introvoyz041/EChem-Explorations huggingface dataset:
CAS: 15181-11-0
SMILES: Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1
Mapped SMILES: [CH3:1][c:2]1[cH:3][c:4]([C:5]([CH3:6])([CH3:7])[CH3:8])[cH:9][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15]1
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 14804-32-1
SMILES: CCc1ccccc1OC
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1[O:9][CH3:10]
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 103-29-7
SMILES: c1ccc(CCc2ccccc2)cc1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]([CH2:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14]1
Reactivity: 1
Oxidation site (atom indices): 5,6
CAS: 1515-95-3
SMILES: CCc1ccc(OC)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH3:8])[cH:9][cH:10]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 1706-11-2
SMILES: COc1cc(C)ccc1C
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][c:5]([CH3:6])[cH:7][cH:8][c:9]1[CH3:10]
Reactivity: 1
Oxidation site (atom indices): 10
CAS: 100-84-5
SMILES: COc1cccc(C)c1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([CH3:8])[cH:9]1
Reactivity: 1
Oxidation site (atom indices): 8
CAS: 536-78-7
SMILES: CCc1cccnc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][n:7][cH:8]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 100-71-0
SMILES: CCc1ccccn1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][cH:7][n:8]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 622-39-9
SMILES: CCCc1ccccn1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][n:9]1
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 104-85-8
SMILES: Cc1ccc(C#N)cc1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6]#[N:7])[cH:8][cH:9]1
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 1195-14-8
SMILES: Cc1cc2ccccc2s1
Mapped SMILES: [CH3:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[s:10]1
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 622-98-0
SMILES: CCc1ccc(Cl)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([Cl:7])[cH:8][cH:9]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 622-96-8
SMILES: CCc1ccc(C)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH3:7])[cH:8][cH:9]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 538-68-1
SMILES: CCCCCc1ccccc1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 5
CAS: 1585-07-5
SMILES: CCc1ccc(Br)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([Br:7])[cH:8][cH:9]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 874-63-5
SMILES: COc1cc(C)cc(C)c1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][c:5]([CH3:6])[cH:7][c:8]([CH3:9])[cH:10]1
Reactivity: 1
Oxidation site (atom indices): 6,9
CAS: 1127-76-0
SMILES: CCc1cccc2ccccc12
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]12
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 14411-56-4
SMILES: CCc1cccc(C(C)(C)C)c1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 98-19-1
SMILES: Cc1cc(C)cc(C(C)(C)C)c1
Mapped SMILES: [CH3:1][c:2]1[cH:3][c:4]([CH3:5])[cH:6][c:7]([C:8]([CH3:9])([CH3:10])[CH3:11])[cH:12]1
Reactivity: 1
Oxidation site (atom indices): 1,5
CAS: 83-41-0
SMILES: Cc1cccc([N+](=O)[O-])c1C
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][cH:5][c:6]([N+:7](=[O:8])[O-:9])[c:10]1[CH3:11]
Reactivity: 1
Oxidation site (atom indices): 11
CAS: 2057-49-0
SMILES: c1ccc(CCCc2ccncc2)cc1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]([CH2:5][CH2:6][CH2:7][c:8]2[cH:9][cH:10][n:11][cH:12][cH:13]2)[cH:14][cH:15]1
Reactivity: 1
Oxidation site (atom indices): 5,7
CAS: 10500-57-9
SMILES: c1cnc2c(c1)CCCC2
Mapped SMILES: [cH:1]1[cH:2][n:3][c:4]2[c:5]([cH:6]1)[CH2:7][CH2:8][CH2:9][CH2:10]2
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 18794-77-9
SMILES: CCCCCCc1cccs1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][s:11]1
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 725-49-5
SMILES: Fc1ccc(Cc2nc3ccccc3[nH]2)cc1
Mapped SMILES: [F:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][c:7]2[n:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[nH:15]2)[cH:16][cH:17]1
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 1585-06-4
SMILES: CCOc1ccc(CC)cc1
Mapped SMILES: [CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([CH2:8][CH3:9])[cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 8
CAS: 4861-58-9
SMILES: CCCCCc1cccs1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][s:10]1
Reactivity: 1
Oxidation site (atom indices): 5
CAS: 4265-27-4
SMILES: CCCCc1cc2ccccc2o1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[o:13]1
Reactivity: 1
Oxidation site (atom indices): 4
CAS: 59919-41-4
SMILES: CCc1ccc2cc(CC)ccc2c1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8]([CH2:9][CH3:10])[cH:11][cH:12][c:13]2[cH:14]1
Reactivity: 1
Oxidation site (atom indices): 2,9
CAS: 1551-27-5
SMILES: CCCc1cccs1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][cH:7][s:8]1
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 5673-07-4
SMILES: COc1cccc(OC)c1C
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7]([O:8][CH3:9])[c:10]1[CH3:11]
Reactivity: 1
Oxidation site (atom indices): 11
CAS: 538-39-6
SMILES: Cc1ccc(CCc2ccc(C)cc2)cc1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][CH2:7][c:8]2[cH:9][cH:10][c:11]([CH3:12])[cH:13][cH:14]2)[cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 1,12
CAS: 5444-77-9
SMILES: CC(C)CCCOC(=O)c1ccccc1
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][CH2:6][O:7][C:8](=[O:9])[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 160283-49-8
SMILES: CCOC(=O)C1(C)CCCC2(C)C3CCC4(C)CC3(CCC12)CC4=O
Mapped SMILES: [CH3:1][CH2:2][O:3][C:4](=[O:5])[C:6]1([CH3:7])[CH2:8][CH2:9][CH2:10][C:11]2([CH3:12])[CH:13]3[CH2:14][CH2:15][C:16]4([CH3:17])[CH2:18][C:19]3([CH2:20][CH2:21][CH:22]12)[CH2:23][C:24]4=[O:25]
Reactivity: 1
Oxidation site (atom indices): 9
CAS: 2049-96-9
SMILES: CCCCCOC(=O)c1ccccc1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][O:6][C:7](=[O:8])[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1
Reactivity: 1
Oxidation site (atom indices): 2,3
CAS: 77-53-2
SMILES: CC1CCC2C(C)(C)C3CC12CCC3(C)O
Mapped SMILES: [CH3:1][CH:2]1[CH2:3][CH2:4][CH:5]2[C:6]([CH3:7])([CH3:8])[CH:9]3[CH2:10][C:11]12[CH2:12][CH2:13][C:14]3([CH3:15])[OH:16]
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 2293953-29-2
SMILES: CC(C)C1CCC2C(=O)CCC(C)C2(C)C1
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[CH:4]1[CH2:5][CH2:6][CH:7]2[C:8](=[O:9])[CH2:10][CH2:11][CH:12]([CH3:13])[C:14]2([CH3:15])[CH2:16]1
Reactivity: 1
Oxidation site (atom indices): 2,5
CAS: 16387-18-1
SMILES: CCCC(C)COC(=O)C(C)(C)C
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH:4]([CH3:5])[CH2:6][O:7][C:8](=[O:9])[C:10]([CH3:11])([CH3:12])[CH3:13]
Reactivity: 1
Oxidation site (atom indices): 2,3
CAS: 1256568-13-4
SMILES: O=C(OC1CCCCCC1)c1ccccc1
Mapped SMILES: [O:1]=[C:2]([O:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1)[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 6,7,8,9
CAS: 6553-83-9
SMILES: CCCCCOC(=O)C1CCCCC1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][O:6][C:7](=[O:8])[CH:9]1[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]1
Reactivity: 1
Oxidation site (atom indices): 11,12,13
CAS: 92817-04-4
SMILES: CC12CCC3c4ccc(OS(=O)(=O)C(F)(F)F)cc4CCC3C1CCC2=O
Mapped SMILES: [CH3:1][C:2]12[CH2:3][CH2:4][CH:5]3[c:6]4[cH:7][cH:8][c:9]([O:10][S:11](=[O:12])(=[O:13])[C:14]([F:15])([F:16])[F:17])[cH:18][c:19]4[CH2:20][CH2:21][CH:22]3[CH:23]1[CH2:24][CH2:25][C:26]2=[O:27]
Reactivity: 1
Oxidation site (atom indices): 20
CAS: 906-83-2
SMILES: CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C(C(C)=O)CCC32)C1
Mapped SMILES: [CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][C:8]2([CH3:9])[CH:10]([CH2:11][CH2:12][CH:13]3[CH:14]2[CH2:15][CH2:16][C:17]2([CH3:18])[CH:19]([C:20]([CH3:21])=[O:22])[CH2:23][CH2:24][CH:25]32)[CH2:26]1
Reactivity: 1
Oxidation site (atom indices): 11
CAS: 2623-23-6
SMILES: CC(=O)OC1CC(C)CCC1C(C)C
Mapped SMILES: [CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH:7]([CH3:8])[CH2:9][CH2:10][CH:11]1[CH:12]([CH3:13])[CH3:14]
Reactivity: 1
Oxidation site (atom indices): 12
CAS: 1239-31-2
SMILES: CC(=O)OC1CCC2(C)C(CCC3C4CCC(=O)C4(C)CCC32)C1
Mapped SMILES: [CH3:1][C:2](=[O:3])[O:4][CH:5]1[CH2:6][CH2:7][C:8]2([CH3:9])[CH:10]([CH2:11][CH2:12][CH:13]3[CH:14]4[CH2:15][CH2:16][C:17](=[O:18])[C:19]4([CH3:20])[CH2:21][CH2:22][CH:23]23)[CH2:24]1
Reactivity: 1
Oxidation site (atom indices): 11
CAS: 825-04-7
SMILES: COC(=O)C1(C)CCCCC1
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[C:5]1([CH3:6])[CH2:7][CH2:8][CH2:9][CH2:10][CH2:11]1
Reactivity: 1
Oxidation site (atom indices): 8,9,10
CAS: 6138-85-8
SMILES: CC(=O)CCC1C(C)CCCC1(C)C
Mapped SMILES: [CH3:1][C:2](=[O:3])[CH2:4][CH2:5][CH:6]1[CH:7]([CH3:8])[CH2:9][CH2:10][CH2:11][C:12]1([CH3:13])[CH3:14]
Reactivity: 1
Oxidation site (atom indices): 10
CAS: 1023-17-2
SMILES: COc1ccc(C(=O)Cc2ccccc2)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1
Reactivity: 1
Oxidation site (atom indices): 9
CAS: 781-73-7
SMILES: CC(=O)c1ccc2c(c1)Cc1ccccc1-2
Mapped SMILES: [CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][c:11]1[cH:12][cH:13][cH:14][cH:15][c:16]1-2
Reactivity: 1
Oxidation site (atom indices): 10
CAS: 1133-80-8
SMILES: Brc1ccc2c(c1)Cc1ccccc1-2
Mapped SMILES: [Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][c:14]1-2
Reactivity: 1
Oxidation site (atom indices): 8
CAS: 2523-42-4
SMILES: Ic1ccc2c(c1)Cc1ccccc1-2
Mapped SMILES: [I:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][c:14]1-2
Reactivity: 1
Oxidation site (atom indices): 8
CAS: 2001-28-7
SMILES: Cc1ccc(C(=O)Cc2ccccc2)cc1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[O:7])[CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 8
CAS: 1889-71-0
SMILES: O=C(Cc1ccccc1)c1ccc(Cl)cc1
Mapped SMILES: [O:1]=[C:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 60312-97-2
SMILES: CCc1ccc(C(=O)Cc2ccccc2)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1
Reactivity: 1
Oxidation site (atom indices): 9
CAS: 347-84-2
SMILES: O=C(Cc1ccccc1)c1ccc(F)cc1
Mapped SMILES: [O:1]=[C:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([F:14])[cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 51490-06-3
SMILES: Cc1ccc(CC(=O)c2ccc(C)cc2)cc1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][C:7](=[O:8])[c:9]2[cH:10][cH:11][c:12]([CH3:13])[cH:14][cH:15]2)[cH:16][cH:17]1
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 150714-46-8
SMILES: O=C(Cc1cc2ccccc2s1)c1ccccc1
Mapped SMILES: [O:1]=[C:2]([CH2:3][c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[s:12]1)[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 33470-10-9
SMILES: COc1ccccc1C(=O)Cc1ccccc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][cH:7][c:8]1[C:9](=[O:10])[CH2:11][c:12]1[cH:13][cH:14][cH:15][cH:16][cH:17]1
Reactivity: 1
Oxidation site (atom indices): 11
CAS: 14627-92-0
SMILES: O=C(Cc1ccccc1)c1cccnc1
Mapped SMILES: [O:1]=[C:2]([CH2:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1)[c:10]1[cH:11][cH:12][cH:13][n:14][cH:15]1
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 1248988-85-3
SMILES: Cc1ccc(CC(=O)c2ccccc2)s1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[s:15]1
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 111-65-9
SMILES: CCCCCCCC
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][CH2:7][CH3:8]
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 105-05-5
SMILES: CCc1ccc(CC)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH3:8])[cH:9][cH:10]1
Reactivity: 1
Oxidation site (atom indices): 2,7
CAS: 644-08-6
SMILES: Cc1ccc(-c2ccccc2)cc1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5](-[c:6]2[cH:7][cH:8][cH:9][cH:10][cH:11]2)[cH:12][cH:13]1
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 5707-44-8
SMILES: CCc1ccc(-c2ccccc2)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[cH:13][cH:14]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 104-45-0
SMILES: CCCc1ccc(OC)cc1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][c:4]1[cH:5][cH:6][c:7]([O:8][CH3:9])[cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 1209228-43-2
SMILES: CCCCOc1ccc(CC)cc1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][O:5][c:6]1[cH:7][cH:8][c:9]([CH2:10][CH3:11])[cH:12][cH:13]1
Reactivity: 1
Oxidation site (atom indices): 10
CAS: 13049-40-6
SMILES: CCc1ccc(-c2ccc(CC)cc2)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([CH2:11][CH3:12])[cH:13][cH:14]2)[cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 2,11
CAS: 58743-79-6
SMILES: CCc1ccc(-c2ccc(Br)cc2)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]([Br:11])[cH:12][cH:13]2)[cH:14][cH:15]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 37909-95-8
SMILES: CCCCc1ccc(-c2ccccc2)cc1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8](-[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 4
CAS: 4132-48-3
SMILES: COc1ccc(C(C)C)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH:7]([CH3:8])[CH3:9])[cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 854260-34-7
SMILES: CCc1ccc(OCc2ccccc2)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([O:7][CH2:8][c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 7364-20-7
SMILES: CCc1ccc(C(=O)OC)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[O:9][CH3:10])[cH:11][cH:12]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 3245-23-6
SMILES: CCc1ccc(OC(C)=O)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([O:7][C:8]([CH3:9])=[O:10])[cH:11][cH:12]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 6836-19-7
SMILES: COc1ccc2c(c1)C(=O)CCC2
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[C:9](=[O:10])[CH2:11][CH2:12][CH2:13]2
Reactivity: 1
Oxidation site (atom indices): 13
CAS: 2107-69-9
SMILES: COc1cc2c(cc1OC)C(=O)CC2
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][c:5]2[c:6]([cH:7][c:8]1[O:9][CH3:10])[C:11](=[O:12])[CH2:13][CH2:14]2
Reactivity: 1
Oxidation site (atom indices): 14
CAS: 41492-05-1
SMILES: CCCCc1ccc(Br)cc1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([Br:9])[cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 4
CAS: 2049-94-7
SMILES: CC(C)CCc1ccccc1
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 5
CAS: 1823-14-9
SMILES: C#CCCCc1ccccc1
Mapped SMILES: [CH:1]#[C:2][CH2:3][CH2:4][CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 5
CAS: 586-61-8
SMILES: CC(C)c1ccc(Br)cc1
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 637-59-2
SMILES: BrCCCc1ccccc1
Mapped SMILES: [Br:1][CH2:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1
Reactivity: 1
Oxidation site (atom indices): 4
CAS: 3875-78-3
SMILES: Brc1ccc2c(c1)CCCO2
Mapped SMILES: [Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[CH2:8][CH2:9][CH2:10][O:11]2
Reactivity: 1
Oxidation site (atom indices): 8
CAS: 13171-00-1
SMILES: CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C
Mapped SMILES: [CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]([C:7]([CH3:8])([CH3:9])[CH3:10])[cH:11][c:12]2[c:13]1[CH2:14][CH2:15][C:16]2([CH3:17])[CH3:18]
Reactivity: 1
Oxidation site (atom indices): 14
CAS: 59793-29-2
SMILES: COC(=O)Cc1ccc(-c2ccccc2)cc1
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9](-[c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1
Reactivity: 1
Oxidation site (atom indices): 5
CAS: 61566-34-5
SMILES: COC(=O)C(C)c1ccc(CC(C)C)cc1
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[CH:5]([CH3:6])[c:7]1[cH:8][cH:9][c:10]([CH2:11][CH:12]([CH3:13])[CH3:14])[cH:15][cH:16]1
Reactivity: 1
Oxidation site (atom indices): 11
CAS: 211737-28-9
SMILES: CCCCCCc1ccc(Br)s1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([Br:11])[s:12]1
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 937-30-4
SMILES: CCc1ccc(C(C)=O)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([C:7]([CH3:8])=[O:9])[cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 50604-00-7
SMILES: CCc1cccc(C(=O)OC)c1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][cH:6][c:7]([C:8](=[O:9])[O:10][CH3:11])[cH:12]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 55258-76-9
SMILES: CCc1ccc(-c2ccccc2)c(F)c1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[c:13]([F:14])[cH:15]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 2316835-42-2
SMILES: CCc1ccc2nc(-c3ccccc3)sc2c1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]2[n:7][c:8](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[s:15][c:16]2[cH:17]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 2316835-18-2
SMILES: CCc1ccc2nc(-c3ccccc3)oc2c1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]2[n:7][c:8](-[c:9]3[cH:10][cH:11][cH:12][cH:13][cH:14]3)[o:15][c:16]2[cH:17]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 2279119-83-2
SMILES: CCc1ccc2c(c1)oc1ccccc12
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[o:9][c:10]1[cH:11][cH:12][cH:13][cH:14][c:15]21
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 120-44-5
SMILES: COc1ccc(CC(=O)c2ccc(OC)cc2)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C:8](=[O:9])[c:10]2[cH:11][cH:12][c:13]([O:14][CH3:15])[cH:16][cH:17]2)[cH:18][cH:19]1
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 104-47-2
SMILES: COc1ccc(CC#N)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][C:8]#[N:9])[cH:10][cH:11]1
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 50561-69-8
SMILES: COC(=O)CCc1ccc(Cl)cc1
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[CH2:5][CH2:6][c:7]1[cH:8][cH:9][c:10]([Cl:11])[cH:12][cH:13]1
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 3742-75-4
SMILES: O=S(=O)(OCCCc1ccccc1)c1ccccc1
Mapped SMILES: [O:1]=[S:2](=[O:3])([O:4][CH2:5][CH2:6][CH2:7][c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1)[c:14]1[cH:15][cH:16][cH:17][cH:18][cH:19]1
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 20574-98-5
SMILES: C=CCCc1ccc(OC)cc1
Mapped SMILES: [CH2:1]=[CH:2][CH2:3][CH2:4][c:5]1[cH:6][cH:7][c:8]([O:9][CH3:10])[cH:11][cH:12]1
Reactivity: 1
Oxidation site (atom indices): 4
CAS: 5406-18-8
SMILES: COc1ccc(CCCO)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][CH2:9][OH:10])[cH:11][cH:12]1
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 2157488-46-3
SMILES: COC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[C:5]([CH3:6])([CH3:7])[O:8][c:9]1[cH:10][cH:11][c:12]([CH2:13][CH2:14][NH:15][C:16](=[O:17])[c:18]2[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[cH:25][cH:26]1
Reactivity: 1
Oxidation site (atom indices): 13
CAS: 4501-39-7
SMILES: CCc1ccc(C2CCCCC2)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH:7]2[CH2:8][CH2:9][CH2:10][CH2:11][CH2:12]2)[cH:13][cH:14]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 1467-05-6
SMILES: CCc1ccc(CCl)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][Cl:8])[cH:9][cH:10]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 1207-20-1
SMILES: CCc1ccc2c(c1)Cc1ccccc1-2
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]2[c:7]([cH:8]1)[CH2:9][c:10]1[cH:11][cH:12][cH:13][cH:14][c:15]1-2
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 1030825-20-7
SMILES: Cc1ccc(Br)cc1Cc1ccc(-c2ccc(F)cc2)s1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([Br:6])[cH:7][c:8]1[CH2:9][c:10]1[cH:11][cH:12][c:13](-[c:14]2[cH:15][cH:16][c:17]([F:18])[cH:19][cH:20]2)[s:21]1
Reactivity: 1
Oxidation site (atom indices): 9
CAS: 785-78-4
SMILES: CC(=O)c1ccc(CCc2ccccc2)cc1
Mapped SMILES: [CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1
Reactivity: 1
Oxidation site (atom indices): 9
CAS: 2110-18-1
SMILES: c1ccc(CCCc2ccccn2)cc1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]([CH2:5][CH2:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][n:13]2)[cH:14][cH:15]1
Reactivity: 1
Oxidation site (atom indices): 5
CAS: 2227355-48-6
SMILES: CC(C)(C)c1ccc(CCc2ccccc2)cc1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([CH2:9][CH2:10][c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1
Reactivity: 1
Oxidation site (atom indices): 9
CAS: 2443386-55-6
SMILES: Cc1cc(C)c2nc(C3CCCCC3)n(Cc3ccccc3)c2c1
Mapped SMILES: [CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]2[n:7][c:8]([CH:9]3[CH2:10][CH2:11][CH2:12][CH2:13][CH2:14]3)[n:15]([CH2:16][c:17]3[cH:18][cH:19][cH:20][cH:21][cH:22]3)[c:23]2[cH:24]1
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 2443387-73-1
SMILES: Cc1cc2nc(-c3ccccc3)sc2c(C)c1C
Mapped SMILES: [CH3:1][c:2]1[cH:3][c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[s:13][c:14]2[c:15]([CH3:16])[c:17]1[CH3:18]
Reactivity: 1
Oxidation site (atom indices): 18
CAS: 2443387-04-8
SMILES: Cc1cc2nc(-c3ccccc3)oc2cc1C
Mapped SMILES: [CH3:1][c:2]1[cH:3][c:4]2[n:5][c:6](-[c:7]3[cH:8][cH:9][cH:10][cH:11][cH:12]3)[o:13][c:14]2[cH:15][c:16]1[CH3:17]
Reactivity: 1
Oxidation site (atom indices): 17
CAS: 2443387-81-1
SMILES: Cc1cc(C)c2c(c1)C(C)(CC(F)(F)F)C(=O)N2C
Mapped SMILES: [CH3:1][c:2]1[cH:3][c:4]([CH3:5])[c:6]2[c:7]([cH:8]1)[C:9]([CH3:10])([CH2:11][C:12]([F:13])([F:14])[F:15])[C:16](=[O:17])[N:18]2[CH3:19]
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 2443387-82-2
SMILES: COC(=O)C1(C(=O)OC)CC(=O)N(C)c2c(C)cc(C)cc21
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[C:5]1([C:6](=[O:7])[O:8][CH3:9])[CH2:10][C:11](=[O:12])[N:13]([CH3:14])[c:15]2[c:16]([CH3:17])[cH:18][c:19]([CH3:20])[cH:21][c:22]21
Reactivity: 1
Oxidation site (atom indices): 20
CAS: 1235-74-1
SMILES: COC(=O)C1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[C:5]1([CH3:6])[CH2:7][CH2:8][CH2:9][C:10]2([CH3:11])[c:12]3[cH:13][cH:14][c:15]([CH:16]([CH3:17])[CH3:18])[cH:19][c:20]3[CH2:21][CH2:22][CH:23]12
Reactivity: 1
Oxidation site (atom indices): 21
CAS: 55689-64-0
SMILES: COC(=O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][c:9]2[c:10]([cH:11]1)[C:12](=[O:13])[c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]1[CH2:20][O:21]2
Reactivity: 1
Oxidation site (atom indices): 5
CAS: 1077-16-3
SMILES: CCCCCCc1ccccc1
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 3025345-61-0
SMILES: COc1ccc(CCCOC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][CH2:9][O:10][C:11](=[O:12])[CH:13]([NH:14][C:15](=[O:16])[O:17][C:18]([CH3:19])([CH3:20])[CH3:21])[CH:22]([CH3:23])[CH3:24])[cH:25][cH:26]1
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 2459764-19-1
SMILES: CCc1ccc(CCNC(=O)C2CC(F)(F)C2)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][NH:9][C:10](=[O:11])[CH:12]2[CH2:13][C:14]([F:15])([F:16])[CH2:17]2)[cH:18][cH:19]1
Reactivity: 1
Oxidation site (atom indices): 2,7
CAS: 90139-21-2
SMILES: CCc1ccc(COC(=O)c2ccccc2)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][O:8][C:9](=[O:10])[c:11]2[cH:12][cH:13][cH:14][cH:15][cH:16]2)[cH:17][cH:18]1
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 783321-27-7
SMILES: COc1ccc(CCC(=O)OCCCc2ccccc2)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([CH2:7][CH2:8][C:9](=[O:10])[O:11][CH2:12][CH2:13][CH2:14][c:15]2[cH:16][cH:17][cH:18][cH:19][cH:20]2)[cH:21][cH:22]1
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 38842-20-5
SMILES: CC(C)c1ccc(CCc2ccccc2)cc1
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]([CH2:8][CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][cH:15]2)[cH:16][cH:17]1
Reactivity: 1
Oxidation site (atom indices): 8