or absent). Other elements not explicitly defined may also be present if the generic group definition allows for them.Element counts may be assigned to the generic groups Ak, Cy, Cb, Hy in query structures to improve the precision of the search.
Searching Generic Groups
15
The type of substances retrieved with element counts is determined by the match level assignments: At match level atom, element counts match:At match level atom, element counts match:
Real atom structures that meet exactly the criteriaReal atom structures that meet exactly the criteria
Searching Generic Groups
16
Searching Generic Groups
At match level Class, element counts may match:At match level Class, element counts may match:
Real atom structures that meet the criteriaReal atom structures that meet the criteria
Generic group with additional attributes, if the Generic group with additional attributes, if the attributes match the element counts in the queryattributes match the element counts in the query
17
Structure versus Generic group search at atom level
(LMARPAT)
18
Match level :Match level :1:Atom 2:Atom 3:Atom 4:Atom 5:Atom 6:Atom 7:Atom 8:Atom 1:Atom 2:Atom 3:Atom 4:Atom 5:Atom 6:Atom 7:Atom 8:Atom isolated ring systems :isolated ring systems :containing 1containing 1
17 SEA SSS FUL17 SEA SSS FUL
19
Match level :Match level :1:Atom 2:Atom 3:Atom 1:Atom 2:Atom 3:Atom Generic attributes :Generic attributes :1: 1: Saturation : Unsaturated Saturation : Unsaturated Number of Carbon Atoms : less than 7 Number of Carbon Atoms : less than 7 Number of Hetero Atoms : Exactly 1 Number of Hetero Atoms : Exactly 1 Type of Ring System : Monocyclic Type of Ring System : Monocyclic Element Count :Element Count :Node 1: LimitedNode 1: Limited N,N1N,N1 C,C5C,C5
24 SEA SSS FUL24 SEA SSS FUL
20
7 more answers in LMARPAT due to Generic Group search
NN
N
N
H7CH28G166G667G5G2
G1 = 11-7 14-66 / 10-7 14-66 / 9-7 14-66 / 13-7 14-66
910
11N
13 14G6 = O
Why this answer was not retrieved in the structure search?
For the position of O, it is in meta not in para.
21
Structure versus Generic group search at class level
(LMARPAT)
22
Match level :Match level :1:CLASS 2:CLASS 3:CLASS 4:CLASS 5:CLASS 6:CLASS 7:CLASS 8:CLASS 1:CLASS 2:CLASS 3:CLASS 4:CLASS 5:CLASS 6:CLASS 7:CLASS 8:CLASS isolated ring systems :isolated ring systems :containing 1containing 1
30 SEA SSS FUL30 SEA SSS FUL
23
Match level :Match level :1:CLASS 2:CLASS 3:CLASS 1:CLASS 2:CLASS 3:CLASS Generic attributes :1: Generic attributes :1: Saturation : Unsaturated Saturation : Unsaturated Number of Carbon Atoms : less than 7 Number of Carbon Atoms : less than 7 Number of Hetero Atoms : Exactly 1 Number of Hetero Atoms : Exactly 1 Type of Ring System : Monocyclic Type of Ring System : Monocyclic Element Count :Element Count :Node 1: LimitedNode 1: Limited C,C5C,C5 N,N1N,N1
36 SEA SSS FUL36 SEA SSS FUL
24
The answers retreived in the Generic Group and not in the Structure search,at class level, are essentially due to the same reason as atom level
25
Case Study (Class-Limited)Find patents in Marpat on the following structure. Rings are isolated.
S
S
N
N
N
Have you found the EP313874?
26
Case Study (Class-Limited)
=> fil caplus=> EP313874/pnL1 1 EP313874/PN => fil marpatL2 HAS NO ANSWERS
S
S
N
NN
27
Case Study (Class-Limited)
=> l2 fullL4 41 SEA SSS FUL L2 => l1 and l4 1 L1L5 0 L1 AND L4
28
Element Count Match Level
Limited
Unlimited
Searching Generic Groups
29
LimitedLimited is the default value assigned to the entire query structure. Limited affects how real atoms and generic groups with element counts match the MARPAT structures. Limited restricts retrieval at the class levelclass level to:
Limited has no effect on Limited has no effect on atomatom matches.matches.
Searching Generic Groups
Real atom structures that match the query Generic groups with additional attributes that match the query element countsattributes that match the query element counts
30
NOTE:NOTE: The "Limited" check box specifies how element counts will match candidate generic groups with Match Level CLASSMatch Level CLASS.
When checked, only generic groups with assigned element counts that match those in the query structure are retrieved. For best precision, "Limited" should be checked.
"Limited" on the circled part of the structure
will retrieve:Benzopyran real atom structure
Hy<EC (1-2)Q (1-) O>
Hy<EC (1-2) Q (0-1) O (8-10) C, RC (1-2)>
Searching Generic Groups
31
A generic group set to match level class with assigned generic attributes, e.g., Assigned generic attributes for Cb: SATURATEDMONOCYCLICAssigned element count for Cb:6-10 C
With match level limited:With match level limited: Real atom carbocyclic rings matching the assigned generic attributes, e.g., cyclohexyl, cyclooctyl, etc. Cb with any specification that matches: SATURATED MONOCYCLIC 6-10 C Example: Cb< (3-24) C, RC (1-2)> Without match level limited:Without match level limited:
Previous ones
Cb with no further qualificationCb with no further qualification
32
A specific heterocyclic ring that is isolated and set to match level class, e.g.,
With EC match level limited:With EC match level limited: Pyridine ring Hy with any specification that matches: UNSATURATEDMONOCYCLICE5 CE1 NExamples: Hy<EC (1-2)Q (1-) N (0-) O>Hy<EC (1-2) Q (0-1) N (5-7) C, RC (1-2)> Without EC match level limited:Without EC match level limited: Previous ones Hy with no further qualificationHy with no further qualification Hy with any specification that Hy with any specification that matchesmatches: <7 CUNSATURATEDMONOCYCLIC1Q Examples: Hy<EC (1-3) Q (3-24) C>Hy<EC (1-)Q (5-7) C, RC (1-2)>
33
Match level :1:Atom 2:Atom 3:Atom 4:Atom 5:Atom 6:Atom 7:Atom 8:Atom 17 SEA SSS FUL
Search in Lmarpat at Match Level Atom Limited
34
Match level :1:Atom 2:Atom 3:Atom 4:Atom 5:Atom 6:Atom 7:Atom 8:Atom 17 SEA SSS FUL
Search in Lmarpat at Match Level Atom Unlimited
35
Match level :1:CLASS 2:CLASS 3:CLASS 4:CLASS 5:CLASS 6:CLASS 7:CLASS 8:CLASS
30 SEA SSS FUL
Search in Lmarpat at Match Level Class Limited
36
Match level :1:CLASS 2:CLASS 3:CLASS 4:CLASS 5:CLASS 6:CLASS 7:CLASS 8:CLASS
50 SEA SSS FUL
Search in Lmarpat at Match Level Class Unlimited
37
G7 = Hy<EC (1-2) N(1-2) N (4-5) C, AN (1-) N, BD (-3) D,CH (1) +> (SO (1-) G8) G1 = Hy<EC (1-) N(1-) N (0-) O (0-) S (0) OTHERQ, AN (1-) N,CH (1) +, RC (1-2), RS (0-) E5 (0-) E6 (0) OTHER> (SO (1-) G2) G3 = Hy<EC (-4) Q (0-) O (0-) N(0-) N (0-) S (0) OTHERQ>(SO (-3) G4) G14 = Hy<AR (1-), RC (1), RS (1) E6 (0) OTHER, BD (6) N,EC (2-) C (1-) N(1-) N (0) OTHERQ, AN (2-) C> (SO) / G3 = Hy<EC (1-) N (2-) C, AN (1-) N(1-) N (2-) C, BD (1-) D>(SO (1-) G7) G4 = heteroaryl<EC (1-) N(1-) N> (SR (1-) G5) / G1 = Hy<EC (1-4) N(1-4) N (-1) S (-1) O (0) OTHERQ, BD (1-) D,RC (1), RS (1) E5> (SO (1-) G2) / G9 = Hy<EC (1-2) Q (1-) N(1-) N (0-) O (0-) S (0)OTHERQ, AN (1-) N, RC (1), RS (1) M5 (1) X6> (SO (1-) G5) / G1 = heteroarylene<EC (1-) Q (0-) O (0-) N(0-) N (0-) S (0) OTHERQ>(SO (1-) G2) G1 = heteroaryl<EC (1-3) Q (0-) O (0-)N(0-)N (0-) S (0) OTHERQ> (SO (1-) G4) / G8 = Hy<RC (1), RS (1) E5, BD (1-) D,EC (1-2) Q (-2) N(-2) N (-1) O (-1) S (0) OTHERQ> (SO (1-) G9) / G17 = Hy<EC (1-4) Q (0-) N(0-) N (0-) S (0-) O (0) OTHERQ,AN (1-) C, RC (1), RS (1) E5> (SO (1-) G18) / G9 = Hy<EC (1-4) Q (0-) N(0-) N (0-) O (0-) S (0) OTHERQ,RC (1), RS (1) E5> (SO (1-) G10) /
Due to Match Level Class Limited
38
1) G9 = Hy 2) G3 = heteroaryl (SO (1-) G2)
Due to Match Level Class Unlimited
N
S N G1
N
G2
G2N14SO2G320G6
3) G3 = 135-20 131-14
118119
N G22
G22G22
124
N127
G23
G23G23
131N
135G24 G24
G24
136
N
141
G25 G25
G25
4) G1 = heteroaryl<FA (0-4) A, RC (1-3)> (SR (1-) G2)
5) G3 = Hy<EC (1-) O, RC (1), RS (1) M5 (1) X6> (SO (1-) G5)Hy<EC (1-) O, RC (1), RS (1) M5 (1) X6> (SO (1-) G5)
O
NG5
G4O
HN SO2 G3
G6G1
6) G3 = Hy (SO (1-) G2) / (SC thienyl / pyridylpyridyl)
39
7) G2 = Hy 8) G1 = heteroaryloxy<(4-12)>(SO (1-) G4) 9) G1 = Hy (SO (1-) G5) 10) G1 = heteroaryl (SO (1-) G2) 11) G3 = Cy<AR (1-)> (SO (1-) G12) 12) G7 = heteroaryl (SO (1-) G8) 13) G3 = heteroaryl (SO (1-) G2) 14) G1 = heteroaryl (SO (1-) alkyl) 15) G1 = heteroaryl (SR (1-2) G2 16) G2 = heteroaryloxy (SO (1-) G3) 17) G2 = heteroaryloxy (SO (1-) G3) 18) G1 = heteroaryl (SO (1-) G2) 19) G8 = Hy<AN (1) N, RC (1), RA (4-5) C (1-2) N,BD (1-3) D, CH (1) +> (SO (1-) G7) 20) G8 = Ak (SO) / Cy (SO)
Due to Match Level Class Unlimited
40
Search in Lmarpat at Match Level Class Limited
Match level :1:CLASS 2:CLASS 3:CLASS Generic attributes :1: Saturation : Unsaturated Number of Carbon Atoms : less than 7 Number of Hetero Atoms : Exactly 1 Element Count :Node 1: Limited C,C5 N,N1 36 SEA SSS FUL
41
Search in Lmarpat at Match Level Class Unlimited
Match level :1:CLASS 2:CLASS 3:CLASS Generic attributes :1: Saturation : Unsaturated Number of Carbon Atoms : less than 7 Number of Hetero Atoms : Exactly 1 Element Count :Node 1: Limited C,C5 N,N1 56 SEA SSS FUL
42
SUMMARY Element Count(Limited, Unlimited)
43
N
O
Generic attributes :1
Saturation: Unsaturated
N°of Carbon Atoms : less than 7
N°of Hetero Atoms : Exactly 1
Element Count:Node 1:C,C5 N,N1
1) Atom 17 answers
2) Class Limited 30 answers
3) Class Unlimited 49 answers
1) Atom 24 answers
2) Class Limited 36 answers
3) Class Unlimited 56 answers
Group AGroup A Group BGroup B
44
Differences between Goup A and Group B
Class LimitedClass Limited
AN 111:232835 AN 110:173107 AN 110:154321 AN 110:57406 AN 109:129055AN 108:167322
AtomAtom
AN 111:232835 AN 111:176729 AN 110:173107 AN 110:154321 AN 110:57406 AN 109:129055AN 108:167322
Class UnlimitedClass Unlimited
AN 112:35299 AN 111:232835 AN 110:173107 AN 110:154321 AN 110:57406 AN 109:129055 AN 108:167322
45
The difference between the two groups is almost costant.
Six, of seven, are generated at Atom levelSix, of seven, are generated at Atom level
Then it is better, if possible , searching Marpat, to use Then it is better, if possible , searching Marpat, to use Generic Groups with element count, instead of drawing a Generic Groups with element count, instead of drawing a structure.structure.
46
Limited or Unlimited has no effect on Generic Groups
definitions
47
Match level :1:CLASS 2:CLASS 3:CLASS Generic attributes : 1: Saturation : Unsaturated Number of Carbon Atoms : less than 7 Number of Hetero Atoms : Exactly 1
LIMITEDLIMITED
73 SEA SSS FUL
Match level :1:CLASS 2:CLASS 3:CLASS Generic attributes : 1: Saturation : Unsaturated Number of Carbon Atoms : less than 7 Number of Hetero Atoms : Exactly 1
UNLIMITEDUNLIMITED
73 SEA SSS FUL
48
Due to the last search
The difference between this last searches and n°3, Group B, (Hy class unlimited), is:
1717
16 of 17 are again generated at Atom level, and always N is absent16 of 17 are again generated at Atom level, and always N is absent
49
Match level :1:CLASS 2:CLASS 3:CLASS ((LimitedLimited or or UnlimitedUnlimited)) 161 SEA SSS FUL
Search in Lmarpat at Match Level Class
50
Conclusions
It seems that when you have an element count, in any It seems that when you have an element count, in any way, the system creates a population on this basis. way, the system creates a population on this basis.
Then it extends the search, passing from Atom, to Class Then it extends the search, passing from Atom, to Class Limited, and to Class Unlimited, but the population is Limited, and to Class Unlimited, but the population is
always the same.always the same.
Searching in Marpat you should put your structure Searching in Marpat you should put your structure always at:always at:
CLASS, UNLIMITEDCLASS, UNLIMITED
51
Find patents in Marpat on the following structure. Rings are isolated.
S
S
N
N
N Have you found the EP313874?
Case Study (Class-Unlimited)
52
Case Study (Class-Unlimited)
S
S
N
NN
=> fil caplus=> EP313874/pnL1 1 EP313874/PN => fil marpatL2 HAS NO ANSWERS
53
Case Study (Class-Unlimited)=> l2 fullL4 198 SEA SSS FUL L2 => l1 and l4 1 L1L5 1 L1 AND L4 => d fhit
OO
NHO O
CHCH2
NHC
O
OMe
H
HO
S
OH
MeMe
HOG2
O
S56SG858G11
G1
G3
G8 = . . . .heterocycleheterocycle
54
Query
Atom
Class L
Class U
Hy<EC (3) C (2) O >
Hy<EC (3-5) C (1-2) O >
Hy<EC (3-5) C (1-2) Q >Hy
Write a correct string for each level
55
Hy<EC (1-6) C (0-) N (0-) O (0-) S (0-) Se (0-) Te RC (1-)>
Se
Si2-
P+
N
NH NHC
N
N
NN
Yes
Yes
No
NoNo
Yes
No
Yes
Searching at Level Class Limited with the following string:
Which of the following structures are retreived?
56
Query
Atom
Class L
Class U
Hy<EC (3) C (2) O >
Hy<EC (3-5) C (1-2) Q >
Hy
Write a correct string for each level
Q Q
57
Precision Tools
If you draw in your query a specific group (i.e. pyridine), also at If you draw in your query a specific group (i.e. pyridine), also at Class Level, you find Class Level, you find onlyonly Generic Groups which specifically Generic Groups which specifically encompass your designed group (i.e. … a heterocycle with 1 N …) encompass your designed group (i.e. … a heterocycle with 1 N …) at Match Level Class Limited.at Match Level Class Limited.
You find also Generic Groups with no definitions if you use, for You find also Generic Groups with no definitions if you use, for pyridine ring, the Match Level Class Unlimited.pyridine ring, the Match Level Class Unlimited.
But you always miss all structures for which pyridine is not But you always miss all structures for which pyridine is not allowedallowed.
58
CH
CHN
CHCH2
CH2Me
Cl
Ak Hy X
Cy
Precision Tools
59
CH
CHN
CHCH2
CH2Me
Cl
Hy* limited finds Hys which encompass specifically the pyridine ring
Hy* unlimited finds also Hy or Cy without specifications
Precision Tools (Class Level)
60
Searching Structures in Marpat (connected)
3737 SEA SSS FUL
N
Ak Hy
61
Searching Structures in Marpat (connected)
MeC
OCH
COH
O G1
G5
G4
G1 = . . . pyridylpyridyl G4 = . . heteroaryl <containing 6-10 C>heteroaryl <containing 6-10 C>
62
Searching Structures in Marpat(disconnected)
=> fil lmarpat
106106 SEA SSS FUL SEA SSS FUL
N
Ak Hy
63
G1 = 13 / 19 / 6868G4 = . . . alkyl <containing 1-5 C> alkyl <containing 1-5 C> G8 = . . .alkyl <containing 1-5 C> alkyl <containing 1-5 C>
N
N
G1
G8G8
G8G8
G9
G11
13G5 G4
G4G4 19
G5 G4
G4
G4
68N
G4 G4
G4
G4
Searching Structures in Marpat(disconnected)
64
System Limits
65
STN Express assignment Changes to consider to help the search run within system limits
Match level class for all chain atoms
Use match level class only on the parts of the molecule where you want to match specific atoms or generic groups in the database
Match level atom for : Hy, Cb, Cy All ring atoms
Change match levels to atom where you want to match only against specific atoms, not generic groups, in the database
Restrict generic group definitions wherever possible, e.g., monocyclic Hy is more restrictive than Hy.
Exact/normalized bonds Change to single exact and/or double exact if desired substitution can lead to only this type of bond
Ring Systems are isolated or embedded
Isolate ring systems where embedded ring systems are not desired
System Limits
66
Large Queries There is a limit on the size of the query that STN can search. This may happen if the structure query contains:
Variable groups with many repetitions.
Many G-groups with many definitions.
System Limits
67
If the query contains Consider the following:
Replace hetero atoms with Q or X
G1 = C Q X
Carbon chains of various lengths Replace with Ak and add
Non-hydrogen attachment to block further substitution Element count to restrict carbon count
G2 = OH SH MeO EtO n-PrO i-PrO n-BuO i-BuO t-BuO s-BuO
G2=OH SH O-AK (non-H att E1, Element Count 1-4 C)
A G-group with a long list of specific heteroatoms
G groups with many options Replace G-croup with A. Add node characteristic of ring/chain if necessary to meet requirements
System Limits
69
Structures with Invalid Ring/Chain Bonds Ring/chain nodes may be used in MARPAT queries;
Ring/chain bonds may not.
System Limits
70
Marpat, CAPlus, Registry
71
In this examples we analyze the interactions among the Files:
REGISTRY
(H)CAPLUS
MARPAT
Marpat, CAPlus, Registry
72
Registry CAPlus Marpat
The basic starting point of this kind of searches is that also in The basic starting point of this kind of searches is that also in patents containing Markush structures, patents containing Markush structures, at least one example with at least one example with a compound must be presenta compound must be present
73
Registry CAPlus Marpat
I.I. Then you can collect in Registry a broad class of compounds Then you can collect in Registry a broad class of compounds focused on the main structural aspects reported in the focused on the main structural aspects reported in the examplified compound.examplified compound.
II.II. Search this set in CAPlus (up to 300000 RNs in one item) and Search this set in CAPlus (up to 300000 RNs in one item) and isolate the patents present in Marpat. isolate the patents present in Marpat.
III.III. That patents set is the subset on which run a broad That patents set is the subset on which run a broad substructure search in Marpat (you can transfer up to 10000 substructure search in Marpat (you can transfer up to 10000 patents in one item)patents in one item)
74
Find patents in Marpat on the following structure. Rings are isolated.
S
S
N
N
N Find the EP313874
Case Study (Reg-CA-Marpat)
75
Case Study (Reg-CA-Marpat)
Searching this structure at level class Searching this structure at level class limited, in Marpat, you get 41 patents limited, in Marpat, you get 41 patents and and EP313874 is not present.EP313874 is not present.
S
S
N
NN
76
Case Study (Reg-CA-Marpat)
Searching this structure at level class Searching this structure at level class unlimited, in Marpat, you get 198 patents and unlimited, in Marpat, you get 198 patents and EP313874 is present.EP313874 is present.
S
S
N
NN
77
Case Study (Reg-CA-Marpat)
=> fil reg=> fil reg => (c6-c10/ea or c6-c9/ea or c6-c8/ea or c5-c10/ea or c5-c9/ea or c5-c8/ea)=> (c6-c10/ea or c6-c9/ea or c6-c8/ea or c5-c10/ea or c5-c9/ea or c5-c8/ea)L1 5012 (C6-C10/EA OR C6-C9/EA OR C6-C8/EA OR C5-C10/EA OR . . . . .L1 5012 (C6-C10/EA OR C6-C9/EA OR C6-C8/EA OR C5-C10/EA OR . . . . .
You can collect in Registry a broad class of compounds focused You can collect in Registry a broad class of compounds focused on the main structural aspects reported in the examplified on the main structural aspects reported in the examplified compoundcompound
78
Case Study (Reg-CA-Marpat)
Search this set in CAPlus (up to 300000 RNs in one item) and Search this set in CAPlus (up to 300000 RNs in one item) and isolate the patents present in Marpat.isolate the patents present in Marpat.
=> fil caplus=> fil caplus => EP313874/pn=> EP313874/pnL2 1 EP313874/PNL2 1 EP313874/PN => l1 and marpat/os=> l1 and marpat/osL3 79 L1 AND MARPAT/OSL3 79 L1 AND MARPAT/OS
79
Case Study (Reg-CA-Marpat)
That patents set is the subset on which run a broad substructure That patents set is the subset on which run a broad substructure search in Marpat (you can transfer up to 10000 patents in one search in Marpat (you can transfer up to 10000 patents in one item)item)
=> fil marpat => fil marpat => l3=> l3L4 79 L3 L4 79 L3 => => Uploading C:\STNEXP\Queries\registrycaplusmarpat.strUploading C:\STNEXP\Queries\registrycaplusmarpat.strL5 STRUCTURE UPLOADEDL5 STRUCTURE UPLOADED
80
Case Study (Reg-CA-Marpat)
That patents set is the subset on which run a broad substructure That patents set is the subset on which run a broad substructure search in Marpat (you can transfer up to 10000 patents in one search in Marpat (you can transfer up to 10000 patents in one item)item)
S
S
Hy
Class Level UnlimitedClass Level Unlimited
81
Case Study (Reg-CA-Marpat)
That patents set is the subset on which run a broad substructure That patents set is the subset on which run a broad substructure search in Marpat (you can transfer up to 10000 patents in one search in Marpat (you can transfer up to 10000 patents in one item)item)
=> l5 full subset=l4=> l5 full subset=l4L7 13 SEA SUB=L4 SSS FUL L5L7 13 SEA SUB=L4 SSS FUL L5 => fil caplus=> fil caplus => l2 and l7=> l2 and l7L8 1 L2 AND L7L8 1 L2 AND L7
82
Search Question:Find patents claiming the use of the Zr complexes.
These complexes are used in olefines polymerization.
Case Study (Reg-CA-Marpat)
83
=> fil reg => zr/relL1 30804 ZR/REL => b4/pgL2 382484 B4/PG => l2 and ti/elsL3 262178 L2 AND TI/ELS => l2 not l3L4 120306 L2 NOT L3
Case Study (Reg-CA-Marpat)
84
=> fil caplus => l1(l)(?olefi? or ?ethen? or ?ethyle? or ?propyle? or ?propen?)(l)?polym?L5 5194 L1(L)(?OLEFI? OR ?ETHEN? OR ?ETHYLE? OR . . => l5 and p/dtL6 3112 L5 AND P/DT
Case Study (Reg-CA-Marpat)
ClZr
Cl
C
C C
C
C
C
CH
CH
CH
CH
-4+
-
-
-
85
=> l3 and marpat/osL7 9670 L3 AND MARPAT/OS => l4 and marpat/osL8 5224 L4 AND MARPAT/OS => fil marpat => l7 or l8L9 12604 L7 OR L8
Case Study (Reg-CA-Marpat)
86
=> Uploading C:\STNEXP\Queries\Zr1.str ring nodes :1 2 3 ring bonds :1-2 1-3 exact/norm bonds :1-2 1-3 Match level :1:CLASS 2:CLASS 3:CLASSUNLIMITED L10 STRUCTURE UPLOADED
=> l10 full subset=l9L12 5851 SEA SUB=L9 SSS FUL L10
Case Study (Reg-CA-Marpat)
M
A
A
87
=>
Uploading C:\STNEXP\Queries\Zr2.str
chain nodes :
4
ring nodes :
1 2 3
ring bonds :
1-2 2-3
exact/norm bonds :
1-2 2-3
Match level :
1:CLASS 2:CLASS 3:CLASS 4:Atom4:Atom
UNLIMITED
L13 STRUCTURE UPLOADED
=> l13 full subset=l12
L15 2989 SEA SUB=L12 SSS FUL L13
Case Study (Reg-CA-Marpat)
A
M
A
Zr
88
=> fil caplus => l15 and (?olefi? or ?ethen? or ?ethyle? or ?propyle? or ?propen?)(l)?polym?L16 2464 L15 AND (?OLEFI? OR ?ETHEN? OR . . . => l16 not l6L17 1007 L16 NOT L6
G14 = Ti / Zr / Hf
Case Study (Reg-CA-Marpat)
6G1-C
G4G5
G3
G2G11
G11
G12
39+4M
-C
H
HH
H
-C
H
HH
H
Si MeMe
-Cl
G11 G13 G14
89
Marpat, CAPlus, Registry(Marpat results analysis)
90
Search Question:
Find patents claiming the use of the following Copper complexes as dyes.
Case Study (Reg-CA-Marpat)
91
NACu
A
N N
N
A
A
A = Any atom except Hydrogen
The bonds are all undefined
Case Study (Reg-CA-Marpat)
92
A very general search is run, using
dictionary terms, in File Registry.
Structures are searched containing:
Copper in a ring system
The ring system must have:
4 or more N C atoms 8 or more rings
Case Study (Reg-CA-Marpat)
93
=> cu/rel(s)>=4 n/rel(s)c/rel(s)nrrs=>8
L1 25265 CU/REL(S)>=4 N/REL(S)C/REL
(S)NRRS=>8
Case Study (Reg-CA-Marpat)
94
In File CAPlus are searched patents, concerning dyes, in which one or more of the previous structures are claimed.
Case Study (Reg-CA-Marpat)
95
=> fil caplus
=> l1 and dye? and p/dt
L2 2946 L1 AND DYE? AND P/DT
Case Study (Reg-CA-Marpat)
96
=> d hitstr
CuN
N
N
NN
N
N
N2+-
-
SO3-D13
Na+3
Case Study (Reg-CA-Marpat)
97
Marpat is searched by structure (the only available).
The search is done in two steps:
1) All the desired structures containing a complexed metal (Class level) are isolated.
2) On this set a refinement is done for Copper
Case Study (Reg-CA-Marpat)
98
=> fil marpat
=> Uploading C:\Program Files\Stnexp\Queries\k1.str
L3 STRUCTURE UPLOADED
Case Study (Reg-CA-Marpat)
99
Case Study (Reg-CA-Marpat)
100
Match level :
1:Atom 2:Atom 3:Atom 4:CLASS 6:Atom 7:Atom 8:Atom 9:Atom 10:Atom 11:Atom 12:Atom 13:Atom 14:Atom 15:Atom 16:Atom 17:Atom 18:Atom 19:Atom 20:Atom 21:Atom 22:Atom 23:Atom 24:Atom 25:Atom 26:Atom
Case Study (Reg-CA-Marpat)
101
=> l3 full
L4 1628 SEA SSS FUL L3
=>
Uploading C:\Program Files\Stnexp\Queries\k2.str
L5 STRUCTURE UPLOADED
Case Study (Reg-CA-Marpat)
102
Case Study (Reg-CA-Marpat)
103
chain nodes :
6
ring nodes :
1 2 3 4
ring bonds :
1-2 1-3 1-4
exact/norm bonds :
1-2 1-3 1-4
Match level :
1:Atom,2:Atom,3:Atom,4:CLASS,6:Atom
Case Study (Reg-CA-Marpat)
104
=> l5 full subset=l4
L6 1002 SEA SUB=L4 SSS FUL L5
=> fil caplus
=> l6 and dye?
L7 436 L6 AND DYE?
=> l7 not l2
L8 115 L7 NOT L2
Case Study (Marpat-CA-Reg)
105
At the end of this first part there
are 115 patents, due to searching
Marpat, on the matter of interest,
and not retreived in Registry Caplus
search.
Marpat, CAPlus, Registry
106
At this point it is interesting to
have a look at Markush structures,
in Marpat, for which those 115
patents were selected.
They all have the same kind of
structures, as the following:
Marpat, CAPlus, Registry
107
N-N
N -N
G1
G1
G1
G1
G2
G2
G2
G2G2
G2
G2
G2
G5
G7
G5 = metal ion (+2) / 86G7 = Cu / Zn / Mg / Co / Ni / Fe
Marpat, CAPlus, Registry
108
The basic reason for missing thosepatents in Registry, CAPlus is:
In the 115 patents the searched Cu
complexes are claimed but not
described. So there is no indexing
for the searched RNs, coming from
Registry, in CAPlus.
Marpat, CAPlus, Registry
109
Now the first question is:
Is it possible to isolate in the 115
set, patents describing the required
complexes, but with metals not Cu?
Marpat, CAPlus, Registry
110
Search for similar complexes
Marpat, CAPlus, Registry
111
Summary of the previous search
FILE 'REGISTRY' ENTERED
L1 25296 CU/REL(S)>=4 N/REL(S)C/REL(S)NRRS=>8
FILE 'CAPLUS' ENTERED
L2 2950 L1 AND DYE? AND P/DT
FILE 'MARPAT' ENTERED
L3 STR
L4 1628 SEA FILE=MARPAT SSS FUL L3
L7 STR
L8 1002 SEA FILE=MARPAT SUB=L4 SSS FUL L7
Marpat, CAPlus, Registry
112
=> l8 and dye?
L9 436 L8 AND DYE?
=> l9 not l2
L10 115 L9 NOT L2
=> sel rn
SmartSELECT INITIATED
New TRANSFER and ANALYZE Commands Now Available
See HELP TRANSFER and HELP ANALYZE for Details
L11 SEL L10 1- RN : 1140 TERMS
Marpat, CAPlus, Registry
113
=> fil reg
=> l11 and m/rel(s)>=4 n/rel(s)c/rel(s)nrrs=>8
L13 192 L12 AND M/REL(S)>=4 N/REL(S)C/REL. .
=> fil caplus
=> l10 and l13
13596 L13
L18 52 L10 AND L13
=> l10 not l18
L19 63 L10 NOT L18 63 patents remaining
Marpat, CAPlus, Registry
114
=> d l18 hitstr . . .
Me
Me
Me
Me
S
N
N
ZnNN
N
N
N
N
S
S
S
-2+
-
PAGE 1-A
Marpat, CAPlus, Registry
115
Ph
Ph
CF3
CF3
F3C
CF3
OV
N
N
NN
NN
N N
O
O
C
C
R
2+
-
-
PAGE 1-A
Marpat, CAPlus, Registry
116
CO2-
CO2-
CO2-
CO2-
-O2C
-O2C
-O2C
-O2C
NNFe
N
N
N
N
N
N-
2+
-H+8
Marpat, CAPlus, Registry
117
Another question is:
Is it possible that someone claimed
the simultaneous presence of a metal
and a ligand for making a dye?
Not considering any pre-formed
complex between metal and ligand?
In order to analyze these points the
next search starts from the last 63
patents set.
Marpat, CAPlus, Registry
118
Search for derivatives
Marpat, CAPlus, Registry
119
FILE 'CAPLUS' ENTERED
L13 63 L8 NOT L12
=> sel rn
SmartSELECT INITIATED
L14 SEL L13 1- RN : 624 TERMS
Marpat, CAPlus, Registry
120
=> fil reg
=> l14 and >=4 n/rel(s)c/rel(s)nrrs>=5
L18 35 L17 AND >=4 N/REL(S). . . .
=> l14 and m/els not (m/rel or (a1 or
a2)/pg)
L26 14 L25 AND M/ELS NOT (M/REL OR . .
Searching for the ligand
Searching for the metal
Marpat, CAPlus, Registry
121
=> fil caplus
=> l13 and l18 and l26
8364 L18
1188068 L26
L27 2 L13 AND L18 AND L26
=> l13 not l27
L28 61 L13 NOT L27
61 patents remaining
Marpat, CAPlus, Registry
122
=> d L27 hitstr 1-2
L27 ANSWER 1 OF 2 CAPLUS COPYRIGHT 2002 ACS
IT 574-93-6D, Phthalocyanine, derivs. 7429-90-5D, Aluminum,
phthalocyanine deriv. complexes, uses 7440-20-2D, Scandium,
phthalocyanine deriv. complexes, uses 7440-32-6D, Titanium,
phthalocyanine deriv. complexes, uses 7440-55-3D, Gallium,
phthalocyanine deriv. complexes, uses 7440-66-6D, Zinc,
phthalocyanine deriv. complexes, uses
NH
NHN
N
NN
N
N
RN 7429-90-5 CAPLUS CN Aluminum (8CI, 9CI) (CA INDEX NAME) RN 7440-20-2 CAPLUS CN Scandium (8CI, 9CI) (CA INDEX NAME)
. . . . . . . . . . . . . . .
574-93-6
Marpat, CAPlus, Registry
123
L27 ANSWER 2 OF 2 CAPLUS
IT 7446-70-0, Aluminum chloride,
Al ClCl
Cl
IT 23627-89-6DP
NH
NHN
N
NN
N
N
Marpat, CAPlus, Registry
124
The next search starts considering
only the 61 remaining patents.
Marpat, CAPlus, Registry
125
L28 61 L13 NOT L27
=> sel rn
SmartSELECT INITIATED
New TRANSFER and ANALYZE Commands Now Available
See HELP TRANSFER and HELP ANALYZE for Details
L29 SEL L28 1- RN : 618 TERMS
Marpat, CAPlus, Registry
126
=> fil reg
=> l29 and >=4 n/rel(s)c/rel(s)nrrs>=5
L31 35 L30 AND >=4 N/REL(S)C/REL. . .
=> fil caplus
=> l28 and l31/d
2251 L31/D
L33 6 L28 AND L31/D
=> l28 not l33
L35 55 L28 NOT L33 55 patents remaining
Searching for the ligand
Marpat, CAPlus, Registry
127
=> d L33 hitstr l33. . . L33 ANSWER 1 OF 6 CAPLUS COPYRIGHT 2002 ACSIT 917-23-7DP, . . .
Ph
Ph
Ph
PhNH
N
N
NH
Marpat, CAPlus, Registry
128
IT 574-93-6D, Phthalocyanine, derivs., metal complexes. . .
NH
NHN
N
NN
N
N
Marpat, CAPlus, Registry
129
In these last two searches for derivatives
only 8 patents have been found.
But in other cases (i.e. complexes used as
catalysts) this kind of searches collect many more results.
Marpat, CAPlus, Registry
130
The last 55 have not any peculiar
indexing. So it is not possible to
look a bit in depth in the patents.
But they have in Marpat the reported
structure, because the searched
complexes are mentioned in the
patents.
In the following slides one of the
55 is reported.
Marpat, CAPlus, Registry
131
AB A reactive dye mixt. of at least 2 dyes comprises I (X1, X2 = H, SO3H; Y1, Y2 = vinyl or vinyl-generating group under alk. conditions) and at least one addnl. reactive dye selected from a monoazo pyrazole dye, a mono- or disazo dye, a monoazo pyridone dye, a monoazo naphthyl dye, a disazo aminonaphthyl dye, a formazan dye, an azo acetoacetanilide dye, an azobenzene-based disazo dye, a naphthalimide or azo naphthalenetriazole dye, a metala metal phthalocyanine dyephthalocyanine dye, or a triphendioxazine dye. Incorporation of I improves the fastness of the dye mixt. Examples were given for dyeing of cotton.
NH2 NNN
N OH
HO3S
S
SO3H
O
2X1
SO2Y221YX
I
Marpat, CAPlus, Registry
132
IT Reactive dyes (reactive dye mixts. for application to cotton)IT Reactive dyeing (reactive dye mixts. for application to cotton in)IT Reactive azo dyes (vinyl sulfone; reactive dye mixts. for application to cotton)IT 215674-60-5 314739-43-0 314739-44-1 RL: TEM (Technical or engineered material use); USES (Uses) (dye; for reactive dyeing of cotton)IT 23741-82-4 55909-92-7 68189-39-9 86293-57-4 133608-49-8 186609-01-8 314739-42-9 RL: TEM (Technical or engineered material use); USES (Uses) (dye; in reactive dye mixts. for application to cotton)IT 314739-40-7 RL: TEM (Technical or engineered material use); USES (Uses) (navy blue mixt.; reactive dye mixts. for application to cotton)
Marpat, CAPlus, Registry
133
Casreact Registry, CAPlus, Marpat
134
Search patents for the following reaction
Casreact Registry, CAPlus, Marpat
135
NH
O
R
N
N
+
R
R
Casreact Registry, CAPlus, Marpat
136
CasreactCasreact
chain nodes :2 3 4 6 10 12 ring nodes :1 5 9 11 chain bonds :1-2 3-4 4-5 4-6 9-10 10-11 10-12 exact/norm bonds :4-6 9-10 exact bonds :1-2 3-4 4-5 10-11 10-12 fragments assigned product role: containing 9fragments assigned reactant/reagent role: containing 1, containing 3reaction site bonds:1-2:CC 4-6:CC 9-10:CC node mappings:1:9 5:11
Casreact Registry, CAPlus, Marpat
137
CasreactCasreact
=> fil casreactL1 STRUCTURE UPLOADED=> l1 fullL3 34 SEA SSS FUL L1 ( 204 REACTIONS)=> l3 and p/dt 67301 P/DTL4 6 L3 AND P/DT (6 patents in Casreact)
Casreact Registry, CAPlus, Marpat
138
Registry, CAPlus StrategyRegistry, CAPlus Strategy
N
Ak
N
H
O
Ak
PREP/RL RCT/RL RCT/RL
AND AND
Casreact Registry, CAPlus, Marpat
139
Registry, CAPlusRegistry, CAPlus
=> fil reg => c5n/eas and nc=1 and nrs=>2L1 2031164 C5N/EAS AND NC=1 AND NRS=>2 => Uploading C:\Program Files\stnexp\Queries\. . . . .L2 STRUCTURE UPLOADED => dL2 HAS NO ANSWERSL2 STR
N
Ak
Casreact Registry, CAPlus, Marpat
140
Registry, CAPlus
=> l2 full subset=l1FULL SUBSET SEARCH INITIATED 10:50:17FULL SUBSET SCREEN SEARCH COMPLETED - 269852 TO ITERATE 100.0% PROCESSED 269852 ITERATIONS 1323 ANSWERSSEARCH TIME: 00.00.07 L4 1323 SEA SUB=L1 SSS FUL L2 (product)
Casreact Registry, CAPlus, Marpat
141
Registry, CAPlus=> fil reg => c5n/eas and nc=1 and nrs=1 and c<19L1 388182 C5N/EAS AND NC=1 AND NRS=1 AND C<19 => Uploading C:\Program Files\stnexp\Queries\. . . . . Connectivity :1:2 E exact RC ring/chain 2:2 M minimum RC ring/chain 3:2 E exact RC ring/chain 4:2 E exact RC ring/chain 6:2 E exact RC ring/chain
Casreact Registry, CAPlus, Marpat
142
Registry, CAPlus
=> l2 full subset=l1FULL SUBSET SEARCH INITIATED 14:35:07FULL SUBSET SCREEN SEARCH COMPLETED - 388182 TO ITERATE 100.0% PROCESSED 388182 ITERATIONS 1933 ANSWERSSEARCH TIME: 00.00.03 L4 1933 SEA SUB=L1 SSS FUL L2 (reactant 1)
=> l2 sample subset=l1PROJECTIONS (WITHIN SPECIFIED SUBSET):ONLINE **INCOMPLETE**PROJECT ITERATIONS (WITHIN SPECIFIED SUBSET):384124 TO 400876PROJECT ANSWERS (WITHIN SPECIFIED SUBSET): 1704 TO 3006 L3 6 SEA SUB=L1 SSS SAM L2
Casreact Registry, CAPlus, Marpat
143
Registry, CAPlus
=> fil reg => c6/eas and nc=1 and nrs=1 and c<=25 and 1-3/o L1 1618381 C6/EAS AND NC=1 AND NRS=1 AND C<=25 AND 1-3/O
Casreact Registry, CAPlus, Marpat
144
Registry, CAPlus
Connectivity :9:1 E exact RC ring/chain Match level :1:Atom 2:Atom 3:Atom 4:Atom 5:Atom 6:Atom 7:CLASS 8:CLASS 9:CLASS L2 STRUCTURE UPLOADED
=> l2 full subset=l1
L4 23932 SEA SUB=L1 SSS FUL L2 (reactant 2)
Casreact Registry, CAPlus, Marpat
145
Registry, CAPlus
=> fil caplus=> l11/prep and l7/rct and l4/rct and p/dtL12 7 L11/PREP AND L7/RCT AND L4/RCT AND P/DT
(7 patents in Registry-CAPLus)
Casreact Registry, CAPlus, Marpat
146
Marpat, Registry, CAPlus StrategyMarpat, Registry, CAPlus Strategy
N
Ak
N
HO
Ak
CLASS RCT/RL RCT/RL
AND AND
Casreact Registry, CAPlus, Marpat
147
Marpat, Registry, CAPlus StrategyMarpat, Registry, CAPlus Strategy
Match level :1:CLASS 2:CLASS 3:CLASS 4:CLASS 5:CLASS 6:CLASS 7:CLASS 8:CLASS 9:CLASS 10:CLASS 11:CLASS 12:CLASS 13:CLASS 14:CLASS L1 STRUCTURE UPLOADED
Casreact Registry, CAPlus, Marpat
148
=> l1FULL FILE PROJECTIONS: ONLINE **INCOMPLETE** BATCH **COMPLETE**PROJECTED ITERATIONS: 83943 TO 89777PROJECTED ANSWERS: 1399 TO 2595 L2 23 SEA SSS SAM L1 => batchENTER QUERY L# FOR BATCH REQUEST OR (END):l1ENTER BATCH REQUEST NAME OR (END):fedipromar/bfedipromar/bENTER TYPE OF SEARCH (SSS) OR CSS:.ENTER SCOPE OF SEARCH (FULL) OR RANGE:.QUERY L1 HAS BEEN SAVED AS BATCH REQUEST 'FEDIPROMAR/B'
Marpat, Registry, CAPlus StrategyMarpat, Registry, CAPlus Strategy
Casreact Registry, CAPlus, Marpat
149
Marpat, Registry, CAPlus StrategyMarpat, Registry, CAPlus Strategy
=> fil marpat=> d savNAME CREATED NOTES/TITLE-------------- ----------- ------------------------------------FEDIPROMAR/AFEDIPROMAR/A 02 OCT 2003 1851 ANSWERS IN FILE MARPAT => act fedipromar/aL1 STRL2 1851 SEA FILE=MARPAT SSS FUL L1 => fil caplus=> l2L14 1851 L2
=> l14 and (l5/rct and l8/rct) L24 36 L14 AND (L5/RCT AND L8/RCT) (36 patents in Marpat-Registry-CAPLus)
Casreact Registry, CAPlus, Marpat
150
Only from MarpatOnly from Marpat 32 patents 32 patents TI Preparation of 2,4-pyrimidinediamines as IgE and/or IgG receptor modulators for treatment of allergic diseases, inflammatory conditions, and tissue destruction IT 99-03-6, 3-Methylcarbonylaniline 110-89-4, Piperidine, reactions RL: RCT (Reactant);
RN 99-03-6 CAPLUS CN Ethanone, 1-(3-aminophenyl)- (9CI) (CA INDEX NAME)
AcH2N
RN 110-89-4 CAPLUS CN Piperidine (7CI, 8CI, 9CI) (CA INDEX NAME)
NH
Casreact Registry, CAPlus, Marpat
151
Only from CAPLusOnly from CAPLus 3 patents 3 patents TI Preparation and effect of triazaspiro[5.5]undecane derivatives as active ingredients in remedy for inflammatory diseases IT 342910-76-3P RL: PREP (Preparation);
Bu-n
i-Bu
Me
NO
ONH
N CHO
O
IT 342395-11-3 RL: RCT (Reactant)
Bu-n
i-BuN
O
ONH
NH
IT 2879-20-1 RL: RCT (Reactant)
Ac O
O
Casreact Registry, CAPlus, Marpat
152
Only from CASREACTOnly from CASREACT 5 patents 5 patents
RX(52) OF 107 - 2 STEPS
Ac
NH O MeCHNN
NH O2. 1H-Imidazole, SOCl2
REF: U.S., 4792561, 20 Dec 1988
Casreact Registry, CAPlus, Marpat
153
Derwent Chemistry Resource
154
Derwent Chemistry Resource
• Specific compound registry for DWPI
– Chemical structure and related substance data
– Greater ease-of-use for chemical searchers
– DCR Numbers link to DWPI (subscribers and not)
155
DCR Coverage• B,C,E Basic Patents
• Derwent Update 199916 onwards
• Japan not included
Derwent Chemistry Resource
156
Online availability• Fully functional and seamless on STN• Structures included on Questel.Orbit• Available through Dialog-Link• Available to all Derwent Users• Seamless segment of WPIDS, WPINDEX and WPIX
Derwent Chemistry Resource
157
Why use DCR?• Unique answers in comparison to CAS• Supplement your CAS Registry search with extra DCR
answers• Current awareness SDIs
Derwent Chemistry Resource
158
DCR Record
159
ACCESSION NUMBER: DCR-95341 DERWENT CHEM.RES.NO.: 95341-0-0-0 PREF. CHEMICAL NAME: FLUNITRAZEPAM SYSTEMATIC NAME: 5-(2-Fluoro-phenyl)-1-methyl-7-nitro-1,3-dihydro- benzo[e][1,4]diazepin-2-one SYNONYM: DARKENE; FLUNIPAM; FLUNITRAX; FLUNITRAX-2; FLUNITRAZEPAM; FLUNITRAZEPAMUM; FLUSERIN; FNZ; HIPNOSEDON; HYPNODORM; HYPNOSEDON; ILMAN; LIBELIUS; NARCOZEP; NILIUM; NORIEL; PRIMUM; RO-5-4200; ROHIPNOL; ROHPINOL; ROHYPNAL; ROHYPNOL; ROHYPOL; ROIPNOL; SEDEX; SILECE; SYLASE; SYLECE; VALSERA; VULBEGAL
N
N
N+
F
O
O
O-
MOLECULAR FORMULA: C16 H12 F N3 O3 STANDARD MOL. FORMULA:C16 H12 F N3 O3 *1; TYPE *1; TOTAL *1 MOLECULAR WEIGHT: 313.2907 RING INDEX NUMBER: 01829 DERWENT COMPOUND NO.: R07391 CLASSIFICATION CODE: BENZODIAZEPINES SMILES STRING: CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-] ISOSMILES STRING: CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)[N+](=O)[O-]
DCR Number is the link to DWPI
“Derwent Compound Number” is the compound number for this substance
Chemical structures are searchable in STN-CAS format
Synonyms
160
Crossover to DWPI
=> s flunitrazepam/cn L1 1 FLUNITRAZEPAM/CN => s l1/dcr L2 2 L1/DCR => d an kw L2 ANSWER 1 OF 2 WPIDS COPYRIGHT 2000 DERWENT INFORMATION LTD AN 2000-053026 [04] WPIDS KW [1] 18536-0-0-0 CL USE; 90767-0-0-0 CL; 95341-0-0-0 CL; 90767-0-0-0 USE; 95341-0-0-0 USE; 104192-0-0-0 CL USE; 104188-0-0-0 CL USE
1. Search in DCR - e.g. by Compound name
3. Display the DWPI records - DCR Numbers are indexed in the KW field
2. Crossover from DCR to DWPI - to retrieve patent records
161
Derwent Chemistry Resource Number Format:
00000000-00-00-0000000000-00-00-00
0000000000000000 1-8 figure sequential number1-8 figure sequential number
0000 First suffix for stereisomersFirst suffix for stereisomers
0000 Second suffix for saltsSecond suffix for salts
0000 Third suffix for other cases (isotopes, . . . .)Third suffix for other cases (isotopes, . . . .)
162
=> 465-?/dcse
L14 23 465-?/DCSE
=> d dcse str 1-5
163
N
O
O
N
DCSE 465-00-0-0
164
C*
N
O
O
N
DCSE 465-1717-0-0
165
=> 465-1-?/dcseL1 6 465-1-?/DCSE => d 1,2 dcse str
166
C*
N
C*O
O
N
C*
C*
DCSE 465-1-66-0 CM 1 ClCl CM 2
167
C*
N
C*O
O
N
C*
C*
DCSE 465-1-55-0
CM 1 BrBr
CM 2
168
List of Search fields...
169
Derwent Chemistry Resource Search fields
Search Code Definition AN.S Derwent Chemistry Resource Accession Number, DCR Segment CC Classification Code (Substance Descriptor) CMF (FRACMF) Component Molecular Formula CMT Comment CN Chemical Name (Preferred and synonym name) CN.P Chemical Name, Preferred CN.S Chemical Name, Systematic CNS Chemical Name Segment (from CN.P, CN.S, SY) DCSE Derwent Chemistry Resource Number, DCR Segment EDCR Entry Date Derwent Chemistry Resource ELS Element Symbol ELS.CNT Element Symbol, Count MF Molecular Formula MW Molecular Weight NC Number of Components NFRAG Number of Fragments SDCN Structure Segment Derwent Compound Number SDRN Structure Segment Derwent Registry Number SMF Standardized Molecular Formula SRIN Structure Segment Ring Index Number STR Chemical Structure Display SY Synonym Name UPCR Update Date Derwent Chemistry Resource UPWX Update Date WPI Cross Reference
170
Related DWPI Search fields...
171
DWPI search fields which relate to DCR indexing
Search Code Definition DCN Derwent Compound Number (Merged Markush Service cross-reference) DCR Derwent Chemistry Resource Accession Number, bibliographic segment DCRE Derwent chemistry resource number, bibliographic segment DRN Derwent registry number FA Field Availability (including DCN) FAS Field Availability Supplementary (New Content fields, including KW) KW Keyword Indexing (including DCR numbers) M0-M6 Chemical codes (fragmentation codes, DRN, DCN, RIN) RIN Ring index number UPKW Update Date Keyword Indexing (including DCR indexing) UPTX Update Date Text Data (all New Content fields, including KW)
172
Display Formats...
173
DCR Predefined display formats
Display Format Definition ALL (MAX, FULL)
AN.S, DCSE, CN.P, CN.S, SY, STR, CMT, MF, SMF, MW, SRIN, SDCN, SDRN, SMIL, ISMI
IALL
ALL, indented with text labels
SCAN
CN.P, CN.S, MF, STR (random display without answer numbers)
STD (default) (IDE)
AN.S, DCSE, CN.P, CN.S, SY, STR, SCR, CMT, MF
ISTD
STD, indented with text labels
TRIAL (TRI, SAMPLE)
AN.S, CN.P, CN.S, MF, STR
174
Structure Searching
• Use STN Express• Standard query format• Access WPINDEX, WPIDS or WPIX• Upload structure query• Search the query in DCR• Crossover the DCR hits to DWPI
175
• Search Options
– Substructure (Sample)
– Substructure (SSS)
– Closed Substructure (CSS)
– Family (FAM)
– Exact (EXA)
• SSS Sample is the default
Structure Searching
176
Prepare the structure query using “Standard Format” in STN Express
177
=> file wpindex=> Uploading C:\. . .\Stnexp\Queries\quinoline.str
L1 STRUCTURE UPLOADED => dL1 HAS NO ANSWERSL1 STR
CH
CHN
178
=> l1
SAMPLE SEARCH INITIATED 11:55:54SAMPLE SCREEN SEARCH COMPLETED - 786 TO ITERATE 100.0% PROCESSED 786 ITERATIONS INCOMPLETE SEARCH (SYSTEM LIMIT EXCEEDED)SEARCH TIME: 00.00.05 FULL FILE PROJECTIONS: ONLINE **COMPLETE** BATCH **COMPLETE**PROJECTED ITERATIONS: 7032 TO 8688PROJECTED ANSWERS: 3461 TO 4659 L2 50 SEA SSS SAM L1
179
=> l1 fullFULL SEARCH INITIATED 11:56:21FULL SCREEN SEARCH COMPLETED -7074 TO ITERATE 100.0% PROCESSED 7074 ITERATIONSSEARCH TIME: 00.00.08 L3 3130 SEA SSS FUL L1
180
=> d 10 all L3 ANSWER 10 OF 3130 WPINDEX (C) 2002 THOMSON
AN.S DCR-521710
DCSEDCSE 521710-0-0-0521710-0-0-0
CN.S 7-[2-Cyclopropyl-4-(4-fluoro-phenyl)-quinolin-3-yl]-3,5-dihydroxy-hept-6-enoic acid isopropyl ester
181
N
O
F
O
O
O
MF C28 H30 F N O4SMF C28 H30 F N O4 *1; TOTAL *1; TYPE *1MW 463.554SDCN RA6NTKSDCN RA6NTKSMIL CC(C)OC(=O)CC(O)CC(O)C=Cc1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4ISMI CC(C)OC(=O)CC(O)CC(O)/C=C/c1c(nc2ccccc2c1c3ccc(F)cc3)C4CC4
Derwent Compond Number in Derwent Chemistry Resource (DCR)
182
=> d 1000 all L3 ANSWER 1000 OF 3130 WPINDEXAN.S DCR-423197DCSE 423197-0-1-0423197-0-1-0 CM 1 ClCl CM 2
Derwent Chemistry Resource Number
183
S
N
O
O O
O ON N
N
MF C20 H22 N4 O5 S . H ClC20 H22 N4 O5 S . H ClSMF C20 H22 N4 O5 S *1; H Cl *1; TOTAL *2; TYPE *2MW 466.9471SDCN RA4M2XSMIL Cl.Cc1cc(OCCCONC(=N)N)cc(OS(=O)(=O)c2cccc3cccnc23)c1ISMI Cl.Cc1cc(OCCCONC(=N)N)cc(OS(=O)(=O)c2cccc3cccnc23)c1
184
=> C20 H22 N4 O5 S . H Cl/mfL1 1 C20 H22 N4 O5 S . H CL/MF => C20 H22 N4 O5 S . Cl H/mfL2 0 C20 H22 N4 O5 S . CL H/MF => d l1 all L1 ANSWER 1 OF 1 WPINDEX (C) 2002 THOMSON DERWENT AN.S DCR-423197DCSE 423197-0-1-0423197-0-1-0
185
=> fil reg
=> C20 H22 N4 O5 S . Cl H/mfL1 3 C20 H22 N4 O5 S . CL H/MF => C20 H22 N4 O5 S . H Cl/mfL2 0 C20 H22 N4 O5 S . H CL/MF => d l1 1-3
RN 208640-86-2 REGISTRYCN 8-Quinolinesulfonic acid, 3-[3- [[(aminoiminomethyl)amino]oxy]propoxy]-5- methylphenyl ester, monohydrochloride (9CI) MF C20 H22 N4 O5 S . Cl HC20 H22 N4 O5 S . Cl H
186
(CH2)3 Me
S
O
OON
OONHC
NH
H2N
HCl
187
Chemical Name Fields
CN Chemical Name (Preferred and Synonym)
CN.P Chemical Name, Preferred
SY Synonym Name
CN.S Chemical Name, Systematic
CNS Chemical Name Segments (CN.S, CN.P, SY)
188
Indexing of Chemical Name Fields
CN Phrase (Preferred and Synonyms)
CN.P Phrase
SY Phrase
CN.S Phrase
CNS Words (CN.S, CN.P, SY)
189
Substance Descriptor
Keywords related to classes of compounds.
- Searchable in /CC field.
- On Line help: HELP SDC
190
Substance Descriptor
=> e a/cc**** START OF FIELD ****E3 0 --> A/CCE4 735 ALKALOIDS/CCE5 50 ALLOYS/CCE6 163 ANTHRACYCLINES/CCE7 16 ANTIBODIES/CCE8 273 BARBITURATES/CCE9 899 BENZODIAZEPINES/CCE10 725 BETA LACTAMS/CCE11 12 BORANES/CCE12 6317 CARBOHYDRATES/CC
191
Substance Descriptor
=> help sdc DCR Substance Descriptors (CC field) The Substance Descriptors are keywords that relate to classes of compounds, they are designed for retrieving groups of substanceswhich are difficult, or impossible, to retrieve using a structure query, e.g. general Alkaloids.. . . . . . . .
192
Searching Chemical Name
=> fil wpindex
=> bisphenol a/cnL1 1 BISPHENOL A/CN => d all
193
L1 ANSWER 1 OF 1 WPINDEX (C) 2002 THOMSON DERWENT AN.S DCR-9523DCSE 9523-0-0-0DCSE 9523-0-0-0CN.P BISPHENOL-ASY 4,4'-DIHYDROXYDIPHENYL-2,2-PROPANE; BISPHENOL ABISPHENOL A; BISPHENOL-A
O O
194
MF C15 H16 O2SMF C15 H16 O2 *1; TOTAL *1; TYPE *1MW 228.2894SDCN R00470SDCN R00470SDRN 0470SDRN 0470SMIL CC(C)(c1ccc(O)cc1)c2ccc(O)cc2ISMI CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
195
=> l1/dcrL2 179 L1/DCR
=> d l2 kwic
L2 ANSWER 1 OF 179 WPINDEX (C) 2002 THOMSON DERWENT
KW [1] 9523-0-0-09523-0-0-0 CL PRD; 0056-80601 CL PRD; 786-0-0-0 CL; 1164-0-0-0 CL; 37-0-0-0 CL; 0056-80604 CL; 236-0-0-0 CL; 376-0-0-0 CL; 34-0-0-0 CL; 0056-80605.
=> d l2 179 an L2 ANSWER 179 OF 179 WPINDEX (C) 2002 THOMSON DERWENT AN 1999-290288 [25]1999-290288 [25]
196
=> help roles DERWENT COMPOUND NUMBER ROLES File WPINDEX incoporates two separate searchable compound numbering systems*: 1. Derwent Chemistry Resource Numbers (DCRE, 1999-date) 2. Derwent Compound Numbers (DCN, 1987-date) Each numbering system is searchable with Role Qualifiers to help narrow a search to particular kinds of references to a given compound
197
1. Derwent Chemistry Resource Number (DCRE) Roles The DCRE field does not include Roles. DCR numbers are indexed separately in the Keyword Indexing (KW) field with their Roles. DCR Roles can be searched on their own, or linked with DCR Numbers ONLY in the KW field. The (T) proximity operator is used to link Roles to DCR Numbers, e.g.
=> S (87874-0-0-0(T)PRD)/KW
=> S L2/DCR(T)NEW/KW.
See HELP DCR for further background information. The following DCR roles are available from 1999 onwards.
198
Role Definition Scope Notes ---- ---------- ----------- CL CLAIM Applied to compounds present in the claim(s) or to compounds present in other parts of the patent document which specifically exemplify the patent claim(s). NEW NEW Substance, process, or apparatus claimed or described as new. PRD PRODUCED Production or manufacture of substance or apparatus is claimed or described. USE USE Use of substance or apparatus is claimed or described. DET DETECTED Applied to the keyword for a con- dition or substance which has been detected as a result of testing. ST SALT
205
=> fil wpindex=> bisphenol a/cnL1 1 BISPHENOL A/CN
L1 ANSWER 1 OF 1 WPINDEX. . . . . . . . . . .
MF C15 H16 O2SMF C15 H16 O2 *1; TOTAL *1; TYPE *1MW 228.2894SDCN R00470SDCN R00470SDRN 0470SDRN 0470SMIL CC(C)(c1ccc(O)cc1)c2ccc(O)cc2ISMI CC(C)(c1ccc(O)cc1)c2ccc(O)cc2
206
=> sel sdcn l1 SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L4 SEL L1 1- SDCN : 1 TERM
=> d l4L4 SEL L1 1- SDCN : 1 TERM TERM # # OCC # DOC % DOC SDCN------ ------- ------ ------ --------------- 1 1 1 100.00 R00470********* END OF L4 ***
207
=> l4/dcnL5 531 L4/DCN => d kwic L5 ANSWER 1 OF 531 WPINDEX (C) 2002 M3 *01* DCNDCN: R00470R00470-KK; R00470R00470-PP
=> d 531 an L5 ANSWER 531 OF 531 WPINDEX (C)AN 1987-042868 [06]1987-042868 [06]
208
2. Derwent Compound Number (DCN) Roles DCN roles are searchable appended to individual Derwent Compound Numbers in the DCN field, e.g.
=> S R00708-P/DCN They cannot be searched on their own, nor linked to an L-numbered answer set with a proximity operator. The following DCN roles are available from 1987from 1987 onwards, except as indicated.
209
Role Definition/Notes ---- ------------------------------------------- A Analysed or detected C Catalyst D Detecting agent R Removing or purifying agent S Intermediate or starting material X Substance removed N New Compound P Known compound produced Q Product defined by its starting material(s) M Component of a Mixture U Use of a single compound E Excipient (from 1998) T Therapeutically active agent or prodrug(from 1998) V Reagent (from 1998) K Known compound (from 1998)
210
=> sel sdrn l1 SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L6 SEL L1 1- SDRN : 1 TERM => d L6 SEL L1 1- SDRN : 1 TERM TERM # # OCC # DOC % DOC SDRN------ ------- ------ ------ --------------- 1 1 1 100.00 04700470********* END OF L6 ***
211
=> l6/drn'DRN' IS A RESTRICTED FIELD CODEL7 0 L6/DRN
212
=> sel l1 cn SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L8 SEL L1 1- CN : 3 TERMS => d 1-3L8 SEL L1 1- CN : 3 TERMS TERM # # OCC # DOC % DOC CN------ ------- ------ ------ --------------- 1 2 1 100.00 BISPHENOL-A 2 1 1 100.00 BISPHENOL A 3 1 1 100.00 4,4'-DIHYDROXYDIPHENYL- 2,2-PROPANE********* END OF L8 ***
213
=> l8/biL9 22054 L8/BI
=> d l9 22054 an L9 ANSWER 22054 OF 22054 WPINDEXAN 1966-06910F [00]1966-06910F [00]
226
N
Search Question:Find in Wpindex if the reported heterocycle has been used in anxiety treatment.Have been other similar structures used?
227
Searching Keywords
=> fil wpindex => ?heterocycl?(l)treat?(l)(depress? or anxie? or obsess?) L2 1945 ?HETEROCYCL?(L)TREAT?(L)(DEPRESS? OR ANXIE? OR OBSESS?) => l2 and py=>1999 L3 1309 L2 AND PY=>1999 => sel dcredcre L4 SEL L3 1- DCRE : 17092 TERMS
229
=> l4/dcse L5 17013 L4/DCSE => Uploading C:\Program Files\stnexp\Queries\dcr1.str
230
L6 STRUCTURE UPLOADED => dL6 HAS NO ANSWERSL6 STR
N
231
=> l6 full subset=l5'SUBSET' IS NOT A VALID SEARCH SCOPE => l6 full L7 284 SEA SSS FUL L6 => l7 and l5L8 24 L7 AND L5
232
=> d str srin L8 ANSWER 1 OF 24 WPINDEX (C) 2003 THOMSON DERWENT
SRIN 00690; 01190
N OO
N
N
N
N
NN
F