introvoyz041/EChem-Explorations huggingface dataset:
CAS: 17418-58-5
SMILES: Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [NH2:1][c:2]1[c:3]([O:4][c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[cH:11][c:12]([OH:13])[c:14]2[c:15]1[C:16](=[O:17])[c:18]1[cH:19][cH:20][cH:21][cH:22][c:23]1[C:24]2=[O:25]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2872-48-2
SMILES: COc1cc(N)c2c(c1N)C(=O)c1ccccc1C2=O
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][c:5]([NH2:6])[c:7]2[c:8]([c:9]1[NH2:10])[C:11](=[O:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][c:18]1[C:19]2=[O:20]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 612-78-2
SMILES: c1ccc2cc(-c3ccc4ccccc4c3)ccc2c1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[cH:5][c:6](-[c:7]3[cH:8][cH:9][c:10]4[cH:11][cH:12][cH:13][cH:14][c:15]4[cH:16]3)[cH:17][cH:18][c:19]2[cH:20]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 16294-75-0
SMILES: O=c1c2ccccc2c2ccc3sc4ccccc4c4ccc1c2c34
Mapped SMILES: [O:1]=[c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[c:9]2[cH:10][cH:11][c:12]3[s:13][c:14]4[cH:15][cH:16][cH:17][cH:18][c:19]4[c:20]4[cH:21][cH:22][c:23]1[c:24]2[c:25]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-41-4
SMILES: N#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1ccccc1C2=O
Mapped SMILES: [N:1]#[C:2][c:3]1[c:4]([NH2:5])[c:6]2[c:7]([c:8]([NH2:9])[c:10]1[C:11]#[N:12])[C:13](=[O:14])[c:15]1[cH:16][cH:17][cH:18][cH:19][c:20]1[C:21]2=[O:22]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 14289-45-3
SMILES: O=C(O)C(=O)c1ccc2ccccc2c1
Mapped SMILES: [O:1]=[C:2]([OH:3])[C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[cH:15]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 480-22-8
SMILES: Oc1cccc2cc3cccc(O)c3c(O)c12
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[cH:7][c:8]3[cH:9][cH:10][cH:11][c:12]([OH:13])[c:14]3[c:15]([OH:16])[c:17]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 870259-02-2
SMILES: C#Cc1cc(C#C)c2ccc3c(C#C)cc(C#C)c4ccc1c2c43
Mapped SMILES: [CH:1]#[C:2][c:3]1[cH:4][c:5]([C:6]#[CH:7])[c:8]2[cH:9][cH:10][c:11]3[c:12]([C:13]#[CH:14])[cH:15][c:16]([C:17]#[CH:18])[c:19]4[cH:20][cH:21][c:22]1[c:23]2[c:24]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 51726-83-1
SMILES: O=C(O)c1c[nH]c2c(ccc3ccccc32)c1=O
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][nH:6][c:7]2[c:8]([cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]23)[c:17]1=[O:18]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2475-45-8
SMILES: Nc1ccc(N)c2c1C(=O)c1c(N)ccc(N)c1C2=O
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[c:7]2[c:8]1[C:9](=[O:10])[c:11]1[c:12]([NH2:13])[cH:14][cH:15][c:16]([NH2:17])[c:18]1[C:19]2=[O:20]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3920-79-4
SMILES: c1ccc(Nc2cc3ccccc3c3ccccc23)cc1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]([NH:5][c:6]2[cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]23)[cH:20][cH:21]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 771-97-1
SMILES: Nc1cc2ccccc2cc1N
Mapped SMILES: [NH2:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[cH:10][c:11]1[NH2:12]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 191-24-2
SMILES: c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56
Mapped SMILES: [cH:1]1[cH:2][c:3]2[cH:4][cH:5][c:6]3[cH:7][cH:8][c:9]4[cH:10][cH:11][c:12]5[cH:13][cH:14][cH:15][c:16]6[c:17]([cH:18]1)[c:19]2[c:20]3[c:21]4[c:22]56
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 116-63-2
SMILES: Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
Mapped SMILES: [NH2:1][c:2]1[c:3]([OH:4])[cH:5][c:6]([S:7](=[O:8])(=[O:9])[OH:10])[c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 92-44-4
SMILES: Oc1cc2ccccc2cc1O
Mapped SMILES: [OH:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[cH:10][c:11]1[OH:12]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 5417-63-0
SMILES: Nc1cc2ccccc2cc1O
Mapped SMILES: [NH2:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[cH:10][c:11]1[OH:12]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 82-45-1
SMILES: Nc1cccc2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7]1[C:8](=[O:9])[c:10]1[cH:11][cH:12][cH:13][cH:14][c:15]1[C:16]2=[O:17]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 572-83-8
SMILES: O=C1c2ccccc2C(=O)c2cc(Br)ccc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[cH:12][c:13]([Br:14])[cH:15][cH:16][c:17]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 84-60-6
SMILES: O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][c:6]([OH:7])[cH:8][c:9]2[C:10](=[O:11])[c:12]2[cH:13][cH:14][c:15]([OH:16])[cH:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 129-44-2
SMILES: Nc1cccc2c1C(=O)c1cccc(N)c1C2=O
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[c:7]1[C:8](=[O:9])[c:10]1[cH:11][cH:12][cH:13][c:14]([NH2:15])[c:16]1[C:17]2=[O:18]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 117-78-2
SMILES: O=C(O)c1ccc2c(c1)C(=O)c1ccccc1C2=O
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[C:10](=[O:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][c:17]1[C:18]2=[O:19]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 4877-80-9
SMILES: Oc1cc2c3cc(O)c(O)cc3c3cc(O)c(O)cc3c2cc1O
Mapped SMILES: [OH:1][c:2]1[cH:3][c:4]2[c:5]3[cH:6][c:7]([OH:8])[c:9]([OH:10])[cH:11][c:12]3[c:13]3[cH:14][c:15]([OH:16])[c:17]([OH:18])[cH:19][c:20]3[c:21]2[cH:22][c:23]1[OH:24]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3737-95-9
SMILES: O=C(O)c1cc2ccccc2c(N=Nc2c(O)cc(S(=O)(=O)O)c3ccccc23)c1O
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[c:12]([N:13]=[N:14][c:15]2[c:16]([OH:17])[cH:18][c:19]([S:20](=[O:21])(=[O:22])[OH:23])[c:24]3[cH:25][cH:26][cH:27][cH:28][c:29]23)[c:30]1[OH:31]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 31519-22-9
SMILES: O=C(O)c1cc(O)c2ccccc2c1O
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]([OH:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[c:14]1[OH:15]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 82-43-9
SMILES: O=C1c2cccc(Cl)c2C(=O)c2c(Cl)cccc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][c:7]([Cl:8])[c:9]2[C:10](=[O:11])[c:12]2[c:13]([Cl:14])[cH:15][cH:16][cH:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 131-14-6
SMILES: Nc1ccc2c(c1)C(=O)c1ccc(N)cc1C2=O
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7]1)[C:8](=[O:9])[c:10]1[cH:11][cH:12][c:13]([NH2:14])[cH:15][c:16]1[C:17]2=[O:18]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 53348-05-3
SMILES: O=C1C(=O)c2ccc(Br)cc2-c2cc(Br)ccc21
Mapped SMILES: [O:1]=[C:2]1[C:3](=[O:4])[c:5]2[cH:6][cH:7][c:8]([Br:9])[cH:10][c:11]2-[c:12]2[cH:13][c:14]([Br:15])[cH:16][cH:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 84405-44-7
SMILES: O=C1C(=O)c2cc(Br)ccc2-c2ccc(Br)cc21
Mapped SMILES: [O:1]=[C:2]1[C:3](=[O:4])[c:5]2[cH:6][c:7]([Br:8])[cH:9][cH:10][c:11]2-[c:12]2[cH:13][cH:14][c:15]([Br:16])[cH:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2475-44-7
SMILES: CNc1ccc(NC)c2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [CH3:1][NH:2][c:3]1[cH:4][cH:5][c:6]([NH:7][CH3:8])[c:9]2[c:10]1[C:11](=[O:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][c:18]1[C:19]2=[O:20]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 571-60-8
SMILES: Oc1ccc(O)c2ccccc12
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 84-47-9
SMILES: CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]2[c:9]([cH:10]1)[C:11](=[O:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][c:18]1[C:19]2=[O:20]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 117-12-4
SMILES: O=C1c2cccc(O)c2C(=O)c2cccc(O)c21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][c:7]([OH:8])[c:9]2[C:10](=[O:11])[c:12]2[cH:13][cH:14][cH:15][c:16]([OH:17])[c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 82-46-2
SMILES: O=C1c2cccc(Cl)c2C(=O)c2cccc(Cl)c21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][c:7]([Cl:8])[c:9]2[C:10](=[O:11])[c:12]2[cH:13][cH:14][cH:15][c:16]([Cl:17])[c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 82-34-8
SMILES: O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-]
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[c:12]1[cH:13][cH:14][cH:15][c:16]2[N+:17](=[O:18])[O-:19]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 14918-69-5
SMILES: O=C1C=CC(=O)c2c(O)c(Cl)c(Cl)c(O)c21
Mapped SMILES: [O:1]=[C:2]1[CH:3]=[CH:4][C:5](=[O:6])[c:7]2[c:8]([OH:9])[c:10]([Cl:11])[c:12]([Cl:13])[c:14]([OH:15])[c:16]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 116-85-8
SMILES: Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[c:7]2[c:8]1[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][cH:15][c:16]1[C:17]2=[O:18]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 6485-97-8
SMILES: O=C1c2ccccc2C(=O)c2cc(-c3ccccc3)ccc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[cH:12][c:13](-[c:14]3[cH:15][cH:16][cH:17][cH:18][cH:19]3)[cH:20][cH:21][c:22]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-96-9
SMILES: O=C1c2ccccc2-c2ccc(Br)c3cccc1c23
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2-[c:9]2[cH:10][cH:11][c:12]([Br:13])[c:14]3[cH:15][cH:16][cH:17][c:18]1[c:19]23
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-33-4
SMILES: O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O
Mapped SMILES: [O:1]=[C:2]1[NH:3][C:4](=[O:5])[c:6]2[cH:7][cH:8][c:9]3[c:10]4[cH:11][cH:12][c:13]5[c:14]6[c:15]([cH:16][cH:17][c:18]([c:19]7[cH:20][cH:21][c:22]1[c:23]2[c:24]37)[c:25]46)[C:26](=[O:27])[NH:28][C:29]5=[O:30]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 6217-22-7
SMILES: O=c1c(=O)c2cccc3ccc4cccc1c4c32
Mapped SMILES: [O:1]=[c:2]1[c:3](=[O:4])[c:5]2[cH:6][cH:7][cH:8][c:9]3[cH:10][cH:11][c:12]4[cH:13][cH:14][cH:15][c:16]1[c:17]4[c:18]23
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 82-38-2
SMILES: CNc1cccc2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [CH3:1][NH:2][c:3]1[cH:4][cH:5][cH:6][c:7]2[c:8]1[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][cH:15][c:16]1[C:17]2=[O:18]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 28736-42-7
SMILES: O=C1c2ccccc2C(=O)c2c(F)ccc(F)c21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[c:12]([F:13])[cH:14][cH:15][c:16]([F:17])[c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3147-58-8
SMILES: O=C(O)c1c(O)cc2ccccc2c1O
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[c:5]([OH:6])[cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[c:14]1[OH:15]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 128-80-3
SMILES: Cc1ccc(Nc2ccc(Nc3ccc(C)cc3)c3c2C(=O)c2ccccc2C3=O)cc1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([NH:6][c:7]2[cH:8][cH:9][c:10]([NH:11][c:12]3[cH:13][cH:14][c:15]([CH3:16])[cH:17][cH:18]3)[c:19]3[c:20]2[C:21](=[O:22])[c:23]2[cH:24][cH:25][cH:26][cH:27][c:28]2[C:29]3=[O:30])[cH:31][cH:32]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2834-92-6
SMILES: Nc1c(O)ccc2ccccc12
Mapped SMILES: [NH2:1][c:2]1[c:3]([OH:4])[cH:5][cH:6][c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 434-85-5
SMILES: O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3ccccc32)c2ccccc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[C:10]2[c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[C:17](=[O:18])[c:19]3[cH:20][cH:21][cH:22][cH:23][c:24]32)[c:25]2[cH:26][cH:27][cH:28][cH:29][c:30]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 602-25-5
SMILES: O=C1c2ccccc2C(=O)c2c(Cl)ccc(Cl)c21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[c:12]([Cl:13])[cH:14][cH:15][c:16]([Cl:17])[c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 605-32-3
SMILES: O=C1c2ccccc2C(=O)c2cc(O)ccc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[cH:12][c:13]([OH:14])[cH:15][cH:16][c:17]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 947-73-9
SMILES: Nc1cc2ccccc2c2ccccc12
Mapped SMILES: [NH2:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 475-38-7
SMILES: O=C1C=CC(=O)c2c(O)ccc(O)c21
Mapped SMILES: [O:1]=[C:2]1[CH:3]=[CH:4][C:5](=[O:6])[c:7]2[c:8]([OH:9])[cH:10][cH:11][c:12]([OH:13])[c:14]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 23912-79-0
SMILES: O=c1c2ccccc2c(=O)c2cc3c(=O)c4ccccc4c(=O)c3cc12
Mapped SMILES: [O:1]=[c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[c:9](=[O:10])[c:11]2[cH:12][c:13]3[c:14](=[O:15])[c:16]4[cH:17][cH:18][cH:19][cH:20][c:21]4[c:22](=[O:23])[c:24]3[cH:25][c:26]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 188-94-3
SMILES: c1ccc2c(c1)=c1ccc3c4ccc5c6c(ccc(c7ccc=2c1c37)c64)=c1ccccc1=5
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)=[c:7]1[cH:8][cH:9][c:10]3[c:11]4[cH:12][cH:13][c:14]5[c:15]6[c:16]([cH:17][cH:18][c:19]([c:20]7[cH:21][cH:22][c:23]=2[c:24]1[c:25]37)[c:26]46)=[c:27]1[cH:28][cH:29][cH:30][cH:31][c:32]1=5
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 118129-60-5
SMILES: O=C1OC(=O)c2cc(Br)c3c4ccc5c6c(cc(Br)c(c7ccc1c2c73)c64)C(=O)OC5=O
Mapped SMILES: [O:1]=[C:2]1[O:3][C:4](=[O:5])[c:6]2[cH:7][c:8]([Br:9])[c:10]3[c:11]4[cH:12][cH:13][c:14]5[c:15]6[c:16]([cH:17][c:18]([Br:19])[c:20]([c:21]7[cH:22][cH:23][c:24]1[c:25]2[c:26]37)[c:27]46)[C:28](=[O:29])[O:30][C:31]5=[O:32]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-55-0
SMILES: O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[c:4]([OH:5])[cH:6][cH:7][c:8]([N+:9](=[O:10])[O-:11])[c:12]2[C:13](=[O:14])[c:15]2[c:16]([N+:17](=[O:18])[O-:19])[cH:20][cH:21][c:22]([OH:23])[c:24]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-58-3
SMILES: O=C1c2c(Cl)ccc(Cl)c2C(=O)c2c(Cl)ccc(Cl)c21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[c:4]([Cl:5])[cH:6][cH:7][c:8]([Cl:9])[c:10]2[C:11](=[O:12])[c:13]2[c:14]([Cl:15])[cH:16][cH:17][c:18]([Cl:19])[c:20]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 217-68-5
SMILES: c1ccc2c(c1)c1ccccc1c1nccnc21
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[c:7]1[cH:8][cH:9][cH:10][cH:11][c:12]1[c:13]1[n:14][cH:15][cH:16][n:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 39215-21-9
SMILES: Oc1cc2ccccc2c(-c2c(O)c(O)cc3ccccc23)c1O
Mapped SMILES: [OH:1][c:2]1[cH:3][c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2[c:10](-[c:11]2[c:12]([OH:13])[c:14]([OH:15])[cH:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]23)[c:23]1[OH:24]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 632-83-7
SMILES: O=C1c2ccccc2C(=O)c2c(Br)cccc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[c:12]([Br:13])[cH:14][cH:15][cH:16][c:17]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 215-58-7
SMILES: c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[cH:5][c:6]3[c:7]4[cH:8][cH:9][cH:10][cH:11][c:12]4[c:13]4[cH:14][cH:15][cH:16][cH:17][c:18]4[c:19]3[cH:20][c:21]2[cH:22]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 35438-63-2
SMILES: O=Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
Mapped SMILES: [O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]2[c:7]3[cH:8][cH:9][cH:10][c:11]4[cH:12][cH:13][cH:14][c:15]([c:16]5[cH:17][cH:18][cH:19][c:20]1[c:21]25)[c:22]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 128-67-6
SMILES: O=C1c2ccccc2C(=O)c2c1ccc(C(=O)O)c2[N+](=O)[O-]
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[c:12]1[cH:13][cH:14][c:15]([C:16](=[O:17])[OH:18])[c:19]2[N+:20](=[O:21])[O-:22]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 82-22-4
SMILES: O=C1c2ccccc2C(=O)c2c(Nc3cccc4c3C(=O)c3ccccc3C4=O)cccc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[c:11]2[c:12]([NH:13][c:14]3[cH:15][cH:16][cH:17][c:18]4[c:19]3[C:20](=[O:21])[c:22]3[cH:23][cH:24][cH:25][cH:26][c:27]3[C:28]4=[O:29])[cH:30][cH:31][cH:32][c:33]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 128-64-3
SMILES: O=C1c2ccccc2-c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)-c1ccccc1C5=O
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2-[c:9]2[cH:10][cH:11][c:12]3[c:13]4[cH:14][cH:15][c:16]5[c:17]6[c:18]([cH:19][cH:20][c:21]([c:22]7[cH:23][cH:24][c:25]1[c:26]2[c:27]37)[c:28]46)-[c:29]1[cH:30][cH:31][cH:32][cH:33][c:34]1[C:35]5=[O:36]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 5521-31-3
SMILES: CN1C(=O)c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)C1=O)c64)C(=O)N(C)C5=O
Mapped SMILES: [CH3:1][N:2]1[C:3](=[O:4])[c:5]2[cH:6][cH:7][c:8]3[c:9]4[cH:10][cH:11][c:12]5[c:13]6[c:14]([cH:15][cH:16][c:17]([c:18]7[cH:19][cH:20][c:21]([c:22]2[c:23]37)[C:24]1=[O:25])[c:26]46)[C:27](=[O:28])[N:29]([CH3:30])[C:31]5=[O:32]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 27485-15-0
SMILES: O=C(O)c1cc2c(cc1C(=O)O)C(=O)c1ccccc1C2=O
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][c:9]1[C:10](=[O:11])[OH:12])[C:13](=[O:14])[c:15]1[cH:16][cH:17][cH:18][cH:19][c:20]1[C:21]2=[O:22]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 39674-97-0
SMILES: CC1(C)C(=O)NC2=C1C(=O)C(=O)c1ccccc12
Mapped SMILES: [CH3:1][C:2]1([CH3:3])[C:4](=[O:5])[NH:6][C:7]2=[C:8]1[C:9](=[O:10])[C:11](=[O:12])[c:13]1[cH:14][cH:15][cH:16][cH:17][c:18]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 56752-35-3
SMILES: Brc1ccc2c3cccc4c(Br)ccc(c5cccc1c52)c43
Mapped SMILES: [Br:1][c:2]1[cH:3][cH:4][c:5]2[c:6]3[cH:7][cH:8][cH:9][c:10]4[c:11]([Br:12])[cH:13][cH:14][c:15]([c:16]5[cH:17][cH:18][cH:19][c:20]1[c:21]25)[c:22]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 7323-62-8
SMILES: CC(=O)Nc1ccc(O)c2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [CH3:1][C:2](=[O:3])[NH:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[c:10]2[c:11]1[C:12](=[O:13])[c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]1[C:20]2=[O:21]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-49-2
SMILES: Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [NH2:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([Br:7])[c:8]2[c:9]1[C:10](=[O:11])[c:12]1[cH:13][cH:14][cH:15][cH:16][c:17]1[C:18]2=[O:19]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 6364-19-8
SMILES: O=C(O)c1ccc2c3cccc4c(C(=O)O)ccc(c5cccc1c52)c43
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]3[cH:9][cH:10][cH:11][c:12]4[c:13]([C:14](=[O:15])[OH:16])[cH:17][cH:18][c:19]([c:20]5[cH:21][cH:22][cH:23][c:24]1[c:25]25)[c:26]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 129-39-5
SMILES: O=C1c2cccc([N+](=O)[O-])c2C(=O)c2c1cccc2[N+](=O)[O-]
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][c:7]([N+:8](=[O:9])[O-:10])[c:11]2[C:12](=[O:13])[c:14]2[c:15]1[cH:16][cH:17][cH:18][c:19]2[N+:20](=[O:21])[O-:22]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-77-6
SMILES: O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12
Mapped SMILES: [O:1]=[c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[c:9](=[O:10])[c:11]2[c:12]1[cH:13][cH:14][c:15]1[nH:16][c:17]3[c:18]([cH:19][cH:20][c:21]4[c:22](=[O:23])[c:24]5[cH:25][cH:26][cH:27][cH:28][c:29]5[c:30](=[O:31])[c:32]34)[nH:33][c:34]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 7427-09-0
SMILES: CC1=C(N)C(=O)c2ccccc2C1=O
Mapped SMILES: [CH3:1][C:2]1=[C:3]([NH2:4])[C:5](=[O:6])[c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]2[C:13]1=[O:14]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1018-79-7
SMILES: N#Cc1c(C#N)c(O)c2ccccc2c1O
Mapped SMILES: [N:1]#[C:2][c:3]1[c:4]([C:5]#[N:6])[c:7]([OH:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]2[c:15]1[OH:16]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1612793-07-3
SMILES: C=Cc1ccc2c(=C(C#N)C#N)c3ccccc3c(=C(C#N)C#N)c2c1
Mapped SMILES: [CH2:1]=[CH:2][c:3]1[cH:4][cH:5][c:6]2[c:7](=[C:8]([C:9]#[N:10])[C:11]#[N:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[c:19](=[C:20]([C:21]#[N:22])[C:23]#[N:24])[c:25]2[cH:26]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 130-20-1
SMILES: O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13
Mapped SMILES: [O:1]=[c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[c:9](=[O:10])[c:11]2[c:12]1[cH:13][c:14]([Cl:15])[c:16]1[nH:17][c:18]3[c:19]([nH:20][c:21]21)[c:22]([Cl:23])[cH:24][c:25]1[c:26](=[O:27])[c:28]2[cH:29][cH:30][cH:31][cH:32][c:33]2[c:34](=[O:35])[c:36]31
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-32-3
SMILES: O=C(O)c1ccc2c3ccc(C(=O)O)c4c(C(=O)O)ccc(c5ccc(C(=O)O)c1c25)c43
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]3[cH:9][cH:10][c:11]([C:12](=[O:13])[OH:14])[c:15]4[c:16]([C:17](=[O:18])[OH:19])[cH:20][cH:21][c:22]([c:23]5[cH:24][cH:25][c:26]([C:27](=[O:28])[OH:29])[c:30]1[c:31]25)[c:32]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 529-86-2
SMILES: Oc1c2ccccc2cc2ccccc12
Mapped SMILES: [OH:1][c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[cH:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 475-71-8
SMILES: O=c1c2ccccc2c2nc3ccc4c(=O)c5ccccc5c5nc6ccc1c2c6c3c45
Mapped SMILES: [O:1]=[c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[c:9]2[n:10][c:11]3[cH:12][cH:13][c:14]4[c:15](=[O:16])[c:17]5[cH:18][cH:19][cH:20][cH:21][c:22]5[c:23]5[n:24][c:25]6[cH:26][cH:27][c:28]1[c:29]2[c:30]6[c:31]3[c:32]45
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 485-47-2
SMILES: O=C1c2ccccc2C(=O)C1(O)O
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[C:9](=[O:10])[C:11]1([OH:12])[OH:13]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 486-25-9
SMILES: O=C1c2ccccc2-c2ccccc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2-[c:9]2[cH:10][cH:11][cH:12][cH:13][c:14]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 4569-45-3
SMILES: CC1(C)c2ccccc2-c2ccccc21
Mapped SMILES: [CH3:1][C:2]1([CH3:3])[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2-[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 14348-75-5
SMILES: O=C1c2cc(Br)ccc2-c2ccc(Br)cc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][c:5]([Br:6])[cH:7][cH:8][c:9]2-[c:10]2[cH:11][cH:12][c:13]([Br:14])[cH:15][c:16]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3236-71-3
SMILES: Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[cH:8][cH:9][c:10]([OH:11])[cH:12][cH:13]3)[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3-[c:20]3[cH:21][cH:22][cH:23][cH:24][c:25]32)[cH:26][cH:27]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3096-56-8
SMILES: O=C1c2ccccc2-c2ccc(Br)cc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2-[c:9]2[cH:10][cH:11][c:12]([Br:13])[cH:14][c:15]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 206-44-0
SMILES: c1ccc2c(c1)-c1cccc3cccc-2c13
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)-[c:7]1[cH:8][cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][c:15]-2[c:16]13
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2157-52-0
SMILES: ON=C1c2ccccc2-c2ccccc21
Mapped SMILES: [OH:1][N:2]=[C:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2-[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 6223-83-2
SMILES: O=C(O)c1cccc2c1-c1ccccc1C2=O
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[c:9]1-[c:10]1[cH:11][cH:12][cH:13][cH:14][c:15]1[C:16]2=[O:17]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 15499-84-0
SMILES: Nc1ccc(C2(c3ccc(N)cc3)c3ccccc3-c3ccccc32)cc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[cH:8][cH:9][c:10]([NH2:11])[cH:12][cH:13]3)[c:14]3[cH:15][cH:16][cH:17][cH:18][c:19]3-[c:20]3[cH:21][cH:22][cH:23][cH:24][c:25]32)[cH:26][cH:27]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 13629-22-6
SMILES: NN=C1c2ccccc2-c2ccccc21
Mapped SMILES: [NH2:1][N:2]=[C:3]1[c:4]2[cH:5][cH:6][cH:7][cH:8][c:9]2-[c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 127926-65-2
SMILES: Nc1ccc(C2(c3ccc(N)c(F)c3)c3ccccc3-c3ccccc32)cc1F
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6]2([c:7]3[cH:8][cH:9][c:10]([NH2:11])[c:12]([F:13])[cH:14]3)[c:15]3[cH:16][cH:17][cH:18][cH:19][c:20]3-[c:21]3[cH:22][cH:23][cH:24][cH:25][c:26]32)[cH:27][c:28]1[F:29]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 467-69-6
SMILES: O=C(O)C1(O)c2ccccc2-c2ccccc21
Mapped SMILES: [O:1]=[C:2]([OH:3])[C:4]1([OH:5])[c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2-[c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]21
Reactivity: 0
Oxidation site (atom indices): -1