introvoyz041/EChem-Explorations huggingface dataset:
CAS: 3910-35-8
SMILES: CC1(C)CC(C)(c2ccccc2)c2ccccc21
Mapped SMILES: [CH3:1][C:2]1([CH3:3])[CH2:4][C:5]([CH3:6])([c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2714-87-6
SMILES: O=C(F)c1ccc(-c2ccccc2)cc1
Mapped SMILES: [O:1]=[C:2]([F:3])[c:4]1[cH:5][cH:6][c:7](-[c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 129112-25-0
SMILES: O=S(=O)(Oc1ccccc1Br)C(F)(F)F
Mapped SMILES: [O:1]=[S:2](=[O:3])([O:4][c:5]1[cH:6][cH:7][cH:8][cH:9][c:10]1[Br:11])[C:12]([F:13])([F:14])[F:15]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 192198-85-9
SMILES: c1ccc(-n2c(-c3cc(-c4nc5ccccc5n4-c4ccccc4)cc(-c4nc5ccccc5n4-c4ccccc4)c3)nc3ccccc32)cc1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4](-[n:5]2[c:6](-[c:7]3[cH:8][c:9](-[c:10]4[n:11][c:12]5[cH:13][cH:14][cH:15][cH:16][c:17]5[n:18]4-[c:19]4[cH:20][cH:21][cH:22][cH:23][cH:24]4)[cH:25][c:26](-[c:27]4[n:28][c:29]5[cH:30][cH:31][cH:32][cH:33][c:34]5[n:35]4-[c:36]4[cH:37][cH:38][cH:39][cH:40][cH:41]4)[cH:42]3)[n:43][c:44]3[cH:45][cH:46][cH:47][cH:48][c:49]23)[cH:50][cH:51]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2243590-42-1
SMILES: O=Cc1cc2c(s1)c1cc(C=O)sc1c1cc(C=O)sc21
Mapped SMILES: [O:1]=[CH:2][c:3]1[cH:4][c:5]2[c:6]([s:7]1)[c:8]1[cH:9][c:10]([CH:11]=[O:12])[s:13][c:14]1[c:15]1[cH:16][c:17]([CH:18]=[O:19])[s:20][c:21]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 299914-63-9
SMILES: Ic1ccc(C(=C(c2ccc(I)cc2)c2ccc(I)cc2)c2ccc(I)cc2)cc1
Mapped SMILES: [I:1][c:2]1[cH:3][cH:4][c:5]([C:6](=[C:7]([c:8]2[cH:9][cH:10][c:11]([I:12])[cH:13][cH:14]2)[c:15]2[cH:16][cH:17][c:18]([I:19])[cH:20][cH:21]2)[c:22]2[cH:23][cH:24][c:25]([I:26])[cH:27][cH:28]2)[cH:29][cH:30]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 21022-17-3
SMILES: O=C(Nc1ccccc1-c1ccccc1)C(=O)Nc1ccccc1-c1ccccc1
Mapped SMILES: [O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][cH:8][c:9]1-[c:10]1[cH:11][cH:12][cH:13][cH:14][cH:15]1)[C:16](=[O:17])[NH:18][c:19]1[cH:20][cH:21][cH:22][cH:23][c:24]1-[c:25]1[cH:26][cH:27][cH:28][cH:29][cH:30]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 883835-33-4
SMILES: O=Cc1ccc(-c2cc(-c3ccc(C=O)cc3)c(-c3ccc(C=O)cc3)cc2-c2ccc(C=O)cc2)cc1
Mapped SMILES: [O:1]=[CH:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][c:9](-[c:10]3[cH:11][cH:12][c:13]([CH:14]=[O:15])[cH:16][cH:17]3)[c:18](-[c:19]3[cH:20][cH:21][c:22]([CH:23]=[O:24])[cH:25][cH:26]3)[cH:27][c:28]2-[c:29]2[cH:30][cH:31][c:32]([CH:33]=[O:34])[cH:35][cH:36]2)[cH:37][cH:38]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 807-19-2
SMILES: O=C(O)c1ccc(P(=O)(c2ccc(C(=O)O)cc2)c2ccc(C(=O)O)cc2)cc1
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][c:7]([P:8](=[O:9])([c:10]2[cH:11][cH:12][c:13]([C:14](=[O:15])[OH:16])[cH:17][cH:18]2)[c:19]2[cH:20][cH:21][c:22]([C:23](=[O:24])[OH:25])[cH:26][cH:27]2)[cH:28][cH:29]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 486-66-8
SMILES: O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12
Mapped SMILES: [O:1]=[c:2]1[c:3](-[c:4]2[cH:5][cH:6][c:7]([OH:8])[cH:9][cH:10]2)[cH:11][o:12][c:13]2[cH:14][c:15]([OH:16])[cH:17][cH:18][c:19]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 7473-98-5
SMILES: CC(C)(O)C(=O)c1ccccc1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([OH:4])[C:5](=[O:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 480-41-1
SMILES: O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
Mapped SMILES: [O:1]=[C:2]1[CH2:3][CH:4]([c:5]2[cH:6][cH:7][c:8]([OH:9])[cH:10][cH:11]2)[O:12][c:13]2[cH:14][c:15]([OH:16])[cH:17][c:18]([OH:19])[c:20]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 130-15-4
SMILES: O=C1C=CC(=O)c2ccccc21
Mapped SMILES: [O:1]=[C:2]1[CH:3]=[CH:4][C:5](=[O:6])[c:7]2[cH:8][cH:9][cH:10][cH:11][c:12]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 76-83-5
SMILES: ClC(c1ccccc1)(c1ccccc1)c1ccccc1
Mapped SMILES: [Cl: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)[c:15]1[cH:16][cH:17][cH:18][cH:19][cH:20]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2420-87-3
SMILES: O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21
Mapped SMILES: [O:1]=[C:2]1[O:3][C:4](=[O:5])[c:6]2[cH:7][c:8](-[c:9]3[cH:10][cH:11][c:12]4[c:13]([cH:14]3)[C:15](=[O:16])[O:17][C:18]4=[O:19])[cH:20][cH:21][c:22]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 131-57-7
SMILES: COc1ccc(C(=O)c2ccccc2)c(O)c1
Mapped SMILES: [CH3:1][O: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)[c:15]([OH:16])[cH:17]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1948-33-0
SMILES: CC(C)(C)c1cc(O)ccc1O
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][c:7]([OH:8])[cH:9][cH:10][c:11]1[OH:12]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 90-43-7
SMILES: Oc1ccccc1-c1ccccc1
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 167869-21-8
SMILES: COc1cccc(-c2cc(=O)c3ccccc3o2)c1N
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][cH:6][c:7](-[c:8]2[cH:9][c:10](=[O:11])[c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]3[o:18]2)[c:19]1[NH2:20]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 72-48-0
SMILES: O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
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]([OH:16])[c:17]2[OH:18]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 525-82-6
SMILES: O=c1cc(-c2ccccc2)oc2ccccc12
Mapped SMILES: [O:1]=[c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[o:11][c:12]2[cH:13][cH:14][cH:15][cH:16][c:17]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 480-40-0
SMILES: O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12
Mapped SMILES: [O:1]=[c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[o:11][c:12]2[cH:13][c:14]([OH:15])[cH:16][c:17]([OH:18])[c:19]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 84-11-7
SMILES: O=C1C(=O)c2ccccc2-c2ccccc21
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]2[cH:12][cH:13][cH:14][cH:15][c:16]21
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 491-67-8
SMILES: O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
Mapped SMILES: [O:1]=[c:2]1[cH:3][c:4](-[c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[o:11][c:12]2[cH:13][c:14]([OH:15])[c:16]([OH:17])[c:18]([OH:19])[c:20]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 708-06-5
SMILES: O=Cc1c(O)ccc2ccccc12
Mapped SMILES: [O:1]=[CH:2][c:3]1[c:4]([OH:5])[cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 135-88-6
SMILES: c1ccc(Nc2ccc3ccccc3c2)cc1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]([NH:5][c:6]2[cH:7][cH:8][c:9]3[cH:10][cH:11][cH:12][cH:13][c:14]3[cH:15]2)[cH:16][cH:17]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 492-27-3
SMILES: O=C(O)c1cc(=O)c2ccccc2[nH]1
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6](=[O:7])[c:8]2[cH:9][cH:10][cH:11][cH:12][c:13]2[nH:14]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 98-06-6
SMILES: CC(C)(C)c1ccccc1
Mapped SMILES: [CH3:1][C:2]([CH3:3])([CH3:4])[c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 92-66-0
SMILES: Brc1ccc(-c2ccccc2)cc1
Mapped SMILES: [Br: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: 0
Oxidation site (atom indices): -1
CAS: 485-72-3
SMILES: COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
Mapped SMILES: [CH3:1][O:2][c:3]1[cH:4][cH:5][c:6](-[c:7]2[cH:8][o:9][c:10]3[cH:11][c:12]([OH:13])[cH:14][cH:15][c:16]3[c:17]2=[O:18])[cH:19][cH:20]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 131-56-6
SMILES: O=C(c1ccccc1)c1ccc(O)cc1O
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]([OH:13])[cH:14][c:15]1[OH:16]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 90-47-1
SMILES: O=c1c2ccccc2oc2ccccc12
Mapped SMILES: [O:1]=[c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[o:9][c:10]2[cH:11][cH:12][cH:13][cH:14][c:15]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 320-51-4
SMILES: Nc1ccc(Cl)c(C(F)(F)F)c1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[c:7]([C:8]([F:9])([F:10])[F:11])[cH:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 367-21-5
SMILES: Nc1ccc(F)c(Cl)c1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([F:6])[c:7]([Cl:8])[cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 882-09-7
SMILES: CC(C)(Oc1ccc(Cl)cc1)C(=O)O
Mapped SMILES: [CH3:1][C:2]([CH3:3])([O:4][c:5]1[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]1)[C:12](=[O:13])[OH:14]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3380-34-5
SMILES: Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
Mapped SMILES: [OH:1][c:2]1[cH:3][c:4]([Cl:5])[cH:6][cH:7][c:8]1[O:9][c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][c:16]1[Cl:17]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2958-36-3
SMILES: Nc1ccc(Cl)cc1C(=O)c1ccccc1Cl
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[cH:7][c:8]1[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][cH:15][c:16]1[Cl:17]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 443-69-6
SMILES: O=C1Nc2ccc(F)cc2C1=O
Mapped SMILES: [O:1]=[C:2]1[NH:3][c:4]2[cH:5][cH:6][c:7]([F:8])[cH:9][c:10]2[C:11]1=[O:12]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 10075-50-0
SMILES: Brc1ccc2[nH]ccc2c1
Mapped SMILES: [Br:1][c:2]1[cH:3][cH:4][c:5]2[nH:6][cH:7][cH:8][c:9]2[cH:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 719-59-5
SMILES: Nc1ccc(Cl)cc1C(=O)c1ccccc1
Mapped SMILES: [NH2:1][c:2]1[cH:3][cH:4][c:5]([Cl:6])[cH:7][c:8]1[C:9](=[O:10])[c:11]1[cH:12][cH:13][cH:14][cH:15][cH:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 7254-19-5
SMILES: O=C(O)c1cc2cc(Br)ccc2[nH]1
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][c:6]2[cH:7][c:8]([Br:9])[cH:10][cH:11][c:12]2[nH:13]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1592-95-6
SMILES: Brc1ccc2[nH]c3ccccc3c2c1
Mapped SMILES: [Br:1][c:2]1[cH:3][cH:4][c:5]2[nH:6][c:7]3[cH:8][cH:9][cH:10][cH:11][c:12]3[c:13]2[cH:14]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2103-99-3
SMILES: Nc1nc(-c2ccc(Cl)cc2)cs1
Mapped SMILES: [NH2:1][c:2]1[n:3][c:4](-[c:5]2[cH:6][cH:7][c:8]([Cl:9])[cH:10][cH:11]2)[cH:12][s:13]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 42019-78-3
SMILES: O=C(c1ccc(O)cc1)c1ccc(Cl)cc1
Mapped SMILES: [O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([OH:7])[cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3988-03-2
SMILES: O=C(c1ccc(Br)cc1)c1ccc(Br)cc1
Mapped SMILES: [O:1]=[C:2]([c:3]1[cH:4][cH:5][c:6]([Br:7])[cH:8][cH:9]1)[c:10]1[cH:11][cH:12][c:13]([Br:14])[cH:15][cH:16]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 31574-87-5
SMILES: Brc1ccc2sc3ccc(Br)cc3c2c1
Mapped SMILES: [Br:1][c:2]1[cH:3][cH:4][c:5]2[s:6][c:7]3[cH:8][cH:9][c:10]([Br:11])[cH:12][c:13]3[c:14]2[cH:15]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 130-26-7
SMILES: Oc1c(I)cc(Cl)c2cccnc12
Mapped SMILES: [OH:1][c:2]1[c:3]([I:4])[cH:5][c:6]([Cl:7])[c:8]2[cH:9][cH:10][cH:11][n:12][c:13]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 321-60-8
SMILES: Fc1ccccc1-c1ccccc1
Mapped SMILES: [F:1][c:2]1[cH:3][cH:4][cH:5][cH:6][c:7]1-[c:8]1[cH:9][cH:10][cH:11][cH:12][cH:13]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1693-28-3
SMILES: O=c1c2ccccc2sc2ccc(C(F)(F)F)cc12
Mapped SMILES: [O:1]=[c:2]1[c:3]2[cH:4][cH:5][cH:6][cH:7][c:8]2[s:9][c:10]2[cH:11][cH:12][c:13]([C:14]([F:15])([F:16])[F:17])[cH:18][c:19]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1198-14-7
SMILES: Oc1ccc(Br)c2cccnc12
Mapped SMILES: [OH:1][c:2]1[cH:3][cH:4][c:5]([Br:6])[c:7]2[cH:8][cH:9][cH:10][n:11][c:12]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 547-91-1
SMILES: O=S(=O)(O)c1cc(I)c(O)c2ncccc12
Mapped SMILES: [O:1]=[S:2](=[O:3])([OH:4])[c:5]1[cH:6][c:7]([I:8])[c:9]([OH:10])[c:11]2[n:12][cH:13][cH:14][cH:15][c:16]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 773873-77-1
SMILES: COC(=O)c1c[nH]c2ccc(Br)cc12
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][nH:7][c:8]2[cH:9][cH:10][c:11]([Br:12])[cH:13][c:14]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1729-99-3
SMILES: O=C(O)c1cccc2cccc(Br)c12
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][c:8]2[cH:9][cH:10][cH:11][c:12]([Br:13])[c:14]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 7649-92-5
SMILES: O=C(O)c1ccccc1C(=O)c1ccc(F)cc1
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][c:9]1[C:10](=[O:11])[c:12]1[cH:13][cH:14][c:15]([F:16])[cH:17][cH:18]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 434-90-2
SMILES: Fc1c(F)c(F)c(-c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
Mapped SMILES: [F:1][c:2]1[c:3]([F:4])[c:5]([F:6])[c:7](-[c:8]2[c:9]([F:10])[c:11]([F:12])[c:13]([F:14])[c:15]([F:16])[c:17]2[F:18])[c:19]([F:20])[c:21]1[F:22]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 773-76-2
SMILES: Oc1c(Cl)cc(Cl)c2cccnc12
Mapped SMILES: [OH:1][c:2]1[c:3]([Cl:4])[cH:5][c:6]([Cl:7])[c:8]2[cH:9][cH:10][cH:11][n:12][c:13]12
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 188425-85-6
SMILES: O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl
Mapped SMILES: [O:1]=[C:2]([NH:3][c:4]1[cH:5][cH:6][cH:7][cH:8][c:9]1-[c:10]1[cH:11][cH:12][c:13]([Cl:14])[cH:15][cH:16]1)[c:17]1[cH:18][cH:19][cH:20][n:21][c:22]1[Cl:23]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 360-03-2
SMILES: O=C(O)C(F)(F)c1ccccc1
Mapped SMILES: [O:1]=[C:2]([OH:3])[C:4]([F:5])([F:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 765-30-0
SMILES: NC1CC1
Mapped SMILES: [NH2:1][CH:2]1[CH2:3][CH2:4]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 66-25-1
SMILES: CCCCCC=O
Mapped SMILES: [CH3:1][CH2:2][CH2:3][CH2:4][CH2:5][CH:6]=[O:7]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 5625-67-2
SMILES: O=C1CNCCN1
Mapped SMILES: [O:1]=[C:2]1[CH2:3][NH:4][CH2:5][CH2:6][NH:7]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 56-45-1
SMILES: NC(CO)C(=O)O
Mapped SMILES: [NH2:1][CH:2]([CH2:3][OH:4])[C:5](=[O:6])[OH:7]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 106-49-0
SMILES: Cc1ccc(N)cc1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([NH2:6])[cH:7][cH:8]1
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 100-55-0
SMILES: OCc1cccnc1
Mapped SMILES: [OH: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: 13361-64-3
SMILES: C#CC[Si](C)(C)C
Mapped SMILES: [CH:1]#[C:2][CH2:3][Si:4]([CH3:5])([CH3:6])[CH3:7]
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 762-72-1
SMILES: C=CC[Si](C)(C)C
Mapped SMILES: [CH2:1]=[CH:2][CH2:3][Si:4]([CH3:5])([CH3:6])[CH3:7]
Reactivity: 1
Oxidation site (atom indices): 3
CAS: 6485-55-8
SMILES: CC1CNCC(C)O1
Mapped SMILES: [CH3:1][CH:2]1[CH2:3][NH:4][CH2:5][CH:6]([CH3:7])[O:8]1
Reactivity: 1
Oxidation site (atom indices): 3,5
CAS: 147-85-3
SMILES: O=C(O)C1CCCN1
Mapped SMILES: [O:1]=[C:2]([OH:3])[CH:4]1[CH2:5][CH2:6][CH2:7][NH:8]1
Reactivity: 1
Oxidation site (atom indices): 7
CAS: 2627-86-3
SMILES: CC(N)c1ccccc1
Mapped SMILES: [CH3:1][CH:2]([NH2:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1122-54-9
SMILES: CC(=O)c1ccncc1
Mapped SMILES: [CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][n:7][cH:8][cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2675-89-0
SMILES: CN(C)C(=O)CCl
Mapped SMILES: [CH3:1][N:2]([CH3:3])[C:4](=[O:5])[CH2:6][Cl:7]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1122-62-9
SMILES: CC(=O)c1ccccn1
Mapped SMILES: [CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][n:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 121-69-7
SMILES: CN(C)c1ccccc1
Mapped SMILES: [CH3:1][N:2]([CH3:3])[c:4]1[cH:5][cH:6][cH:7][cH:8][cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1122-58-3
SMILES: CN(C)c1ccncc1
Mapped SMILES: [CH3:1][N:2]([CH3:3])[c:4]1[cH:5][cH:6][n:7][cH:8][cH:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 100-68-5
SMILES: CSc1ccccc1
Mapped SMILES: [CH3:1][S:2][c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 693-13-0
SMILES: CC(C)N=C=NC(C)C
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[N:4]=[C:5]=[N:6][CH:7]([CH3:8])[CH3:9]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 3405-77-4
SMILES: Cc1cc(C(=O)O)no1
Mapped SMILES: [CH3:1][c:2]1[cH:3][c:4]([C:5](=[O:6])[OH:7])[n:8][o:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 7087-68-5
SMILES: CCN(C(C)C)C(C)C
Mapped SMILES: [CH3:1][CH2:2][N:3]([CH:4]([CH3:5])[CH3:6])[CH:7]([CH3:8])[CH3:9]
Reactivity: 1
Oxidation site (atom indices): 4,7
CAS: 538-92-2
SMILES: CC(C)Cc1ccccc1
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[CH2:4][c:5]1[cH:6][cH:7][cH:8][cH:9][cH:10]1
Reactivity: 1
Oxidation site (atom indices): 4
CAS: 99-92-3
SMILES: CC(=O)c1ccc(N)cc1
Mapped SMILES: [CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([NH2:8])[cH:9][cH:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 622-62-8
SMILES: CCOc1ccc(O)cc1
Mapped SMILES: [CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([OH:8])[cH:9][cH:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 4630-82-4
SMILES: COC(=O)C1CCCCC1
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[CH:5]1[CH2:6][CH2:7][CH2:8][CH2:9][CH2:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2719-27-9
SMILES: O=C(Cl)C1CCCCC1
Mapped SMILES: [O:1]=[C:2]([Cl:3])[CH:4]1[CH2:5][CH2:6][CH2:7][CH2:8][CH2:9]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 6674-22-2
SMILES: C1CCC2=NCCCN2CC1
Mapped SMILES: [CH2:1]1[CH2:2][CH2:3][C:4]2=[N:5][CH2:6][CH2:7][CH2:8][N:9]2[CH2:10][CH2:11]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 156-38-7
SMILES: O=C(O)Cc1ccc(O)cc1
Mapped SMILES: [O:1]=[C:2]([OH:3])[CH2:4][c:5]1[cH:6][cH:7][c:8]([OH:9])[cH:10][cH:11]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 93-92-5
SMILES: CC(=O)OC(C)c1ccccc1
Mapped SMILES: [CH3:1][C:2](=[O:3])[O:4][CH:5]([CH3:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 94-09-7
SMILES: CCOC(=O)c1ccc(N)cc1
Mapped SMILES: [CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([NH2:10])[cH:11][cH:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 30379-58-9
SMILES: O=C(CO)OCc1ccccc1
Mapped SMILES: [O:1]=[C:2]([CH2:3][OH:4])[O:5][CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 5468-77-9
SMILES: CN(C)C(=O)CBr
Mapped SMILES: [CH3:1][N:2]([CH3:3])[C:4](=[O:5])[CH2:6][Br:7]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 10345-87-6
SMILES: O=C1C=C(c2ccccc2)CCC1
Mapped SMILES: [O:1]=[C:2]1[CH:3]=[C:4]([c:5]2[cH:6][cH:7][cH:8][cH:9][cH:10]2)[CH2:11][CH2:12][CH2:13]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 7153-22-2
SMILES: CCOC(=O)c1ccc(C#N)cc1
Mapped SMILES: [CH3:1][CH2:2][O:3][C:4](=[O:5])[c:6]1[cH:7][cH:8][c:9]([C:10]#[N:11])[cH:12][cH:13]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 23676-08-6
SMILES: CCOc1ccc(C(=O)OC)cc1
Mapped SMILES: [CH3:1][CH2:2][O:3][c:4]1[cH:5][cH:6][c:7]([C:8](=[O:9])[O:10][CH3:11])[cH:12][cH:13]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 927-58-2
SMILES: O=C(Cl)CCCBr
Mapped SMILES: [O:1]=[C:2]([Cl:3])[CH2:4][CH2:5][CH2:6][Br:7]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1579-40-4
SMILES: Cc1ccc(Oc2ccc(C)cc2)cc1
Mapped SMILES: [CH3:1][c:2]1[cH:3][cH:4][c:5]([O:6][c:7]2[cH:8][cH:9][c:10]([CH3:11])[cH:12][cH:13]2)[cH:14][cH:15]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 103-50-4
SMILES: c1ccc(COCc2ccccc2)cc1
Mapped SMILES: [cH:1]1[cH:2][cH:3][c:4]([CH2:5][O:6][CH2:7][c:8]2[cH:9][cH:10][cH:11][cH:12][cH:13]2)[cH:14][cH:15]1
Reactivity: 1
Oxidation site (atom indices): 5,7
CAS: 99-90-1
SMILES: CC(=O)c1ccc(Br)cc1
Mapped SMILES: [CH3:1][C:2](=[O:3])[c:4]1[cH:5][cH:6][c:7]([Br:8])[cH:9][cH:10]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2446-83-5
SMILES: CC(C)OC(=O)N=NC(=O)OC(C)C
Mapped SMILES: [CH3:1][CH:2]([CH3:3])[O:4][C:5](=[O:6])[N:7]=[N:8][C:9](=[O:10])[O:11][CH:12]([CH3:13])[CH3:14]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 2018-61-3
SMILES: CC(=O)NC(Cc1ccccc1)C(=O)O
Mapped SMILES: [CH3:1][C:2](=[O:3])[NH:4][CH:5]([CH2:6][c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[C:13](=[O:14])[OH:15]
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 17480-69-2
SMILES: CC(NCc1ccccc1)c1ccccc1
Mapped SMILES: [CH3:1][CH:2]([NH:3][CH2:4][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: 1
Oxidation site (atom indices): 2,4
CAS: 5437-45-6
SMILES: O=C(CBr)OCc1ccccc1
Mapped SMILES: [O:1]=[C:2]([CH2:3][Br:4])[O: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: 99548-54-6
SMILES: COC(=O)c1cccc(Br)c1C
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[c:5]1[cH:6][cH:7][cH:8][c:9]([Br:10])[c:11]1[CH3:12]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 57486-69-8
SMILES: COC(=O)Cc1ccccc1Br
Mapped SMILES: [CH3:1][O:2][C:3](=[O:4])[CH2:5][c:6]1[cH:7][cH:8][cH:9][cH:10][c:11]1[Br:12]
Reactivity: 1
Oxidation site (atom indices): 5
CAS: 137-58-6
SMILES: CCN(CC)CC(=O)Nc1c(C)cccc1C
Mapped SMILES: [CH3:1][CH2:2][N:3]([CH2:4][CH3:5])[CH2:6][C:7](=[O:8])[NH:9][c:10]1[c:11]([CH3:12])[cH:13][cH:14][cH:15][c:16]1[CH3:17]
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 59721-16-3
SMILES: CN(C)C(=O)COC(=O)Cc1ccc(O)cc1
Mapped SMILES: [CH3:1][N:2]([CH3:3])[C:4](=[O:5])[CH2:6][O:7][C:8](=[O:9])[CH2:10][c:11]1[cH:12][cH:13][c:14]([OH:15])[cH:16][cH:17]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 574-09-4
SMILES: CCOC(C(=O)c1ccccc1)c1ccccc1
Mapped SMILES: [CH3:1][CH2:2][O:3][CH:4]([C:5](=[O:6])[c:7]1[cH:8][cH:9][cH:10][cH:11][cH:12]1)[c:13]1[cH:14][cH:15][cH:16][cH:17][cH:18]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 58-63-9
SMILES: O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O
Mapped SMILES: [O:1]=[c:2]1[nH:3][cH:4][n:5][c:6]2[c:7]1[n:8][cH:9][n:10]2[CH:11]1[O:12][CH:13]([CH2:14][OH:15])[CH:16]([OH:17])[CH:18]1[OH:19]
Reactivity: 1
Oxidation site (atom indices): 16,18
CAS: 157864-32-9
SMILES: Clc1nc(NCc2ccccc2)c2ccccc2n1
Mapped SMILES: [Cl:1][c:2]1[n:3][c:4]([NH:5][CH2:6][c:7]2[cH:8][cH:9][cH:10][cH:11][cH:12]2)[c:13]2[cH:14][cH:15][cH:16][cH:17][c:18]2[n:19]1
Reactivity: 1
Oxidation site (atom indices): 6
CAS: 957-68-6
SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1
Mapped SMILES: [CH3:1][C:2](=[O:3])[O:4][CH2:5][C:6]1=[C:7]([C:8](=[O:9])[OH:10])[N:11]2[C:12](=[O:13])[CH:14]([NH2:15])[CH:16]2[S:17][CH2:18]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 82717-96-2
SMILES: CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)O
Mapped SMILES: [CH3:1][CH2:2][O:3][C:4](=[O:5])[CH:6]([CH2:7][CH2:8][c:9]1[cH:10][cH:11][cH:12][cH:13][cH:14]1)[NH:15][CH:16]([CH3:17])[C:18](=[O:19])[OH:20]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 1221722-10-6
SMILES: Cc1c(C(=O)O)cccc1-c1ccc(OC(F)(F)F)cc1
Mapped SMILES: [CH3:1][c:2]1[c:3]([C:4](=[O:5])[OH:6])[cH:7][cH:8][cH:9][c:10]1-[c:11]1[cH:12][cH:13][c:14]([O:15][C:16]([F:17])([F:18])[F:19])[cH:20][cH:21]1
Reactivity: 1
Oxidation site (atom indices): 1
CAS: 130-95-0
SMILES: C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
Mapped SMILES: [CH2:1]=[CH:2][CH:3]1[CH2:4][N:5]2[CH2:6][CH2:7][CH:8]1[CH2:9][CH:10]2[CH:11]([OH:12])[c:13]1[cH:14][cH:15][n:16][c:17]2[cH:18][cH:19][c:20]([O:21][CH3:22])[cH:23][c:24]12
Reactivity: 1
Oxidation site (atom indices): 3,4
CAS: 85721-33-1
SMILES: O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
Mapped SMILES: [O:1]=[C:2]([OH:3])[c:4]1[cH:5][n:6]([CH:7]2[CH2:8][CH2:9]2)[c:10]2[cH:11][c:12]([N:13]3[CH2:14][CH2:15][NH:16][CH2:17][CH2:18]3)[c:19]([F:20])[cH:21][c:22]2[c:23]1=[O:24]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 71125-38-7
SMILES: Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
Mapped SMILES: [CH3:1][c:2]1[cH:3][n:4][c:5]([NH:6][C:7](=[O:8])[C:9]2=[C:10]([OH:11])[c:12]3[cH:13][cH:14][cH:15][cH:16][c:17]3[S:18](=[O:19])(=[O:20])[N:21]2[CH3:22])[s:23]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 40291-26-7
SMILES: O=C(ON1C(=O)CCC1=O)C1CCC(=O)N1C(=O)OCc1ccccc1
Mapped SMILES: [O:1]=[C:2]([O:3][N:4]1[C:5](=[O:6])[CH2:7][CH2:8][C:9]1=[O:10])[CH:11]1[CH2:12][CH2:13][C:14](=[O:15])[N:16]1[C:17](=[O:18])[O:19][CH2:20][c:21]1[cH:22][cH:23][cH:24][cH:25][cH:26]1
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 7632-00-0
SMILES: O=N[O-].[Na+]
Mapped SMILES: [Na+:4].[O:1]=[N:2][O-:3]
Reactivity: 0
Oxidation site (atom indices): -1
CAS: 100-47-0
SMILES: N#Cc1ccccc1
Mapped SMILES: [N:1]#[C:2][c:3]1[cH:4][cH:5][cH:6][cH:7][cH:8]1
Reactivity: 0
Oxidation site (atom indices): -1