introvoyz041/EChem-Explorations huggingface dataset:
CAS: 106-51-4
SMILES: O=C1C=CC(=O)C=C1
Mapped SMILES: [O:1]=[C:2]1[CH:3]=[CH:4][C:5](=[O:6])[CH:7]=[CH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 123-31-9
SMILES: Oc1ccc(O)cc1
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[cH:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 371-40-4
SMILES: Nc1ccc(F)cc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([F:6])[cH:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1827-27-6
SMILES: Nc1ccc(F)nc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([F:6])[n:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 34941-90-7
SMILES: Fc1ccnc(F)c1
Mapped SMILES: [F:1][c:2]1[cH:3][cH:4][n:5][c:6]([F:7])[cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 622-31-1
SMILES: ON=Cc1ccccc1
Mapped SMILES: [OH:1][N:2]=[CH:3][c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 59-67-6
SMILES: O=C(O)c1cccnc1
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][n:8][cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 104-94-9
SMILES: COc1ccc(N)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([NH2:7])[cH:8][cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 360-97-4
SMILES: NC(=O)c1[nH]cnc1N
Mapped SMILES: [NH2:1][C:2](=[O:3])[c:4]1[nH:5][cH:6][n:7][c:8]1[NH2:9]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 106-47-8
SMILES: Nc1ccc(Cl)cc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[cH:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 95-51-2
SMILES: Nc1ccccc1Cl
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][cH:5][cH:6][c:7]1[Cl:8]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3641-13-2
SMILES: Nc1n[nH]c(C(=O)O)n1
Mapped SMILES: [NH2:1][c:2]1[n:3][nH:4][c:5]([C:6](=[O:7])[OH:8])[n:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 5350-93-6
SMILES: Nc1ccc(Cl)nc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[n:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1121-76-2
SMILES: [O-][n+]1ccc(Cl)cc1
Mapped SMILES: [O-:1][n+:2]1[cH:3][cH:4][c:5]([Cl:6])[cH:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 18173-64-3
SMILES: CC(C)(C)[Si](C)(C)O
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[OH:8]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 456-24-6
SMILES: O=[N+]([O-])c1ccc(F)nc1
Mapped SMILES: [O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([F:8])[n:9][cH:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 90-15-3
SMILES: Oc1cccc2ccccc12
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3934-20-1
SMILES: Clc1ccnc(Cl)n1
Mapped SMILES: [Cl:1][c:2]1[cH:3][cH:4][n:5][c:6]([Cl:7])[n:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 18162-48-6
SMILES: CC(C)(C)[Si](C)(C)Cl
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[Si:5]([CH3:6])([CH3:7])[Cl:8]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 100-09-4
SMILES: COc1ccc(C(=O)O)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[OH:9])[cH:10][cH:11]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 87-42-3
SMILES: Clc1ncnc2nc[nH]c12
Mapped SMILES: [Cl:1][c:2]1[n:3][cH:4][n:5][c:6]2[n:7][cH:8][nH:9][c:10]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 4548-45-2
SMILES: O=[N+]([O-])c1ccc(Cl)nc1
Mapped SMILES: [O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([Cl:8])[n:9][cH:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 5118-06-9
SMILES: COC(=O)c1sccc1O
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[c:5]1[s:6][cH:7][cH:8][c:9]1[OH:10]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 98-16-8
SMILES: Nc1cccc(C(F)(F)F)c1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]([C:7]([F:8])([F:9])[F:10])[cH:11]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 88-17-5
SMILES: Nc1ccccc1C(F)(F)F
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][cH:5][cH:6][c:7]1[C:8]([F:9])([F:10])[F:11]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 455-14-1
SMILES: Nc1ccc(C(F)(F)F)cc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([C:6]([F:7])([F:8])[F:9])[cH:10][cH:11]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 530-62-1
SMILES: O=C(n1ccnc1)n1ccnc1
Mapped SMILES: [O:1]=[C:2]([n:3]1[cH:4][cH:5][n:6][cH:7]1)[n:8]1[cH:9][cH:10][n:11][cH:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 939-97-9
SMILES: CC(C)(C)c1ccc(C=O)cc1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]([CH:9]=[O:10])[cH:11][cH:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 10310-21-1
SMILES: Nc1nc(Cl)c2[nH]cnc2n1
Mapped SMILES: [NH2:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[nH:7][cH:8][n:9][c:10]2[n:11]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 106-40-1
SMILES: Nc1ccc(Br)cc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([Br:6])[cH:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 13534-97-9
SMILES: Nc1ccc(Br)nc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([Br:6])[n:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 434-45-7
SMILES: O=C(c1ccccc1)C(F)(F)F
Mapped SMILES: [O:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[C:9]([F:10])([F:11])[F:12]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1013-88-3
SMILES: N=C(c1ccccc1)c1ccccc1
Mapped SMILES: [NH:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 623-00-7
SMILES: N#Cc1ccc(Br)cc1
Mapped SMILES: [N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([Br:7])[cH:8][cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 14548-46-0
SMILES: O=C(c1ccccc1)c1ccncc1
Mapped SMILES: [O:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[c:9]1[cH:10][cH:11][n:12][cH:13][cH:14]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 5451-40-1
SMILES: Clc1nc(Cl)c2[nH]cnc2n1
Mapped SMILES: [Cl:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[nH:7][cH:8][n:9][c:10]2[n:11]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 13734-36-6
SMILES: CN(CC(=O)O)C(=O)OC(C)(C)C
Mapped SMILES: [CH3:1][N:2]([CH2:3][C:4](=[O:5])[OH:6])[C:7](=[O:8])[O:9][C:10]([CH3:11])([CH3:12])[CH3:13]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 607-68-1
SMILES: Clc1nc(Cl)c2ccccc2n1
Mapped SMILES: [Cl:1][c:2]1[n:3][c:4]([Cl:5])[c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[n:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 4487-59-6
SMILES: O=[N+]([O-])c1ccc(Br)nc1
Mapped SMILES: [O:1]=[N+:2]([O-:3])[c:4]1[cH:5][cH:6][c:7]([Br:8])[n:9][cH:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1503-49-7
SMILES: N#Cc1ccc(C(=O)c2ccccc2)cc1
Mapped SMILES: [N:1]#[C:2][c:3]1[cH:4][cH:5][c:6]([C:7](=[O:8])[c:9]2[cH:10][cH:11][cH:12][cH:13][cH:14]2)[cH:15][cH:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 134-81-6
SMILES: O=C(C(=O)c1ccccc1)c1ccccc1
Mapped SMILES: [O:1]=[C:2]([C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1)[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 17217-57-1
SMILES: COc1ccnc(-c2cc(OC)ccn2)c1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7](-[c:8]2[cH:9][c:10]([O:11][CH3:12])[cH:13][cH:14][n:15]2)[cH:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 556-90-1
SMILES: NC1=NC(=O)C(=Cc2ccc(O)cc2)S1
Mapped SMILES: [NH2:1][C:2]1=[N:3][C:4](=[O:5])[C:6](=[CH:7][c:8]2[cH:9][cH:10][c:11]([OH:12])[cH:13][cH:14]2)[S:15]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 434-64-0
SMILES: Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F
Mapped SMILES: [F:1][c:2]1[c:3]([F:4])[c:5]([F:6])[c:7]([C:8]([F:9])([F:10])[F:11])[c:12]([F:13])[c:14]1[F:15]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 92149-07-0
SMILES: COc1ccnc2c1ccc1c(OC)ccnc12
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][n:6][c:7]2[c:8]1[cH:9][cH:10][c:11]1[c:12]([O:13][CH3:14])[cH:15][cH:16][n:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 23593-75-1
SMILES: Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1
Mapped SMILES: [Cl:1][c:2]1[cH:3][cH:4][cH:5][cH:6][c:7]1[C:8]([c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)([c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1)[n:21]1[cH:22][cH:23][n:24][cH:25]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 53226-42-9
SMILES: O=C(NC1CCCC1)c1ccccc1
Mapped SMILES: [O:1]=[C:2]([NH:3][CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8]1)[c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1035-52-5
SMILES: O=C(c1ccccc1)N(C1CCCCC1)C1CCCCC1
Mapped SMILES: [O:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[N:9]([CH:10]1[CH2:11][CH2:12][CH2:13][CH2:14][CH2:15]1)[CH:16]1[CH2:17][CH2:18][CH2:19][CH2:20][CH2:21]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2074732-95-7
SMILES: O=S(=O)(c1ccc(C(F)(F)F)cc1)C12CCC1C2
Mapped SMILES: [O:1]=[S:2](=[O:3])([c:4]1[cH:5][cH:6][c:7]([C:8]([F:9])([F:10])[F:11])[cH:12][cH:13]1)[C:14]12[CH2:15][CH2:16][CH:17]1[CH2:18]2
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 959085-68-8
SMILES: O=C(OC1CCC1)c1ccc(C(F)(F)F)cc1
Mapped SMILES: [O:1]=[C:2]([O:3][CH:4]1[CH2:5][CH2:6][CH2:7]1)[c:8]1[cH:9][cH:10][c:11]([C:12]([F:13])([F:14])[F:15])[cH:16][cH:17]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 4674-50-4 
SMILES: C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1
Mapped SMILES: [CH2:1]=[C:2]([CH3:3])[CH:4]1[CH2:5][CH2:6][C:7]2=[CH:8][C:9](=[O:10])[CH2:11][CH:12]([CH3:13])[C:14]2([CH3:15])[CH2:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 57-63-6
SMILES: C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C
Mapped SMILES: [CH:1]#[C:2][C:3]1([OH:4])[CH2:5][CH2:6][CH:7]2[CH:8]3[CH2:9][CH2:10][c:11]4[cH:12][c:13]([OH:14])[cH:15][cH:16][c:17]4[CH:18]3[CH2:19][CH2:20][C:21]12[CH3:22]
Reactivity: 1
Oxidation site (atom indices): 10
CAS: 53-16-7
SMILES: CC12CCC3c4ccc(O)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]([OH:10])[cH:11][c:12]4[CH2:13][CH2:14][CH:15]3[CH:16]1[CH2:17][CH2:18][C:19]2=[O:20]
Reactivity: 1
Oxidation site (atom indices): 13
CAS: 1446-61-3 
SMILES: CC(C)c1ccc2c(c1)CCC1C(C)(CN)CCCC21C
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[c:4]1[cH:5][cH:6][c:7]2[c:8]([cH:9]1)[CH2:10][CH2:11][CH:12]1[C:13]([CH3:14])([CH2:15][NH2:16])[CH2:17][CH2:18][CH2:19][C:20]21[CH3:21]
Reactivity: 1
Oxidation site (atom indices): 2,10
CAS: 50-28-2
SMILES: CC12CCC3c4ccc(O)cc4CCC3C1CCC2O
Mapped SMILES: [CH3:1][C:2]12[CH2:3][CH2:4][CH:5]3[c:6]4[cH:7][cH:8][c:9]([OH:10])[cH:11][c:12]4[CH2:13][CH2:14][CH:15]3[CH:16]1[CH2:17][CH2:18][CH:19]2[OH:20]
Reactivity: 1
Oxidation site (atom indices): 18
CAS: 481-06-1
SMILES: CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O
Mapped SMILES: [CH3:1][C:2]1=[C:3]2[CH:4]3[O:5][C:6](=[O:7])[CH:8]([CH3:9])[CH:10]3[CH2:11][CH2:12][C:13]2([CH3:14])[CH:15]=[CH:16][C:17]1=[O:18]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 470-17-7
SMILES: C=C1C(=O)OC2CC3(C)CCCC(=C)C3CC12
Mapped SMILES: [CH2:1]=[C:2]1[C:3](=[O:4])[O:5][CH:6]2[CH2:7][C:8]3([CH3:9])[CH2:10][CH2:11][CH2:12][C:13](=[CH2:14])[CH:15]3[CH2:16][CH:17]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 99614-02-5
SMILES: Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O
Mapped SMILES: [CH3:1][c:2]1[n:3][cH:4][cH:5][n:6]1[CH2:7][CH:8]1[CH2:9][CH2:10][c:11]2[c:12]([c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[n:19]2[CH3:20])[C:21]1=[O:22]
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 42924-53-8
SMILES: COc1ccc2cc(CCC(C)=O)ccc2c1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][c:8]([CH2:9][CH2:10][C:11]([CH3:12])=[O:13])[cH:14][cH:15][c:16]2[cH:17]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 35825-57-1
SMILES: CC1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
Mapped SMILES: [CH3:1][CH:2]1[CH2:3][O:4][C:5]2=[C:6]1[C:7](=[O:8])[C:9](=[O:10])[c:11]1[c:12]2[cH:13][cH:14][c:15]2[c:16]1[CH2:17][CH2:18][CH2:19][C:20]2([CH3:21])[CH3:22]
Reactivity: 1
Oxidation site (atom indices): 2
CAS: 568-72-9
SMILES: Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
Mapped SMILES: [CH3:1][c:2]1[cH:3][o:4][c:5]2[c:6]1[C:7](=[O:8])[C:9](=[O:10])[c:11]1[c:12]-2[cH:13][cH:14][c:15]2[c:16]1[CH2:17][CH2:18][CH2:19][C:20]2([CH3:21])[CH3:22]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 95233-18-4
SMILES: O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1
Mapped SMILES: [O:1]=[C:2]1[C:3](=[O:4])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[C:11]([OH:12])=[C:13]1[CH:14]1[CH2:15][CH2:16][CH:17]([c:18]2[cH:19][cH:20][c:21]([Cl:22])[cH:23][cH:24]2)[CH2:25][CH2:26]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 88426-33-9
SMILES: CC(C)(C)C1CCC(CC2=C(O)c3ccccc3C(=O)C2=O)CC1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[CH:5]1[CH2:6][CH2:7][CH:8]([CH2:9][C:10]2=[C:11]([OH:12])[c:13]3[cH:14][cH:15][cH:16][cH:17][c:18]3[C:19](=[O:20])[C:21]2=[O:22])[CH2:23][CH2:24]1
Reactivity: 1
Oxidation site (atom indices): 9
CAS: 21145-77-7
SMILES: CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C
Mapped SMILES: [CH3:1][C:2](=[O:3])[c:4]1[cH:5][c:6]2[c:7]([cH:8][c:9]1[CH3:10])[C:11]([CH3:12])([CH3:13])[CH:14]([CH3:15])[CH2:16][C:17]2([CH3:18])[CH3:19]
Reactivity: 1
Oxidation site (atom indices): 10,14
CAS: 1222-05-5
SMILES: CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C
Mapped SMILES: [CH3:1][CH:2]1[CH2:3][O:4][CH2:5][c:6]2[cH:7][c:8]3[c:9]([cH:10][c:11]21)[C:12]([CH3:13])([CH3:14])[CH:15]([CH3:16])[C:17]3([CH3:18])[CH3:19]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 104054-27-5
SMILES: CCC1(c2cnc[nH]2)Cc2ccccc2C1
Mapped SMILES: [CH3:1][CH2:2][C:3]1([c:4]2[cH:5][n:6][cH:7][nH:8]2)[CH2:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]2[CH2:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 58-14-0 
SMILES: CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
Mapped SMILES: [CH3:1][CH2:2][c:3]1[n:4][c:5]([NH2:6])[n:7][c:8]([NH2:9])[c:10]1-[c:11]1[cH:12][cH:13][c:14]([Cl:15])[cH:16][cH:17]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 191-07-1
SMILES: c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61
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][c:15]6[cH:16][cH:17][c:18]1[c:19]1[c:20]2[c:21]3[c:22]4[c:23]5[c:24]61
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 50-32-8
SMILES: c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[cH:7][c:8]1[cH:9][cH:10][c:11]3[cH:12][cH:13][cH:14][c:15]4[cH:16][cH:17][c:18]2[c:19]1[c:20]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-64-1
SMILES: O=C1c2ccccc2C(=O)c2c(O)ccc(O)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]([OH:13])[cH:14][cH:15][c:16]([OH:17])[c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 128-95-0
SMILES: Nc1ccc(N)c2c1C(=O)c1ccccc1C2=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[cH:12][cH:13][cH:14][cH:15][c:16]1[C:17]2=[O:18]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 218-01-9
SMILES: c1ccc2c(c1)ccc1c3ccccc3ccc21
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[cH:7][cH:8][c:9]1[c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]3[cH:16][cH:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-54-9
SMILES: O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)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]([OH:13])[c:14]([OH:15])[cH:16][c:17]([OH:18])[c:19]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 644-13-3
SMILES: O=C(c1ccccc1)c1ccc2ccccc2c1
Mapped SMILES: [O:1]=[C:2]([c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1)[c:9]1[cH:10][cH:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]2[cH:18]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 81-42-5
SMILES: Nc1c(Cl)c(Cl)c(N)c2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [NH2:1][c:2]1[c:3]([Cl:4])[c:5]([Cl:6])[c:7]([NH2:8])[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: 613-13-8
SMILES: Nc1ccc2cc3ccccc3cc2c1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[cH:13][c:14]2[cH:15]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 34993-56-1
SMILES: C#Cc1ccc2ccc3cccc4ccc1c2c34
Mapped SMILES: [CH:1]#[C:2][c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][c:9]3[cH:10][cH:11][cH:12][c:13]4[cH:14][cH:15][c:16]1[c:17]2[c:18]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3029-32-1
SMILES: O=C1c2cc3ccccc3cc2C(=O)c2cc3ccccc3cc21
Mapped SMILES: [O:1]=[C:2]1[c:3]2[cH:4][c:5]3[cH:6][cH:7][cH:8][cH:9][c:10]3[cH:11][c:12]2[C:13](=[O:14])[c:15]2[cH:16][c:17]3[cH:18][cH:19][cH:20][cH:21][c:22]3[cH:23][c:24]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 484-17-3
SMILES: Oc1cc2ccccc2c2ccccc12
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]2[cH:11][cH:12][cH:13][cH:14][c:15]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 21331-43-1
SMILES: Nc1nc(-c2ccc3ccccc3c2)cs1
Mapped SMILES: [NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[cH:14]2)[cH:15][s:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1090-13-7
SMILES: O=C1c2ccccc2C(=O)c2cc3ccccc3cc21
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[cH:14][cH:15][cH:16][cH:17][c:18]3[cH:19][c:20]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 23746-81-8
SMILES: c1ccc2cc(-c3cc4ccccc4[nH]3)ccc2c1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[cH:5][c:6](-[c:7]3[cH:8][c:9]4[cH:10][cH:11][cH:12][cH:13][c:14]4[nH:15]3)[cH:16][cH:17][c:18]2[cH:19]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 207-08-9
SMILES: c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[cH:5][c:6]3[c:7]([cH:8][c:9]2[cH:10]1)-[c:11]1[cH:12][cH:13][cH:14][c:15]2[cH:16][cH:17][cH:18][c:19]-3[c:20]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 129-56-6
SMILES: O=C1c2ccccc2-c2n[nH]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[n:10][nH:11][c:12]3[cH:13][cH:14][cH:15][c:16]1[c:17]23
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 19694-02-1
SMILES: O=C(O)c1ccc2ccc3cccc4ccc1c2c34
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]2[cH:8][cH:9][c:10]3[cH:11][cH:12][cH:13][c:14]4[cH:15][cH:16][c:17]1[c:18]2[c:19]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 239-01-0
SMILES: c1ccc2c(c1)ccc1c3ccccc3[nH]c21
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]2[c:5]([cH:6]1)[cH:7][cH:8][c:9]1[c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]3[nH:16][c:17]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 610-49-1
SMILES: Nc1cccc2cc3ccccc3cc12
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][cH:5][c:6]2[cH:7][c:8]3[cH:9][cH:10][cH:11][cH:12][c:13]3[cH:14][c:15]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 635-12-1
SMILES: O=C1C=CC(=O)c2cc3ccccc3cc21
Mapped SMILES: [O:1]=[C:2]1[CH:3]=[CH:4][C:5](=[O:6])[c:7]2[cH:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[cH:15][c:16]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 18801-00-8
SMILES: CC(C)(C)c1ccc2cc3ccccc3cc2c1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]2[cH:9][c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]3[cH:16][c:17]2[cH:18]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 164295-94-7
SMILES: O=C(O)c1cc(-c2ccc3ccccc3c2)n[nH]1
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6](-[c:7]2[cH:8][cH:9][c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]3[cH:16]2)[n:17][nH:18]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 10275-58-8
SMILES: CC(C)(C)c1ccc2ccc(C(C)(C)C)cc2c1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]2[cH:9][cH:10][c:11]([C:12]([CH3:13])([CH3:14])[CH3:15])[cH:16][c:17]2[cH:18]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3905-64-4
SMILES: CC(C)(C)c1ccc2cc(C(C)(C)C)ccc2c1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][c:8]2[cH:9][c:10]([C:11]([CH3:12])([CH3:13])[CH3:14])[cH:15][cH:16][c:17]2[cH:18]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3074-03-1
SMILES: O=C1c2ccccc2-c2cc3ccccc3cc21
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][c:11]3[cH:12][cH:13][cH:14][cH:15][c:16]3[cH:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 605-55-0
SMILES: Oc1ccc2c(ccc3ccccc32)c1
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][c:5]2[c:6]([cH:7][cH:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]23)[cH:15]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 476-60-8
SMILES: Oc1ccc(O)c2c(O)c3ccccc3c(O)c12
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][c:5]([OH:6])[c:7]2[c:8]([OH:9])[c:10]3[cH:11][cH:12][cH:13][cH:14][c:15]3[c:16]([OH:17])[c:18]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 117-77-1
SMILES: Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O
Mapped SMILES: [NH2:1][c:2]1[cH:3][c:4]2[c:5]([cH:6][c:7]1[OH:8])[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: 14923-84-3
SMILES: Nc1ccc2ccc3c(N)ccc4ccc1c2c43
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]2[cH:6][cH:7][c:8]3[c:9]([NH2:10])[cH:11][cH:12][c:13]4[cH:14][cH:15][c:16]1[c:17]2[c:18]34
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 53348-04-2
SMILES: Nc1c(N)c2ccccc2c2ccccc12
Mapped SMILES: [NH2:1][c:2]1[c:3]([NH2:4])[c:5]2[cH:6][cH:7][cH:8][cH:9][c:10]2[c:11]2[cH:12][cH:13][cH:14][cH:15][c:16]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1800-42-6
SMILES: O=C(c1ccc2ccccc2c1)C(F)(F)F
Mapped SMILES: [O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]2[cH:7][cH:8][cH:9][cH:10][c:11]2[cH:12]1)[C:13]([F:14])([F:15])[F:16]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 116-82-5
SMILES: Nc1c(Br)cc(O)c2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [NH2:1][c:2]1[c:3]([Br:4])[cH:5][c:6]([OH: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: 32795-84-9
SMILES: Brc1c2ccccc2cc2c1ccc1ccccc12
Mapped SMILES: [Br:1][c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[cH:9][c:10]2[c:11]1[cH:12][cH:13][c:14]1[cH:15][cH:16][cH:17][cH:18][c:19]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 90299-04-0
SMILES: CC(C)(N)c1ccc2ccccc2c1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([NH2:4])[c:5]1[cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[cH:14]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 128-93-8
SMILES: CNc1ccc(Br)c2c1C(=O)c1ccccc1C2=O
Mapped SMILES: [CH3:1][NH:2][c:3]1[cH: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: 86636-92-2
SMILES: C=CC(=O)c1ccc2cc(N(C)C)ccc2c1
Mapped SMILES: [CH2:1]=[CH:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][c:8]2[cH:9][c:10]([N:11]([CH3:12])[CH3:13])[cH:14][cH:15][c:16]2[cH:17]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 93655-34-6
SMILES: COC(=O)c1cccc2cc3cccc(C(=O)OC)c3cc12
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]2[cH:10][c:11]3[cH:12][cH:13][cH:14][c:15]([C:16](=[O:17])[O:18][CH3:19])[c:20]3[cH:21][c:22]12
Reactivity: 0
Oxidation site (atom indices): -1