introvoyz041/EChem-Explorations huggingface dataset:
SMILES: Nc1ccc(Cl)cc1C(=O)c1ccccc1
Reactivity: 0.008661997504532337
SMILES: CCc1ccc(-c2ccccc2)c(F)c1
Reactivity: 0.9622783660888672
SMILES: CCCCCC=O
Reactivity: 0.9732897877693176
SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Reactivity: 0.14630486853420735
SMILES: c1ccc(Cc2ccccc2)cc1
Reactivity: 0.9777639389038086
SMILES: COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
Reactivity: 0.9710173726081848
SMILES: O=C(OC1CCC1)c1ccc(C(F)(F)F)cc1
Reactivity: 0.8259683728218079
SMILES: Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
Reactivity: 0.0003429971459809167
SMILES: CCCCc1ccc(-c2ccccc2)cc1
Reactivity: 0.9901725053787231
SMILES: Nc1nc(-c2ccc3ccccc3c2)cs1
Reactivity: 0.02835646183229983
SMILES: Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
Reactivity: 0.00018744563967629802
SMILES: CCN(C(C)C)C(C)C
Reactivity: 0.8123273730278016
SMILES: Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O
Reactivity: 0.00010631225613906281
SMILES: OCc1cccnc1
Reactivity: 0.8932509183883667
SMILES: COC(=O)c1sccc1O
Reactivity: 0.2318625345826149
SMILES: O=[N+]([O-])c1ccc(Cl)nc1
Reactivity: 0.0328454028815031
SMILES: O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]
Reactivity: 0.0003487926340312697
SMILES: Oc1ccc(Br)c2cccnc12
Reactivity: 0.027661890722811222
SMILES: CC(=O)NC(Cc1ccccc1)C(=O)O
Reactivity: 0.23645746260881423
SMILES: [O-][n+]1ccc(Cl)cc1
Reactivity: 0.30950682759284975
SMILES: COc1ccc(C(C)C)cc1
Reactivity: 0.9422439575195313
SMILES: Brc1ccc2[nH]c3ccccc3c2c1
Reactivity: 0.029940216057002544
SMILES: c1ccc(CCCc2ccncc2)cc1
Reactivity: 0.987928593158722
SMILES: CCCCCCCC
Reactivity: 0.9963670492172241
SMILES: Ic1ccc(C(=C(c2ccc(I)cc2)c2ccc(I)cc2)c2ccc(I)cc2)cc1
Reactivity: 0.007215109455864876
SMILES: CCc1ccc(-c2ccccc2)cc1
Reactivity: 0.9690569400787353
SMILES: CCNC(C)=O
Reactivity: 0.795289421081543
SMILES: COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
Reactivity: 0.00044449867855291816
SMILES: Oc1cccc2cc3cccc(O)c3c(O)c12
Reactivity: 0.002223713690182194
SMILES: CCCc1ccc(OC)cc1
Reactivity: 0.988753867149353
SMILES: Cc1ccc(C(=O)Cc2ccccc2)cc1
Reactivity: 0.9881246089935303
SMILES: Clc1nc(NCc2ccccc2)c2ccccc2n1
Reactivity: 0.4070857554674149
SMILES: Cc1ccc(N)cc1
Reactivity: 0.8878021717071534
SMILES: O=C(O)C1(O)c2ccccc2-c2ccccc21
Reactivity: 0.03827948477119207
SMILES: N#Cc1ccc(Br)cc1
Reactivity: 0.12223317623138427
SMILES: Brc1ccc2sc3ccc(Br)cc3c2c1
Reactivity: 0.09047528579831124
SMILES: CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O
Reactivity: 0.9963836550712586
SMILES: Nc1ccc2ccc3c(N)ccc4ccc1c2c43
Reactivity: 0.0009566886816173792
SMILES: O=c1c(=O)c2cccc3ccc4cccc1c4c32
Reactivity: 0.0018847553990781307
SMILES: c1ccc2c(c1)ccc1c3ccccc3ccc21
Reactivity: 0.052020781114697455
SMILES: Nc1ccc(Cl)nc1
Reactivity: 0.0458833497017622
SMILES: O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
Reactivity: 0.002451185148674995
SMILES: Oc1cc2ccccc2c2ccccc12
Reactivity: 0.03500765934586525
SMILES: CC(C)N=C=NC(C)C
Reactivity: 0.537047517299652
SMILES: O=N[O-].[Na+]
Reactivity: 0.2841795295476913
SMILES: COC(=O)C1(C)CCCCC1
Reactivity: 0.952823257446289
SMILES: CC1(O)C=CCCC1
Reactivity: 0.9303491711616516
SMILES: CCc1ccc2c(c1)Cc1ccccc1-2
Reactivity: 0.9968808412551879
SMILES: O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O
Reactivity: 1.290885082561033e-06
SMILES: O=C1c2ccccc2-c2ccccc21
Reactivity: 0.024964222125709055
SMILES: O=C(Cc1cc2ccccc2s1)c1ccccc1
Reactivity: 0.9026611089706421
SMILES: Nc1nc(-c2ccc(Cl)cc2)cs1
Reactivity: 0.04796819798648357
SMILES: c1ccc(Cc2ccccn2)cc1
Reactivity: 0.9679170966148376
SMILES: CCc1ccncc1
Reactivity: 0.9434065222740173
SMILES: CC[Si](CC)(CC)OC(C)(C)C1CCC2(C)C=CCC(C)C2C1
Reactivity: 0.9997765064239502