ChemReact is a 390,000 reaction subset of the Spresi reaction database. ChemReact includes all of the approximately 470,000 individual molecules which appear as components of the reactions. It includes journal reference, yield and condition information for the 390,000 reactions. The database was subsetted from approximately two million reactions in Spresi based on novelty, general interest, and synthetic utility.
Sat Feb 24 14:04:42 MST 1996 Database ............................ $DY_THORDB/chemreact.THOR Datatypes database .................. $DY_THORDB/chemreact_datatypes Indirect reference database ......... spresi95_indirect Monomer-definitions database ........Primary hash-table: # of TDTs ....... 858727 Primary hash-table: bytes used ...... 466373372 (100.0%) Primary hash-table: bytes free ...... 0 (0.0%) Cross-ref. hash-table: # of TDTs .... 1994071 Cross-ref. hash-table: bytes used ... 272983065 (100.0%) Cross-ref. hash-table: bytes free ... 0 (0.0%) Crunch limit ........................ 0.8 datatypes #dataitems #tdts (% of total) avg#/tdt max tdt sizeKB ======================= =========== ================== ======== ======== ====== $AMOL Agent 313810 212739 ( 24.8) 1.5 9 5240 $FPG FP generation 1 1 ( 0.0) 1.0 1 0 $GRF Graph 467572 467572 ( 54.4) 1.0 1 17226 $PMOL Product 390219 390217 ( 45.4) 1.0 2 15823 $RMOL Reactant 632201 390228 ( 45.4) 1.6 7 19417 $SMI SMILES 857803 857803 ( 99.9) 1.0 1 50986 $SNO SPRESI Registry 621489 467502 ( 54.4) 1.3 70 10318 $SRNO SPRESI Reaction 391690 390755 ( 45.5) 1.0 6 5128 ----------------------- ----------- ------------------ -------- -------- ------ total identifiers 3674785 858727 (100.0) 4.3 72 124137 ======================= =========== ================== ======== ======== ====== AMAP Atom map classe 390764 389830 ( 45.4) 1.0 6 39230 CL Cluster 434494 434494 ( 50.6) 1.0 1 8229 FP Fingerprint 857330 857330 ( 99.8) 1.0 1 96720 ISM Isomer 520637 470221 ( 54.8) 1.1 69 43117 JA Journal article 1575201 552016 ( 64.3) 2.9 4867 76300 PAT Patent 245048 31037 ( 3.6) 7.9 2242 14554 REM Remark 263925 260663 ( 30.4) 1.0 5 6532 SBP Boiling point ( 78276 55907 ( 6.5) 1.4 65 3536 SDE Density (g/cc) 7340 6386 ( 0.7) 1.1 10 216 SDI Dissociation (p 901 802 ( 0.1) 1.1 8 35 SDP Decomposition p 3864 3725 ( 0.4) 1.0 4 141 SMP Melting point ( 285780 224541 ( 26.1) 1.3 140 11708 SMU Mutarotation (m 3 2 ( 0.0) 1.5 2 0 SOR Optical rotatio 17897 10577 ( 1.2) 1.7 91 880 SRI Refractive inde 21387 17316 ( 2.0) 1.2 14 630 SSP Sublimation poi 1453 1397 ( 0.2) 1.0 4 62 TS Timestamp 858727 858727 (100.0) 1.0 1 15933 YLD Percent Reactio 291304 290541 ( 33.8) 1.0 4 2580 ----------------------- ----------- ------------------ -------- -------- ------ total non-identifiers 5854331 858727 (100.0) 6.8 6974 320404 ======================= =========== ================== ======== ======== ====== total all datatypes 9529116 858727 (100.0) 11.1 6990 444541
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