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.