MedChem 2003
Database ............................ medchem03.THOR
Datatypes database .................. medchem03_datatypes
Indirect reference database ......... medchem03_indirect
Monomer definitions database ........
Last modified date .................. Sat Sep 13 21:51:58 2003
Primary hash-table: # of TDTs ....... 48779
Primary hash-table size: ............ 40009
Primary hash-table: bytes used ...... 50383152 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 120011
Cross-ref. hash-table: # of TDTs .... 222871
Cross-ref. hash-table: bytes used ... 18902544 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 1.00
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$CAS CAS Number 30664 29762 ( 61.0) 0.6 5 285
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$D3D Conformation 42897 42897 ( 87.9) 0.9 1 27442
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 48776 48776 (100.0) 1.0 1 1490
$NAM Name 65080 48767 (100.0) 1.3 25 1356
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$SMI SMILES 48776 48776 (100.0) 1.0 1 1604
$SS Subset 1556 928 ( 1.9) 0.0 5 11
$WLN WLN 49144 48526 ( 99.5) 1.0 22 988
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 286896 48779 (100.0) 5.9 52 33179
======================= =========== ================== ======== ======== ======
AC Activity Target 18990 17749 ( 36.4) 0.4 4 1623
CL Cluster 41053 41053 ( 84.2) 0.8 1 816
CP CLOGP 46220 46220 ( 94.8) 0.9 1 1579
CR CMR 45981 45981 ( 94.3) 0.9 1 1735
FP Fingerprint 48771 48771 (100.0) 1.0 1 2841
MGV McGowanVol 47598 47598 ( 97.6) 1.0 1 190
MR MR 348 347 ( 0.7) 0.0 2 21
P LogP 60793 24397 ( 50.0) 1.2 319 6728
P1 LogPstar 12855 12697 ( 26.0) 0.3 5 66
P2 LogPgood 453 420 ( 0.9) 0.0 13 1
PCN Local Name 50148 48763 (100.0) 1.0 23 1399
PKA pKa 13788 11132 ( 22.8) 0.3 24 1224
PMF MolForm 49165 48776 (100.0) 1.0 23 530
PMW MolWt 48776 48776 (100.0) 1.0 1 326
PP Polypeptide 190 190 ( 0.4) 0.0 1 3
REM Remark 715 713 ( 1.5) 0.0 2 16
TS Timestamp 48779 48779 (100.0) 1.0 1 731
XMR Excess MR 47598 47598 ( 97.6) 1.0 1 337
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 582221 48779 (100.0) 17.8 340 20176
======================= =========== ================== ======== ======== ======
total all datatypes 869117 48779 (100.0) 17.8 349 53355
WDI 2003.4
Database ............................ wdi034.THOR
Datatypes database .................. wdi034_datatypes
Indirect reference database .........
Monomer definitions database ........
Last modified date .................. Wed Feb 11 17:47:52 2004
Primary hash-table: # of TDTs ....... 70493
Primary hash-table size: ............ 149623
Primary hash-table: bytes used ...... 84634128 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 134669
Cross-ref. hash-table: # of TDTs .... 338397
Cross-ref. hash-table: bytes used ... 36412032 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 1.00
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$CAS CAS Number 31356 29761 ( 42.2) 0.4 25 301
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$DXRN Derwent external 74802 70489 (100.0) 1.1 39 625
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 63009 63009 ( 89.4) 0.9 1 3541
$NAM Name 191200 63009 ( 89.4) 2.7 638 2036
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$SMI SMILES 63009 63009 ( 89.4) 0.9 1 3820
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 423380 70493 (100.0) 6.0 646 10326
======================= =========== ================== ======== ======== ======
2D 2D-coordinates 67218 62915 ( 89.2) 1.0 39 25275
AE Adverse effects 5406 5297 ( 7.5) 0.1 4 1582
AMW Avg molecular we 72065 67751 ( 96.1) 1.0 39 498
APN Approved name 7340 4018 ( 5.7) 0.1 9 114
CAS CAS number 32481 30799 ( 43.7) 0.5 25 312
CI Contraindication 5404 5295 ( 7.5) 0.1 4 360
CL Cluster 55193 55193 ( 78.3) 0.8 1 604
COMB_P Combination Prep 34069 2408 ( 3.4) 0.5 450 2597
CONF Conference 4892 4792 ( 6.8) 0.1 4 681
DMF Derwent Molform 74802 70489 (100.0) 1.1 39 966
DPN Derwent preferre 74804 70489 (100.0) 1.1 39 917
DRN Derwent name 54494 50026 ( 71.0) 0.8 46 470
DYQ Derwent update c 74804 70489 (100.0) 1.1 39 972
FP Fingerprint 63009 63009 ( 89.4) 0.9 1 4993
IA Interactions 5376 5270 ( 7.5) 0.1 4 349
INN International no 6916 6776 ( 9.6) 0.1 4 106
ISM Isomer 32318 29500 ( 41.8) 0.5 16 3476
IU Indications and 5492 5379 ( 7.6) 0.1 4 612
JOUR Reference 24819 23749 ( 33.7) 0.4 12 3961
MA Mechanism of act 22396 21511 ( 30.5) 0.3 8 1041
NAM Name 112845 45314 ( 64.3) 1.6 343 1536
PT Activity keyword 61830 58605 ( 83.1) 0.9 31 1570
PW Precautions and 5418 5310 ( 7.5) 0.1 4 970
REF Miscellaneous Re 400 400 ( 0.6) 0.0 1 18
SD Substance descri 17747 16454 ( 23.3) 0.3 39 865
SSK Substructure key 68921 64752 ( 91.9) 1.0 38 4462
TN Trade name 76041 6661 ( 9.4) 1.1 522 1597
TS Timestamp 70493 70493 (100.0) 1.0 1 1057
USAN United States Ad 8109 7886 ( 11.2) 0.1 7 146
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 1145102 70493 (100.0) 22.3 1160 62121
======================= =========== ================== ======== ======== ======
total all datatypes 1568481 70493 (100.0) 22.3 1806 72448
Total data bytes .............. 72448253 (72.4MB)
ACD 2003.4
Database ............................ acd034.THOR
Datatypes database .................. acd034_datatypes
Indirect reference database .........
Monomer definitions database ........
Last modified date .................. Sat Jan 17 06:22:51 2004
Primary hash-table: # of TDTs ....... 181825
Primary hash-table size: ............ 395849
Primary hash-table: bytes used ...... 360275376 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 2989997
Cross-ref. hash-table: # of TDTs .... 1524120
Cross-ref. hash-table: bytes used ... 125818920 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 1.00
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$ACD ACD Number 197919 181821 (100.0) 1.1 49 1222
$CAS CAS Number 77283 67221 ( 37.0) 0.4 32 740
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 181818 181818 (100.0) 1.0 1 6503
$NAM Name 1218062 181821 (100.0) 6.7 1328 14398
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$SMI SMILES 181821 181821 (100.0) 1.0 1 7113
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 1856907 181825 (100.0) 10.2 1356 29978
======================= =========== ================== ======== ======== ======
2D 2D-coordinates 197919 181821 (100.0) 1.1 49 47351
ACD ACD number 198855 181821 (100.0) 1.1 50 1227
AMW Avg molecular we 197919 181821 (100.0) 1.1 49 1361
CAT Catalog No. 1470246 181821 (100.0) 8.1 1801 200213
CL Cluster 164263 164263 ( 90.3) 0.9 1 1880
FMW MOLWEIGHT_FRAG 197914 181818 (100.0) 1.1 49 1978
FP Fingerprint 181818 181818 (100.0) 1.0 1 10338
HA HACCEPTORS 197914 181818 (100.0) 1.1 49 212
HD HDONORS 197914 181818 (100.0) 1.1 49 203
ISM Isomer 58182 46311 ( 25.5) 0.3 49 4326
PN Preferred name 197919 181821 (100.0) 1.1 49 6680
R5 RULE5 175532 163919 ( 90.2) 1.0 30 175
RB ROTATABLE BONDS 197914 181818 (100.0) 1.1 49 217
SCP Syracuse CLOGP 175447 163855 ( 90.1) 1.0 30 1437
TS Timestamp 181825 181825 (100.0) 1.0 1 2727
WARN Warning 131 129 ( 0.1) 0.0 2 6
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 3991712 181825 (100.0) 32.2 1943 280338
======================= =========== ================== ======== ======== ======
total all datatypes 5848618 181825 (100.0) 32.2 3299 310317
Total data bytes .............. 310317193 (310.3MB)
ACD 2002.1
Database ............................ acd021.THOR
Datatypes database .................. acd021_datatypes
Indirect reference database .........
Monomer definitions database ........
Last modified date .................. Thu Aug 1 09:22:36 2002
Primary hash-table: # of TDTs ....... 329994
Primary hash-table size: ............ 346831
Primary hash-table: bytes used ...... 507503748 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 1827017
Cross-ref. hash-table: # of TDTs .... 2013084
Cross-ref. hash-table: bytes used ... 178017348 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.50
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$ACD ACD Number 346806 329991 (100.0) 1.1 52 2140
$CAS CAS Number 87686 77924 ( 23.6) 0.3 35 838
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 329991 329991 (100.0) 1.0 1 12131
$NAM Name 1390527 329991 (100.0) 4.2 1116 22989
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$SMI SMILES 329991 329991 (100.0) 1.0 1 13229
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 2485004 329994 (100.0) 7.5 1144 51329
======================= =========== ================== ======== ======== ======
2D 2D-coordinates 350502 329991 (100.0) 1.1 52 87517
ACD ACD number 1479584 329991 (100.0) 4.5 1133 8214
AMW Avg molecular we 346806 329991 (100.0) 1.1 52 2387
CAT Catalog No. 1647733 329991 (100.0) 5.0 1648 238401
CL Cluster 299489 299489 ( 90.8) 0.9 1 3499
FP Fingerprint 329991 329991 (100.0) 1.0 1 22214
ISM Isomer 70425 58072 ( 17.6) 0.2 52 4681
PN Preferred name 346806 329991 (100.0) 1.1 52 15260
TS Timestamp 329994 329994 (100.0) 1.0 1 4949
WARN Warning 146 143 ( 0.0) 0.0 2 6
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 5201476 329994 (100.0) 23.3 2839 387134
======================= =========== ================== ======== ======== ======
total all datatypes 7686480 329994 (100.0) 23.3 3983 438464
Spresi 95
Database ............................ /choya/thordb/spresi95.THOR
Datatypes database .................. spresi95_datatypes
Indirect reference database ......... spresi95_indirect
Monomer-definitions database ........
Primary hash-table: # of TDTs ....... 2467235
Primary hash-table: bytes used ...... 972775032 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table: # of TDTs .... 5402857
Cross-ref. hash-table: bytes used ... 524948964 (95.8%)
Cross-ref. hash-table: bytes free ... 23263152 (4.2%)
Crunch limit ........................ 0.5
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$CLG Cluster generat 1 1 ( 0.0) 1.0 1 0
$FPG FP generation 1 1 ( 0.0) 1.0 1 0
$GRF Graph 2462822 2462820 ( 99.8) 1.0 2 105189
$NNG NN generation 1 1 ( 0.0) 1.0 1 0
$SMI SMILES 2462820 2462820 ( 99.8) 1.0 1 113749
$SNO SPRESI Registry 3177722 2466854 (100.0) 1.3 70 52755
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 8103367 2467235 (100.0) 3.3 72 271693
======================= =========== ================== ======== ======== ======
CL Cluster 2349782 2349782 ( 95.2) 1.0 1 44612
FP Fingerprint 2462820 2462820 ( 99.8) 1.0 1 238103
ISM Isomer 628002 464145 ( 18.8) 1.4 69 42743
JA Journal article 2960299 1631442 ( 66.1) 1.8 5620 146586
PAT Patent 1020364 578998 ( 23.5) 1.8 2242 61635
SBP Boiling point ( 182698 151708 ( 6.1) 1.2 72 8345
SDE Density (g/cc) 26456 24534 ( 1.0) 1.1 10 781
SDI Dissociation (p 2606 2467 ( 0.1) 1.1 8 102
SDP Decomposition p 15278 14753 ( 0.6) 1.0 6 541
SMP Melting point ( 961440 846809 ( 34.3) 1.1 140 39133
SMU Mutarotation (m 6 5 ( 0.0) 1.2 2 0
SOR Optical rotatio 64049 47637 ( 1.9) 1.3 91 3165
SRI Refractive inde 70546 63044 ( 2.6) 1.1 14 2078
SSP Sublimation poi 2577 2506 ( 0.1) 1.0 4 108
TS Timestamp 2467235 2467235 (100.0) 1.0 1 45779
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 13214158 2467235 (100.0) 5.4 6974 633710
======================= =========== ================== ======== ======== ======
total all datatypes 21317525 2467235 (100.0) 8.6 6990 905403
SpresiReact 1998
Database ............................ spresi98rxn.THOR
Datatypes database .................. spresi98rxn_datatypes
Indirect reference database ......... spresi98rxn_indirect
Monomer definitions database ........
Last modified date .................. Tue Jul 22 20:51:29 2003
Primary hash-table: # of TDTs ....... 2041303
Primary hash-table size: ............ 2200013
Primary hash-table: bytes used ...... 1868025756 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 8000009
Cross-ref. hash-table: # of TDTs .... 4934906
Cross-ref. hash-table: bytes used ... 974415384 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.50
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$PMOL Product 2199499 2037109 ( 99.8) 1.1 8 75446
$RMOL Reactant 3403241 2036442 ( 99.8) 1.7 14 80027
$SMI SMILES 2037118 2037118 ( 99.8) 1.0 1 164008
$SRNO SPRESI Reaction 2471907 2041299 (100.0) 1.2 325 16218
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 10111769 2041303 (100.0) 5.0 328 335700
======================= =========== ================== ======== ======== ======
CIT Journal article 2471952 2041292 (100.0) 1.2 325 440060
CL Cluster 1653440 1653438 ( 81.0) 0.8 2 20728
COM Comment 1058006 910086 ( 44.6) 0.5 122 5437
COND Reaction Conditi 1289261 1088181 ( 53.3) 0.6 167 19893
FP Fingerprint 2037118 2037118 ( 99.8) 1.0 1 248841
ISM Isomer 2467726 2037118 ( 99.8) 1.2 325 676655
TS Timestamp 2041303 2041303 (100.0) 1.0 1 30619
XCL Reaction Xor Clu 1511573 1511572 ( 74.0) 0.7 2 18960
XFP Reaction Xor Fin 2037101 2037101 ( 99.8) 1.0 1 95866
YLD Percent Reaction 1430061 1269802 ( 62.2) 0.7 174 2823
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 17997541 2041303 (100.0) 13.8 1115 1559887
======================= =========== ================== ======== ======== ======
total all datatypes 28109309 2041303 (100.0) 13.8 1443 1895588
SpresiPreps 1995
Database ............................ /choya/thordb/spresi95preps.THOR
Datatypes database .................. spresi95preps_datatypes
Indirect reference database ......... spresi95preps_indirect
Monomer-definitions database ........
Primary hash-table: # of TDTs ....... 983835
Primary hash-table: bytes used ...... 326054520 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table: # of TDTs .... 1987205
Cross-ref. hash-table: bytes used ... 186189384 (95.5%)
Cross-ref. hash-table: bytes free ... 8751384 (4.5%)
Crunch limit ........................ 0.5
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$FPG FP generation 1 1 ( 0.0) 1.0 1 0
$GRF Graph 981944 981942 ( 99.8) 1.0 2 39888
$SMI SMILES 981942 981942 ( 99.8) 1.0 1 43056
$SNO SPRESI Registry 1098919 983834 (100.0) 1.1 34 18244
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 3062806 983835 (100.0) 3.1 36 101187
======================= =========== ================== ======== ======== ======
FP Fingerprint 981942 981942 ( 99.8) 1.0 1 91745
ISM Isomer 306515 227165 ( 23.1) 1.3 33 18856
JA Journal article 1387869 983834 (100.0) 1.4 850 70591
TS Timestamp 983835 983835 (100.0) 1.0 1 18255
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 3660161 983835 (100.0) 3.7 859 199447
======================= =========== ================== ======== ======== ======
total all datatypes 6722967 983835 (100.0) 6.8 869 300635
ChemReact 97
Database ............................ chemreact97.THOR
Datatypes database .................. chemreact97_datatypes
Indirect reference database ......... chemreact97_indirect
Monomer definitions database ........
Last modified date .................. Wed Jul 2 23:38:55 2003
Primary hash-table: # of TDTs ....... 390749
Primary hash-table size: ............ 390001
Primary hash-table: bytes used ...... 375782412 (99.0%)
Primary hash-table: bytes free ...... 3881748 (1.0%)
Cross-ref. hash-table size: ......... 1300021
Cross-ref. hash-table: # of TDTs .... 1316320
Cross-ref. hash-table: bytes used ... 276800064 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.50
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$AMOL Agent 378337 212642 ( 54.4) 1.0 10 2936
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 389700 389700 ( 99.7) 1.0 1 26667
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$PMOL Product 422858 389700 ( 99.7) 1.1 6 13293
$RMOL Reactant 697272 389700 ( 99.7) 1.8 10 15123
$SMI SMILES 389700 389700 ( 99.7) 1.0 1 29951
$SRNO SPRESI Reaction 391876 390745 (100.0) 1.0 6 2510
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 2669747 390749 (100.0) 6.8 20 90482
======================= =========== ================== ======== ======== ======
CIT Journal article 391771 390640 (100.0) 1.0 6 81444
CL Cluster 286474 286474 ( 73.3) 0.7 1 3329
COM Comment 215816 215179 ( 55.1) 0.6 6 1595
COND Reaction Conditi 263876 260614 ( 66.7) 0.7 5 4836
FP Fingerprint 389700 389700 ( 99.7) 1.0 1 47426
ISM Isomer 390831 389700 ( 99.7) 1.0 6 107578
RTYP Reaction Type nu 391876 390745 (100.0) 1.0 6 3463
TS Timestamp 390749 390749 (100.0) 1.0 1 5861
XCL Reaction Xor Clu 231973 231973 ( 59.4) 0.6 1 2679
XFP Reaction Xor Fin 389700 389700 ( 99.7) 1.0 1 22060
YLD Percent Reaction 290937 290415 ( 74.3) 0.7 3 1172
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 3633703 390749 (100.0) 16.1 31 281449
======================= =========== ================== ======== ======== ======
total all datatypes 6303449 390749 (100.0) 16.1 42 371931
ChemSynth 97
Database ............................ chemsynth97.THOR
Datatypes database .................. chemsynth97_datatypes
Indirect reference database ......... chemsynth97_indirect
Monomer definitions database ........
Last modified date .................. Thu Oct 1 15:37:54 1998
Primary hash-table: # of TDTs ....... 103136
Primary hash-table size: ............ 100003
Primary hash-table: bytes used ...... 99860268 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 500009
Cross-ref. hash-table: # of TDTs .... 384918
Cross-ref. hash-table: bytes used ... 75691212 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.50
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$AMOL Agent 114586 61427 ( 59.6) 1.1 10 917
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 102911 102911 ( 99.8) 1.0 1 7040
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$PMOL Product 110206 102909 ( 99.8) 1.1 6 3484
$RMOL Reactant 183328 102909 ( 99.8) 1.8 10 3994
$SMI SMILES 102911 102911 ( 99.8) 1.0 1 7870
$SRNO SPRESI Reaction 103155 103130 (100.0) 1.0 2 673
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 717101 103136 (100.0) 7.0 20 23981
======================= =========== ================== ======== ======== ======
CIT Journal article 103155 103130 (100.0) 1.0 2 21925
CL Cluster 64979 64979 ( 63.0) 0.6 1 711
COM Comment 63627 63606 ( 61.7) 0.6 2 453
COND Reaction Conditi 73109 72231 ( 70.0) 0.7 3 1442
FP Fingerprint 102911 102911 ( 99.8) 1.0 1 12619
ISM Isomer 102934 102909 ( 99.8) 1.0 2 29293
REM Remark 2 2 ( 0.0) 0.0 1 0
RTYP Reaction Type nu 103155 103130 (100.0) 1.0 2 927
TS Timestamp 103136 103136 (100.0) 1.0 1 1547
XCL Reaction Xor Clu 42398 42398 ( 41.1) 0.4 1 458
XFP Reaction Xor Fin 102911 102911 ( 99.8) 1.0 1 5538
YLD Percent Reaction 103155 103130 (100.0) 1.0 2 417
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 965472 103136 (100.0) 16.3 17 75335
======================= =========== ================== ======== ======== ======
total all datatypes 1682572 103136 (100.0) 16.3 32 99317
AsInEx 2000
Database ............................ asinex00.THOR
Datatypes database .................. asinex00_datatypes
Indirect reference database .........
Monomer definitions database ........
Last modified date .................. Tue Sep 30 15:13:03 2003
Primary hash-table: # of TDTs ....... 148851
Primary hash-table size: ............ 148853
Primary hash-table: bytes used ...... 91414272 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 148853
Cross-ref. hash-table: # of TDTs .... 443386
Cross-ref. hash-table: bytes used ... 42418548 (99.2%)
Cross-ref. hash-table: bytes free ... 362688 (0.8%)
Crunch limit ........................ 0.50
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$AID AsInEx ID 148850 148850 (100.0) 1.0 1 1637
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 148850 148850 (100.0) 1.0 1 6052
$NAM Name 148850 148850 (100.0) 1.0 1 1488
$SMI SMILES 148850 148850 (100.0) 1.0 1 6608
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 595401 148851 (100.0) 4.0 4 15787
======================= =========== ================== ======== ======== ======
2D 2D-coordinates 148850 148850 (100.0) 1.0 1 41668
CLS Cluster Size 148850 148850 (100.0) 1.0 1 213
CLUS Cluster Number 148850 148850 (100.0) 1.0 1 620
CLV Cluster Variance 148850 148850 (100.0) 1.0 1 893
FP Fingerprint 148850 148850 (100.0) 1.0 1 13320
ISM Isomer 17758 17758 ( 11.9) 0.1 1 881
SALTDA Salt Data 7745 7745 ( 5.2) 0.1 1 35
TS Timestamp 148851 148851 (100.0) 1.0 1 2232
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 918604 148851 (100.0) 10.2 8 59867
======================= =========== ================== ======== ======== ======
total all datatypes 1514005 148851 (100.0) 10.2 12 75654
BioscreenNP 99
Database ............................ bioscr99np.THOR
Datatypes database .................. $DY_THORDB/bioscr99np_datatypes
Indirect reference database .........
Monomer definitions database ........
Last modified date .................. Fri Apr 2 16:03:43 1999
Primary hash-table: # of TDTs ....... 13908
Primary hash-table size: ............ 14009
Primary hash-table: bytes used ...... 8509164 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 13
Cross-ref. hash-table: # of TDTs .... 27226
Cross-ref. hash-table: bytes used ... 2790192 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.50
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$BNID InterBioScreen I 13989 13903 (100.0) 1.0 2 181
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$D3D Conformation 11 11 ( 0.1) 0.0 1 6
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 13905 13905 (100.0) 1.0 1 568
$NAM Name 1 1 ( 0.0) 0.0 1 0
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$SMI SMILES 13905 13905 (100.0) 1.0 1 606
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 41814 13908 (100.0) 3.0 4 1363
======================= =========== ================== ======== ======== ======
2D 2D-coordinates 13977 13892 ( 99.9) 1.0 2 3909
CL Cluster 12300 12300 ( 88.4) 0.9 1 164
FP Fingerprint 13903 13903 (100.0) 1.0 1 1160
ISM Isomer 6981 6928 ( 49.8) 0.5 2 427
SD Salt Data 1978 1800 ( 12.9) 0.1 4 8
TS Timestamp 13908 13908 (100.0) 1.0 1 208
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 63047 13908 (100.0) 7.5 9 5879
======================= =========== ================== ======== ======== ======
total all datatypes 104861 13908 (100.0) 7.5 12 7242
BioscreenSC 99
Database ............................ bioscr99sc.THOR
Datatypes database .................. $DY_THORDB/bioscr99sc_datatypes
Indirect reference database .........
Monomer definitions database ........
Last modified date .................. Thu Apr 1 16:22:36 1999
Primary hash-table: # of TDTs ....... 39978
Primary hash-table size: ............ 40009
Primary hash-table: bytes used ...... 24495096 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table size: ......... 40013
Cross-ref. hash-table: # of TDTs .... 79042
Cross-ref. hash-table: bytes used ... 8040396 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.50
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$BSID InterBioScreen S 39984 39967 (100.0) 1.0 2 519
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$D3D Conformation 7 7 ( 0.0) 0.0 1 3
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 39975 39975 (100.0) 1.0 1 1604
$NAM Name 3 3 ( 0.0) 0.0 1 0
$NNG NN generation 1 1 ( 0.0) 0.0 1 0
$SMI SMILES 39975 39975 (100.0) 1.0 1 1745
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 119947 39978 (100.0) 3.0 4 3873
======================= =========== ================== ======== ======== ======
2D 2D-coordinates 39976 39960 (100.0) 1.0 2 11069
CL Cluster 34882 34882 ( 87.3) 0.9 1 482
FP Fingerprint 39967 39967 (100.0) 1.0 1 4105
ISM Isomer 9581 9577 ( 24.0) 0.2 2 526
SD Salt Data 3303 3196 ( 8.0) 0.1 3 15
TS Timestamp 39978 39978 (100.0) 1.0 1 599
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 167687 39978 (100.0) 7.2 9 16798
======================= =========== ================== ======== ======== ======
total all datatypes 287634 39978 (100.0) 7.2 13 20671
Maybridge 2000.1
Database ............................ /choya/thordb/maybridge001.THOR
Datatypes database .................. maybridge001_datatypes
Indirect reference database .........
Monomer-definitions database ........
Primary hash-table: # of TDTs ....... 63653
Primary hash-table: bytes used ...... 41303928 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table: # of TDTs .... 126669
Cross-ref. hash-table: bytes used ... 11243508 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.5
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$CLG Cluster generat 1 1 ( 0.0) 1.0 1 0
$FPG FP generation 1 1 ( 0.0) 1.0 1 0
$GRF Graph 63649 63649 (100.0) 1.0 1 2487
$MAYN Maybridge Numbe 63873 63649 (100.0) 1.0 5 908
$NNG NN generation 1 1 ( 0.0) 1.0 1 0
$SMI SMILES 63649 63649 (100.0) 1.0 1 2657
$SMIG SMILES generati 1 1 ( 0.0) 1.0 1 0
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 191175 63653 (100.0) 3.0 7 6052
======================= =========== ================== ======== ======== ======
2D 2D-coordinates 73614 63649 (100.0) 1.2 6 17131
AMW Avg molecular w 63649 63649 (100.0) 1.0 1 684
CATNA Intermediates 5341 5338 ( 8.4) 1.0 2 248
CL Cluster 52030 52030 ( 81.7) 1.0 1 918
F Formula 63649 63649 (100.0) 1.0 1 849
FP Fingerprint 63648 63648 (100.0) 1.0 1 6436
ISM Isomer 6553 6422 ( 10.1) 1.0 5 305
MOLNA IUPAC Name 63881 63649 (100.0) 1.0 5 4488
REM Remark 12815 12777 ( 20.1) 1.0 3 163
STATU Status 17991 17953 ( 28.2) 1.0 3 731
TS Timestamp 63653 63653 (100.0) 1.0 1 1181
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 486824 63653 (100.0) 7.6 21 33135
======================= =========== ================== ======== ======== ======
total all datatypes 677999 63653 (100.0) 10.7 28 39187
NCI 2000
Database ............................ nci00.THOR
Datatypes database .................. nci00_datatypes
Indirect reference database ......... nci00_indirect
Monomer definitions database ........
Last modified date .................. Fri Dec 15 16:36:35 2000
Primary hash-table: # of TDTs ....... 186034
Primary hash-table size: ............ 206749
Primary hash-table: bytes used ...... 323942784 (97.8)
Primary hash-table: bytes free ...... 7350252 (2.2)
Cross-ref. hash-table size: ......... 344167
Cross-ref. hash-table: # of TDTs .... 446760
Cross-ref. hash-table: bytes used ... 37255260 (97.7)
Cross-ref. hash-table: bytes free ... 887292 (2.3)
Crunch limit ........................ 1.00
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$CAS CAS Number 123056 119105 ( 64.0) 0.7 27 1159
$CLG Cluster generati 1 1 ( 0.0) 0.0 1 0
$FPG FP generation 1 1 ( 0.0) 0.0 1 0
$GRF Graph 162156 162148 ( 87.2) 0.9 2 5432
$NSC NSC Number 195770 186031 (100.0) 1.1 35 1097
$SMI SMILES 162148 162148 ( 87.2) 0.9 1 5970
$SMIG SMILES generatio 1 1 ( 0.0) 0.0 1 0
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 643133 186034 (100.0) 3.5 64 13660
======================= =========== ================== ======== ======== ======
CL Cluster 119411 119410 ( 64.2) 0.6 2 1346
EC50 EC50 44722 40569 ( 21.8) 0.2 263 1095
FP Fingerprint 162148 162148 ( 87.2) 0.9 1 10064
GI50 GI50 2163951 37181 ( 20.0) 11.6 470 76697
HIV Anti HIV Activit 43576 42790 ( 23.0) 0.2 7 87
IC50 IC50 44535 40511 ( 21.8) 0.2 173 1090
ISM Isomer 6 6 ( 0.0) 0.0 1 0
LC50 LC50 2166764 37151 ( 20.0) 11.6 458 76791
NAM Name 208654 41163 ( 22.1) 1.1 2328 6450
NP NP/GI50 820851 13684 ( 7.4) 4.4 274 63465
STG0 STG0/diffinh 371509 61381 ( 33.0) 2.0 96 6719
STG1 STG1/diffinh 114372 9445 ( 5.1) 0.6 36 2115
STG2 STG2/diffinh 45835 699 ( 0.4) 0.2 260 933
TGI TGI 2168033 37171 ( 20.0) 11.7 453 76842
TS Timestamp 186034 186034 (100.0) 1.0 1 2790
WLN WLN 7359 6316 ( 3.4) 0.0 16 114
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 8667760 186034 (100.0) 50.0 2394 326607
======================= =========== ================== ======== ======== ======
total all datatypes 9310893 186034 (100.0) 50.0 2413 340268
TSCA 93
Database ............................ /nalgas/thordb/tsca93.THOR
Datatypes database .................. tsca93_datatypes
Indirect reference database .........
Monomer-definitions database ........
Primary hash-table: # of TDTs ....... 144311
Primary hash-table: bytes used ...... 28377108 (100.0%)
Primary hash-table: bytes free ...... 0 (0.0%)
Cross-ref. hash-table: # of TDTs .... 107789
Cross-ref. hash-table: bytes used ... 8645532 (100.0%)
Cross-ref. hash-table: bytes free ... 0 (0.0%)
Crunch limit ........................ 0.5
datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB
======================= =========== ================== ======== ======== ======
$CAS CAS Number 78742 77221 ( 53.5) 1.0 12 1199
$FPG FP generation 1 1 ( 0.0) 1.0 1 0
$GRF Graph 38816 38816 ( 26.9) 1.0 1 1133
$NAM Name 100869 88575 ( 61.4) 1.1 10 5762
$NNG NN generation 1 1 ( 0.0) 1.0 1 0
$SMI SMILES 38816 38816 ( 26.9) 1.0 1 1197
----------------------- ----------- ------------------ -------- -------- ------
total identifiers 257245 144311 (100.0) 1.8 24 9291
======================= =========== ================== ======== ======== ======
DEF Definition 1980 1980 ( 1.4) 1.0 1 387
F Formula 60508 59926 ( 41.5) 1.0 9 832
FP Fingerprint 38816 38816 ( 26.9) 1.0 1 2345
PNAM Preferred Name 60516 59934 ( 41.5) 1.0 9 4536
REM Remark 67619 67121 ( 46.5) 1.0 41 1976
SNAM Submitter Name 45937 36213 ( 25.1) 1.3 33 2655
TS Timestamp 144311 144311 (100.0) 1.0 1 2678
UVCB UVCB 13839 13839 ( 9.6) 1.0 1 135
XCAS CAS Number (obs 17507 8148 ( 5.6) 2.1 160 273
----------------------- ----------- ------------------ -------- -------- ------
total non-identifiers 451033 144311 (100.0) 3.1 169 15817
======================= =========== ================== ======== ======== ======
total all datatypes 708278 144311 (100.0) 4.9 170 25107