Current predictor: Aerobic biodegradation

Last update: June 26, 2022
Dataset used for model development (first 100)

Summary:
Total entries: 6165
Readily biodegradable entries (class 1): 2148
Not readily biodegradable entries (class 0): 4017

Index SMILES Time (day) Class
1 [Al+3].[Cl-].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 28 0
2 [Br-].[Br-].c1cc[n+]2c(c1)-c1cccc[n+]1CC2 28 0
3 [Cl-].[NH2+]=C(Nc1ccccc1)Nc1ccccc1 28 1
4 [Cl-].[NH3+]c1cc([N+](=O)[O-])cc(Cl)c1O 28 0
5 [Cl-].c1ccc(C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 28 0
6 [Co+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 28 0
7 [Cr+3].[H+].[O-]c1ccc(Cl)cc1N=Nc1c([O-])ccc2ccccc12.[O-]c1ccc(Cl)cc1N=Nc1c([O-])ccc2ccccc12 28 0
8 [Cu+].[I-].c1ccc(P(c2ccccc2)c2ccccc2)cc1 28 0
9 [Fe+2].c1cc[cH-]c1.c1cc[cH-]c1 28 0
10 [Fe+2].c1ccc2c(c1)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1ccccc41)-c1ccccc1-3)c1ccccc21 28 0
11 [Li]OC(=O)CCCCCCCCCCC(O)CCCCCC 28 1
12 [Li]OC(CCCCCC)CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC(O)CCCCCC)OC(=O)CCCCCCCCCCC(O)CCCCCC 28 1
13 [N-]=[N+]=C1C(=O)NC(=O)NC1=O 28 0
14 [Na+].[O-]c1ccccc1-c1ccccc1 28 1
15 [Na+].[O-]n1ccccc1=S 28 0
16 [NH-]c1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1.[Na+] 28 0
17 [NH3+][C@@H](C(=O)[O-])c1ccccc1 28 1
18 [NH3+]C[C@H]1CCC[C@@H](C[NH3+])C1 28 0
19 [NH3+]CCC[NH2+]CC[NH3+] 28 0
20 [NH3+]CCC[NH2+]CCC[NH2+]CCC[NH3+] 28 1
21 [O-][n+]1ccccc1[S-][Zn+2][S-]c1cccc[n+]1[O-] 28 0
22 Br.CC(=O)NC1CCc2nc(N)sc2C1 28 0
23 Br.CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C#N)cc1)n2C)c1ccccn1 28 0
24 Br.CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 28 0
25 Br.CN[C@@H](C)c1cccc(OC)c1 28 0
26 BrC(Br)Br 28 0
27 BrC=Cc1ccccc1 28 0
28 Brc1c(Br)c(Br)c(CCc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br 28 0
29 BrC1CC(Br)CC(Br)CC(Br)CC(Br)CC(Br)C1 28 0
30 BrC1CCC(Br)C(Br)CCC1Br 28 0
31 Brc1ccc(Br)c2ccccc12 28 0
32 Brc1ccc(-c2ccc(Br)cc2)cc1 28 0
33 Brc1ccc(OCC2CO2)c(Br)c1 28 0
34 Brc1cccc2c1-c1ccccc1C21c2ccccc2-c2ccccc21 28 0
35 Brc1ccccc1-c1ccccc1Br 28 0
36 BrCC(CBr)(CBr)CBr 28 0
37 BrCCCBr 28 0
38 BrCCCCBr 28 0
39 BrCCCCCCBr 28 1
40 BrCCCCCCCCCCBr 28 0
41 C#C 28 0
42 C#C[C@]1(O)CC[C@H]2[C@@H]3C=CC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C 28 0
43 C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@@H]4[C@H]3CC[C@@]21C 28 0
44 C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C 28 0
45 C#C[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC=C4C=C(OCC)CC[C@@H]4[C@H]3CC[C@@]21C 28 0
46 C#CC(C)(C)N 28 0
47 C#CC(C)(C)O 28 0
48 C#CC(C)(O)CC/C=C(\C)CC 28 0
49 C#CC(C)O 28 0
50 C#CC1(O)CCC2C3C(C)CC4=CC(=O)CCC4C3CCC21C 28 0
51 C#CC1(OC(C)=O)CCCCC1 28 0
52 C#CCC(CCS(=O)(=O)[O-])OC(CC#C)CCS(=O)(=O)O.[Na+] 28 0
53 C#CCO 28 1
54 C#CCO.CCC(=O)CCC1C(C)=CCCC1(C)C 28 0
55 C#CCOC(=O)NCCCC 28 0
56 C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1 28 0
57 C(/C=C/c1ccccc1)=NCCCCCCN=C/C=C/c1ccccc1 28 1
58 C(=NC1CCCCC1)=NC1CCCCC1 28 0
59 C(CC1CCNCC1)CC1CCNCC1 28 0
60 C(CCOCC1CO1)COCC1CO1 28 0
61 C(COCC1CO1)OCC1CO1 28 0
62 C(CSSCCC[Si]12OCCN(CCO1)CCO2)C[Si]12OCCN(CCO1)CCO2 28 1
63 C(OCC1CO1)C(COCC1CO1)OCC1CO1 28 0
64 C/C(=C\C(C)CC(C)CC(C)C)C1CC(=O)OC1=O 28 0
65 C/C(=C\c1ccc(C)cc1)CO 28 1
66 C/C(=C\C1CCCCC1)C[C@H](C)C=O 28 1
67 C/C(=C\CCC=O)CCCC(C)C 28 1
68 C/C(C#C[C@]1(O)[C@H](C)C[C@@H](O)CC1(C)C)=C\CO 28 0
69 C/C(C=O)=C/c1ccccc1 28 1
70 C/C(C=O)=C\C=C\C=C(/C)C=O 28 1
71 C/C(C=O)=C\c1ccccc1 28 1
72 C/C=C(/C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O.C/C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@@]2(CO)C(CC1(C)C)C1=CCC3[C@@]4(C)CCC(O[C@@H]5O[C@H](C(=O)O)[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@](C)(CO)C4CC[C@@]3(C)[C@]1(C)C[C@H]2O 28 0
73 C/C=C(\C)C(=O)OCCC(C)CCC=C(C)C 28 1
74 C/C=C(C)\C=C\C=C(C)C 28 0
75 C/C=C/[C@H]1CC[C@H]([C@H]2CC[C@H](CCC)CC2)CC1 28 0
76 C/C=C/C(=O)[C@@H]1[C@@H](C)C=CCC1(C)C 28 0
77 C/C=C/C(=O)C(C)CC 28 1
78 C/C=C/C(=O)C1=C(C)C=CCC1(C)C 28 1
79 C/C=C/C(=O)C1C(C)=CCCC1(C)C 28 0
80 C/C=C/C(=O)O 28 1
81 C/C=C/C(=O)OC(CC)C(C)C 28 1
82 C/C=C/C(CCC)(C(=O)O)C(CCC)(CCC)C(=O)O 28 0
83 C/C=C/C=C/C(=O)O 28 1
84 C/C=C/C=C1\C(C)=CC(=O)CC1(C)C 28 0
85 C/C=C/c1ccc(O)c(OC)c1 28 1
86 C/C=C/c1ccc(OC(C)=O)c(OC)c1 28 1
87 C/C=C/c1ccc(OC)c(OC)c1 28 1
88 C/C=C/c1ccc(OC)cc1 28 1
89 C/C=C/CC 28 0
90 C/C=C/CC#N 28 1
91 C/C=C/CC.C=Cc1ccccc1.CC1CCC(C)(C)C1.CCC(C)CC(C)(C)CC.CCCCCCCCC.CCc1ccccc1.c1ccc2ccccc2c1 28 0
92 C/C=C/CC.CCC(C)=C(C)C.CCC=C(C)C 28 1
93 C/C=C/CCC 28 1
94 C/C=C/CCc1ccc(-c2ccc(C)cc2)cc1 28 0
95 C/C=C/CCC1CCCC(=O)O1 28 1
96 C/C=C/CCCCCC 28 1
97 C/C=C/CCCCCCC 28 1
98 C/C=C/OC1CCC(O/C=C/C)CC1 28 0
99 C/C=C\C=O 28 1
100 C/C=C\c1ccc(OCc2ccccc2)c(OC)c1 28 0

Note: 
Above table shows the first 100 entries of the dataset.
We are continuously increasing our dataset to improve the prediction accuracy.