l1 and si/els(xa)si/els L2 239 L1 AND SI/ELS(XA)SI/ELS => l1 not l2 L L1 NOT L3">

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1 REGISTRY Dictionary. 2 Find this kind of polymers: Ph-O-Si- SRU -Si-O-Ph with no Si inside the SRU Skills Practice.

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Presentation on theme: "1 REGISTRY Dictionary. 2 Find this kind of polymers: Ph-O-Si- SRU -Si-O-Ph with no Si inside the SRU Skills Practice."— Presentation transcript:

1 1 REGISTRY Dictionary

2 2 Find this kind of polymers: Ph-O-Si- SRU -Si-O-Ph with no Si inside the SRU Skills Practice

3 3 => fil reg => si/els(p)c/els(p)o/els(p)2/si and ("poly("?/hp) and rsd/fa not (ays or tis)/ci L SI/ELS(P) => l1 and si/els(xa)si/els L2 239 L1 AND SI/ELS(XA)SI/ELS => l1 not l2 L L1 NOT L3

4 4 => Uploading C:\STNEXP\Queries L4 STRUCTURE UPLOADED

5 5 => l4 full subset=l3 L6 118 SEA SUB=L3 SSS FUL L4 => l6 not (sil? or disil?)/ins.hp L7 14 L6 NOT (SIL? OR DISIL?)/INS.HP

6 6

7 7 Searching REGISTRY For Ring-Containing Compounds

8 8 General Retrieval Options zCompounds containing a specified number of rings/no rings zCompounds containing a generically defined ring system l Composed of specific elements l With a specific size/skeleton zCompounds containing a specific ring system zCompounds containing a specified number of rings/no rings zCompounds containing a generically defined ring system l Composed of specific elements l With a specific size/skeleton zCompounds containing a specific ring system

9 9 General Search Applications z Refine REGISTRY search results z Define a set of compounds based on their ring characteristics z Refine REGISTRY search results z Define a set of compounds based on their ring characteristics

10 10 => D L1 1 RN STR RSD ANSWER 1 OF 1 REGISTRY COPYRIGHT 2000 ACS RN REGISTRY Ring System Data Elemental | Elemental | Size of |Ring System| Ring | RID Analysis | Sequence |the Rings| Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ============+============+=========+===========+==========+========== C3NO |NOC3 |5 |C3NO | |1 C3N2-C3O2-C6|NCNC2-OCOC2-|5-5-6 |C8N2O2 | |1 |C6 | | | | Displaying Ring Terms

11 11 Presence of rings Number of rings Ring elements Formula of the ring system Size and/or composition of the ring system Specific ring system Increasing Precision Precision Overview

12 12 Ring Data in the REGISRY File

13 13 Ring Data in the REGISRY File Ring data are generated from: Smallest Set of Smallest Rings (SSSR) necessary to identify a ring or a ring system

14 14 Two Ring Systems: - Naphthalene - Anthracene SSSR Naphthalene: 2 C6 Rings SSSR Anthracene: 3 C6 Rings Ring Data in the REGISRY File

15 15 Bicycloheptane or Norbornane One Ring SystemSSSR: 2 C5 Ring Data in the REGISRY File C6 is not considered

16 16 Manganocene Ring Systems? 1 SSSR 10 MnC2 Ring Data in the REGISRY File C5 is not considered

17 17 Ring Data in the REGISRY File RN REGISTRY Ring System Data Elemental |Elemental | Size of |Ring System| Ring | RID Analysis | Sequence | the Rings | Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ==========+==========+============+===========+==========+========== C2Mn-C2Mn-|MnC2-MnC2-| |C10Mn | |1 C2Mn-C2Mn-|MnC2-MnC2-| | | | C2Mn-C2Mn-|MnC2-MnC2-| | | | C2Mn-C2Mn |MnC2-MnC2 | | | |

18 18 Cubane Ring Systems?1 SSSR 5 C4 Ring Data in the REGISRY File One C4 is not considered

19 19 Ring Data in the REGISRY File RN REGISTRY Ring System Data Elemental | Elemental | Size of |Ring System| Ring | RID Analysis | Sequence |the Rings| Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ============+============+=========+===========+==========+========== C4-C4-C4-C4-|C4-C4-C4-C4-| |C8 | |1 C4 |C4 | | | |

20 20 Thalidasan Ring Systems?1 SSSR 2 C5N, 4C6, C16O2 Ring Data in the REGISRY File

21 21 Ring Data in the REGISRY File RN REGISTRY Ring System Data Elemental | Elemental | Size of |Ring System| Ring | RID Analysis | Sequence | the Rings | Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ===========+===========+============+===========+==========+========== C5N-C5N-C6-|NC5-NC5-C6-| |C32N2O2 | |1 C6-C6-C6- |C6-C6-C6- |18 | | | C16O2 |OC7OC9 | | | |

22 22 Spirostan Ring Systems? 1 SSSR C4O, C5, C5O, 3C6, Ring Data in the REGISRY File

23 23 Ring Data in the REGISRY File RN REGISTRY Ring System Data Elemental | Elemental | Size of |Ring System| Ring | RID Analysis | Sequence | the Rings | Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ===========+===========+===========+===========+==========+========== C4O-C5-C5O-|OC4-C5-OC5-| |C23O2 | |1 C6-C6-C6 |C6-C6-C6 | | | |

24 24 Ring Systems? 1 SSSR C4S, C5N, C5N, C6

25 25 Ring Data Search Fields

26 26

27 27 p. 59 Defining the number of rings or ring systems NR

28 28 p. 60 Defining the number of rings or ring systems

29 29 p. 60 Defining the number of rings or ring systems

30 30 OPERATORS:  AND or (L) in the entire substance  (P) in the same component  (S) in the same ring system (only in some fields) Ring Data Search Fields

31 31 Elemental Analysis for Ring System (/EA)

32 32 Elemental Analysis This kind of search retrieves rings or ring systems, only on the basis of their element composition.

33 33 Elemental Analysis /EA  Identifies chemical elements in a ring, or ring system  Within each ring formula atoms are cited in Hill order  Ring formulas are listed in order of increasing ring size rings with less C came first  If the size is the same, rings with less C came first  Duplicate are neither removed nor compressed

34 34 Elemental Analysis C3O2 – C5 – C5N – C5N – C6 5-membered 6-membered Example:

35 35 C3N2-C3O2-C6/EA Polycyclic rings: arrange by ascending ring size then by carbon counts C3NO/EA (P) Elemental Analysis

36 36 EA EA = C10 Elemental Analysis

37 37 EA EA = C6-C6 Elemental Analysis

38 38 EAC3OS-C3O2 EA = C3OS-C3O2 Elemental Analysis

39 39 Elemental Analysis RN REGISTRY Ring System Data Elemental| Elemental | Size of |Ring System| Ring | RID Analysis | Sequence |the Rings| Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count =========+===========+=========+===========+==========+========== C3OS-C3O2 C3OS-C3O2|OCSC2-OCOC2|5-5 |C4O2S | |1 => c3o2-c3os/ea L4 0 C3O2-C3OS/EA

40 40 EA(P)2 EA = C3NS-C3N2(P)2 C6 Elemental Analysis

41 41 Elemental Analysis => (C3NS-C3N2(P)2 C6)/ea C3NS-C3N2/EA /EA.CNT C6/EA C6/EA (2/EA.CNT (T) C6/EA) L (C3NS-C3N2(P)2 C6)/EA => (C3N2-C3NS(P)2 C6)/ea 0 C3N2-C3NS/EA /EA.CNT C6/EA C6/EA (2/EA.CNT (T) C6/EA) L4 0 (C3N2-C3NS(P)2 C6)/EA

42 42 N O O EA EA = C3O2-C5-C5N-C5N-C6 Elemental Analysis

43 43 => c3n2/ea and c6/ea L C3N2/EA AND C6/EA => c3n2/ea(l)c6/ea L C3N2/EA(L)C6/EA => c3n2/ea(p)c6/ea L C3N2/EA(P)C6/EA => c3n2/ea(s)c6/ea L4 0 C3N2/EA(S)C6/EA Elemental Analysis Operators:

44 44 If you search: => c3n2/ea(p)c6/ea CM 2 CM 1 Is this answer correct? Elemental Analysis No

45 45 If you search: => c3n2/ea(p)c6/ea Elemental Analysis Is this answer correct?Yes

46 46 Elemental Analysis => c3n2/ea(p)c6/ea L Write a more precise string for isolating substances like the previous one => c3n2/ea(p)3 c6/ea L

47 47 If you search: => c3n2/ea(s)c6/ea = 0 Answers How do you search this compound in /EA? => c3n2-c6/ea Elemental Analysis

48 48 => C3-C4N-C4N-C6/EA Elemental Analysis How do you search this compound in /EA?

49 49 Which /EA search string? =>(2 C3N2(p)2 C6(p)C4NS-C6-C6)/EA Elemental Analysis

50 50 Elemental Analysis Which /EA search string? => C4S-C5N-C5N-C6(P)C6

51 51 => 2 c3n2/ea(p)c6/ea /EA.CNT C3N2/EA C3N2/EA T (2/EA.CNT (T) C3N2/EA) C6/EA L C3N2/EA(P)C6/EA => d rsd str Elemental Analysis Search Example

52 52 Ring System Data EA ES SZ RF RID Count =========+=========+=========+===========+==========+===== C3N2 |N2C3 |5 |C3N2 | |1 C3N2 |NCNC2 |5 |C3N2 | |1 C6 |C6 |6 |C6 | |1 C5N |NC5 |6 |C5N | |1 Elemental Analysis

53 53 Elemental Analysis If you search: => 2-4 c3n2/ea /EA.CNT C3N2/EA L C3N2/EA T (2-4/EA.CNT (T) C3N2/EA

54 54 Elemental Analysis Do you find? Yes

55 55 Elemental Analysis Do you find? No

56 56 Elemental Analysis Which string for retrieving the last compound? => c3n2-c3n2-c3n2-c3n2/ea L3 6 C3N2-C3N2-C3N2-C3N2/EA

57 57 Elemental Analysis Occurrence count: => 2-4 C3N2/EA => >5 C3N2/EA => <=2 C3N2/EA These searches retrieve only isolated rings

58 58 Elemental Analysis Truncations:  ? Any number of characters  # 0 – 1 character  ! 1 character also inside the string

59 59 Elemental Analysis => c!-c6###/ea L C!-C6###/EA

60 60 Elemental Analysis C5-C6 C6-C6-C6 C6-C6N

61 61 Elemental Analysis => c6-c6-c6-c6?/ea => c6-c6-c6-c6-?/ea With which string you get more results? The yellow or the white?

62 62 => c6-c6-c6-c6?/ea L C6-C6-C6-C6?/EA => c6-c6-c6-c6-?/ea L C6-C6-C6-C6-?/EA Elemental Analysis

63 63 => c6-c6-c6-c6?/ea L C6-C6-C6-C6?/EA Ring System Data Elemental | Elemental | Size of |Ring System| Ring | RID Analysis | Sequence |the Rings| Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ============+============+=========+===========+==========+========== C6-C6-C6-C6O|C6-C6-C6-OC6| |C18O | |1 Elemental Analysis

64 64 => c6-c6-c6-c6-?/ea L C6-C6-C6-C6-?/EA Ring System Data Elemental | Elemental | Size of |Ring System| Ring | RID Analysis | Sequence |the Rings| Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ============+============+=========+===========+==========+========== C4O |OC4 |5 |C4O | | 1 in CM1 C6 |C6 |6 |C6 | | 5 in CM1 C6-C6-C6-C6-|C6-C6-C6-C6-| |C20P2Pd | | 1 in CM1 C4P2Pd |PPdPC4 | | | | Elemental Analysis

65 65 Locate the CAS RN for the following substance Skills Practice

66 66 => c12h18o2/mf L C12H18O2/MF => l5 and c4-c4o-c6/ea 660 C4-C4O-C6/EA L6 5 L5 AND C4-C4O-C6/EA => l6 and dimethyl/cns L7 2 L6 AND DIMETHYL/CNS

67 67 => d scan => l7 and 2, ,2 L8 1 L7 AND 2,2 => d rn L8 ANSWER 1 OF 1 REGISTRY RN REGISTRY

68 68 Skills Practice Perform a comprehensive search on polylactones (which includes all polymers formed by the following structure) that are used in drug delivery systems. Compare a structure search with a dictionary search.

69 69 => fil reg => c3o/ea and o=>2 and pms/ci L C3O/EA AND O=>2 AND PMS/CI => polylink l1 L POLYLINK L1 => Uploading C:\Program Files\stnexp\Queries\c3o.str L3 STRUCTURE UPLOADED

70 70 => screen 2067 L4 SCREEN CREATED => l4 and l3 full L6 822 SEA SSS FUL L4 AND L3 => polylink l6 L POLYLINK L6

71 71 => fil hcaplus => e drug delivery systems/ct E# FREQUENCY AT TERM E1 0 2 DRUG DELIVERY CARRIER/CT E2 0 2 DRUG DELIVERY IMPLANTS/CT E > DRUG DELIVERY SYSTEMS/CT => e3+nt L "DRUG DELIVERY SYSTEMS"+NT/CT (337 TERMS)

72 72 FILE 'REGISTRY' ENTERED AT 04:28:16 ON 13 FEB 2005 L C3O/EA AND O=>2 AND PMS/CI L POLYLINK L1 L3 STRUCTURE UPLOADED L4 SCREEN 2067 L L4 AND L3 FULL EXTEND L6 822 L4 AND L3 FULL L POLYLINK L6 FILE 'HCAPLUS' ENTERED AT 04:31:50 ON 13 FEB 2005 E DRUG DELIVERY SYSTEMS/CT L E3+NT => (l1 or l2) and l8 L9 280 (L1 OR L2) AND L8 => (l6 or l7) and l8 L (L6 OR L7) AND L8 => l9 not l10 L11 16 L9 NOT L10 => l1 and l11 L12 1 L1 AND L11

73 73 => d hitstr => l11 and p/dt P/DT L13 10 L11 AND P/DT => d 1-10 ti L13 ANSWER 3 OF 10 HCAPLUS COPYRIGHT 2005 ACS on STN TI Sterilization of polymeric bioactive coatings for medical goods L13 ANSWER 9 OF 10 HCAPLUS COPYRIGHT 2005 ACS on STN TI Hydrophobic resorbable polyesters for medical use L13 ANSWER 10 OF 10 HCAPLUS COPYRIGHT 2005 ACS on STN TI Implantable bioresorbable membrane and method for the preparation thereof

74 74 Skills Practice Find all the patents in Caplus, concerning this structure, using the field /EA in Registry. Is this structure inside some drugs for humans?

75 75 => fil reg => c3n-c4ns/ea L C3N-C4NS/EA => fil caplus => l1 and p/dt L L1 AND P/DT => d hitstr Absolute stereochemistry.

76 76 => l1(l)(human or man or woman or child or homo)(l)thu/rl and p/dt L2 12 L1(L)(HUMAN OR MAN OR WOMAN OR CHILD OR HOMO)(L)THU/RL AND P/DT => d hit L2 ANSWER 1 OF 12 CAPLUS COPYRIGHT 2005 ACS on STN DT Patent IT , Rovamycin , Ceftriaxone , Famvir RL: PAC (Pharmacological activity); THU (Therapeutic use); BIOL (Biological study); USES (Uses) (diagnosis, prophylaxis and treatment of intrauterine TORCH infections for keeping health in mother/child family units)

77 77 Elemental Sequence for Ring System (/ES)

78 78 Elemental Sequence This kind of search retrieves rings or ring systems, not only on the basis of their element composition, but also of the element positions in ring(s). So it is equivalent at searching, by structure, a specific ring, or ring system, with any kind of bonds in the ring(s).

79 79 /ES  It is based on the sequence of atoms in the SSSR’s rings  For rings with only one element ES=EA  For each ring start with lowest alphabetical atom (not C)  Go to the next heteroatom (if any) in alphabetical order, by means of the shortest path  If the size is the same, rings with less C came first  Duplicate are neither removed nor compressed Elemental Sequence

80 80 OCOC2 – C5 – NC5 – NC5 – C6 5-membered6-membered Example: Elemental Sequence

81 81 ES ES = OCOC2 Elemental Sequence

82 82 ES ES = OCOC2-C6 Elemental Sequence

83 83 ES ES = OCOC2-C5-NC5-NC5-C6 Elemental Sequence

84 84 ES ES = NCOC3-NCSC3 Elemental Sequence

85 85 ESOCSC2-OCOC2 ES = OCSC2-OCOC2 Elemental Sequence

86 86 ES ES = NCSC3-OCOC3 Elemental Sequence

87 87 ES ES = NCSC2-NCNC2(P)2 C6 Elemental Sequence

88 88 Elemental Sequence => (NCSC2-NCNC2(P)2 C6)/es L (NCSC2-NCNC2(P)2 C6)/ES => (NCNC2-NCSC2(P)2 C6)/es L5 0 (NCNC2-NCSC2(P)2 C6)/ES => (n2c3-nsc3(p)c6)/es L6 0 (N2C3-NSC3(P)C6)/ES => (nsc3-n2c3(p)c6)/es L7 61 (NSC3-N2C3(P)C6)/ES

89 89 =>(N2C3(p)NCNC2(p)2 C6(p)NC2SC2-C6-C6)/ES Elemental Sequence Which /ES search string?

90 90 => c6/es(p)nc2nc2-c6-c6-c6/es C6/ES 1332 NC2NC2-C6-C6-C6/ES L7 473 C6/ES(P)NC2NC2- C6-C6-C6/ES Elemental Sequence Search Example

91 91 Elemental Sequence

92 92 Elemental Sequence

93 93 => n2c3/es and c6/es L N2C3/ES AND C6/ES => n2c3/es(l)c6/es L N2C3/ES(L)C6/ES => n2c3/es(p)c6/es L N2C3/ES(P)C6/ES => n2c3/es(s)c6/es L4 0 N2C3/ES(S)C6/ES Elemental Sequence Operators:

94 94 Elemental Sequence Truncations:  ? Any number of characters  # 0 – 1 character  ! 1 character also inside the string

95 95 Elemental Sequence Occurrence count: => 2-4 NCNC2/ES => >5 NCNC2/ES => <=2 NCNC2/ES These searches retrieve only isolated rings

96 96 Elemental Sequence If you search: => 2-4 n2c3/es /ES.CNT N2C3/ES L N2C3/ES (2-4/ES.CNT (T) N2C3/ES)

97 97 Elemental Sequence Do you find? No

98 98 Elemental Sequence Do you find? No

99 99 Elemental Sequence Which string for retrieving the last compound? => n2c3-n2c3-n2c3-n2c3/es L3 2 n2c3-n2c3-n2c3-n2c3/es

100 100 Skills Practice Has this structure any effects on tumors?

101 101 NC5 NC4-NC5-NC5-C6-NC6

102 102 C6 NC4-NC5-C6-C6-NC6

103 103 L1 STRUCTURE UPLOADED L2 998 NC4-NC5-NC5-C6-NC6/ES L3 496 L1 FULL SUB=L2 => d l1 L1 HAS NO ANSWERS L1 STR

104 104 => fil caplus => l2(l)(?tumor? or neoplas?) and p/dt L4 3 L2(L)(?TUMOR? OR NEOPLAS?) AND P/DT => l3(l)(?tumor? or neoplas?) and p/dt L5 2 L3(L)(?TUMOR? OR NEOPLAS?) AND P/DT => l4 not l5 L6 1 L4 NOT L5

105 105 => d hitstr

106 106 Ring Systems z Number of individual rings (SSSRs) in a ring system z Number of ring systems z Number of individual rings (SSSRs) in a ring system z Number of ring systems

107 107 Number of Rings in Ring System ( / NRRS)

108 108 3/NRRS 1/NRRS NRRS = Number of Rings in a Ring System Number of Rings in Ring System

109 109 => nrrs=5 L NRRS=5 Number of Rings in Ring System

110 110 => nrrs>=10 L NRRS>=10 Number of Rings in Ring System Which is the exact NRRS found value? 10

111 111 Ring System Data Elemental |Elemental | Size of |Ring System| Ring | RID Analysis | Sequence | the Rings | Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ==========+==========+============+===========+==========+======= C2Fe-C2Fe-|FeC2-FeC2-| |C10Fe | |1 C2Fe-C2Fe-|FeC2-FeC2-| | | | C2Fe-C2Fe-|FeC2-FeC2-| | | | C2Fe-C2Fe |FeC2-FeC2 | | | | Number of Rings in Ring System

112 112 Number of Rings in Ring System Which is the exact NRRS found value? 10

113 113 Number of Rings in Ring System Which is the exact NRRS found value? 11

114 114 Ring System Data Elemental |Elemental | Size of |Ring System| Ring | RID Analysis | Sequence | the Rings | Formula |Identifier|Occurrence EA | ES | SZ | RF | RID | Count ==========+==========+============+===========+==========+======= C2Fe-C2Fe-|FeC2-FeC2-| |C15Fe | |1 C2Fe-C2Fe-|FeC2-FeC2-| | | | C2Fe-C2Fe-|FeC2-FeC2-| | | | C7Fe |FeC7 | | | | Number of Rings in Ring System

115 115 => 5/nrrs L /NRRS => 5/nrrs and 4/nrrs L /NRRS AND 4/NRRS => 5/nrrs(l)4/nrrs L /NRRS(L)4/NRRS => d scan Number of Rings in Ring System Operators:

116 116 CM 1 CM 2

117 117 => 5/nrrs(p)4/nrrs and nrs= /NRRS /NRRS /NRRS(P)4/NRRS NRS=2 L /NRRS(P)4/NRRS AND NRS=2 Number of Rings in Ring System Operators:

118 118 Number of Rings in Ring System

119 119 => 5/nrrs(l)5/nrrs /NRRS L /NRRS(L)5/NRRS => c3-c3?/ea(s)4/nrrs C3-C3?/EA /NRRS L C3-C3?/EA(S)4/NRRS => d scan Number of Rings in Ring System Operators:

120 120 Number of Rings in Ring System

121 121 => 10/ratc(s)1/nrrs /RATC /NRRS L /RATC(S)1/NRRS => d scan Number of Rings in Ring System

122 122 Number of Rings in Ring System

123 123 Number of ring systems

124 124  Number of Ring Systems in an entire Substance (/NRS)  Number of Ring Systems in a Component (/CNRS) Number of ring systems

125 125 2/CNRS CNRS = Component Number of Ring Systems 2/CNRS CNRS = Component Number of Ring Systems Number of Ring Systems in a Component Number of ring systems

126 126 CM 1 CM 2 2/CNRS 1/CNRS 3/NRS NRS = Number of Ring Systems (in the whole compound) Number of Ring Systems in an entire Substance Number of ring systems

127 127 AND Operators with /NRS: AND (P) Operators with /CNRS: (P) Number of ring systems

128 128 AND Operators with /NRS: AND => c cl f/elf and 2/nrs not pms/ci 4885 C CL F/ELF /NRS PMS/CI L2 77 C CL F/ELF AND 2/NRS NOT PMS/CI => d scan Number of ring systems

129 129 MF C12 H18. C6 Cl3 F3 CM 1 CM 2

130 130 => c4o-c6-c6-c6/ea(p)2/cnrs 5027 C4O-C6-C6-C6/EA /CNRS L3 714 C4O-C6-C6-C6/EA(P)2/CNRS => d scan (P) Operators with /CNRS: (P) Number of ring systems

131 131 MF C30 H31 N O3 N(Bu-n) 2 PhHO O O Number of ring systems

132 132 Skill PracticeSkills Practice Find patents, in CAPlus, on the preparations of polyolefins catalized by complexes, like ferrocene, but from the IVB Groups (Ti, Zr, Hf)

133 133 => b4/pg and nrrs=>10 L B4/PG AND NRRS=>10

134 134 => polyolefin/pct and c h/elf and 2/elc.sub L POLYOLEFIN/PCT AND C H/ELF AND 2/ELC.SUB MF (C14 H14. C12 H16. C10 H12. C6 H12)x CI PMS

135 135 => fil caplus => (l3 or polyolefin)(l)prep/rl and l2/cat and p/dt L (L3 OR POLYOLEFIN)(L)PREP/RL AND L2/CAT AND P/DT IT P, Polyethylene RL: PREP (Preparation) IT , Tebbe reagent RL: CAT (Catalyst use)

136 136 Skills Practice Isolate in Registry compounds containing, in the same component, only the following ring systems.

137 137 P L NC4/ES(P)NC4-C6/ES(P)CNRS=2 AND L NC4/ES(P)NC4-C6/ES AND CNRS=2 L4 66 L3 NOT L2 L2

138 138 L4 66 L3 NOT L2 CM 1 CM 2

139 139 Are you able to isolate in L2 SRU compounds? => l2 and ("poly("?/hp or sru) L5 9 L2 AND ("POLY("?/HP OR SRU)

140 140 Look at the 9 compounds, can you isolate those with at least one of two ring systems inside the SRU? => l2 not c h o/elf L3 4 L2 NOT C H O/ELF

141 141 Look at the 4 answers, can you isolate those with only the SRU, without polymerization initiators? => l6 not "(c h n o)"n?/elf L10 2 L6 NOT "(C H N O)"N?/ELF

142 142

143 143 Number of Smallest Rings

144 144  Number of Smallest Rings in an entire Substance (/NR)  Number of Smallest Rings in a Component (/CNR) Number of Smallest Rings

145 145 4/CNR Number of Smallest Rings in a Component Number of Smallest Rings

146 146 CM 1 CM 2 4/CNR 1/CNR Multi-component Ring Counts 5/NR NR = Number of Smallest Rings (in the whole compound) Number of Smallest Rings

147 147 AND Operators with /NR: AND (P) Operators with /CNR: (P) Number of Smallest Rings

148 148 AND Operators with /NR: AND => n p/relf and 2/nr 9141 N P/RELF /NR L9 963 N P/RELF AND 2/NR Number of Smallest Rings

149 149 CM 1 CM 2 Number of Smallest Rings

150 150 Difference between /NR and /NRS => n p/relf and 2/nrs 9141 N P/RELF /NRS L N P/RELF AND 2/NRS => n p/relf and 2/nr 9141 N P/RELF /NR L9 974 N P/RELF AND 2/NR Number of Smallest Rings

151 151 CM 1 CM 2 L8 (/NRS) contains also these compounds Number of Smallest Rings

152 152 CM 1 CM 2 L9 (/NR) contains only these compounds Number of Smallest Rings

153 153 (P) Operators with /CNR: (P) => n p/relf(p)2/cnr 9141 N P/RELF /CNR L N P/RELF(P)2/CNR => d scan Number of Smallest Rings

154 154 Number of Smallest Rings

155 155 Number of Smallest Rings

156 156 => n p/relf(p)2/cnr L N P/RELF(P)2/CNR Difference between /CNR and /CNRS => n p/relf(p)2/cnrs L N P/RELF(P)2/CNRS => l11 not l10 L L11 NOT L10 Number of Smallest Rings

157 157 Number of Smallest Rings L11 (/CNRS) contains also these compounds

158 158 Ring Size

159 159 Size for the Ring System:(/SZ) Ring Size

160 /SZ Polycyclic rings: arrange by ascending ring size 5/SZ Ring Size

161 161 SZ SZ = 10 Ring Size

162 162 SZ SZ = 6-6 Ring Size

163 163 SZ SZ = Ring Size

164 164 => 1!/sz L !/SZ Ring Size

165 165 =>(2 5(p)2 6(p)6-6-6)/SZ Which /SZ search string? Ring Size

166 166 => c17o/rf(s) /sz C17O/RF /SZ L C17O/RF(S) /SZ => d str rsd Ring Size

167 167 Ring Size

168 168 => n p/relf(s)6/sz 9141 N P/RELF /SZ L N P/RELF(S)6/SZ => d str rsd Ring Size

169 169 Ring Size

170 170 => n p/relf(nots)6/sz and nrs=1 and nc= N P/RELF /SZ 3283 N P/RELF(NOTS)6/SZ NRS= NC=1 L N P/RELF(NOTS)6/SZ AND NRS=1 AND NC=1 => d str rsd Ring Size

171 171 Ring Size

172 Skills Test Which of the following Compounds would be retrieved with the ring term 5-5/SZ ? A. B. C.

173 173 Are there any reports on chlorofluorocarbons that contain one 3-4 membered ring and do not adversely affect the ozone layer? Skill PracticeSkills Practice

174 174 (c h cl f or c cl f)/elf and => (c h cl f or c cl f)/elf and (3 or 4)/sz and nc=1 and nrs=1 (3 or 4)/sz and nc=1 and nrs=1 L2 438 (C H CL F OR C CL F)/ELF AND (3 OR 4)/SZ AND NC=1 AND NRS=1

175 175

176 176 => fil caplus => l2 and (ozone or ) REG1stRY INITIATED L L8 L10 7 L2 AND (OZONE OR L9 )

177 177 L10 ANSWER 3 OF 7 CAPLUS COPYRIGHT 2002 ACS TI Nonpolluting binary azeotropic blends of 1- chloro-1,2,2-trifluorocyclobutane and methanol L10 ANSWER 6 OF 7 CAPLUS COPYRIGHT 2002 ACS TI Preparation of expanded synthetic resins without substantial use of ozone layer-destroying halocarbons such as R 11

178 178 Elemental compositions

179 179 Elemental compositions

180 180 Elemental compositions Terms defining the elemental composition of rings can be used to locate ring systems such as the following p. 62

181 181 p. 62 Elemental compositions

182 182 p. 62 Elemental compositions

183 183 Ring Atom Count

184 184 Ring Atom Count Ring Atom Count (/RATC) Ring Atom Count

185 185 12/RATC Number of Unique Atoms 5/RATC RATC = Ring Atom Count Ring Atom Count

186 186 RATC RATC = 10 Ring Atom Count

187 187 RATC RATC = 10 Ring Atom Count

188 188 RATC RATC = 7 Ring Atom Count

189 189 RATC RATC = 8 RATC RATC = 6 Ring Atom Count

190 190 N O O RATC RATC = 20 Ring Atom Count

191 191 =>5/ratc(p)6/ratc(p)14/ratc(s)3/nrrs Which /RATC search string? Ring Atom Count

192 192 Ring Atom Count => 5/ratc(p)6/ratc(p)14/ratc(s)3/nrrs L /RATC(P)6/RATC(P)14/RATC(S)3/NRRS => 2 5/ratc(p)2 6/ratc(p)14/ratc(s)3/nrrs NUMERIC VALUE NOT VALID '2 5' NUMERIC VALUE NOT VALID '2 6' L /RATC(P)2 6/RATC(P)14/RATC(S)3/NRRS => 5/ratc(p)5/ratc(p)6/ratc(p)6/ratc(p)14/ratc(s)3/nrrs L /RATC(P)5/RATC(P)6/RATC(P)6/RATC(P)14/RATC(S)3/NRRS

193 Use (S) proximity to indicate ring terms apply to the same ring system Ring Atom Count

194 194 => 10-15/ratc(s)1/nrrs /RATC /NRRS L /RATC(S)1/NRRS Ring Atom Count

195 195 Ring Atom Count

196 196 Ring Formula

197 197  Ring System Formula  Ring System Formula (/RF) “ Molecular Formula” of the ring system  Ring Elemental Formula (  Ring Elemental Formula (/RELF) Element composition of the ring system Ring Formula

198 198 C8N2O2/RF Ring “Molecular Formula” (/RF) C3NO/RF RF = Ring Formula Ring Formula

199 199 C N O/RELF Ring Elemental Composition (/RELF) RELF = Ring Elemental Formula 2 C N O/RELF Ring Formula

200 200 =>2 c3n2/rf(p)2 c6/rf(p)c12ns/rf(s)3/nrrs Which /RF search string? Ring Formula

201 201 =>2 c n/relf(p)2 c/relf(p)c n s/relf(s) 3/nrrs Which /RELF search string? Ring Formula

202 Use (S) proximity to indicate ring terms apply to the same ring system Ring Formula

203 Skills Test Which of the following terms could be used to retrieve this structure? A.2/NRRS B.CO/RELF C.2/CNRS

204 204 Ring Element

205 205  Ring Element  Ring Element (/REL)  Ring Element Count  Ring Element Count (/RELC) Ring Element

206 206  Specific elements (Q, M, X)  Specific elements (Q, M, X) (/REL)  Counts for specific elements  Counts for specific elements (/REL)  Number of unique elements  Number of unique elements (/RELC)  Specific elements (Q, M, X)  Specific elements (Q, M, X) (/REL)  Counts for specific elements  Counts for specific elements (/REL)  Number of unique elements  Number of unique elements (/RELC) Ring Element

207 207 C/REL N/REL O/REL 8 C/REL 2 N/REL 2 O/REL 4 Q/REL C/REL N/REL O/REL REL = Ring Element Ring Element

208 208 3/RELC RELC = Ring Element Count Ring Element

209 209 Which /REL search string? Ring Element

210 210 =>(c(s)n)/rel(p)c/rel(p)(c(s)n(s)s)/rel (s)3/nrrs =>(3 C(S)2 N)/REL(P)(6 C)/REL(P)(12 C(S)N(S)S)/REL(S)3/NRRS Ring Element

211 211 =>2/relc(p)1/relc(p)3/relc(s)3/nrrs Which /RELC search string? Ring Element

212 Use (S) proximity to indicate ring terms apply to the same ring system Ring Element

213 213 => c/relf(s)1/nrrs(s)>=40 c/rel L1 160 C/RELF(S)1/NRRS(S)>=40 C/REL => d scan Ring Element

214 214 MF C44 H80 Ring Element

215 215 => 5/nrrs(s)(c(s)5 q)/rel(s)2/relc L /NRRS(S)(C(S)5 Q)/REL (S)2/RELC => d scan Ring Element

216 216 MF C32 H46 S5 Ring Element

217 217 => 5/nrrs(s)(c(s)5 q)/rel(s)3/relc L /NRRS(S)(C(S)5 Q)/REL (S)3/RELC => d scan Ring Element

218 218 MF C18 H12 N2 O3 Ring Element

219 Skills Test Which of the following queries could be used to retrieve this structure? A.>12 C/REL (S) 2 N/REL B.C/REL (S) 2 Q/REL (S) 2/RELC C.(C (S) N (S) X)/REL p 4

220 Skills Test Which of these terms could be used to restrict the results to substances where the C3O2-C5 ring is a fused ring system? A. 2/NRRSC. NOT (BICYCLO? OR SPIRO?) B. 8/RATCD. 5-5/SZ The search term C3O2-C5/EA retrieves all of these substances RF also

221 221 MF C10 H12 N4 O3 S Find the RN Skills Practice

222 222 => c10h12n4o3s/mf and sc4/es and nrs=1 198 C10H12N4O3S/MF L2 3 C10H12N4O3S/MF AND SC4/ES AND NRS=1 => l2 and 5-methyl L3 1 L2 AND 5-METHYL

223 223 => d rn str L3 ANSWER 1 OF 1 REGISTRY RN REGISTRY

224 224 Find metal salts of Salicylic acid. Who will find more than 600 compounds, with a precision of at least 9 good structures on ten, will be the winner. Only dictionary searches are allowed. Skills Practice

225 225 => nc =3 and >=6 c/rel and 1/cnrs(p)nrrs=>1(notp)n/rel and (salicyl? or 2-hydrox?(l)?benz?/cns) L NC<=2(L)M/ELS... => l26 not (pms or mxs)/ci PMS/CI MXS/CI L L26 NOT (PMS OR MXS)/CI => d scan

226 226

227 227 => fil caplus => l27(l)adv/rl 5299 L ADV/RL L31 83 L27(L)ADV/RL

228 228

229 229 Which string for isolating this kind of compounds? n p/relf(s)2/nrrs(p)2/cnr => n p/relf(s)2/nrrs(p)2/cnr L5 81 N P/RELF(S)2/NRRS(P)2/CNR Skills Practice

230 230

231 231 n p/relf(p)2/cnr(p)2/nrrs => n p/relf(p)2/cnr(p)2/nrrs L1 81 N P/RELF(P)2/CNR(P)2/NRRS n p/relf(s)2/nrrs(p)2/cnr => n p/relf(s)2/nrrs(p)2/cnr L2 81 N P/RELF(S)2/NRRS(P)2/CNR => n p/relf(s)2/nrrs(s)2/cnr => n p/relf(p)2/cnr(s)2/nrrs => 2/cnr(s)2/nrrs(p)p n/relf PROXIMITY OPERATOR LEVEL NOT CONSISTENT WITH FIELD CODE

232 232 p. 63 Either A or C (Ph is short for Phenyl ring!). B is not correct because the RELF field requires spaces between the elements. CAS RN A or B. X (halogen) is not part of the ring skeleton. The Br is a substituent on the ring. CAS RN

233 233SMARTracker A SMARTracker query may be zA REGISTRY dictionary query L-number zA REGISTRY structure query L-number zA CAplus file L-number which incorporates a REGISTRY dictionary or structure query L- number and any additional terms desired p. 78

234 234 A SMARTracker query zUp to 10 REGISTRY L-numbers may be included in the final search query. zThe L-number from the final CAplus search is the basis of the SMARTracker alert. p. 78SMARTracker

235 235 Search Question: Set up an alert to monitor references where organolanthanides have been used in medical imaging applications, such as MRI or positron emission tomography. p. 78SMARTracker

236 236 Search Strategy p. 78SMARTracker

237 237 Perform a Registry to HCAplus crossfile search p. 79SMARTracker

238 238 Enter the SMART command zThe SMART command initiates SMARTracker. zIt automatically enters both REGISTRY and HCAplus (since it was invoked from HCAplus) and prompts for necessary information p. 79SMARTracker

239 239 p. 79SMARTracker


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