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APPENDIX 1 - BIT SCREENS


This appendix lists bit screens 1-682 which are relevant to 1D and 2D search of the CSD. For a discussion of these, see Chapter 2 of Volume 1 and Chapter 9 of Volume 2.

N    Nth bit screen set (= .TRUE.) if:                             %D/B[1]
1    [Group1A] element present (Li,Na,K,Rb,Cs,Fr)                   4%
2    [Group2A] element present (Be,Mg,Ca,Sr,Ba,Ra)                  1%
3    [Group3B] element present (Sc,Y,La,Ac)                         0%
4    [Group4B] element present (Ti,Zr,Hf)                           2%
5    [Group5B] element present (V,Nb,Ta)                            1%
6    [Group6B] element present (Cr,Mo,W)                            7%
7    [Group7B] element present (Mn,Tc,Re)                           3%
8    [Group8X] element present (Fe,Ru,Os)                           9%
9    [Group8Y] element present (Co,Rh,Ir)                           6%
10   [Group8Z] element present (Ni,Pd,Pt)                           7%
11   [Group1B] element present (Cu,Ag,Au)                           7%
12   [Group2B] element present (Zn,Cd,Hg)                           3%
13   [Group3A] element present (B,Al,Ga,In,Tl)                      7%
14   [Group4A] element present (Si,Ge,Sn,Pb)                        6%
15   [Group5A] element present (N,P,As,Sb,Bi)                      70%
16   [Group6A] element present (O,S,Se,Te,Po)                      81%
17   [Group7A] element present (F,Cl,Br,I,At)                      36%
18   [Group8A] element present (He,Ne,Ar,Kr,Xe,Rn)                  0%
19   [GroupLn] lanthanide element (La-Lu) present                   1%
20   [GroupAn] actinide element (Ac-Lw) present                     0%
21   [GroupTr] transition metal(Groups1R+2R+3R+Ac)present          46%
22   [Group1R] 1st-row transition element (Sc-Zn) present          24%
23   [Group2R] 2nd-row transition element (Y-Cd) present           13%
24   [Group3R] 3rd-row transition element (La-Hg) present          11%
25   [Group1M] element present (Groups 1A+2A)                       5%
26   [Group2M] metal present(Al,Ga,In,Tl,Ge,Sn,Pb,Sb,Bi,Po)         5%
27   [Group3M] element present (Groups 1M+2M)                      10%
28   [Group4M] element present (Groups 1M+2M+Ln+An+Tr)             56%
29   [Group8B] element present (Groups 8x+8y+8z)                   23%
30   [GroupHD] hydrogen or deuterium present                       99%
31   [GroupHH] hydrogen present                                    99%
32   Entry is error-free at 0.02A level                            97%
33   Entry is error-free at 0.05A level                            98%
34   Entry contains one or more uncorrected errors                  1%
35   Entry contains no disorder                                    84%
36   Entry contains suppressed atoms                                9%
37   Entry contains valence errors                                 10%
38   Entry contains short bonds                                     0%
39   Entry has bond discrepancies 0.02-0.05A                        1%
40   Entry has bond discrepancies >0.05A                            0%
41   Valency checks have been over-ridden                          12%
42   All checks over-ridden (entry contains errors)                 1%
43   At least one problem referred to authors                       0%
44   Entry has information received directly from authors           1%
45   Sum formula uncertain (entry probably polymeric)               3%
46   Bond lengths corrected for thermal motion present              0%
47   Paper contains powder diffraction data                         1%
48   The absolute configuration is reported                         1%
49   The entry was studied using neutron diffraction                0%
50   Entry is non-room temperature study                           14%
51   "form" or "polymorph" occurs in qualifier text                 3%
52   "drug" "agent" or "activity" in qualifier text                 3%
53   Chemical connectivity is polymeric                             3%
54   Crystal connectivity is polymeric                              2%
55   Charged residues are present                                  23%
56   Atomic coords have esd's (mostly post-1983 entries)           63%
57   Entry is an "Organic" compound                                46%
58   Chiral atom of any type present, up to 4 ligands               0%
59   Chiral C present                                               0%
60   Chiral N present                                               0%
61   Chiral atom present, not C or N, present                       0%
62   Prochiral centre present for any atom type                     0%
63   Preliminary study(Qualitative structure or cell data only)     5%
64   Preliminary study (cell data only)                             4%
65   Preliminary study (Qualitative structure only)                 0%
66   Structure has been fully solved                               94%
67   Peptide sequence present                                       0%
68   Oligonucleotide sequence present                               0%
69   3D screens present                                            84%
70   Torsion angle problem, one valence angle > 170                 0%
71   Torsion angle problem, both valence angles > 170               0%
72   Entry was last processed by BUILDER                           14%
73   Average sigma(C-C) not recorded in CSD                        25%
74   Average sigma(C-C) 0.001-0.005A                               17%
75   Average sigma(C-C) 0.006-0.010A                               25%
76   Average sigma(C-C) 0.011-0.030A                               25%
77   Average sigma(C-C) >0.031A                                     5%
78   Intensity measurement method not recorded in CSD               9%
79   Intensity data measured photographically/visually              2%
80   Intensity data measured with a densitometer                    0%
81   Intensity data measured with a diffractometer                 87%
82   Chem/cryst connectivity matching not attempted so far          0%
83   Chem/cryst connectivity records not matched                    2%
84   Chem/cryst connectivities partially matched                    7%
85   Chem/cryst connectivities perfectly matched                   74%
86   Chem/cryst matching impossible                                14%
87   R-factor .LE. 0.120                                           90%
88   R-factor .LE. 0.100                                           87%
89   R-factor .LE. 0.075                                           77%
90   R-factor .LE. 0.050                                           47%
91   R-factor .LE. 0.030                                            8%
92   R-factor not recorded                                          7%
93   spare                                                          0%
94   Space group is completely defined                             97%
95   Space group partially defined (aspect symbol only)             0%
96   Space group is not known                                       1%
97   Space group is centrosymmetric                                73%
98   Space group is non-centrosymmetric                            24%
99   Space group origin is centre-of-symmetry                      66%
100  Space group origin is not centre-of-symmetry                  21%
101  Space group is a Sohncke group                                18%
102  Crystal system is unknown                                      0%
103  Crystal system is anorthic (triclinic)                        20%
104  Crystal system is monoclinic                                  52%
105  Crystal system is orthorhombic                                21%
106  Crystal system is tetragonal                                   2%
107  Crystal system is hexagonal                                    1%
108  Crystal system is cubic                                        0%
109  Crystal system is rhombohedral                                 1%
110  Lattice is unknown                                             1%
111  Lattice is Primitive                                          84%
112  Lattice is A-centred                                           0%
113  Lattice is B-centred                                           0%
114  Lattice is C-centred                                           9%
115  Lattice is F-centred                                           0%
116  Lattice is I-centred                                           1%
117  Lattice is Rhombohedral                                        1%
118  Unique axis = a (monoclinic only)                              0%
119  Unique axis = b (monoclinic only)                             51%
120  Unique axis = c (monoclinic only)                              1%
121  Authors'& reduced-cell Bravais lattices inconsistent           0%
122  Category 4 Entry. PDB bibliography and sequence data present   0%
123  Diagram generated by BUILDER                                   0%
124  Entry was last processed by PREQUEST                          10%
125  Author's atom label field present                              0%
126  Abstracted formula field present                             100%
127  Compound name field present                                   99%
128  Compound name qualifier field present                         25%
129  Compound name synonym field present                            5%
130  Author's names field present                                 100%
131  Connectivity remarks field present                             4%
132  Remarks field present                                         25%
133  Disorder remarks field present                                15%
134  Error remarks field present                                    7%
135  Properties remarks field present                              65%
136  Conn field 1 (spare) present                                   0%
137  Connectivity residue information field present                97%
138  spare                                                          0%
139  Connectivity bond properties field present                    97%
140  Connectivity atom properties field present                    97%
141  Protein Data Bank (PDB) Sequence data present                  0%
142  spare                                                          0%
143  spare                                                          0%
144  spare                                                          0%
145  spare                                                          0%
146  Diagram field present in TEXTCONN                             96%
147  Compound name index key field present                          0%
148  Sum formula field present                                     99%
149  Author's published bond lengths present                        0%
150  Symmetry operators field present                              85%
151  Atom radii field present                                      85%
152  Crystal connectivity field present                            84%
153  Atom coordinates field present                                85%
154  Symmetry atoms field present                                  23%
155  Connectivity matching field present                           82%

Compound-name bit screens (set .TRUE. if any text pair present)

156  CJ,ET,HD,JN,LX,OH,QR,TB,VL,XV                                 79%
157  AA,CK,EU,HE,JO,LY,OI,QS,TC,VM,XW                              58%
158  AB,CL,EV,HF,JP,LZ,OJ,QT,TD,VN,XX                              28%
159  AC,CM,EW,HG,JQ,MA,OK,QU,TE,VO,XY                              75%
160  AD,CN,EX,HH,JR,MB,OL,QV,TF,VP,XZ                              54%
161  AE,CO,EY,HI,JS,MC,OM,QW,TG,VQ,YA                              55%
162  AF,CP,EZ,HJ,JT,MD,ON,QX,TH,VR,YB                              82%
163  AG,CQ,FA,HK,JU,ME,OO,QY,TI,VS,YC                              68%
164  AH,CR,FB,HL,JV,MF,OP,QZ,TJ,VT,YD                              63%
165  AI,CS,FC,HM,JW,MG,OQ,RA,TK,VU,YE                              48%
166  AJ,CT,FD,HN,JX,MH,OR,RB,TL,VV,YF                              53%
167  AK,CU,FE,HO,JY,MI,OS,RC,TM,VW,YG                              61%
168  AL,CV,FF,HP,JZ,MJ,OT,RD,TN,VX,YH                              35%
169  AM,CW,FG,HQ,KA,MK,OU,RE,TO,VY,YI                              48%
170  AN,CX,FH,HR,KB,ML,OV,RF,TP,VZ,YJ                              45%
171  AO,CY,FI,HS,KC,MM,OW,RG,TQ,WA,YK                              36%
172  AP,CZ,FJ,HT,KD,MN,OX,RH,TR,WB,YL                              92%
173  AQ,DA,FK,HU,KE,MO,OY,RI,TS,WC,YM                              64%
174  AR,DB,FL,HV,KF,MP,OZ,RJ,TT,WD,YN                              33%
175  AS,DC,FM,HW,KG,MQ,PA,RK,TU,WE,YO                              12%
176  AT,DD,FN,HX,KH,MR,PB,RL,TV,WF,YP                              51%
177  AU,DE,FO,HY,KI,MS,PC,RM,TW,WG,YQ                              76%
178  AV,DF,FP,HZ,KJ,MT,PD,RN,TX,WH,YR                              18%
179  AW,DG,FQ,IA,KK,MU,PE,RO,TY,WI,YS                              79%
180  AX,DH,FR,IB,KL,MV,PF,RP,TZ,WJ,YT                              11%
181  AY,DI,FS,IC,KM,MW,PG,RQ,UA,WK,YU                              75%
182  AZ,DJ,FT,ID,KN,MX,PH,RR,UB,WL,YV                              73%
183  BA,DK,FU,IE,KO,MY,PI,RS,UC,WM,YW                              34%
184  BB,DL,FV,IF,KP,MZ,PJ,RT,UD,WN,YX                               8%
185  BC,DM,FW,IG,KQ,NA,PK,RU,UE,WO,YY                              25%
186  BD,DN,FX,IH,KR,NB,PL,RV,UF,WP,YZ                              20%
187  BE,DO,FY,II,KS,NC,PM,RW,UG,WQ,ZA                              50%
188  BF,DP,FZ,IJ,KT,ND,PN,RX,UH,WR,ZB                              12%
189  BG,DQ,GA,IK,KU,NE,PO,RY,UI,WS,ZC                              70%
190  BH,DR,GB,IL,KV,NF,PP,RZ,UJ,WT,ZD                              40%
191  BI,DS,GC,IM,KW,NG,PQ,SA,UK,WU,ZE                              60%
192  BJ,DT,GD,IN,KX,NH,PR,SB,UL,WV,ZF                              62%
193  BK,DU,GE,IO,KY,NI,PS,SC,UM,WW,ZG                              63%
194  BL,DV,GF,IP,KZ,NJ,PT,SD,UN,WX,ZH                              33%
195  BM,DW,GG,IQ,LA,NK,PU,SE,UO,WY,ZI                              46%
196  BN,DX,GH,IR,LB,NL,PV,SF,UP,WZ,ZJ                              20%
197  BO,DY,GI,IS,LC,NM,PW,SG,UQ,XA,ZK                              69%
198  BP,DZ,GJ,IT,LD,NN,PX,SH,UR,XB,ZL                              42%
199  BQ,EA,GK,IU,LE,NO,PY,SI,US,XC,ZM                              75%
200  BR,EB,GL,IV,LF,NP,PZ,SJ,UT,XD,ZN                              34%
201  BS,EC,GM,IW,LG,NQ,QA,SK,UU,XE,ZO                              31%
202  BT,ED,GN,IX,LH,NR,QB,SL,UV,XF,ZP                              20%
203  BU,EE,GO,IY,LI,NS,QC,SM,UW,XG,ZQ                              44%
204  BV,EF,GP,IZ,LJ,NT,QD,SN,UX,XH,ZR                              23%
205  BW,EG,GQ,JA,LK,NU,QE,SO,UY,XI,ZS                              27%
206  BX,EH,GR,JB,LL,NV,QF,SP,UZ,XJ,ZT                              31%
207  BY,EI,GS,JC,LM,NW,QG,SQ,VA,XK,ZU                              25%
208  BZ,EJ,GT,JD,LN,NX,QH,SR,VB,XL,ZV                               5%
209  CA,EK,GU,JE,LO,NY,QI,SS,VC,XM,ZW                              74%
210  CB,EL,GV,JF,LP,NZ,QJ,ST,VD,XN,ZX                              51%
211  CC,EM,GW,JG,LQ,OA,QK,SU,VE,XO,ZY                              30%
212  CD,EN,GX,JH,LR,OB,QL,SV,VF,XP,ZZ                              74%
213  CE,EO,GY,JI,LS,OC,QM,SW,VG,XQ                                 37%
214  CF,EP,GZ,JJ,LT,OD,QN,SX,VH,XR                                 44%
215  CG,EQ,HA,JK,LU,OE,QO,SY,VI,XS                                 33%
216  CH,ER,HB,JL,LV,OF,QP,SZ,VJ,XT                                 43%
217  CI,ES,HC,JM,LW,OG,QQ,TA,VK,XU                                 48%

Author-name bit screens (set .TRUE. if any text pair present)

218  BC,CF,DI,EL,FO,GR,HU,IX,KA,LD,MG,NJ,OM,PP,QS,RV,SY,UB,VE,WH,XK,YN,ZQ      57%
219  AA,BD,CG,DJ,EM,FP,GS,HV,IY,KB,LE,MH,NK,ON,PQ,QT,RW,SZ,UC,VF,WI,XL,YO,ZR   58%
220  AB,BE,CH,DK,EN,FQ,GT,HW,IZ,KC,LF,MI,NL,OO,PR,QU,RX,TA,UD,VG,WJ,XM,YP,ZS   68%
221  AC,BF,CI,DL,EO,FR,GU,HX,JA,KD,LG,MJ,NM,OP,PS,QV,RY,TB,UE,VH,WK,XN,YQ,ZT   28%
222  AD,BG,CJ,DM,EP,FS,GV,HY,JB,KE,LH,MK,NN,OQ,PT,QW,RZ,TC,UF,VI,WL,XO,YR,ZU   34%
223  AE,BH,CK,DN,EQ,FT,GW,HZ,JC,KF,LI,ML,NO,OR,PU,QX,SA,TD,UG,VJ,WM,XP,YS,ZV   54%
224  AF,BI,CL,DO,ER,FU,GX,IA,JD,KG,LJ,MM,NP,OS,PV,QY,SB,TE,UH,VK,WN,XQ,YT,ZW   65%
225  AG,BJ,CM,DP,ES,FV,GY,IB,JE,KH,LK,MN,NQ,OT,PW,QZ,SC,TF,UI,VL,WO,XR,YU,ZX   44%
226  AH,BK,CN,DQ,ET,FW,GZ,IC,JF,KI,LL,MO,NR,OU,PX,RA,SD,TG,UJ,VM,WP,XS,YV,ZY   63%
227  AI,BL,CO,DR,EU,FX,HA,ID,JG,KJ,LM,MP,NS,OV,PY,RB,SE,TH,UK,VN,WQ,XT,YW,ZZ   65%
228  AJ,BM,CP,DS,EV,FY,HB,IE,JH,KK,LN,MQ,NT,OW,PZ,RC,SF,TI,UL,VO,WR,XU,YX      42%
229  AK,BN,CQ,DT,EW,FZ,HC,IF,JI,KL,LO,MR,NU,OX,QA,RD,SG,TJ,UM,VP,WS,XV,YY      38%
230  AL,BO,CR,DU,EX,GA,HD,IG,JJ,KM,LP,MS,NV,OY,QB,RE,SH,TK,UN,VQ,WT,XW,YZ      59%
231  AM,BP,CS,DV,EY,GB,HE,IH,JK,KN,LQ,MT,NW,OZ,QC,RF,SI,TL,UO,VR,WU,XX,ZA      46%
232  AN,BQ,CT,DW,EZ,GC,HF,II,JL,KO,LR,MU,NX,PA,QD,RG,SJ,TM,UP,VS,WV,XY,ZB      55%
233  AO,BR,CU,DX,FA,GD,HG,IJ,JM,KP,LS,MV,NY,PB,QE,RH,SK,TN,UQ,VT,WW,XZ,ZC      25%
234  AP,BS,CV,DY,FB,GE,HH,IK,JN,KQ,LT,MW,NZ,PC,QF,RI,SL,TO,UR,VU,WX,YA,ZD      54%
235  AQ,BT,CW,DZ,FC,GF,HI,IL,JO,KR,LU,MX,OA,PD,QG,RJ,SM,TP,US,VV,WY,YB,ZE      42%
236  AR,BU,CX,EA,FD,GG,HJ,IM,JP,KS,LV,MY,OB,PE,QH,RK,SN,TQ,UT,VW,WZ,YC,ZF      52%
237  AS,BV,CY,EB,FE,GH,HK,IN,JQ,KT,LW,MZ,OC,PF,QI,RL,SO,TR,UU,VX,XA,YD,ZG      60%
238  AT,BW,CZ,EC,FF,GI,HL,IO,JR,KU,LX,NA,OD,PG,QJ,RM,SP,TS,UV,VY,XB,YE,ZH      48%
239  AU,BX,DA,ED,FG,GJ,HM,IP,JS,KV,LY,NB,OE,PH,QK,RN,SQ,TT,UW,VZ,XC,YF,ZI      44%
240  AV,BY,DB,EE,FH,GK,HN,IQ,JT,KW,LZ,NC,OF,PI,QL,RO,SR,TU,UX,WA,XD,YG,ZJ      45%
241  AW,BZ,DC,EF,FI,GL,HO,IR,JU,KX,MA,ND,OG,PJ,QM,RP,SS,TV,UY,WB,XE,YH,ZK      57%
242  AX,CA,DD,EG,FJ,GM,HP,IS,JV,KY,MB,NE,OH,PK,QN,RQ,ST,TW,UZ,WC,XF,YI,ZL      51%
243  AY,CB,DE,EH,FK,GN,HQ,IT,JW,KZ,MC,NF,OI,PL,QO,RR,SU,TX,VA,WD,XG,YJ,ZM      46%
244  AZ,CC,DF,EI,FL,GO,HR,IU,JX,LA,MD,NG,OJ,PM,QP,RS,SV,TY,VB,WE,XH,YK,ZN      50%
245  BA,CD,DG,EJ,FM,GP,HS,IV,JY,LB,ME,NH,OK,PN,QQ,RT,SW,TZ,VC,WF,XI,YL,ZO      40%
246  BB,CE,DH,EK,FN,GQ,HT,IW,JZ,LC,MF,NI,OL,PO,QR,RU,SX,UA,VD,WG,XJ,YM,ZP      41%
247  At least one surname < 4 characters long                                   7%
248  At least one surname is either 4 or 5 characters long                     60%

Chemical connectivity bit screens (set .TRUE. if item is present)

Notes

1 This list is broken down into subsections for ease of bit location. Each subsection is a natural grouping.

2 A number of abbreviation symbols are used in encoding the chemical substructures:

Bond types: single (-) double (=) triple ([equivalence])
aromatic (*) unspecified (A)

Cyclicity: acyclic (+) cyclic (-)

Saturation: saturated (S) unsaturated (U)
unsaturated (U1 = +/- 2,3,4,5,7)
unsaturated (U2 = +/- 2,5,7)
unsaturated (U3 = +/- 2,7)
unsaturated (U4 = +/- 3,4)

Elements: X is any non-H atom
X1-4, M, Hal are defined at 249-254 below

Rings: O is Open: no direct links across cycle
E is Envelope: direct links across cycle
A is Any ring (Open or Envelope)
H is Heterocyclic (non-C atom in ring)
C is Carbocyclic (all atoms are C)

(A) Bonded Elements [no. of connected atoms (nca) >= 1]

249  X1 (Element other than C,H)                             98%
250  X2 (Element other than C,H,Tr,Ln,An)                    97%
251  X3 (Element other than C,H,Tr,Ln,An,N,O)                61%
252  X4 (Element other than C,H,Tr,Ln,An,N,O,Halogen)        46%
253  M (Any metal)                                           51%
254  Hal (Any halogen)                                       31%
255  Nitrogen                                                56%
256  Oxygen                                                  72%

(B) Element Counts [bonded elements]

257  >= 2 elements of type X3                                45%
258  >= 3 elements of type X3                                31%
259  >= 2 elements of type M                                 23%
260  >= 3 elements of type M                                 10%
261  >= 2 nitrogen atoms                                     41%
262  >= 3 nitrogen atoms                                     26%
263  >= 4 nitrogen atoms                                     20%
264  >= 2 oxygen atoms                                       64%
265  >= 3 oxygen atoms                                       50%
266  >= 4 oxygen atoms                                       41%

(C) Simple Connections [bond type unspecified (any) denoted "A"]

267  CAX1                                                    98%
268  CAX2                                                    96%
269  CAX3                                                    46%
270  CAX4                                                    37%
271  CAM                                                     24%
272  CAHal                                                   13%
273  CAN                                                     54%
274  CAO                                                     62%
275  X1AX1                                                   65%
276  X1AX2                                                   64%
277  X1AX3                                                   46%
278  X1AX4                                                   38%
279  X1AM                                                    48%
280  X2AX2                                                   39%
281  X2AX3                                                   28%
282  X2AX4                                                   25%
283  X2AM                                                    46%
284  X2AHal                                                   9%
285  X3AX3                                                   12%
286  X3AX4                                                   11%
287  X3AM                                                    28%
288  X3AN                                                     7%
289  X3AO                                                    15%
290  X4AX4                                                    6%
291  X4AM                                                    20%
292  MAM                                                     10%
293  MAHal                                                   13%
294  MAN                                                     20%
295  MAO                                                     18%
296  CAS                                                     16%
297  CAP                                                     14%
298  CAF                                                      3%
299  CACl                                                     6%
300  CABr, CAI                                                3%
301  CASi, CAB                                                5%
302  CAC                                                     94%
303  NAO                                                      8%
304  NAP, OAP                                                 5%
305  OAS                                                      4%
306  X1AX1 (X1's identical)                                  19%
307  X3AH, X3AD                                               2%
308  MAH, MAD                                                 2%
309  NAH, NAD                                                22%
310  OAH, OAD                                                25%

(D) Bond Types [+=acyclic,=cyclic, S=saturated, U=unsaturated]

311  Acyclic bond, any bond type (+n)                        97%
312  Cyclic bond, any bond type (-n)                         92%
313  Single bond (+/- 1)                                     99%
314  Double bond (+/- 2)                                     67%
315  Triple bond (+/- 3)                                     17%
316  Quadruple bond (+/- 4)                                   0%
317  Aromatic bond (-5)                                      59%
318  Polymeric bond (+/- 6)                                   2%
319  Delocalized double bond (+/- 7)                          5%
320  spare                                                    0%
321  Pi-bond (+ 9)                                           12%
322  Single bond, acyclic (+ 1)                              94%
323  Single bond, cyclic (-1)                                75%
324  Double bond, acyclic (+ 2)                              56%
325  Double bond, cyclic (-2)                                30%
326  Triple bond, acyclic (+ 3)                              17%
327  Triple bond, cyclic (-3)                                 0%
328  U1 (Unsaturated bond type +/- 2,3,4,5,7)                92%
329  U2 (Unsaturated bond type +/- 2,5,7)                    89%
330  U3 (Unsaturated bond type +/- 2,7)                      70%
331  U4 (Unsaturated bond type +/- 3,4)                      18%

(E) Bonded Pairs [bond type specified]

332  C-C, any acyclic (+ n)                                  66%
333  C-C, any saturated (+/- 1,6)                            83%
334  C-C, acyclic saturated (+ 1,6)                          65%
335  C-C, cyclic saturated (-1,6)                            55%
336  C=C, unsaturated U3 (+/- 2,7)                           28%
337  C=C, acyclic unsaturated U3 (+2,7)                       9%
338  C=C, cyclic unsaturated U3 (- 2,7)                      22%
339  C[equivalence]C, any triple (+/- 3)                      1%
340  C[equivalence]C, acyclic triple (+ 3)                    1%
341  C[equivalence]C, cyclic triple (-3)                      0%
342  C*C, aromatic (-5)                                      59%
343  C-O, any saturated (+/- 1,6)                            43%
344  C-O, acyclic saturated (+ 1,6)                          31%
345  C-O, cyclic saturated (-1,6)                            22%
346  C=O, unsaturated U3 (+/- 2,7)                           38%
347  C[equivalence]O, any triple (+/- 3), carbonyl ligand    11%
348  C-N, any saturated (+/- 1,6)                            45%
349  C-N, acyclic saturated (+ 1,6)                          31%
350  C-N, cyclic saturated (-1,6)                            27%
351  C=N, unsaturated U3 (+/- 2,7)                           15%
352  C*N, aromatic (-5)                                       9%
353  C[equivalence]N, any triple (+/- 3)                      5%
354  N-O, any saturated (+/- 1,6)                             4%
355  N=O, any unsaturated, U1 (+/- 2,3,4,5,7)                 5%
356  N-N, O-O, P-N, any saturated (+/- 1,6)                   6%
357  N=N, P=N, any unsaturated (+/- 2,3,4,5,7)                3%
358  C-S, any saturated (+/- 1,6)                            14%
359  C-S, acyclic saturated (+ 1,6)                           7%
360  C-S, cyclic saturated (-1,6)                             7%
361  C=S, any unsaturated (+/- 2,3,4,5,7)                     4%
362  P-O, S-O, any saturated (+/- 1,6)                        5%
363  P=O, S=O, any unsaturated (+/- 2,3,4,5,7)                6%
364  C-X2, any saturated (+/- 1,6)                           88%
365  C-X4, any saturated (+/- 1,6)                           34%
366  C=X2, any unsaturated (+/- 2,3,4,5,7)                   66%
367  C=X4, any unsaturated (+/- 2,3,4,5,7)                    5%
368  C-M, any saturated (+/- 1,6)                            19%
369  M=X, (X is any atom) any unsaturated (+/- 2,3,4,5,7)     4%
370  X1-X1, any saturated (+/- 1,6)                          61%
371  X1=X1, any unsaturated (+/- 2,3,4,5,7)                  22%
372  X2-X2, any saturated (+/- 1,6)                          33%
373  X2=X2, any unsaturated (+/- 2,3,4,5,7)                  19%
374  X2-X3, any saturated (+/- 1,6)                          25%
375  X2=X3, any unsaturated (+/- 2,3,4,5,7)                  12%
376  M-M, any saturated (+/- 1,6)                             9%
377  M=M, any unsaturated (+/- 2,3,4,5,7)                     0%

(F) Bonded triplets [any bond type denoted "A"]

378  X1AX1AX1                                                58%
379  X2AX2AX2                                                29%
380  MAX2AM                                                  12%
381  CAX2AX2                                                 29%
382  CAX2AC                                                  74%
383  X2AX3AX2                                                23%
384  XAHalAX (X is any non-H atom, i.e. C or X1)              6%
385  CAOAC                                                   24%
386  CANAC                                                   41%
387  OACAO                                                   22%
388  NACAO                                                   13%
389  NACAN                                                   10%
390  X3ACAX3                                                 10%

(G) Bonded triplets [any bond type, both cyclic:-n]

391  XAX2AX (X is any non-H atom, i.e. C or X1)              66%
392  XAX3AX                                                  27%
393  XAMAX                                                   35%
394  XANAX                                                   37%
395  XAOAX                                                   27%
396  XASAX, XAPAX                                            18%

(H) Bonded triplets [bond types S= +/- 1,6, Un as above]

397  spare                                                    0%
398  O-C-O, bond types=S,S                                    3%
399  O-C=O, bond types=S,U3                                  19%
400  O=C=O, bond types=U3,U3                                  1%
401  N-C-O, bond types=S,S                                    3%
402  N-C=O, bond types=S,U3 or N=C-O, bt=U1,S                12%
403  N-C-N, bond types=S,S                                    5%
404  N-C=N, bond types=S,U1                                   6%
405  C-C=O, bond types=S,U3                                  33%
406  C-C=N, bond types=S,U1                                  17%
407  C-C-O, bond types=S,S                                   36%
408  C-C-N, bond types=S,S                                   34%
409  C-N-C, bond types=S,S                                   31%
410  C-N=C, bond types=S,U1                                  10%
411  C-C-C, bond types=S,S                                   54%
412  C-C-C, bond types=+S,+S (both acyclic)                  29%
413  C-C-C, bond types=+S,-S (one acyclic, one cyclic)       26%
414  C-C=C, bond types=S,U1                                  52%
415  C-C=C, bond types=S,U3                                  26%

(I) Atom centred fragments

416  X3, nca >= 2 (nca=no. of non-H atom connections)        48%
417  X3, nca >= 3                                            39%
418  X3, nca >= 4                                            34%
419  M, nca+nh >= 2 (nh=no. of terminal H atoms)             46%
420  M, nca+nh >= 4                                          43%
421  M, nca+nh >= 6                                          24%
422  M, nca+nh = 4                                           14%
423  M, nca+nh = 6                                           18%
424  M, nca+nh = 1,2,3,5,7-15                                21%
425  N, nca >= 2                                             52%
426  N, nca >= 3                                             38%
427  N, nca >= 4                                              6%
428  N, nca = 1                                              11%
429  N, nca = 2                                              27%
430  N, nca = 3                                              34%
431  N, nca+nh = 2                                           16%
432  N, nca+nh = 3 (any combination of nca,nh)               40%
433  N, nca+nh = 3 (nh=1)                                    12%
434  N, nca+nh = 3 (nh=2)                                     4%
435  N, nca+nh = 4 (any combination of nca,nh)               14%
436  N, nca+nh = 4 (nh=4)                                     0%
437  O, nca >= 2                                             42%
438  O, nca = 1                                              61%
439  O, nca = 2                                              39%
440  O, nca+nh = 2 (nh=0 or 1: X-O-X or X-O-H)               47%
441  O, nca+nh = 2 (nh=1: X-O-H)                             16%
442  O, nh >= 2 (H-O-H or H2-O-H species)                     9%
443  C, nca >= 4 (any)                                       28%
444  C, nca >= 4 (at least 4 attached C atoms)               11%
445  C, nca >= 4 (at least one X2 atom attached)             17%
446  C, nca >= 3 (at least 3 C atoms attached)               53%
447  C, nca >= 3 (>= 2 C and >= 1 X2)                        68%
448  C, nca >= 3 (>= 1 C and >= 2 X2)                        37%
449  C, nca >= 3 (>= 3 X2)                                   12%
450  C, nca >= 3 (>= 3 cyclic bonds)                         38%
451  C, nca >= 3 (>= 2 cyclic bonds)                         83%
452  C, nca = 3                                              87%
453  C, nca = 2                                              91%
454  C, nca = 1                                              62%
455  C, nca+nh = 4 (any)                                     86%
456  C, nca+nh = 4 (nh=3, i.e. -CH3)                         62%
457  C, nca+nh = 4 (nh=2, i.e. -CH2-)                        56%
458  C, nca+nh = 4 (nh=1, i.e. -CH--)                        37%
459  C, nca+nh = 4 (at least 2 bonded carbons)               54%
460  C, nca+nh = 4 (at least 3 bonded carbons)               27%
461  C, nca+nh = 4 (at least 3 non-H connections C-X)        48%
462  C, nca+nh = 3 (any ethylenic or aromatic sp2)           84%
463  C, nca+nh = 3 (aromatic C only, *C* present)            59%
464  C, nca+nh = 3 (ethylenic C only =C present)             59%
465  C, nca+nh = 3 (as 453, nh=2, ie methylene =CH2)          1%
466  C, nca+nh = 3 (ethylenic, >= 2 X atoms attached)        59%
467  C, nca+nh = 3 (ethylenic, >= 3 X atoms attached)        54%
468  C, nca+nh = 3 (ethylenic, >= 2 C atoms attached)        32%

(J) Aromatic sequences [X=any non-H atom, *=aromatic bond]

469  X*X-C (-is bond type +/- 1 in this section)             37%
470  X*X-X1                                                  42%
471  X*X-X3                                                  23%
472  X*X-X4                                                  18%
473  X*X-Hal                                                  5%
474  X*X-N                                                   12%
475  X*X-O                                                   10%
476  X-X*X-X ('ortho' disubstitution)                        25%
477  X-X*X*X-X ('meta' disubstitution)                       16%
478  X-X*X*X*X-X ('para' disubstitution)                     19%
479  X*X-X (substituent bond-is cyclic only, bt-1)           18%
480  X*X (*X)2 (X atom has 3 aromatic connections, fusion)    3%
481  X*X1-H (X1 is a non-C atom, see 249)                     0%
482  X*X1-X (X1 is a non-C atom, see 249)                     7%

(K) Bond centred fragments [bond types unspecified, denoted "A"]

483  CACANAC                                                 38%
484  NACANAC                                                  9%
485  OACANAC                                                 11%
486  CACAOAC                                                 24%
487  OACAOAC                                                 13%
488  NACAOAC                                                  3%

(L) Fragments and bond type sequences centred on C-C bond [C-C is S= +/- 1, U1= +/- 2,3,4,5,7]

489  CAC-CAC (btAis S or U1)                                 51%
490  CAC-CAX3 (btAis S or U1)                                12%
491  CAC-CAN (btAis S or U1)                                 31%
492  CAC-CAO (btAis S or U1)                                 37%
493  X3AC-CAX2 (btAis S or U1)                               10%
494  NAC-CAN (btAis S or U1)                                 12%
495  NAC-CAO (btAis S or U1)                                 12%
496  OAC-CAO (btAis S or U1)                                 12%
497  Bond type sequence for 489 is S S S                     37%
498  Bond type sequence for 489 is U1 S S or S S U1          29%
499  Bond type sequence for 489 is U1 S U1                   14%
500  Bond type sequence for 490-496 is S S S                 50%
501  Bond type sequence for 490-496 is U1 S S or S S U1      43%
502  Bond type sequence for 490-496 is U1 S U1               27%
503  bt cyclicity sequence for 489-496 is -+ -                9%
504  bt cyclicity sequence for 489-496 is -++or++ -          28%
505  bt cyclicity sequence for 489-496 is +++                20%
506  bt cyclicity sequence for 489-496 is ---                54%
507  bt cyclicity sequence for 489-496 is --+or +--          37%
508  bt cyclicity sequence for 489-496 is +-+                18%
509  (X)-C-C-(X)2 minimum bond 'connectivity'                32%
510  (X)-C-C-(X)3 minimum bond 'connectivity'                18%
511  (X)2-C-C-(X)2 minimum bond 'connectivity'               20%
512  (X)2-C-C-(X)3 minimum bond 'connectivity'               12%
513  (X)3-C-C-(X)3 minimum bond 'connectivity'                5%
514  (X)-C-C (= X) (-X) or (X)=C-C-(X)2 minimum              33%
515  (X)2-C-C (= X) (-X) or (X)=C-C-(X)3 minimum             18%
516  (X)3-C-C (= X) (-X) minimum                              9%
517  C(aromatic)-C-(X)2 minimum                               9%
518  C(aromatic)-C-(X)3 minimum                               4%
519  C-C with at least 3 connected C atoms                   36%
520  C-C with at least 4 connected C atoms                   22%
521  C-C with at least 5 connected C atoms                    8%
522  C-C with at least 6 connected C atoms                    1%
523  C-C bond connectivity >= 3 and >= 2 bonded X2 atoms     40%
524  C-C bond connectivity >= 4 and >= 2 bonded X2 atoms     33%
525  C-C bond connectivity >= 5 and >= 2 bonded X2 atoms     10%
526  C-C with at least 3 connected X2 atoms                  16%
527  C-C with at least 4 connected X2 atoms                   3%
528  X=C-C=X                                                 18%
529  X2= C-C=X2                                               3%
530  C=C-C=X2                                                12%
531  C=C-C=C                                                  6%
532  X*C-C*X [C(aromatic)-C(aromatic), bt= +/- 1]             3%
533  X*C-C*X [C(aromatic)-C(aromatic), bt=+ 1]                1%
534  X*C-C*X [C(aromatic)-C(aromatic), bt =-1]                2%
535  X*C-C=X [C(aromatic)-C(ethylenic), bt= +/- 1]           16%
536  X*C-C=X2 [C(aromatic)-C(ethylenic), bt= +/- 1]          12%
537  X*C-C=C [C(aromatic)-C(ethylenic), bt= +/- 1]            6%
538  X2-C=C-X2 [bt= +/- 2]                                    5%
539  C-C=C-X2 [bt= +/- 2]                                    13%
540  C-C=C-C [bt= +/- 2]                                     18%
541  C=C [bt= +/- 2], bond connectivity >= 3                 20%
542  C=C [bt= +/- 2], bond connectivity >= 4                 12%
543  C=C [bt= +/- 2], with >= 3 bonded X2 atoms               1%
544  C=C [bt= +/- 2], with >= 3 bonded C atoms               10%
545  C=C [bt= +/- 2], with >= 4 bonded C atoms                3%
546  (X)2: XAX: (X)2, bt: is ANY cyclic (-n), btAis -n       46%
547  (X)2: XAX: (X)2, bt: is ANY cyclic (-n), btAis +n       24%
548  (X)2: XAX: (X)2, bt: is ANY cyclic (-n), btAis -1       36%
549  (X)2: XAX: (X)2, bt: is ANY cyclic (-n), btAis +1       20%
550  (X)2: XAX: (X)2, bt: is ANY cyclic (-n), btAis -2        4%
551  (X)2: XAX: (X)2, bt: is ANY cyclic (-n), btAis +2        0%
552  (X)2: CAC: (X)2, bt: is ANY cyclic (-n), btAis -1       16%
553  (X)2: CAC: (X)2, bt: is ANY cyclic (-n), btAis +1        9%
554  X=X3=X, bt= is U1, ie +/- 2,3,4,5,7                      7%
555  X=N=X, bt= is U1, ie +/- 2,3,4,5,7                      14%
556  X=C=X, bt= is U3, ie +/- 2,7                             6%
557  X=C=C, bt= is U3, ie +/- 2,7                             2%
558  X=C=C, bt= is +/- 2                                      0%

(M) Atomic charges

559  X (any explicit atom) charged                           26%
560  X (any explicit atom) charged and bonded                26%
561  X (any explicit atom) charged and isolated               7%
562  X3 charged                                              15%
563  M charged                                               17%
564  M neutral                                               39%
565  N charged                                               10%
566  O charged                                                9%
567  C charged                                                1%

(N) Bond counts over all bonded residues

568  zwitterion: a bonded residue contains both+and-atoms     3%
569  CAC >= 8                                                75%
570  CAC >= 12                                               62%
571  CAC >= 16                                               48%
572  CAC >= 20                                               35%
573  CAN >= 5                                                24%
574  CAN >= 7                                                15%
575  CAO >= 5                                                27%
576  CAO >= 7                                                18%
577  CAN or CAO >= 10                                        16%
578  CAC (acyclic, any bt) >= 4                              36%
579  CAC (acyclic, any bt) >= 6                              21%
580  CAC (acyclic, any bt) >= 8                              14%
581  CAC (acyclic, any bt) >=12                               6%
582  spare                                                    0%
583  spare                                                    0%
584  spare                                                    0%

(O) Miscellaneous ring screens [not dependent on full ring analysis]

585  Compound contains ONE ring only                         11%
586  Compound contains NO rings                               7%
587  Spiro X atom                                            13%
588  Spiro C atom                                             1%
589  Spiro X1 atom                                           11%

(P) Ring Screens

Generated from a full analysis of cyclic pathways up to a limit of 100 rings/residue.

Residues exceeding this limit have $620 set: this forces the program to ignore screens $590-682

The following abbreviations are used in the (Rn) subsections:

A = ANY ring

O = OPEN ring (e.g. cyclodecane is O10)

E = ENVELOPE ring (e.g. napthalene is E10,but O6)

C = CARBO- cyclic ring

H = HETERO-cyclic ring.

(RA) Ring size [Open or Envelope]

590  A3 (exactly O3)                                          9%
591  A4                                                      15%
592  A5                                                      47%
593  A6                                                      69%
594  A7-A8                                                   21%
595  A9-A18                                                  30%
596  A11 and higher                                          23%

(RB) Ring size [Open rings only]

597  O4                                                      11%
598  O7                                                       4%
599  O8                                                       5%
600  O9-O11                                                   4%
601  O12-O17                                                  5%
602  O18 and higher                                           2%

(RC) Ring size [Envelope rings only]

603  E4-E6                                                    7%
604  E7-E8                                                   13%
605  E9                                                      18%
606  E10                                                     17%
607  E11-E14                                                 20%
608  E15 and higher                                          10%

(RD) Ring size [Carbocyclic rings, Open or Envelope]

609  A5/C5                                                   13%
610  A6/C6                                                   54%
611  A3,4,7,8/C3,4,7,8                                        6%
612  A9/C9 and higher                                        10%

(RE) Ring size [Heterocyclic rings, Open or Envelope]

613  A5/H5                                                   37%
614  A6/H6                                                   32%
615  A3,4,7,8/H3,4,7,8                                       29%
616  A9/H9 and higher                                        28%

(RF) Ring size [Aromatic rings, Open or Envelope]

617  Aromatic C5                                              8%
618  Aromatic C6                                             52%
619  Aromatic C3,4,7+ or any Hetero aromatic rings            9%

(RG) Special

620  Ring analysis failed, screens $590-682 ignored           4%

(RH) Ring Assemblies

621  Fused Assembl(ies) present                              42%
622  Bridged Assembl(ies) present                            18%

(RI) 5-Membered rings: specific codes [A5, Open or Envelope]

623  Non-aromatic A5: at least one bond single (-1)          41%
624  Non-aromatic C5: at least one bond single (-1)           6%
625  Saturated A5: all bonds single (-1)                     24%
626  Unsaturated non-aromatic: at least one bond != -1 , -5  22%
627  Unsaturated non-aromatic: at least 2 bonds != -1 or -5  11%
628  Hetero A5: X2 hetero-atom                               36%
629  Hetero A5: N hetero-atom                                21%
630  Hetero A5: O hetero-atom                                14%
631  Hetero A5: X3 hetero-atom                               12%
632  Hetero A5: exactly one hetero-atom X1                   11%
633  Hetero A5: exactly two hetero-atoms X1                   9%
634  Hetero A5: at least two hetero-atoms X2                 26%
635  Fused O5 ring                                           26%

(RJ) 6-Membered rings: specific codes [Open or Envelope]

636  Non-aromatic A6: at least one single bond (-1)          35%
637  Non-aromatic C6: at least one single bond (-1)          13%
638  Sauturated A6: all bonds single (-1)                    20%
639  Unsaturated non-aromatic: at least one bond != -1 , -5  19%
640  Unsaturated non-aromatic: at least 2 bonds != -1 or -5  10%
641  Hetero A6: X2 hetero-atom                               31%
642  Hetero A6: N hetero-atom                                20%
643  Hetero A6: O hetero-atom                                 9%
644  Hetero A6: X3 hetero-atom                                8%
645  Hetero A6: exactly one hetero-atom X1                   14%
646  Hetero A6: exactly two hetero-atoms X1                   7%
647  Hetero A6: at least two hetero-atoms X2                 18%
648  Fused O6 ring                                           29%

(RK) 5-or 6-Membered rings: specific codes

649  Hetero A5 or A6: Metallic hetero-atom                   23%
650  Hetero A5 or A6: at least 3 hetero-atoms X1             26%
651  spare                                                    0%

(RL) 3,4,7,8-Membered rings [Open or Envelope]

652  Saturated A3,4,7,8: all bond types=-1                   24%
653  Unsaturated non-aromatic A3,4,7,8: one bond != -1 , -5  13%
654  Fused O3,4,7,8 ring                                     14%
655  Hetero A3,4,7,8: exactly one hetero-atom X1              4%
656  Hetero A3,4,7,8: exactly 2 hetero-atoms X1               6%
657  Hetero A3,4,7,8: X3 or M hetero-atom                    23%
658  Hetero A3,4,7,8: N hetero-atom                          10%
659  Hetero A3,4,7,8: O hetero-atom                          10%
660  Hetero A3,4,7,8: X2 hetero-atom                         26%

(RM) 9-Membered rings and higher [Open or Envelope]

661  Saturated A9+ : all bond types single (-1)              11%
662  Unsaturated A9+ : any bond type != -1                   25%
663  Fused O9+ ring                                           5%
664  Hetero A9+ : exactly one hetero-atom X1                  9%
665  Hetero A9+ : exactly 2 hetero-atoms X1                   7%
666  Hetero A9+ : X3 or M hetero-atom                        15%
667  Hetero A9+ : N or O hetero-atom                         25%

(RN) Miscellaneous codes for specific rings

668  >= 3 hetero-atoms X1 in A3,4,7,8,9+ ring                32%
669  >= 4 hetero-atoms X1 in any ring                        26%
670  Zero C atoms in any OPEN ring                           14%
671  >= 1 bond type +/- 2,3,4,7 exocyclic to any ring        31%
672  >= 2 bond type +/- 2,3,4,7 exocyclic to any ring        15%
673  >= 2 metal atoms (M) in ANY ring                        14%
674  C7 or C8 (Any ring O or E)                               5%
675  C9 (Any ring O or E)                                     3%
676  C10 (Any ring O or E)                                    8%
677  C11 or C12 (Any ring O or E)                             2%
678  C13 or C14 (Any ring O or E)                             4%
679  C15 or C16 (Any ring O or E)                             2%
680  C18 and higher (Any ring O or E)                         1%

(RO) Ring assemblies: bond sharing

681  bridged O5 or O6 shares >= 2 bonds with another ring    15%
682  bridged O4 or O7+ shares >= 2 bonds with another ring   15%

[1] Note that different release files will have slightly different %D/B (percentage database) statistics and that user-created ASER files may have very different statistics. Run the following job to print statistics for any file: "STATistics // PRINt 1 // T1 *ADATe .GT. 0 // QUEStion T1".


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