1 advanced tools in searching patents. 2 searching generic groups (element count)

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>


The symbols between < …….> are the Element CountElement Count

The symbols between < …….> are the Element CountElement Count

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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


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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)>


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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

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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

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Only Class ResultsOnly Class Results

G1 = hydrocarbyl<(1-12)>

G2 = cycloalkyl<(3-7)>


G4 = Cb<AR (0)> (SO)

G2 = alkyl (SR (1-) cycloalkyl<(3-6)>


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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)>


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

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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

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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)

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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.


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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


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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

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Structure versus Generic group search at atom level

(LMARPAT)

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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

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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


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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.

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Structure versus Generic group search at class level

(LMARPAT)

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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


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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


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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

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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?

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Case Study (Class-Limited)

=> fil caplus=> EP313874/pnL1 1 EP313874/PN => fil marpatL2 HAS NO ANSWERS

S

S

N

NN

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Case Study (Class-Limited)

=> l2 fullL4 41 SEA SSS FUL L2 => l1 and l4 1 L1L5 0 L1 AND L4

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Element Count Match Level

Limited

Unlimited


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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.


Real atom structures that match the query Generic groups with additional attributes that match the query element countsattributes that match the query element counts

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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)>


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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

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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)>

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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

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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

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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

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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

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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

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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)

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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

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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

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SUMMARY Element Count(Limited, Unlimited)

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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

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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

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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.

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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

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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

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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

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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

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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?

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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

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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.

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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)

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Searching Structures in Marpat (connected)

3737 SEA SSS FUL

N

Ak Hy

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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>

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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


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


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


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


=> 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


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


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



S

S

Hy

Class Level UnlimitedClass Level Unlimited

81



=> 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.


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


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


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


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


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


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


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.


91

NACu

A

N N

N

A

A

A = Any atom except Hydrogen

The bonds are all undefined


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


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


94

In File CAPlus are searched patents, concerning dyes, in which one or more of the previous structures are claimed.


95

=> fil caplus

=> l1 and dye? and p/dt

L2 2946 L1 AND DYE? AND P/DT


96

=> d hitstr

CuN

N

N

NN

N

N

N2+-

-

SO3-D13

Na+3


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


98

=> fil marpat

=> Uploading C:\Program Files\Stnexp\Queries\k1.str



99


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


101

=> l3 full

L4 1628 SEA SSS FUL L3

=>

Uploading C:\Program Files\Stnexp\Queries\k2.str



102


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


104


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.


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:


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


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.


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?


110

Search for similar complexes


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


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


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


114

=> d l18 hitstr . . .

Me

Me

Me

Me

S

N

N

ZnNN

N

N

N

N

S

S

S

-2+

-

PAGE 1-A


115

Ph

Ph

CF3

CF3

F3C

CF3

OV

N

N

NN

NN

N N

O

O

C

C

R

2+

-

-

PAGE 1-A


116

CO2-

CO2-

CO2-

CO2-

-O2C

-O2C

-O2C

-O2C

NNFe

N

N

N

N

N

N-

2+

-H+8


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.


118

Search for derivatives


119

FILE 'CAPLUS' ENTERED

L13 63 L8 NOT L12

=> sel rn




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


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


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


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


124

The next search starts considering

only the 61 remaining patents.


125

L28 61 L13 NOT L27

=> sel rn


New TRANSFER and ANALYZE Commands Now Available

See HELP TRANSFER and HELP ANALYZE for Details



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


127

=> d L33 hitstr l33. . . L33 ANSWER 1 OF 6 CAPLUS COPYRIGHT 2002 ACSIT 917-23-7DP, . . .

Ph

Ph

Ph

PhNH

N

N

NH


128

IT 574-93-6D, Phthalocyanine, derivs., metal complexes. . .

NH

NHN

N

NN

N

N


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.


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.


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


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)


133

Casreact Registry, CAPlus, Marpat

134

Search patents for the following reaction


135

NH

O

R

N

N

+

R

R


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


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)


138

Registry, CAPlus StrategyRegistry, CAPlus Strategy

N

Ak

N

H

O

Ak

PREP/RL RCT/RL RCT/RL

AND AND


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


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)


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


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


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


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


L4 23932 SEA SUB=L1 SSS FUL L2 (reactant 2)


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)


146

Marpat, Registry, CAPlus StrategyMarpat, Registry, CAPlus Strategy

N

Ak

N

HO

Ak

CLASS RCT/RL RCT/RL

AND AND


147


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


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'



149


=> 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)


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


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


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


153

Derwent Chemistry Resource

154


• 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


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


157

Why use DCR?• Unique answers in comparison to CAS• Supplement your CAS Registry search with extra DCR

answers• Current awareness SDIs


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


=> 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


=> 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

1 advanced tools in searching patents. 2 searching generic groups (element count)

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