1 REGISTRY Dictionary. 2Overview There are many different approaches to searching the REGISTRY file...

11

REGISTRY REGISTRY DictionaryDictionary

22

OverviewOverview

There are many different approaches to There are many different approaches to searching the REGISTRY filesearching the REGISTRY file

CAS RN searchingCAS RN searchingChemical name searchingChemical name searchingMolecular formula searchingMolecular formula searchingStructure searchingStructure searchingBLAST or code match sequence searchingBLAST or code match sequence searching

33

OverviewOverviewBasic search strategies for searching substance Basic search strategies for searching substance

information take advantage of searching information take advantage of searching REGISTRY search fields exactlyREGISTRY search fields exactly

Complete chemical name searching, in the Complete chemical name searching, in the Chemical Name (CN) indexChemical Name (CN) index

Complete molecular formula searching, in the Complete molecular formula searching, in the Molecular Formula (MF) indexMolecular Formula (MF) index

These indexes are clearly identified in REGISTRY records.These indexes are clearly identified in REGISTRY records.

Collectively, these indexes are referred to Collectively, these indexes are referred to

as the as the REGISTRY dictionary

44

OverviewOverviewThe REGISTRY file has additional text-based search The REGISTRY file has additional text-based search

indexes for searching for substance informationindexes for searching for substance information

Element information, derived from the molecular Element information, derived from the molecular formulaformula

Nomenclature information, derived from the Nomenclature information, derived from the chemical nameschemical names

Ring information, derived from the structureRing information, derived from the structure

Collectively, these indexes are referred to Collectively, these indexes are referred to

as the as the REGISTRY dictionary

55

OverviewOverview

REGISTRY DictionaryREGISTRY Dictionary

Most of these indexes are not displayableMost of these indexes are not displayableA complete list of REGISTRY dictionary search A complete list of REGISTRY dictionary search

fields is available fields is available REGISTRY File: dictionary searching (manual)REGISTRY File: dictionary searching (manual) REGISTRY database summary sheet REGISTRY database summary sheet HELP SFIELDS message.HELP SFIELDS message.

Text-search techniques in the REGISTRY Text-search techniques in the REGISTRY dictionary are complementary to structure dictionary are complementary to structure searchingsearching often used to build subsets of the REGISTRY file.often used to build subsets of the REGISTRY file.

66

Chemical Names searchingChemical Names searching

77

Type of Substance Name(s) in Registry:Type of Substance Name(s) in Registry:

Current CA Index Name only Index Names from earlier collectives only Current CA Index Name, plus names from

earlier collectives CA Index Names,plus common names from

literature


88

Chemical Names in REGISTRYChemical Names in REGISTRY

Each compound receives a CA Index NameEach compound receives a CA Index Name

Records may contain other namesRecords may contain other names

Major name search fields:Major name search fields: /CN/CN Complete Name Complete Name

Basic indexBasic index Fragments of names Fragments of names


99

Advanced TechniquesAdvanced Techniques

Name searching provides retrieval of substances that share Name searching provides retrieval of substances that share namesnames or or name fragmentsname fragments representing a structural feature representing a structural feature or a common origin or relationshipor a common origin or relationship (CAS Index Name)


1010

Locate references discussing the use of N-stearyl o-toluenesulfonamide as a plasticizer.

Skills Practice

1111

Locating a CAS RN Using a Chemical Name (/CN)Locating a CAS RN Using a Chemical Name (/CN)

1. Enter REGISTRY1. Enter REGISTRY

2. Determine if the name is in REGISTRY2. Determine if the name is in REGISTRYEXPANDEXPAND

3. Search the name3. Search the nameSEARCHSEARCH

4. Evaluate the answers4. Evaluate the answersD SCAN DISPLAYD SCAN DISPLAY


1212

=> FILE REGISTRY

=> E N-STEARYL O-TOLUENESULFONAMIDE/CNCN

E1 1 N-STEAROYLTRYPTOPHAN/CNE2 1 N-STEAROYLUREA/CNE3 0 --> N-STEARYL O-TOLUENESULFONAMIDE/CNE3 0 --> N-STEARYL O-TOLUENESULFONAMIDE/CNE4 1 N-STEARYL-(P-HYDROXYPHENYL)ACETAMIDE/CNE5 1 N-STEARYL-.BETA.-ALANINE/CNE6 1 N-STEARYL-.BETA.-IMINODIPROPIONIC ACID/CNE7 1 N-STEARYL-.OMEGA.-AMINOHEXANECARBOXYLIC

ACID/CNE8 1 N-STEARYL-1,3-DIAMINOPROPANE/CN

ooo

Determine if the name is in the database:Determine if the name is in the database:


1313

When a Systematic Name Is Not in REGISTRYWhen a Systematic Name Is Not in REGISTRY

Technique 1:Technique 1:Check name variations in /CNCheck name variations in /CN

Technique 2:Technique 2:Search KEY known fragments in the Basic IndexSearch KEY known fragments in the Basic Index

Technique 3:Technique 3:Search alternative nomenclature for KEY Search alternative nomenclature for KEY

name fragments in the Basic Indexname fragments in the Basic Index


1414

=> E N-STEARYL-O-TOLUENESULFONAMIDE/CN

E1 1 N-STEARYL-N-METHYLGLUCAMINE/CNE2 1 N-STEARYL-N-METHYLPIPERIDINIUM IODIDE/CNE3 0 --> N-STEARYL-O-TOLUENESULFONAMIDE/CNE3 0 --> N-STEARYL-O-TOLUENESULFONAMIDE/CNE4 1 N-STEARYL-P-METHOXYCARBONYLBENZAMIDE/CNE5 1 N-STEARYL-P-NITROANILINE/CNE6 1 N-STEARYLACETAMIDE/CNE7 1 N-STEARYLACRYLAMIDE/CNE8 1 N-STEARYLAMINE/CN

ooo

Check name variations:Check name variations:


1515

=> S STEARYL AND TOLUENESULFONAMIDEL1 1 ...

Search then known KEY name fragments in Basic Index:Search then known KEY name fragments in Basic Index:

=> D l1 1 IDE

RN 17369-09-4 REGISTRYCN Benzenesulfonamide, 4-methyl-N-octadecyl- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN p-Toluenesulfonamide, N-octadecyl- (6CI, 8CI)OTHER NAMES:CN N-OctadecyltoluenesulfonamideCN N-StearyltoluenesulfonamideMF C25 H45 N O2 S

(CH2)17

Me

Me SNH

O

O

Desired compound:N-stearyl oo-toluenesulfonamide


1616

=> S BENZENESULFONAMIDE AND OCTADECYLL2 254 …

=> D SCAN

IN Benzenesulfonamide, 4-[5-chloro-6-(trifluoromethyl)- 1H-thieno[2,3-d]imidazol-2-yl]-N-octadecyl- (9CI)MF C30 H43 Cl F3 N3 O2 S2

Search alternative names for KEY name fragments:Search alternative names for KEY name fragments:

(CH2)17 Me

CF3Cl N

H

S NS NH

O

O


1717

=> S L2 AND C25H45NO2S/MFL3 2 …

=> D SCANIN Benzenesulfonamide, 2-methyl-N-octadecyl- (9CI)MF C25 H45 N O2 S

IN Benzenesulfonamide, 4-methyl-N-octadecyl- (9CI)MF C25 H45 N O2 S

Refine results with an MF:Refine results with an MF:

(CH2)17

Me

MeS NH

O

O

(CH2)17

Me

Me SNH

O

O

Desired compound:N-stearyl o-toluenesulfonamide


1818

=> S L3 AND 2L4 1 …

=> FILE CAPLUS

=> S L4L5 1…

=> D L5 1 BIB HITooo

IT 70-55-3 77-85-0 80-39-7 88-19-7 103-23-1 120-56-9 614-33-5 1077-56-1 4196-86-5 4196-89-8 52819-21-3 100678-01-1 RL: MOA (Modifier or additive use); USES (Uses) (plasticizer, for poly(ethylene terephthalate))

Isolate the compound and retrieve desired references:Isolate the compound and retrieve desired references:


1919

Searching name fragments inSearching name fragments in

Basic IndexBasic Index

Is a powerful metod for retrieving substancesIs a powerful metod for retrieving substances


2020

Basic IndexBasic Index (/BI or none) (/BI or none)There are chemically significant name segmentsThere are chemically significant name segments::

Natural Segments Basic Segments Recombined Segments


2121


3,4 –bis(2,2,2-trifluoroethoxy)benzamide3,4 –bis(2,2,2-trifluoroethoxy)benzamide

Natural SegmentsNatural Segments:: 3,4 bis 2,2,2 trifluoroethoxy benzamide3,4 bis 2,2,2 trifluoroethoxy benzamide

Basic SegmentsBasic Segments:: 3 4 bis 2 tri fluoro eth oxy benz amide3 4 bis 2 tri fluoro eth oxy benz amide

Recombined SegmentsRecombined Segments: (trifluoroethoxy)trifluoroethoxy)** (benzamide) (benzamide)**

trifluorotrifluoro trifluoroethtrifluoroeth fluoroethfluoroeth fluoroethoxyfluoroethoxy ethoxyethoxy

All fragments from all names are in /BIAll fragments from all names are in /BI

** Fragments are not repeatedFragments are not repeated


2222

DicyclopentaDicyclopenta[def,pqr][def,pqr]tetraphenylene-1,8-dionetetraphenylene-1,8-dione

Natural SegmentsNatural Segments: def,pqrdef,pqr 1,8 1,8 dicyclopenta dicyclopenta tetraphenylene dionetetraphenylene dione

Basic SegmentsBasic Segments: 1 81 8 di cyclo penta onedi cyclo penta one (tetraphenylene)*(tetraphenylene)*

Recombined SegmentsRecombined Segments: dicyclo cyclopenta dicyclo cyclopenta



2323

=> fil reg

=> 1,8L1 53429 1,8

=> 1 8L2 95298 1 8 (1(W)8)


2424

=> def,pqrL3 8 DEF,PQR

=> def pqr 1891 DEF 41 PQRL4 0 DEF PQR (DEF(W)PQR)


2525

RN 387867-54-1 REGISTRYCN Pyrido[3',2':4,5]thieno[2,3-b][2,3-b]pyrazine (9CI) (CA INDEX NAME)FS 3D CONCORDMF C9 H5 N3 SCI RPS

=> e 2,3-bE1 8 2,3-A:7,6-A'/BIE2 5 2,3-A:7,8-A'/BIE3 92684 --> 2,3-B/BI. . . . . . . . . . . . . . .


2626

=> e3 858257 "2,3"/BI 578293 "B"/BIL2 26 "2,3-B"/BI (("2,3"(W)"B")/BI)


2727

=> "2,3-b" 858257 "2,3" 578293 "B"L3 26 "2,3-B" ("2,3"(W)"B")


2828

=> ""2,3-b""L4 92684 ""2,3-B""


2929

=> 387867-54-1 and l3 1 387867-54-1 (387867-54-1/RN)L5 0 387867-54-1 AND L3 => 387867-54-1 and l4 1 387867-54-1 (387867-54-1/RN)L6 1 387867-54-1 AND L4

3030

RN 387867-54-1 REGISTRYCN Pyrido[3',2':4,5][3',2':4,5]thieno[2,3-b]pyrazine (9CI) (CA INDEX NAME)FS 3D CONCORDMF C9 H5 N3 SCI RPS


3131

=> e 3',2':4,5E1 9 3,2:3',2'/BIE2 6 3,2:4',5'/BIE3 1 --> 3,2:4,5/BI. . . . . . . . . . . . . . . => e3L1 1 "3,2:4,5"/BI


3232

=> d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2004 ACS on STN RN 72792-85-9 REGISTRYCN 1,2-Ethanediamine, N'-(7,9-dimethyl-8- nitropyrido[3,2:4,5]thieno[3,2- d]pyrimidin-4-yl)-N,N-diethyl- (9CI) (CA INDEX NAME)


3333

=> ""3',2':4,5""L2 1 ""3',2':4,5""


3434

=> e "3',2':4,5"E37 1 3',2':4',5/BIE38 2 3',2':4,3/BIE39 6207 --> 3',2':4,5/BI. . . . . . . . . . . . . . . .


3535

=> e39L3 6207 "3',2':4,5"/BI => "3',2':4,5"L4 6207 "3',2':4,5" => l4 and 387867-54-1 1 387867-54-1 (387867-54-1/RN)L5 1 L4 AND 387867-54-1


3636

=> "2,3-b" 26 "2,3-B" UNCORRECT ("2,3"(W)"B") => ""2,3-b"" 92684 ""2,3-B"" CORRECT

=> "3',2':4,5" 6207 "3',2':4,5" CORRECT=> ""3',2':4,5"" 1 ""3',2':4,5"" UNCORRECT


3737

Basic SegmentsBasic Segments

Dicyclopenta – no matchDicyclopent - no matchDicyclopen - no match . . . .Di - finds a match____________________________

Cyclopenta - no match . . . . . Cyclo - finds a match_____________________________

Penta - finds a match


3838

With previous way “Chalcone”Chalcone” doesn’t find any match then:

Halcone – no matchHalcon - no match. . . . . . . . . .Alcone - no match. . . . . . . . . .One - finds a match

Segments for ChalconeChalcone: chalcchalc one one New Posting

Basic SegmentsBasic Segments


3939

OperatorsOperators

(L) Segments in same name(L) Segments in same name (W) Segments adjacent and in order input (W) Segments adjacent and in order input (A) Segments adjacent and in any order(A) Segments adjacent and in any order


4040

CN (IN) Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[(2S)-2- [[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1- oxopropyl]octahydro-, (2S,3aS,6aS)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN (IN) Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[2-[[1- (ethoxycarbonyl)-3-phenylpropyl]amino]-1- oxopropyl]octahydro-,[2S-[1[R*(R*)],2.alpha.,3a.beta.,6a.beta.]]-OTHER NAMES:CN AltaceCN HOE 498CN RamiprilCN Tritace

CN (Chemical Name) display field

For CA Names there is also the IN Field (only display)


4141

Skills Practice

1) Find all the compounds which have, inside their structure, the 1) Find all the compounds which have, inside their structure, the Adamantane ring systemsAdamantane ring systems

2) Extend the search to other structure with different ring clousures in 2) Extend the search to other structure with different ring clousures in comparison with Adamantane comparison with Adamantane

4242


=> fil reg=> adamantane/cnL1 1 ADAMANTANE/CN => d rn cn str L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN RN 281-23-2 REGISTRYCN Tricyclo[3.3.1.13,7]decaneTricyclo[3.3.1.13,7]decane (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Adamantane (6CI, 8CI)OTHER NAMES:CN NSC 527913

4343


1) Find all the compounds which have, inside their structure, the 1) Find all the compounds which have, inside their structure, the Adamantane ring systemsAdamantane ring systems

=> tricycl?(w)3.3.1.13,7(w)dec?L2 84641 TRICYCL?(W)3.3.1.13,7(W)DEC?

HO2CS

S

S

PhPh

O

O

OMeOH

O

O

O

O

O

O

HR

S

4444


2)2) Extend the search to other structure with different ring clousures in Extend the search to other structure with different ring clousures in comparison with Adamantane comparison with Adamantane

=> tricycl?(1w)dec?L8 89677 TRICYCL?(1W)DEC? => l8 not l2L9 5036 L8 NOT L2 => l9 and nc=1L10 4432 L9 AND NC=1

4545

Chemical Names searchingChemical Names searching2) Extend the search to other structure with different ring clousures in 2) Extend the search to other structure with different ring clousures in comparison with Adamantane comparison with Adamantane

IN 10-Azatricyclo[4.3.1.02,4]decan-5-ol. .

Cl

SO O

N

OH

H

H

H

S

R

R

S

S

IN Tricyclo[4.4.0.03,8]decane. .

NHEtCH2

4646

(CH2)7

Et

HO2C

Find all RNs of this compound, and isolate, as far as possible, the stereoisomers.

Skills Practice

9,12,15-Octadecatrienoic acid

c18h30o2/mf

4747

=> fil reg => c18h30o2/mfL1 1536 C18H30O2/MF => l1 and 9,12,15 octadecatrienoicL2 26 L1 AND 9,12,15 OCTADECATRIENOIC

=> d scan


4848

=> 9,12,15 octadecatrienoic(l)(z or 9z) (notl)(e or 9e or 12e or 15e) and c18h30o2/mfL3 13 9,12,15 . . . . . . .

(CH2)7

Et

HO2CZ Z Z

CIS Isomers


4949

=> 9,12,15 octadecatrienoic(l)(e or 9e) (notl)(z or 9z or 12z or 15z) and c18h30o2/mf (or L1)L4 1 9,12,15 . . . . . . . .

(CH2)7EtHO2C

E E E

TRANS Isomers


5050

=> l3 or l4L5 14 L3 OR L4 => l2 not l5L6 12 L2 NOT L5 => l6 and (z or e or 9z or 9e) L7 9 L6 AND (Z OR E OR . . .

CIS,TRANS Isomers


5151

(CH2)7

Et

HO2CE

Z Z

(CH2)7 EtHO2C

Z E E


5252

=> l6 not l7L8 3 L6 NOT L7

(CH2)7 EtHO2C CH CH CH2 CH CH CH2 CH CH

(CH2)7 EtCH CH CH2 CH CH14C CH2

O

HO CH CH

Not defined Isomers


5353

Find RNs for the following substance and its saltsFind RNs for the following substance and its salts

MeO

OMe

OMe

Cl

Cl

C

O

CH2NH

C

C

OCH2

O

N

CH2

NCH2N

MF = c36h38cl2n4o6

Skills Practice

5454

=> fil reg=> fil reg=> c36h38cl2n4o6=> c36h38cl2n4o6L1 11 C36H38CL2N4O6L1 11 C36H38CL2N4O6=> d scan=> d scanININ 3,5-Pyridinedicarboxylic acid, 4-3,5-Pyridinedicarboxylic acid, 4-(2,6-dichlorophenyl)-1,4-dihydro-2-[2-(2,6-dichlorophenyl)-1,4-dihydro-2-[2-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-(2-methoxyphenyl)ethyl]-6-[2-oxo-2-[4-((2-pyridinylmethyl)-1-piperazinyl]ethyl] -pyridinylmethyl)-1-piperazinyl]ethyl] -,dimethyl ester, dihydrochloride (9CI)-,dimethyl ester, dihydrochloride (9CI)

MF C36 H38 Cl2 N4 O6 . 2 Cl HMF C36 H38 Cl2 N4 O6 . 2 Cl H


5555

MeO

OMe

OMe

Cl

Cl

C

O

CH2NH

C

C

OCH2

O

N

CH2

NCH2N

HCl2


5656

=> l1 and 3,5-Pyridinedicarboxylic => l1 and 3,5-Pyridinedicarboxylic

acid(acid(LL))44-pyridinylmethyl-pyridinylmethyl

L2 2 L1 AND 3,5-PYRIDINL2 2 L1 AND 3,5-PYRIDIN . . . . . .

=> d str=> d str


5757

MeO

OMe

OMe

Cl

Cl

C

O

CH2NH

C

C

OCH2

O

N

CH2

NCH2N


5858

3,4-bis(2,2,2-trifluoroethoxy)benzamide3,4-bis(2,2,2-trifluoroethoxy)benzamide

Natural SegmentsNatural Segments: 3,4 bis 2,2,2 trifluoroethoxy

benzamide

These segments are in the /BI but they are These segments are in the /BI but they are also indexed in the /CNS Field (not display).also indexed in the /CNS Field (not display).


5959

/CNS - Natural Segments/CNS - Natural Segments

Segments separated bySegments separated by parenthesesparentheses bracketsbrackets spacesspaces etc.etc.

Left-hand truncationLeft-hand truncation 4-character search term4-character search term EXPAND LEFTEXPAND LEFT


6060

CN Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[(2S)-2- [[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1- oxopropyl]octahydro-, (2S,3aS,6aS)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[2-[[1- (ethoxycarbonyl)-3-phenylpropyl]amino]-1- oxopropyl]octahydro-, [2S-[1[R*(R*)],2.alpha.,3a.beta.,6a.beta.]]-OTHER NAMES:CN AltaceCN HOE 498CN RamiprilCN Tritace


/CNS - Natural Segments/CNS - Natural Segments

6161

/CNS Field Advantages /CNS Field Advantages

Searching with a larger name fragments Searching with a larger name fragments in /CNS can be more precise than searching in /CNS can be more precise than searching in /BIin /BI

/CNS provides left-truncation which allows /CNS provides left-truncation which allows to retrieve strings not always in /BIto retrieve strings not always in /BI


6262

=> S chloromethyl=> S chloromethyl/CNS/CNS

Retrieves only:Retrieves only:““chloromethylchloromethyl””

=> S chloromethyl=> S chloromethyl

Retrieves:Retrieves:““chloromethylchloromethyl”” ““dichloromethyldichloromethyl”” etc.


6363

Skills PracticeSkills Practice

Find Methylindoles substituted with a picryl Find Methylindoles substituted with a picryl group. Substitutions allowed, no fixed group. Substitutions allowed, no fixed formulaformula

(Picryl group=2,4,6 trinitrobenzene)(Picryl group=2,4,6 trinitrobenzene)

6464

=> indole(1a)methyl(l)(2,4,6(w)trinitro or picryl) and nc=1L3 3 INDOLE(1A)METHYL(L)(2,4,6(W)TRINITRO OR PICRYL) AND NC=1


6565

Me

O2N

NO2

NO2

NH

Me

O2N

NO2

NO2

NHN

Me

O2N

NO2

NO2

N


6666

Locate references describing the agricultural Locate references describing the agricultural use of substances containing a pyridine , use of substances containing a pyridine , nitrile and monomethylamine groupnitrile and monomethylamine group


6767

=> file reg=> file reg

=>pyridin##(l)(nitril# or cyan#) =>pyridin##(l)(nitril# or cyan#) (l) methylamin#(l) methylamin#

L1 2705 PYRIDIN##(L)(L1 2705 PYRIDIN##(L)( . . . . . .


6868

=>pyridin##(l)(nitril# or cyan#) (l) methylamin#/cns

L2 923 PYRIDIN##(L)(. .

=> l1 not l2L3 1782 L1 NOT L2


6969

=> d kwic L3 ANSWER 1 OF 1782 REGISTRYCN Acetamide,..dimethylamino.. (9CI) (CA INDEX NAME)


7070

=> d kwic l2 L2 ANSWER 1 OF 923 REGISTRY CN 3,5-Pyridine. . methylamino (9CI) (CA INDEX NAME)


7171

=> fil caplus

=> l2/agrL4 25 L2/AGR (L2 (L) AGR/RL)

=> d hitstr


7272

Me

Me

Me

NC Cl

CH2 C CH2 N CH2 N


7373

Identify RNs for commercially available Identify RNs for commercially available substances containing the name segment substances containing the name segment “acenecarboxamid”“acenecarboxamid”


7474

=> fil reg=> e acenecarboxamidE1 1 ACENAZOLE/BIE2 47 ACENE/BIE3 0 --> ACENECARBOXAMID/BI. . . . . . . . . . . .


7575

=> e carboxamidE13 2 CARBOXAMATE/BIE14 1 CARBOXAMIC/BIE15 5582 --> CARBOXAMID/BI. . . . . . . . . . . => acene carboxamid?L1 0 ACENE CARBOXAMID? (ACENE(W)CARBOXAMID?)


7676

=> e left acenecarboxamid/cns. . . . . . . . . . . . . . . . .E27 0 --> ACENECARBOXAMID/CNSE28 2 ANTHRACENECARBOXAMIDATO/CNSE29 83 NAPHTHACENECARBOXAMIDATO/CNSE30 1618 ANTHRACENECARBOXAMIDE/CNSE31 1 ETHANOANTHRACENECARBOXAMIDE/CNS. . . . . . . . . . . . . . . . . . . .


7777

=>?acenecarboxamid?/cnsL2 6558 ?ACENECARBOXAMID?/CNS

=>l2 and (chemcats or cschem)/lc L3 108 L2 AND (CHEMCATS OR . .


7878

=> d scan L3 108 ANSWERS REGISTRY IN 2-Anthracenecarboxamide. .

NO2

C

O

NH

O

O


7979

=> d rn in L4 ANSWER 1 OF 40 REGISTRY RN 316351-49-2 REGISTRYIN 2-Naphthacenecarboxamide,.


8080

Tips for Name Segment Searching Tips for Name Segment Searching

Follow these tips for effective name segment searchingFollow these tips for effective name segment searching

8181

Ph Ph

CO2H

CCH2 CH2

OH

CH2

Passage from (non)systematic to systematic Passage from (non)systematic to systematic nomenclature (8CI-9CI)nomenclature (8CI-9CI)

Consider the following structure to be named:Consider the following structure to be named:


8282

The main problem is to find the BasicThe main problem is to find the BasicStructure (or Structure (or Heading ParentHeading Parent) from ) from which the compound can be considered which the compound can be considered derivedderived


Passage from nonsystematic to systematic Passage from nonsystematic to systematic nomenclature (8CI-9CI)nomenclature (8CI-9CI)

8383

Ph Ph

CO2H

CCH2 CH2

OH

CH2

NONSYSTEMATIC NOMENCLATURE (8CI)NONSYSTEMATIC NOMENCLATURE (8CI)

According to the considered fragment the name was:According to the considered fragment the name was:

Hydrocinnamic acid, Hydrocinnamic acid, α-hydroxy-α-phenethylα-hydroxy-α-phenethyl

But in nonsystematic nomenclature you found also:Hydrocinnamic acid, Hydrocinnamic acid, α-hydroxy-α-hydroxy- see: Lactic acid,3-phenylLactic acid,3-phenyl


8484

Ph Ph

CO2H

CCH2 CH2

OH

CH2

Then the name was:Then the name was:Lactic acid , 2-phenethyl-3-phenylLactic acid , 2-phenethyl-3-phenyl

But in nonsystematic nomenclature you found also:Lactic acid, 2-phenethyl-Lactic acid, 2-phenethyl- seesee:: Butyric acid, 2-hydroxy-2-Butyric acid, 2-hydroxy-2-methyl-4-phenylmethyl-4-phenyl


8585

Ph Ph

CO2H

CCH2 CH2

OH

CH2

Then the name was:Then the name was:Butyric acid, 2-benzyl-2-hydroxy-4-phenyl-Butyric acid, 2-benzyl-2-hydroxy-4-phenyl-

But in nonsystematic nomenclature you found also:Butyric acid, 2-benzyl-4-phenyl-Butyric acid, 2-benzyl-4-phenyl- see:

Hydrocinnamic acid, Hydrocinnamic acid, α-phenethylα-phenethyl


8686

According to the 8CI Nomenclature Manual:According to the 8CI Nomenclature Manual:

“ “ This kind of situation has been referred to This kind of situation has been referred to as ‘sending the searcher in a circle’. In such a as ‘sending the searcher in a circle’. In such a case, the largest index compound [ case, the largest index compound [ heading heading parentparent ] is chosen regardless of conflicting ] is chosen regardless of conflicting cross-references.”cross-references.”

Therefore, the 8CI name was:Therefore, the 8CI name was:

Hydrocinnamic acid, Hydrocinnamic acid, α-hydroxy-α-phenethyl-α-hydroxy-α-phenethyl-


8787

Ph Ph

CO2H

CCH2 CH2

OH

CH2

THE SYSTEMATIC NAME (9CI) IS:THE SYSTEMATIC NAME (9CI) IS:

Benzenebutanoic acid, Benzenebutanoic acid, α-hydroxy-α-(phenylmethyl)-α-hydroxy-α-(phenylmethyl)-


8888

Basic Guidelines to Systematic NamesBasic Guidelines to Systematic Names

Determine the principal functional groupDetermine the principal functional group

Determine the preferred PARENT Determine the preferred PARENT (based on precise rules)(based on precise rules)

Name the remainder as Substituent or Name the remainder as Substituent or Modification Modification

Indicate Stereochemistry, when presentIndicate Stereochemistry, when present


8989

Based on the previous principles the following Based on the previous principles the following structure :structure :

OEt

Me2N

O

Is named:Is named:Cyclohexanecarboxylic acid, 4-(dimethylamino)-, ethyl ester, trans- (9CI)


9090

Cyclohexanecarboxylic acid((Heading ParentHeading Parent))

4-(dimethylamino)-(SubstituentSubstituent)

ethyl ester(ModificationModification)

trans-(StereoStereo)


9191

Parent Selection: Parent Selection: Principal Functional Group

Onium CompoundsOnium Compounds

AcidsAcids

Acid HalidesAcid Halides

AmidesAmides

NitrilesNitriles

AldhehydesAldhehydes

KetonesKetones

AlcoholsAlcohols

HydroperoxidesHydroperoxides

AminesAmines

IminesImines


9292

Et

Et

NCH

SCHCH

N+

Which is the Heading Parent? Which is the Heading Parent?


9393

IN QuinoliniumQuinolinium, 1-ethyl-2-[3-(3-ethyl naphtho[2,1-d]thiazol-2(3H)-ylidene) -1-propenyl]- (9CI)


9494

/HP - Heading Parent/HP - Heading Parent

CA Index names onlyCA Index names only Index names assigned based on rules of CAS index Index names assigned based on rules of CAS index

nomenclaturenomenclature Index Guide: Appendix IV Chemical Substance Index Index Guide: Appendix IV Chemical Substance Index

NamesNames

Indexed as a phraseIndexed as a phrase


9595

CN Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[(2S)-2- [[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1- oxopropyl]octahydro-, (2S,3aS,6aS)- (9CI)(CA INDEX NAME)OTHER CA INDEX NAMES:CN Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[2-[[1- (ethoxycarbonyl)-3-phenylpropyl]amino]-1- oxopropyl]octahydro-,[2S-[1[R*(R*)],2.alpha.,3a.beta.,6a.beta.]]-OTHER NAMES:CN AltaceCN HOE 498CN RamiprilCN Tritace



9696

=> "Cyclopenta(b)pyrrole-2-carboxylic acid"/hpL1 411 "CYCLOPENTA(B)PYRROLE-2-CARBOXYLIC ACID"/HP

CN Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[(2S)-2-[[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1-oxopropyl]octahydro-,(2S,3aS,6aS)-, monomethanesulfonate (9CI)



9797

Find polymer(s) formed by three components which have the followings Heading Parents:

hexanedioyl dibromide1-propanolbenzene


9898

=>hexanedioyl dibromide/hp and 1-propanol/hp and benzene/hp and nc=3 and pms/ci

L1 1 HEXANEDIOYL DIBROMIDE/HP AND . . . . .

=> d cn


9999

CN Hexanedioyl dibromide, polymer with 1,1'-methylenebis[4- isocyanatobenzene] and 3,3'-[1,5,7,11-tetraoxaspiro[5.5]undecane -3,9-diylbis(3,1-propanediylthio)]bis[1-propanol] (9CI) OTHER CA INDEX NAMES:CN 1,5,7,11-Tetraoxaspiro[5.5]undecane, 1-propanol deriv.CN 1-Propanol, 3,3'-[1,5,7,11-tetraoxaspiro[5.5]undecane-3,9- diylbis(3,1-propanediylthio)]bis-, polymer with hexanedioyl dibromide and 1,1'-methylenebis[4-isocyanatobenzene] (9CI)CN Benzene, 1,1'-methylenebis[4-isocyanato-, polymer with hexanedioyldibromide and 3,3'-[1,5,7,11-tetraoxaspiro[5.5] undecane-3,9-diylbis(3,1-propanediylthio)]bis[1-propanol] (9CI)


100100

=> d str

(CH2)3 (CH2)3(CH2)3(CH2)3 SO

O

O

OOHSHO

(CH2)4 BrBr CC

OO

OCN NCO

CH2


101101

/INS.HP/INS.HP - Index Name Segments: Heading Parent - Index Name Segments: Heading Parent

CA Index names onlyCA Index names onlyAll fragments from Heading Parent All fragments from Heading Parent

(Natural, Basic, Recombined)(Natural, Basic, Recombined)


102102

Index Name Segment: Heading ParentIndex Name Segment: Heading Parent


INS.HP


103103

/INS.NHP - Index Name Segment: NonHeading Parent/INS.NHP - Index Name Segment: NonHeading Parent

CA Index names onlyCA Index names only All fragments not in Heading Parent All fragments not in Heading Parent

(Natural, Basic, Recombined)(Natural, Basic, Recombined)


104104

CN Cyclopenta[b]pyrrole-2-carboxylic acid, 1-[(2S)-2- [[(1S)-1-(ethoxycarbonyl)-3-phenylpropyl]amino]-1- oxopropyl]octahydro-, (2S,3aS,6aS)- (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Cyclopenta[b]pyrrole-2-carboxylic acid,1-[2-[[1- (ethoxycarbonyl)-3-phenylpropyl]amino]-1- oxopropyl]octahydro-,[2S-[1[R*(R*)],2.alpha.,3a.beta.,6a.beta.]]-OTHER NAMES:CN AltaceCN HOE 498CN RamiprilCN Tritace

INS.NHP

/INS.NHP - Index Name Segment: NonHeading Parent/INS.NHP - Index Name Segment: NonHeading Parent


105105

=> indole/hpL1 6687 INDOLE/HP => indole/ins.hpL2 204295 INDOLE/INS.HP => (indole(l)amin#)/ins.hpL4 9195 (INDOLE(L)AMIN#)/INS.HP => d in L4 ANSWER 1 OF 9195 REGISTRY COPYRIGHT 2002 ACSIN 1H-Indole-3-ethanamine, N,N-bis(2-phenyl-2-propenyl)- (9CI)


106106

=> indole/ins.hp(l)amin#/ins.nhpL5 37432 INDOLE/INS.HP(L)AMIN#/INS.NHP => d hit L5 ANSWER 1 OF 37432 REGISTRY COPYRIGHT 2002 ACSCN 1H-Indole-2-carboxylic acid, 3-[[[(1,3-dioxolan-2- ylmethyl)methylamino]acetyl]amino]-, methyl ester (9CI) (CA INDEX NAME)


107107

=> indole/ins.hp(l)amin#L8 45627 INDOLE/INS.HP(L)AMIN# => d hit 1,5 L8 ANSWER 1 OF 45627 REGISTRY COPYRIGHT 2002 ACSCN 1H-Indole-2-carboxylic acid, 3-[[[(1,3-dioxolan-2- ylmethyl)methylamino]acetyl]amino]-, methyl ester (9CI) (CA INDEX NAME) L8 ANSWER 5 OF 45627 REGISTRY COPYRIGHT 2002 ACSCN 1H-Indole-5-methanamine, 2,3-dihydro-N-(4-methoxyphenyl) -1-methyl- (9CI) (CA INDEX NAME)


108108

/ONS - Other Name Segment/ONS - Other Name Segment

Non-CA Index names onlyNon-CA Index names only

All fragments from non-CA Index NamesAll fragments from non-CA Index Names


109109



/ONS - Other Name Segment/ONS - Other Name Segment

110110

Polymer IndexingPolymer Indexing

Monomer-basedMonomer-based usual polymer registrationusual polymer registration Rns are assigned on the basis of monomers, even if the resulting polymer is always the same

SRU only if ...SRU only if ... well-establishedwell-established unambiguousunambiguous proven in documentproven in document


111111

CN Hexanedioyl dibromide, polymer with 1,1'-methylenebis[4- isocyanatobenzene] and 3,3'-[1,5,7,11-etraoxaspiro[5.5]undecane- 3,9-diylbis(3,1-propanediylthio)]bis[1-propanol] (9CI) OTHER CA INDEX NAMES:CN 1,5,7,11-Tetraoxaspiro[5.5]undecane, 1-propanol deriv.CN 1-Propanol, 3,3'-[1,5,7,11-tetraoxaspiro[5.5]undecane-3,9- diylbis(3,1-propanediylthio)]bis-, polymer with hexanedioyl dibromide and 1,1'-methylenebis[4-isocyanatobenzene] (9CI)CN Benzene, 1,1'-methylenebis[4-isocyanato-, polymer with hexanedioyldibromide and 3,3'-[1,5,7,11-tetraoxaspiro[5.5] undecane-3,9-diylbis(3,1-propanediylthio)]bis[1-propanol] (9CI)


Polymer Indexing (Polymer Indexing (Monomer-basedMonomer-based))

112112



Diacid + DiolDiacid + DiolDiacid halid + DiolDiacid halid + DiolDiester + DiolDiester + Diol

PolyesterPolyester

113113



26062-94-2 1,4-Benzenedicarboxylic acid, polymer with 1,4-butanediol

59822-52-51,4-Benzenedicarbonyl dichloride, polymer with 1,4-butanediol

52237-47-51,4-Benzenedicarboxylic acid, diethyl ester, polymer with 1,4-butanediol

114114


Polymer Indexing (SRU-based)Polymer Indexing (SRU-based)

25038-59-9CN Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)

C O

O

CH2 CH2 O

C

O n

115115

Chemical Names searchingChemical Names searching=> "poly(ethylene terephthalate)"/cnL1 1 "POLY(ETHYLENE TEREPHTHALATE)"/CN => d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN RN 25038-59-9 REGISTRYCN Poly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl)OTHER NAMES:. . . . . . . . . . . . . . . . .CN Poly(ethylene terephthalate)

C O

O

CH2 CH2 O

C

O n

116116

POLYLINK

With the command Polylink you get the RNS for:

All possible copolymers that would lead to the same final polymer

The corrisponding SRUs

117117

POLYLINK

=> fil reg=> "poly(ethylene terephthalate)"/cnL1 1 "POLY(ETHYLENE TEREPHTHALATE)"/CN => d L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2005 ACS on STN CN Poly(oxyPoly(oxy-1,2-ethanediyloxycarbonyl-1,4-phenylenecarbonyl) (9CI) RN 25038-59-9 REGISTRY. . . . . . . . . . . . . . . . . . . . . . .**RELATED POLYMERS AVAILABLE WITH POLYLINK**

C O

O

CH2 CH2 O

C

O n

118118

POLYLINK

=> polylink l1 L2 39 POLYLINK L1 => d scan

119119

POLYLINK IN 1,4-Benzenedicarboxylic acid, polymer with dimethyl 1,4- benzenedicarboxylate and 1,2-ethanediol (9CI) CM 1

CM 2

CM 3

OMe

MeO

C

O

C

O

CH2 CH2HO OH

CO2H

HO2C

120120

POLYLINK

IN 1,4-Benzenedicarboxylic acid, mono(2-hydroxyethyl) ester, homopolymer (9CI) CM 1

HO2C

C O

O

CH2 CH2 OH

121121

POLYLINK

IN 1,4-Benzenedicarboxylic acid, polymer with 1,2-dibromoethane

CM 1

CM 2

CH2 CH2Br Br

CO2H

HO2C

122122

POLYLINK

Find the copolymer of terephthalic acid and 1,4-butylene glycol. Are there other copolymer entries that will lead to the same final product?

123123

POLYLINK=> fil reg=> terephthalic acid/cnL1 1 TEREPHTHALIC ACID/CN => 1,4-butylene glycol/cnL2 1 1,4-BUTYLENE GLYCOL/CN => sel l1 rn SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L3 SEL L1 1- RN : 1 TERM => sel l2 rn SmartSELECT INITIATED New TRANSFER and ANALYZE Commands Now AvailableSee HELP TRANSFER and HELP ANALYZE for Details L4 SEL L2 1- RN : 1 TERM

124124

POLYLINK

=> l3/crn and l4/crn and nc=2 and pms/ci

L7 1 L5 AND L6 AND NC=2 AND PMS/CI => polylink l7 L8 16 POLYLINK L7 => d scan

125125

POLYLINK

(CH2)4

(CH2)4

C O

O

C

OH

O

O

HO

Cl

Cl

C

O

C

O

126126

POLYLINK

(CH2)4C O

O

C

O

O n

127127

SRU SearchingSRU Searching

““Poly(“?/CNPoly(“?/CN retrieves SRU’s (CA Index Name) retrieves SRU’s (CA Index Name)

SRU often in nameSRU often in name

Structure searching has refinement filterStructure searching has refinement filter


Polymer Indexing (SRU-based)Polymer Indexing (SRU-based)

128128

““Poly(“?/CNPoly(“?/CN retrieves SRU’s retrieves SRU’s

=> "poly("?/cnL1 212993 "POLY("?/CN => "poly("?/hpL2 203551 "POLY("?/HP => "poly("?/onsADDITIONAL CHARACTERS REQUIRED AFTER '?' FOR LEFT TRUNCATION => "poly("?/ins.hpADDITIONAL CHARACTERS REQUIRED AFTER '?' FOR LEFT TRUNCATION

=> l1 not l2L3 9442 L1 NOT L2

129129

=> d 1-5 in L3 ANSWER 1 OF 9442 REGISTRY COPYRIGHT 2005 ACS on STN IN Ethenol, homopolymer, hydroxybutanedioate (9CI). . . . . . . . . . . . . . . . .

=> d 1-5 hit L3 ANSWER 1 OF 9442 REGISTRY COPYRIGHT 2005 ACS on STN OTHER NAMES:CN Poly(vinyl alcohol) D,L-malate . . . . . . . . . . . . . . . . . .

=> d 1-5 mf L3 ANSWER 1 OF 9442 REGISTRY COPYRIGHT 2005 ACS on STN MF C4 H6 O5 . x (C2 H4 O)x . . . . . . . . . . . . . . . . . .

““Poly(“?/CNPoly(“?/CN retrieves SRU’s retrieves SRU’s

130130


=> fil reg => "poly("?/hpL1 203551 "POLY("?/HP => sruL2 11335 SRU => l2 not l1L3 93 L2 NOT L1

131131


=> d in mf L3 ANSWER 1 OF 93 REGISTRY COPYRIGHT 2005 ACS on STN IN Benzenesulfonic acid, 4-methyl-, ester with -hydro-- hydroxypoly(oxy-1,4-butanediyl) (9CI)MF C7 H8 O3 S . x (C4 H8 O)n H2 O => d hit L3 ANSWER 1 OF 93 REGISTRY COPYRIGHT 2005 ACS on STN OTHER NAMES: CN Tetrahydrofurane homopolymer, sru, p-toluenesulfonate => l1 or l2L4 203644 L1 OR L2

132132

Structure searching SRUStructure searching SRU

There are three screens for There are three screens for searching SRUs by structuresearching SRUs by structure::

20682068 SRU genericSRU generic

20692069 SRU with end groupSRU with end group

20702070 SRU without end goup SRU without end goup

133133

Structure searching SRUStructure searching SRU=> fil reg => screen 2068L1 SCREEN CREATED => Uploading C:\Program Files\stnexp\Queries\SRU2.str L2 STRUCTURE UPLOADED => dL2 HAS NO ANSWERSL2 STR

NH

O

O

NH

134134


=> l1 and l2 exa full L4 2 SEA EXA FUL L1 AND L2

C NH

OC NH

O

n

135135


=> polylink l4 L5 21 POLYLINK L4 => d scan

Cl

Cl

C

O

C

O

NH2

H2N

NH2

H2N

CO2H

HO2C

136136

Broad Substance ClassesBroad Substance Classes

137137

Class Identifiers (/CI)Class Identifiers (/CI) Classes of substancesClasses of substances => S ALLOY/CI=> S ALLOY/CI

Number of Components (/NC)Number of Components (/NC) => S 3-4/NC=> S 3-4/NC


138138

Class IdentifiersClass Identifiers ALLOYALLOY CONCEPTCONCEPT COORDINATIONCOORDINATION COMPONENT COMPONENT **

GENERICGENERIC INCOMPLETELY DEFINEDINCOMPLETELY DEFINED MANUALMANUAL

MINERALMINERAL MIXTUREMIXTURE POLYMERPOLYMER RADICAL IONRADICAL ION RING PARENTRING PARENT TABULAR INORGANICTABULAR INORGANIC UVCBUVCB

** COMPONENT is not searchable


139139

ALLOYALLOY - AYS - AYS

=> S AYS/CI=> S AYS/CI

COORDINATION COMPOUNDSCOORDINATION COMPOUNDS - CCS - CCS

=> S CCS/CI=> S CCS/CI

Class Identifier (/CI)Class Identifier (/CI)


140140

CONCEPTCONCEPT - CTS - CTS

GENERIC REGISTRATIONGENERIC REGISTRATION - GRS - GRS

UVCB = CTS or GRSUVCB = CTS or GRS



141141

=> cts/ci=> cts/ci

L1 27698 CTS/CI L1 27698 CTS/CI

=> grs/ci=> grs/ci

L2 14973 GRS/CI L2 14973 GRS/CI

=> (grs or cts)/ci=> (grs or cts)/ci

L3 42671 (GRS OR CTS)/CIL3 42671 (GRS OR CTS)/CI

=> uvcb/ci=> uvcb/ci

L4 42671 UVCB/CIL4 42671 UVCB/CI



142142

=> d l1 50 => d l1 50

L1 ANSWER 50 OF 27698 REGISTRY. . .L1 ANSWER 50 OF 27698 REGISTRY. . .

RN 389130-28-3 REGISTRY *RN 389130-28-3 REGISTRY *

* Use of this CAS Registry Number alone as a * Use of this CAS Registry Number alone as a search term in other STN files maysearch term in other STN files may

result in incomplete search results. For result in incomplete search results. For additional information, enter HELPadditional information, enter HELP

RN* at an online arrow prompt (=>).RN* at an online arrow prompt (=>).

CN CN SiloxanesSiloxanes and and SiliconesSilicones,. . . . . . .,. . . . . . .

MF MF UnspecifiedUnspecified

CI PMS, MAN, CI PMS, MAN, CTSCTS



143143

=> d l2 50=> d l2 50

L2 ANSWER 50 OF 14973 REGISTRY. . . .L2 ANSWER 50 OF 14973 REGISTRY. . . .

RN 391232-91-0 REGISTRY *RN 391232-91-0 REGISTRY *

* * Use of this CAS Registry Number alone as a Use of this CAS Registry Number alone as a search term in other STN files maysearch term in other STN files may

result in incomplete search results. For result in incomplete search results. For additional information, enter HELPadditional information, enter HELP

RN* at an online arrow prompt (=>).RN* at an online arrow prompt (=>).

CN CN Iron, chloro diethylene glycolIron, chloro diethylene glycol. . . .. . . .

MF MF UnspecifiedUnspecified

CI MAN, CI MAN, GRSGRS



144144

INCOMPLETELY DEFINED SUBSTANCESINCOMPLETELY DEFINED SUBSTANCES - IDS - IDS



145145

=> ids/ci=> ids/ci

L1 247710 IDS/CI L1 247710 IDS/CI

=> d => d

L1 ANSWER 1 OF 216023 REGISTRY L1 ANSWER 1 OF 216023 REGISTRY

RN 396133-59-8 REGISTRYRN 396133-59-8 REGISTRY

CN INDEX NAME NOT YET ASSIGNEDCN INDEX NAME NOT YET ASSIGNED

MF C10 H15 N O2MF C10 H15 N O2

CI IDSCI IDS



146146

CH2 CH2D1 OH

CH2CH2 NHHO D1



147147

=> l1 and no rsd/fa=> l1 and no rsd/fa

20529165 NO RSD/FA20529165 NO RSD/FA

L2 51315 L1 AND NO RSD/FA L2 51315 L1 AND NO RSD/FA

=> d => d

L2 ANSWER 1 OF 51315 REGISTRY L2 ANSWER 1 OF 51315 REGISTRY


CN INDEX NAME NOT YET ASSIGNEDCN INDEX NAME NOT YET ASSIGNED

MF (C25 H24 N2 O6)nMF (C25 H24 N2 O6)n

CI CI IDSIDS, PMS, MAN, PMS, MAN



148148

=> l2 and cn/fa not pms/ci=> l2 and cn/fa not pms/ci

L3 31553 L2 AND CN/FA NOT PMS/CIL3 31553 L2 AND CN/FA NOT PMS/CI

=> d=> d

L3 ANSWER 1 OF 31553 REGISTRYL3 ANSWER 1 OF 31553 REGISTRY


CN Octane, 1-bromodichloro- (9CI) CN Octane, 1-bromodichloro- (9CI)

MF C8 MF C8 H15H15 Br Cl2 Br Cl2

CI CI IDSIDS

(CH2)7Me Br

ClD1( )2



149149

=> l3 and c h/elf=> l3 and c h/elf

276569 C H/ELF276569 C H/ELF

L4 1101 L3 AND C H/ELFL4 1101 L3 AND C H/ELF

=> d=> d



150150


CN HexacosCN Hexacoseneene, (Z)- (9CI)(CA INDEX NAME), (Z)- (9CI)(CA INDEX NAME)

MF C26 MF C26 H52H52

CI CI IDSIDS

SR CASR CA

LC STN Files: CA, CAPLUSLC STN Files: CA, CAPLUS

CM 1CM 1

CRN 630-01-3CRN 630-01-3

CMF C26 CMF C26 H54H54

(CH2)24Me Me



151151

IN PentatriacontIN Pentatriaconteneene, , dimethyldimethyl- (9CI)- (9CI)MF MF C37 H74C37 H74CI CI IDSIDS CM 1CM 1



(CH2)33 MeMe

MeD1( )2

152152

IN 1-Pentatriacontene, 13,17-dimethyl-, (13R,17R)- (9CI)IN 1-Pentatriacontene, 13,17-dimethyl-, (13R,17R)- (9CI)

MF C37 H74MF C37 H74

Absolute stereochemistry. Rotation (-).



(CH2)3(CH2)17 (CH2)10

Me Me

MeCH2R R

153153

MANUAL REGISTRATIONMANUAL REGISTRATION - MAN - MAN

• Substances which cannot be processed (> 253 At.)Substances which cannot be processed (> 253 At.)

• Substances with unknown or generic structureSubstances with unknown or generic structure

• Multicomponents with one uknown structureMulticomponents with one uknown structure



154154

MINERALSMINERALS - MNS - MNS

MIXTURESMIXTURES - MXS - MXS

POLYMERSPOLYMERS - PMS - PMS

RADICAL IONSRADICAL IONS - RIS - RIS

TABULAR INORGANICSTABULAR INORGANICS - TIS - TIS



155155

RING PARENTRING PARENT - RPS - RPS



156156

=> rps/ci=> rps/ci

L1 129663 RPS/CIL1 129663 RPS/CI

=> d ide rsd=> d ide rsd


CN 1H-1,3,2,5-Azaphosphadiborole (9CI) CN 1H-1,3,2,5-Azaphosphadiborole (9CI)

(CA INDEX NAME)(CA INDEX NAME)

MF C H2 B2 N PMF C H2 B2 N P

CI RPSCI RPS

SR CA Index Guide or Ring Systems HandbookSR CA Index Guide or Ring Systems Handbook



158158

COMPONENTCOMPONENT - COM (not searchable) - COM (not searchable)



159159

=> styrene/cn

L1 1 STYRENE/CN

=> d

L1 ANSWER 1 OF 1 REGISTRY COPYRIGHT

RN 100-42-5 REGISTRY

CN Benzene, ethenyl- (9CI)

. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .

CI COMCOM

. . . . . . . . . . . . . . . . . .. . . . . . . . . . . . . . . . . .



160160

Component Registry NumbersComponent Registry Numbers

161161

Component Registry Numbers (/CRN)Component Registry Numbers (/CRN) Search for substances as componentsSearch for substances as components => S 50-00-0/CRN=> S 50-00-0/CRN


162162

=> FILE REGISTRY=> S 103475-41-8L1 1=> D SCAN

IN 1H-Pyrazole-3-propanamide, 5-(4-chlorophenyl)-N-hydroxy-1-(4- methoxyphenyl)-N-methyl- (9CI)MF C20 H20 Cl N3 O3CI COM

Me

OMe

Cl

CH2CH2C NN

O

N

HO


163163

=> S 103475-41-8/CRNL2 1…

=> D SCANooo

MF C20 H20 Cl N3 O3 . Na

Me

OMe

Cl

CH2CH2C NN

O

N

HO

Na


164164

=> s 138326-66-6L1 1 138326-66-6 (138326-66-6/RN)=> d L1 ANSWER 1 OF 1 REGISTRYRN 138326-66-6 . . . . . . . . . . . . . . . . . .MF C12 H18 N2 O . C2 H4 O2 (2 components)


165165

CM 1 CRN 21930-98-3 CMF C12 H18 N2 O

Absolute stereochemistry.

i-BuNHPh

O

NH2

S


166166

CM 2 CRN 64-19-7 CMF C2 H4 O2

C CH3

O

HO


167167

=> 133183-66-1L2 1 133183-66-1 (133183-66-1/RN) => d

L2 ANSWER 1 OF 1 REGISTRYRN 133183-66-1 REGISTRYCN Acetic acid, samarium-153Sm salt (9CI) MF C2 H4 O2 . x Sm (2 components)


168168

CRN (64-19-7) (Only one RN)

C CH3

O

HO

153Sm(x)x


169169

No CRN for component consisting of only: • one nucleous• one nucleous and Hydogen


170170

=> 64-19-7/crn and 3/ncL3 2457 64-19-7/CRN AND 3/NC

=> 64-19-7/crn and pms/ciL4 2389 64-19-7/CRN AND PMS/CI

=> 64-19-7/crn and pms/ci and nc=2L5 240 64-19-7/CRN AND PMS/CI AND NC=2


171171

=> 100-42-5/crn and 79-06-1/crnL6 1721 100-42-5/CRN AND 79-06-1/CRN

=> 100-42-5/crn and 79-06-1/crn and nc=2L7 3 100-42-5/CRN AND 79-06-1/CRN AND NC=2


172172

(CH2)7

Et

HO2C

Find all RNs of this compound, and isolate, as far as possible, the stereoisomers. Find, then, all the salts, for all the retrived compounds.

Skills Practice

9,12,15-Octadecatrienoic acid

c18h30o2/mf

173173

=> fil reg

=> c18h30o2/mfL1 1536 C18H30O2/MF

=> l1 and 9,12,15 octadecatrienoicL2 26 L1 AND 9,12,15 OCTADECATRIENOIC

=> d scan

174174

=> 9,12,15 octadecatrienoic(l)(z or 9z) (notl)(e or 9e or 12e or 15e) and c18h30o2/mfL3 13 9,12,15 . . . . . . .

(CH2)7

Et

HO2CZ Z Z

CIS IsomersCIS Isomers

175175

=> 9,12,15 octadecatrienoic(l)(e or 9e) (notl)(z or 9z or 12z or 15z) and c18h30o2/mf (o L1)L4 1 9,12,15 . . . . . . . .

(CH2)7EtHO2C

E E E

TRANS IsomersTRANS Isomers

176176

=> l3 or l4L5 14 L3 OR L4 => l2 not l5L6 12 L2 NOT L5 => l6 and (z or e or 9z or 9e) L7 9 L6 AND (Z OR E OR . . .

CIS,TRANS IsomersCIS,TRANS Isomers

177177

(CH2)7

Et

HO2CE

Z Z

(CH2)7 EtHO2C

Z E E

178178


(CH2)7 EtHO2C CH CH CH2 CH CH CH2 CH CH

(CH2)7 EtCH CH CH2 CH CH14C CH2

O

HO CH CH

Not defined IsomersNot defined Isomers

179179

=> sel l2 rn SmartSELECT INITIATED L9 SEL L2 1- RN : 26 TERMS

=> c18h30o2/mf and 9,12,15 octadeca. .L2 26

Searching salts using RNs Searching salts using RNs

180180

=> l9/crn and nc=2 and salt L10 22 L9/CRN AND NC=2 AND SALT

(CH2)7

Et

HO2CZ Z Z

Na

Searching salts using RNs Searching salts using RNs

181181

=> c18h30o2 and octadecatrienoic and nc=2 and salt

L11 45 c18h30o2 AND . . . . .

Searching salts using MF in BI Searching salts using MF in BI

182182

=> l11 not l10L12 24 L11 NOT L10

MF RNs

MF Only

183183

9,11,13-Octadecatrienoic acid,sodium salt,(9Z,11E,13Z)

(CH2)7

n-Bu

HO2CZ E

Z

NaWhithin compounds due only to MF, there are compounds with positions of === not correct

Whithin compounds due only to MF, there are compounds with positions of === not correct

184184

Octadecatrienoic acid, sodium salt (9CI)

MF C18 H30 O2 . NaCI IDS

(CH2)16 MeHO2C

But there are also not defined compounds (IDS) perhaps interestingBut there are also not defined compounds (IDS) perhaps interesting

185185

=> l10 not l11L13 11 L10 NOT L11

RNs MF

RNs Only

186186

CN Pyridoxamine, monolinolenatemonolinolenate (salt) (8CI)

(CH2)7

Et

HO2CZ Z Z

CM 1 CRN 463-40-1463-40-1 CMF C18 H30 O2

Compound selected only with RN

187187

Find Patents in CAPlus on: Find Patents in CAPlus on: L-IBUPROFENL-IBUPROFEN

Skills Practice

188188

=> file reg

=> l-ibuprofen/cnL1 1 L-IBUPROFEN/CN => fil caplus

=> l1 and p/dt 504 L1 3801241 P/DTL2 5858 L1 AND P/DT


189189

=> fil reg=> d l1 CICI COMCI COM

=> sel l1 rn

L3 SEL L1 1- RN : 1 TERM => l3/crnL4 26 L3/CRN


190190

=> l4 and p/dtL5 11 L4 AND P/DT


=> fil caplus

=> l5 or l2L7 63 L5 OR L2


191191

=> fil reg

=> d l1 in IN Benzeneacetic acid, a-methyl-4-(2- methylpropyl)-, (aR)- (9CI)

=> sel l1 mf L8 SEL L1 1- MF : 1 TERM

=> l8 and (benzeneacetic acid)/hp(l)(4(w)2(w)methyl propyl)/ins.nhp

L12 9 L11 AND (BENZENEACETIC ACID)/HP(L)(4(W)2 (W)METHYLPROPYL)/INS.NHP


192192

=> sel l13 rn L14 SEL L13 1- RN : 8 TERMS => l14/crnL15 274 L14/CRN => l13 or l15L16 282 L13 OR L15

=> l12 not l1L13 8 L12 NOT L1


193193

=> fil caplus

=> l16 and p/dtL17 2046 L16 AND P/DT

=> l17 not l7L18 19881988 L17 NOT L7 => l7 not l17L19 55 L7 NOT L17


194194

File Segment (/FS)File Segment (/FS)Registry Number Locator (/LC)Registry Number Locator (/LC)Field Availibility (/FA)Field Availibility (/FA)Polymer Class Terms (/PCT)Polymer Class Terms (/PCT)References (/REF.CA)References (/REF.CA)Update Date (/UP)Update Date (/UP)


195195

File Segments (/FS)File Segments (/FS)NUCLEICNUCLEIC PROTEINPROTEINSEQUENCESEQUENCESTEREOSEARCHSTEREOSEARCH


196196

File Segments (/FS)File Segments (/FS)=> e a/fs**** START OF FIELD ****E2 7990870 3D/FSE3 0 --> A/FSE4 16718848 ACID/FSE5 7990870 CONCORD/FSE6 16718848 NS/FSE7 16718848 NUCLEIC/FSE8 1248907 PROTEIN/FSE9 1248907 PS/FSE10 17967755 SEQUENCE/FSE11 4583492 STEREOSEARCH/FS**** END OF FIELD ****


197197

Registry Number Locator (/LC)Registry Number Locator (/LC)

=> pd/elsL1 91793 PD/ELS => l1 and casreact/lc 2526739 CASREACT/LCL2 7448 L1 AND CASREACT/LC => d


198198

Registry Number Locator (/LC)Registry Number Locator (/LC)

L2 ANSWER 1 OF 7448 REGISTRY RN 389582-21-2 REGISTRYCN Palladium, [(1,2,3-. . . MF C16 H17 Br N4 PdSR CALC STN Files:CA,CAPLUS,CASREACTCASREACT


199199

Field Availibility (/FA)Field Availibility (/FA)

RSD/FARSD/FA limit search to ring-containing substanceslimit search to ring-containing substances => S L7 AND RSD/FA=> S L7 AND RSD/FA

NO RSD/FANO RSD/FA limit search to acyclic substanceslimit search to acyclic substances => S L7 AND NO RSD/FA => S L7 AND NO RSD/FA (better: => S L7 not RSD/FA)(better: => S L7 not RSD/FA)


200200

Polymer Class TermsPolymer Class Terms

Generic polymer searchingGeneric polymer searchingTwo typesTwo types

Complete term e.g.; polyamideComplete term e.g.; polyamide Formed term e.g.; polyamide formedFormed term e.g.; polyamide formed

function is formed in polymerization reaction


201201


=> e a/pct**** START OF FIELD ****

E3 0 --> A/PCTE4 12018 AMINO RESIN/PCTE5 12018 AR/PCTE6 7441 CHLOROPOLYMER/PCTE7 7441 CLPO/PCTE8 575 DBLSTR/PCTE9 575 DOUBLE STRAND/PCTE10 45399 EP/PCTE11 45399 EPOXY RESIN/PCTE12 9968 FLPO/PCT


202202

. . . . . . . . . . . . . . . . . . .E59 11478 POLYACETYLENE/PCTE60 302263 POLYACRYLIC/PCT. . . . . . . . . . . . . . . . . . .E63 81752 POLYAMIDE/PCTE64 61725 POLYAMIDE FORMED/PCT. . . . . . . . . . . . . . . . . E96 33317 POLYOLEFIN/PCT => e96L1 33317 POLYOLEFIN/PCT



203203

=> l1 and ("poly("?/hp or sru) 203549 "POLY("?/HP 11335 SRUL2 1068 L1 AND ("POLY("?/HP OR SRU) => d scan L2 1068 ANSWERS REGISTRY COPYRIGHT 2005 ACS on STN IN Poly(oxy-1,2-ethanediyl), -hydro--hydroxy-, polymer with 1,2-diisocyanatoethane and ethene (9CI)MF (C4 H4 N2 O2 . (C2 H4 O)n H2 O . C2 H4)x



204204

Find two component polyacrylics that have entered the file between June 1, 2001 and December 31, 2001.

Isolate the non-acrylic monomers.



205205

1. Retrieve new polyacrylics1. Retrieve new polyacrylics

2. Extract the monomers2. Extract the monomers

3. Remove acrylic monomers3. Remove acrylic monomers

4. Refine 4. Refine

5. Display results 5. Display results


206206

=> Fil reg

=> S POLYACRYLIC/PCT AND 2/NC AND 20010600- 20011299/ED

250425 POLYACRYLIC/PCT 2539977 2/NC 1107298 20010600-20011299/ED (20010600-20011299/ED)L1 473 POLYACRYLIC/PCT AND 2/NC AND 20010600- 20011299/ED

Entry Date (ED) format is YYYYMMDD


Is it possible to span the time with RNs?Is it possible to span the time with RNs?

207207


=> help rnyear Date Highest RN at Start Date Highest RN at Start of the Year of the Year Apr 1968 16622-15-4 Jan 1986 99602-93-4 Jan 1969 19266-84-3 Jan 1987 106016-49-3 Jan 1970 23777-27-7 Jan 1988 112087-31-7 Jan 1971 28427-77-2 Jan 1989 118203-34-2 Jan 1972 33923-68-1 Jan 1990 124508-13-0 Jan 1973 38053-94-0 Jan 1991 131232-32-1 Jan 1974 50584-17-3 Jan 1992 138207-46-2 Jan 1975 53965-72-3 Jan 1993 145163-46-8 Jan 1976 57866-58-7 Jan 1994 152057-46-0 Jan 1977 61446-10-4 Jan 1995 159909-17-8 Jan 1978 65229-06-3 Jan 1996 172015-77-9 Jan 1979 68936-58-3 Jan 1997 184695-79-2 Jan 1980 72467-42-6 Jan 1998 199381-15-2 Jan 1981 76081-80-6 Jan 1999 216431-13-9 Jan 1982 80387-00-4 Jan 2000 252063-50-6 Jan 1983 84081-56-1 Jan 2001 312487-43-7 Jan 1984 88343-58-2 Jan 2002 380148-72-1 Jan 1985 94160-44-8 Jan 2003 477930-11-3

208208

Broad Substance ClassesBroad Substance Classes=> help rnweek Update Date Highest RN Update Date Highest RN ----------- ---------- ----------- ---------- Jan 12, 2003 478784-40-6 Jul 12, 2002 438526-10-4 Jan 5, 2003 478133-69-6 Jul 5, 2002 437600-19-6 Dec 29, 2002 477761-07-2 Jun 28, 2002 435268-39-6 Dec 22, 2002 477520-59-5 Jun 23, 2002 433282-46-3 Dec 15, 2002 476300-36-4 Jun 16, 2002 431035-49-3 Dec 8, 2002 475460-75-4 Jun 9, 2002 427875-85-2 Dec 1, 2002 474745-06-7 Jun 2, 2002 424787-52-0 Nov 24, 2002 474353-54-3 May 26, 2002 421765-92-6 Nov 17, 2002 473759-27-2 May 19, 2002 418753-34-1 Nov 10, 2002 472955-11-6 May 12, 2002 414856-11-4 Nov 3, 2002 469858-87-5 May 5, 2002 411206-65-0 Oct 27, 2002 466637-52-5 Apr 28, 2002 408492-65-9 Oct 20, 2002 463296-69-7 Apr 21, 2002 406458-32-0 Oct 13, 2002 460983-97-5 Apr 14, 2002 405196-24-9 Oct 6, 2002 459408-49-2 Apr 7, 2002 404565-89-5 Sep 29, 2002 457047-85-7 Mar 31, 2002 403694-27-9 Sep 22, 2002 453594-96-2 Mar 24, 2002 402713-83-1 Sep 15, 2002 451445-11-7 Mar 17, 2002 401569-84-4 Sep 8, 2002 448182-31-8 Mar 10, 2002 400003-05-6 Aug 30, 2002 445510-21-4 Mar 3, 2002 397841-96-2 Aug 24, 2002 444843-63-4 Feb 24, 2002 395057-20-2 Aug 16, 2002 444143-26-4 Feb 17, 2002 393056-44-5 Aug 9, 2002 443534-23-4 Feb 10, 2002 391197-12-9 Aug 2, 2002 442511-89-9 Feb 3, 2002 389104-52-3 Jul 26, 2002 440626-06-2 Jan 27, 2002 387334-74-9 Jul 19, 2002 439659-48-0 Jan 20, 2002 385365-97-9

209209

=> TRANSFER 1- L1 CRN /RN

L2 TRANSFER L1 1- CRN : 542 TERMSL3 542 L2/RN

TRANSFER extracts the Component Registry Numbers (CRN) and searches them in the Registry Number (RN) field


How to remove the acrylic monomers?

210210


=> fil reg => acrylic acid/cnL4 1 ACRYLIC ACID/CN => d cn L4 ANSWER 1 OF 1 REGISTRY COPYRIGHT 2003 ACSCN 2-Propenoic acid (9CI) (CA INDEX NAME)OTHER CA INDEX NAMES:CN Acrylic acid (6CI, 7CI, 8CI)

211211

=> S L3 NOT (?ACRYLIC?/CNS OR 2-PROPEN?) 34120 ?ACRYLIC?/CNS 12757909 2 919168 PROPEN? 774726 2-PROPEN? (2(W)PROPEN?)L4 211 L3 NOT (?ACRYLIC?/CNS OR 2-PROPEN?)


212212

References: (/REF.CA) or (/REF.CAOLD)References: (/REF.CA) or (/REF.CAOLD)

=> indol#/hp and ref.ca>50 6688 INDOL#/HP 60181 REF.CA>50L1 73 INDOL#/HP AND REF.CA>50 => d


213213

CN IndoleIndole, 3-[2-(4-piperidyl)ethyl]-(7CI). . . . . . . . . . . . . . . . . . . . .

120120 REFERENCES IN FILE CA (1967 TO DATE)

3 REFERENCES IN FILE CAOLD (PRIOR TO 1967)



214214

=> indol#/hp and ref.caold>5 6688 INDOL#/HP 45535 REF.CAOLD>5L2 115 INDOL#/HP AND REF.CAOLD>5 => d



215215

CN CN IndoleIndole, 3-(. . . . .. , 3-(. . . . ..

. . . . . . . . . . .. . ... . . . . . . . . . .. . ..

66 REFERENCES IN FILE CAOLD (PRIOR TO REFERENCES IN FILE CAOLD (PRIOR TO 1967)1967)



216216


Find the compound with the greatest number Find the compound with the greatest number of references in CAPlusof references in CAPlus

217217


=> fil reg => ref.caplus>10000L1 751 REF.CAPLUS>10000 => help sortThe SORT command is used to rearrange the records in your search. . . . . . . . . . . . . . . . . . . . . => sortENTER (L1), L#, OR L# RANGE:l1SORT ENTIRE ANSWER SET? (Y)/N:.ENTER SORT FIELDS AND SORT DIRECTION (?):ref dPROCESSING COMPLETED FOR L1 L2 751 SORT L1 REF D

218218


L2 ANSWER 1 OF 751 REGISTRY COPYRIGHT 2005 ACS on STN **PROPERTY DATA AVAILABLE IN THE 'PROP' FORMAT** 477417 REFERENCES IN FILE CA (1907 TO DATE) 24859 REFERENCES TO NON-SPECIFIC DERIVATIVES IN FILE CA 477667477667 REFERENCES IN FILE CAPLUS (1907 TO DATE) 2 REFERENCES IN FILE CAOLD (PRIOR TO 1967)

Cu

219219

Find structural repeating units of fluorene-containing polymers. Not bi- or tri-fluorene.

Skills Practice

220220

1. Use left-truncation in /CNS to find1. Use left-truncation in /CNS to find fluorenes fluorenes

2. Use PMS/CI to restrict to polymers2. Use PMS/CI to restrict to polymers

3. Find SRU’s using the /HP index3. Find SRU’s using the /HP index

4. Refine results4. Refine results

221221

=> E FLUOREN/CNS 5E1 1 FLUORELLESTADITE/CNSE2 1 FLUOREMBICHIN/CNSE3 51776 --> FLUORENFLUOREN/CNSE4 2 FLUORENFLUORENACENE/CNSE5 2 FLUORENFLUORENACENEDIONE/CNS

=> E LEFT FLUORENYL/CNS 5E1 1 FLUORENSCENS/CNSE2 1 FLUORENSOVITE/CNSE3 445 --> FLUORENYLFLUORENYL/CNSE4 2 ALLYLFLUORENYLFLUORENYL/CNSE5 1 AMINOFLUORENYLFLUORENYL/CNS

222222

=> S ?FLUOREN?/CNS NOT (?BIFLUOREN ... 84521 ?FLUOREN?/CNS 238 ?BIFLUOREN?/CNS 198 ?DIFLUOREN?/CNSL1 84094 ?FLUOREN?/CNS NOT (?BIFLUOREN? OR ?DIFLUOREN?)/CNS

223223


=> S L1 AND PMS/CI L2 4548 L1 AND PMS/CI

PMS/CI to include only polymers

224224


=> S L1 AND PMS/CI L2 4548 L1 AND PMS/CI

=> S L2 AND "POLY("?/HP 176797 "POLY("?/HPL3 1333 L2 AND "POLY("?/HP

Use POLY( in quotes because parentheses are system characters

225225

=> D SCANL3 1333 ANSWERS REGISTRY COPYRIGHT 2001 ACSIN Poly(5,5-dioctylspiro[1,3-dioxane-2,9'- [9H]fluorene]-2,7-diyl) (9CI)MF (C32 H44 O2)nCI PMS

HOW MANY MORE ANSWERS DO YOU WISH TO SCAN? (1):0

Use NOT ?spiro?/CNS to remove spiro ring systems

226226

=> S L3 NOT ?SPIRO?/CNS 290697 ?SPIRO?/CNSL4 1311 L3 NOT ?SPIRO?/CNS

=> D SCANL4 1311 ANSWERS REGISTRY COPYRIGHT 2001 ACSIN Poly[Poly[(1,5-dimethoxy-3H-fluorene-2,6,7-triyl-3- ylidene)-3-methylidyne] (9CI)MF (C16 H10 O2)nCI PMS

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