introvoyz041/EChem-Explorations huggingface dataset:
SMILES: CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C
Reactivity: 0.9995641231536865
SMILES: O=C(OC1CC2CCC1C2)c1ccc(Cl)cc1
Reactivity: 0.9881892085075379
SMILES: CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O
Reactivity: 0.9956031322479248
SMILES: O=C(O)Cc1ccc(O)cc1
Reactivity: 0.4310234867036343
SMILES: CCc1ccc(OC)cc1
Reactivity: 0.9973286032676697
SMILES: Cc1cccc2ncccc12
Reactivity: 0.9383232593536377
SMILES: c1ccc2c(c1)c1ccccc1c1nccnc21
Reactivity: 3.823321378604305e-07
SMILES: O=C(n1ccnc1)n1ccnc1
Reactivity: 9.468152336467029e-06
SMILES: O=C(O)c1cc(-c2ccc3ccccc3c2)n[nH]1
Reactivity: 7.282672367381338e-08
SMILES: C=C(C)C1CCC(C)C2=C(C1)C(C)CC2
Reactivity: 0.9846581220626831
SMILES: Nc1ccc(F)cc1
Reactivity: 0.0004429682594491169
SMILES: Nc1ccc(F)c(Cl)c1
Reactivity: 0.00017399155258317477
SMILES: Brc1ccc2c(c1)Cc1ccccc1-2
Reactivity: 0.9538599610328674
SMILES: Oc1c(I)cc(Cl)c2cccnc12
Reactivity: 2.4718113490962423e-05
SMILES: COc1cccc(C)c1
Reactivity: 0.994229769706726
SMILES: CCc1ccc(C(=O)Cc2ccccc2)cc1
Reactivity: 0.9999523520469665
SMILES: Nc1nc(-c2ccc3ccccc3c2)cs1
Reactivity: 1.6953498914062947e-06
SMILES: CC(C)OC(=O)N=NC(=O)OC(C)C
Reactivity: 0.00018638174703937692
SMILES: CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1
Reactivity: 0.9800401568412781
SMILES: c1ccc2c(c1)Cc1ccccc1-2
Reactivity: 0.9979584455490113
SMILES: COC(=O)C1CCCCC1
Reactivity: 0.953732967376709
SMILES: Cc1cnc2ccccc2c1
Reactivity: 0.9093159914016724
SMILES: C1=CCCC1
Reactivity: 0.9684579968452454
SMILES: COC(=O)C1(C)CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1
Reactivity: 0.9999633669853211
SMILES: O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
Reactivity: 1.535457068294662e-09
SMILES: Nc1ccccc1Cl
Reactivity: 0.0010504342790227383
SMILES: Nc1ccc2ccc3c(N)ccc4ccc1c2c43
Reactivity: 2.894312810253208e-11
SMILES: COc1ccc(CC#N)cc1
Reactivity: 0.9921836614608764
SMILES: Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
Reactivity: 1.4368699841060817e-09
SMILES: Oc1ccc(O)cc1
Reactivity: 0.0002641807557665743
SMILES: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Reactivity: 2.244014544885431e-05
SMILES: Cc1ccc(Br)cc1
Reactivity: 0.964256489276886
SMILES: O=C(C(=O)c1ccccc1)c1ccccc1
Reactivity: 5.140132243468543e-05
SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
Reactivity: 1.8997841834789142e-05
SMILES: O=C(OCCCCc1ccccc1)c1ccc(Cl)cc1
Reactivity: 0.9904441356658935
SMILES: CCc1cccc(CC)c1
Reactivity: 0.9997874021530151
SMILES: O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
Reactivity: 1.2692029969368911e-08
SMILES: CC(C)CCCOC(=O)c1ccccc1
Reactivity: 0.988821280002594
SMILES: Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O
Reactivity: 1.0601652179192903e-15
SMILES: COc1ccc(C)cc1
Reactivity: 0.9957075595855713
SMILES: CCOc1ccc(CC)cc1
Reactivity: 0.9974683284759521
SMILES: O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
Reactivity: 5.34279294501103e-13
SMILES: Fc1ccc(Cc2nc3ccccc3[nH]2)cc1
Reactivity: 0.9832581162452698
SMILES: O=C(c1ccccc1)c1ccc2ccccc2c1
Reactivity: 7.383406159533479e-06
SMILES: Cc1cc2nc(-c3ccccc3)sc2c(C)c1C
Reactivity: 0.9999988555908204
SMILES: Nc1ccc(Cl)cc1C(=O)c1ccccc1
Reactivity: 5.651597984979162e-06
SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Reactivity: 1.169263773590501e-05
SMILES: O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13
Reactivity: 2.2985364538455775e-19
SMILES: O=C(CO)OCc1ccccc1
Reactivity: 0.8721945762634278
SMILES: CC12CCC3c4ccc(O)cc4CCC3C1CCC2O
Reactivity: 0.9997786045074463
SMILES: O=C1c2ccccc2C(=O)c2cc3ccccc3cc21
Reactivity: 3.020023831706853e-09
SMILES: CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
Reactivity: 2.918391569795009e-07
SMILES: COc1cncc(C2=CCCCC2(C)O)c1
Reactivity: 0.6234588921070099
SMILES: CN(C)C(=O)COC(=O)Cc1ccc(O)cc1
Reactivity: 0.37593585383147
SMILES: O=C(O)C1CCCN1
Reactivity: 0.04862697757780552