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%
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
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%
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)
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%
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%
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%
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%
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%
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%
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%
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%
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%
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%
483 CACANAC 38% 484 NACANAC 9% 485 OACANAC 11% 486 CACAOAC 24% 487 OACAOAC 13% 488 NACAOAC 3%
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%
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%
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%
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%
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.
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%
597 O4 11% 598 O7 4% 599 O8 5% 600 O9-O11 4% 601 O12-O17 5% 602 O18 and higher 2%
603 E4-E6 7% 604 E7-E8 13% 605 E9 18% 606 E10 17% 607 E11-E14 20% 608 E15 and higher 10%
609 A5/C5 13% 610 A6/C6 54% 611 A3,4,7,8/C3,4,7,8 6% 612 A9/C9 and higher 10%
613 A5/H5 37% 614 A6/H6 32% 615 A3,4,7,8/H3,4,7,8 29% 616 A9/H9 and higher 28%
617 Aromatic C5 8% 618 Aromatic C6 52% 619 Aromatic C3,4,7+ or any Hetero aromatic rings 9%
620 Ring analysis failed, screens $590-682 ignored 4%
621 Fused Assembl(ies) present 42% 622 Bridged Assembl(ies) present 18%
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%
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%
649 Hetero A5 or A6: Metallic hetero-atom 23% 650 Hetero A5 or A6: at least 3 hetero-atoms X1 26% 651 spare 0%
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%
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%
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%
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".