introvoyz041/EChem-Explorations huggingface dataset:
SMILES: COc1ccc(C)c(C)c1
Reactivity: 0.9948500156402588
SMILES: CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C
Reactivity: 0.9803175449371337
SMILES: COc1ccc(CC(=O)c2ccc(OC)cc2)cc1
Reactivity: 0.9830428719520569
SMILES: O=C(O)c1cc2c(cc1C(=O)O)C(=O)c1ccccc1C2=O
Reactivity: 8.559871769987792e-07
SMILES: O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O
Reactivity: 2.5597607905172222e-09
SMILES: Cc1ccc(-c2ccccc2)cc1
Reactivity: 0.9736417055130004
SMILES: c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1
Reactivity: 0.009582881515939334
SMILES: Brc1ccc2c(c1)CCCO2
Reactivity: 0.8953633189201355
SMILES: O=C(CBr)OCc1ccccc1
Reactivity: 0.5501948446035385
SMILES: O=C1c2cccc(Cl)c2C(=O)c2c(Cl)cccc21
Reactivity: 0.0002306511615358886
SMILES: CCc1ccc(C2CCCCC2)cc1
Reactivity: 0.9948287606239319
SMILES: CC(C)(C)c1ccc2cc(C(C)(C)C)ccc2c1
Reactivity: 0.13310932274907827
SMILES: Oc1cc2ccccc2c2ccccc12
Reactivity: 0.0091816306590772
SMILES: c1ccc2c(c1)-c1cccc3cccc-2c13
Reactivity: 0.03548806502949446
SMILES: CC(=O)c1ccccn1
Reactivity: 0.5648947715759277
SMILES: Cc1cc2nc(-c3ccccc3)sc2c(C)c1C
Reactivity: 0.9991550326347352
SMILES: Oc1ccccc1-c1ccccc1
Reactivity: 0.03892609598115086
SMILES: C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
Reactivity: 0.9916155815124512
SMILES: Oc1ccc(O)c2ccccc12
Reactivity: 0.0035864140755393235
SMILES: Cc1cc(C)c2nc(C3CCCCC3)n(Cc3ccccc3)c2c1
Reactivity: 0.9999529123306274
SMILES: CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
Reactivity: 0.9592089176177978
SMILES: c1ccc(CCCc2ccncc2)cc1
Reactivity: 0.9948878765106202
SMILES: CC1(O)C=CCCC1
Reactivity: 0.8950694680213929
SMILES: Cc1ccc(C)cc1
Reactivity: 0.9917348027229309
SMILES: Fc1ccccc1-c1ccccc1
Reactivity: 0.22231561541557313
SMILES: Cc1cc(C)cc(C(C)(C)C)c1
Reactivity: 0.9893807411193848
SMILES: Nc1ccc(Cl)nc1
Reactivity: 0.015317495760973543
SMILES: CCN(C(C)C)C(C)C
Reactivity: 0.27237194320186975
SMILES: C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
Reactivity: 0.9452485918998719
SMILES: CC(=O)c1ccncc1
Reactivity: 0.5950106918811798
SMILES: COc1ccnc(-c2cc(OC)ccn2)c1
Reactivity: 0.46438196301460266
SMILES: CNc1cccc2c1C(=O)c1ccccc1C2=O
Reactivity: 0.003047799923115235
SMILES: C=C(C)C1CCC2=CCCC(C)C2(C)C1
Reactivity: 0.8832982182502747
SMILES: N#Cc1c(C#N)c(O)c2ccccc2c1O
Reactivity: 5.763761600015016e-05
SMILES: CC1=CC(C)(O[Si](C)(C)C)CCC1
Reactivity: 0.9422029376029968
SMILES: CC(=O)CCC1C(C)CCCC1(C)C
Reactivity: 0.9589099526405335
SMILES: C1C2CC3CC1CC(C2)C3
Reactivity: 0.9846645951271057
SMILES: C=CCCCCCC
Reactivity: 0.9594626426696777
SMILES: CN(C)c1ccccc1
Reactivity: 0.06421177475713194
SMILES: CCCC(C)COC(=O)C(C)(C)C
Reactivity: 0.8814690232276916
SMILES: c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1
Reactivity: 0.055730428802780806
SMILES: CC(C)C1CCC2C(=O)CCC(C)C2(C)C1
Reactivity: 0.9845988988876343
SMILES: CC(=O)c1ccc(N)cc1
Reactivity: 0.13577083330601453
SMILES: COc1ccnc2c1ccc1c(OC)ccnc12
Reactivity: 0.4444459312129766
SMILES: O=[N+]([O-])c1ccc(Br)nc1
Reactivity: 0.0035713039949769156
SMILES: BrCCCc1ccccc1
Reactivity: 0.944576644897461
SMILES: N#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1ccccc1C2=O
Reactivity: 1.8887156557663301e-07
SMILES: CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
Reactivity: 0.0007266536479335172
SMILES: Clc1nc(Cl)c2ccccc2n1
Reactivity: 0.06284492453560234
SMILES: CC1=C(C)CCCC1
Reactivity: 0.948121976852417
SMILES: CCCCCOC(=O)c1ccc(Cl)cc1
Reactivity: 0.8094810128211976
SMILES: NC1=NC(=O)C(=Cc2ccc(O)cc2)S1
Reactivity: 3.2442050173386862e-06
SMILES: COC(=O)c1c[nH]c2ccc(Br)cc12
Reactivity: 0.011733448781888001
SMILES: CCc1ccc(Br)cc1
Reactivity: 0.9442459464073181
SMILES: O=C(O)c1c[nH]c2c(ccc3ccccc32)c1=O
Reactivity: 0.0002390943334525275