problem stringlengths 631 1.25k | solution stringclasses 2
values | smiles stringlengths 3 175 | problem_type stringclasses 1
value | id int64 0 5.09k |
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Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CN(C)OC(=O)COc1ccc(Cl)cc1Cl with descriptors MW: 264.11, logP: 2.39, Topological polar surface area: 38.77, Hydrogen bond donor: 0, Hydrogen bond acceptor: 4, rotatable bonds: 4, Fsp... | No | CN(C)OC(=O)COc1ccc(Cl)cc1Cl | single_pred_Tox_AMES | 5,000 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound c1ccc2cc(C3CO3)ccc2c1 with descriptors MW: 170.21, logP: 2.91, Topological polar surface area: 12.53, Hydrogen bond donor: 0, Hydrogen bond acceptor: 1, rotatable bonds: 1, Fsp3: 0.1... | Yes | c1ccc2cc(C3CO3)ccc2c1 | single_pred_Tox_AMES | 5,001 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound NC1=NC(C(=O)O)CS1 with descriptors MW: 146.17, logP: -0.50, Topological polar surface area: 75.68, Hydrogen bond donor: 2, Hydrogen bond acceptor: 4, rotatable bonds: 1, Fsp3: 0.50, ... | No | NC1=NC(C(=O)O)CS1 | single_pred_Tox_AMES | 5,002 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O, assess using features MW: 482.44, logP: 2.36, TPSA: 155.14, HBD: 5, HBA: 10, rotatable bonds: 4, Fsp3: 0.24... | No | COc1cc(C2Oc3cc(C4Oc5cc(O)cc(O)c5C(=O)C4O)ccc3OC2CO)ccc1O | single_pred_Tox_AMES | 5,003 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound COc1ccc2c3c([nH]c2c1)C1CC2C(CN1CC3)C(OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)CC(OC)C2OC(C)=O with descriptors MW: 634.73, logP: 4.71, Topological polar surface area: 117.78, Hydrogen bond do... | No | COc1ccc2c3c([nH]c2c1)C1CC2C(CN1CC3)C(OC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)CC(OC)C2OC(C)=O | single_pred_Tox_AMES | 5,004 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCOP(=S)(OCC)SCCSCC, consider physicochemical properties (Molecular weight: 274.41, logP: 3.77, Topological polar surface area: 18.46, HBD: 0, HBA: 5, rotatable bonds: 9, F... | No | CCOP(=S)(OCC)SCCSCC | single_pred_Tox_AMES | 5,005 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O with descriptors MW: 262.31, logP: 1.31, Topological polar surface area: 66.48, Hydrogen bond donor: 1, Hydrogen bond acceptor: 3, rotatable bond... | No | C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O | single_pred_Tox_AMES | 5,006 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=C1c2ccccc2C(=O)c2c1ccc(C1OC(CO)C(O)C(O)C1O)c2O, consider physicochemical properties (Molecular weight: 386.36, logP: -0.32, Topological polar surface area: 144.52, HBD: 5... | Yes | O=C1c2ccccc2C(=O)c2c1ccc(C1OC(CO)C(O)C(O)C1O)c2O | single_pred_Tox_AMES | 5,007 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1 with descriptors MW: 546.79, logP: 8.81, Topological polar surface area: 78.90, Hydrogen bond donor: 0, Hydrogen bond acc... | No | CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1 | single_pred_Tox_AMES | 5,008 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3=O using its calculated profile: Molecular weight: 282.34, logP: 5.19, TPSA: 17.07, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 0, Fsp3: 0.10, aromati... | Yes | Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3=O | single_pred_Tox_AMES | 5,009 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1ccc2cc3c(c4c2c1CC4)C(O)C(O)c1ccccc1-3, assess using features MW: 302.37, logP: 3.99, TPSA: 40.46, HBD: 2, HBA: 2, rotatable bonds: 0, Fsp3: 0.24, aromatic rings: ... | Yes | Cc1ccc2cc3c(c4c2c1CC4)C(O)C(O)c1ccccc1-3 | single_pred_Tox_AMES | 5,010 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC1C=Cc2c1ccc1c2ccc2ccccc21, consider physicochemical properties (Molecular weight: 230.31, logP: 5.12, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable bond... | Yes | CC1C=Cc2c1ccc1c2ccc2ccccc21 | single_pred_Tox_AMES | 5,011 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay.Given the SMILES: NC(=O)N(CCCC(N)C(=O)O)N=O, consider physicochemical properties such as the molecular weight: 204.19, logP: -0.76, TPSA: 139.08, HBD: 3, HBA: 5, RotBonds: 6, Fsp3: 0.67, ... | Yes | NC(=O)N(CCCC(N)C(=O)O)N=O | single_pred_Tox_AMES | 5,012 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1ccccc1C(OCCN(C)C)c1ccccc1 using its calculated profile: Molecular weight: 269.39, logP: 3.66, TPSA: 12.47, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 6, Fsp3: 0.33, aromatic rings... | No | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | single_pred_Tox_AMES | 5,013 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay.Given the SMILES: CN(C)C(=O)N(C)N=O, consider physicochemical properties such as the molecular weight: 131.13, logP: 0.28, TPSA: 52.98, HBD: 0, HBA: 3, RotBonds: 1, Fsp3: 0.75, AromRings:... | Yes | CN(C)C(=O)N(C)N=O | single_pred_Tox_AMES | 5,014 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound c1ccc(-c2ccc(C3CO3)cc2)cc1 with descriptors MW: 196.25, logP: 3.42, Topological polar surface area: 12.53, Hydrogen bond donor: 0, Hydrogen bond acceptor: 1, rotatable bonds: 2, Fsp3... | Yes | c1ccc(-c2ccc(C3CO3)cc2)cc1 | single_pred_Tox_AMES | 5,015 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C1=CC2OC2c2cc3ccc4cccc5ccc(c21)c3c45, assess using features MW: 268.31, logP: 5.05, TPSA: 12.53, HBD: 0, HBA: 1, rotatable bonds: 0, Fsp3: 0.10, aromatic rings: 4, h... | Yes | C1=CC2OC2c2cc3ccc4cccc5ccc(c21)c3c45 | single_pred_Tox_AMES | 5,016 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C1=CC2OC2c2c1cc1ccc3cccc4ccc2c1c34, assess using features MW: 268.32, logP: 5.05, TPSA: 12.53, HBD: 0, HBA: 1, rotatable bonds: 0, Fsp3: 0.10, aromatic rings: 4, het... | Yes | C1=CC2OC2c2c1cc1ccc3cccc4ccc2c1c34 | single_pred_Tox_AMES | 5,017 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCC1OC41, consider physicochemical properties (Molecular weight: 270.33, logP: 4.97, Topological polar surface area: 12.53, HBD: 0, HBA: 1, rot... | Yes | c1cc2ccc3cc4c(c5ccc(c1)c2c35)CCC1OC41 | single_pred_Tox_AMES | 5,018 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound c1cc2ccc3cc4c(c5ccc(c1)c2c35)C1OC1CC4 with descriptors MW: 270.33, logP: 4.97, Topological polar surface area: 12.53, Hydrogen bond donor: 0, Hydrogen bond acceptor: 1, rotatable bon... | Yes | c1cc2ccc3cc4c(c5ccc(c1)c2c35)C1OC1CC4 | single_pred_Tox_AMES | 5,019 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1, assess using features MW: 244.21, logP: -3.01, TPSA: 143.72, HBD: 4, HBA: 8, rotatable bonds: 3, Fsp3: 0.62, aromatic rings: 1, heter... | No | NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1 | single_pred_Tox_AMES | 5,020 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=C1c2ccccc2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)ccc(O)c21 using its calculated profile: Molecular weight: 402.36, logP: -0.65, TPSA: 153.75, HBD: 5, Hydrogen bond acceptor: 9, rotatable bonds: 3, F... | Yes | O=C1c2ccccc2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)ccc(O)c21 | single_pred_Tox_AMES | 5,021 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CCCCN(CCC(C)O)N=O with descriptors MW: 174.24, logP: 1.54, Topological polar surface area: 52.90, Hydrogen bond donor: 1, Hydrogen bond acceptor: 3, rotatable bonds: 7, Fsp3: 1.00, a... | Yes | CCCCN(CCC(C)O)N=O | single_pred_Tox_AMES | 5,022 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CNC(C)Cc1ccccc1 with descriptors MW: 149.24, logP: 1.84, Topological polar surface area: 12.03, Hydrogen bond donor: 1, Hydrogen bond acceptor: 1, rotatable bonds: 3, Fsp3: 0.40, aro... | No | CNC(C)Cc1ccccc1 | single_pred_Tox_AMES | 5,023 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CCCCC(CC)COC(=O)CCCCC(=O)O, assess using features MW: 258.36, logP: 3.39, TPSA: 63.60, HBD: 1, HBA: 3, rotatable bonds: 11, Fsp3: 0.86, aromatic rings: 0, heteroatom... | No | CCCCC(CC)COC(=O)CCCCC(=O)O | single_pred_Tox_AMES | 5,024 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC12C/C(=C/O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O, consider physicochemical properties (Molecular weight: 332.48, logP: 4.40, Topological polar surface area: 57.53, HBD: 2, HBA:... | No | CC12C/C(=C/O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O | single_pred_Tox_AMES | 5,025 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC1CCOS(=O)(=O)O1 with descriptors MW: 152.17, logP: 0.06, Topological polar surface area: 52.60, Hydrogen bond donor: 0, Hydrogen bond acceptor: 4, rotatable bonds: 0, Fsp3: 1.00, a... | Yes | CC1CCOS(=O)(=O)O1 | single_pred_Tox_AMES | 5,026 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(C#N)CCC#N using its calculated profile: Molecular weight: 108.14, logP: 1.45, TPSA: 47.58, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.67, aromatic rings: 0, heteroatoms... | Yes | CC(C#N)CCC#N | single_pred_Tox_AMES | 5,027 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(Cl)CN(C)C using its calculated profile: Molecular weight: 121.61, logP: 1.18, TPSA: 3.24, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 2, Fsp3: 1.00, aromatic rings: 0, heteroatoms:... | Yes | CC(Cl)CN(C)C | single_pred_Tox_AMES | 5,028 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound [O-][n+]1ccc(NO)c2ccccc21 with descriptors MW: 176.18, logP: 1.27, Topological polar surface area: 59.20, Hydrogen bond donor: 2, Hydrogen bond acceptor: 3, rotatable bonds: 1, Fsp3:... | Yes | [O-][n+]1ccc(NO)c2ccccc21 | single_pred_Tox_AMES | 5,029 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C/C=C1/CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23, consider physicochemical properties (Molecular weight: 351.40, logP: 0.17, Topological polar surface area: 96.30, HBD: 2, H... | Yes | C/C=C1/CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 | single_pred_Tox_AMES | 5,030 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC1=CCC2C(C)=CCC(C(C)(C)C)C2C1 with descriptors MW: 218.38, logP: 4.97, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0, F... | No | CC1=CCC2C(C)=CCC(C(C)(C)C)C2C1 | single_pred_Tox_AMES | 5,031 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC(=O)OC(c1ccccc1)N(C)N=O with descriptors MW: 208.22, logP: 1.86, Topological polar surface area: 58.97, Hydrogen bond donor: 0, Hydrogen bond acceptor: 4, rotatable bonds: 4, Fsp3:... | Yes | CC(=O)OC(c1ccccc1)N(C)N=O | single_pred_Tox_AMES | 5,032 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C1=CC2c3ccccc3OC2O1, assess using features MW: 160.17, logP: 2.03, TPSA: 18.46, HBD: 0, HBA: 2, rotatable bonds: 0, Fsp3: 0.20, aromatic rings: 1, heteroatoms: 2, fo... | Yes | C1=CC2c3ccccc3OC2O1 | single_pred_Tox_AMES | 5,033 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=C1c2cccc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21, assess using features MW: 402.36, logP: -0.65, TPSA: 153.75, HBD: 5, HBA: 9, rotatable bonds: 3, Fsp3: 0.30, aro... | Yes | O=C1c2cccc(O)c2C(=O)c2c(OC3OC(CO)C(O)C(O)C3O)cccc21 | single_pred_Tox_AMES | 5,034 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC[N+]([O-])(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12, consider physicochemical properties (Molecular weight: 372.49, logP: 3.67, Topological polar surface area: 72.39, HBD: 2, H... | Yes | CC[N+]([O-])(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12 | single_pred_Tox_AMES | 5,035 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC[N+]([O-])(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2, consider physicochemical properties (Molecular weight: 403.94, logP: 4.67, Topological polar surface area: 61.11, HBD... | Yes | CC[N+]([O-])(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2 | single_pred_Tox_AMES | 5,036 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC1CCc2c1ccc1c2ccc2ccccc21 using its calculated profile: Molecular weight: 232.33, logP: 5.04, TPSA: 0.00, HBD: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0, Fsp3: 0.22, aromatic rings: 3... | Yes | CC1CCc2c1ccc1c2ccc2ccccc21 | single_pred_Tox_AMES | 5,037 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC1CN(N=O)CC(C)N1N=O, assess using features MW: 172.19, logP: 0.74, TPSA: 65.34, HBD: 0, HBA: 4, rotatable bonds: 2, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 6, f... | Yes | CC1CN(N=O)CC(C)N1N=O | single_pred_Tox_AMES | 5,038 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC1CN(N=O)C(C)CN1N=O with descriptors MW: 172.19, logP: 0.74, Topological polar surface area: 65.34, Hydrogen bond donor: 0, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fsp3: 1.00... | Yes | CC1CN(N=O)C(C)CN1N=O | single_pred_Tox_AMES | 5,039 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC1CN(N=O)CCN1N=O using its calculated profile: Molecular weight: 158.16, logP: 0.36, TPSA: 65.34, HBD: 0, Hydrogen bond acceptor: 4, rotatable bonds: 2, Fsp3: 1.00, aromatic rings: 0, hetero... | Yes | CC1CN(N=O)CCN1N=O | single_pred_Tox_AMES | 5,040 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=NN1CCC=C(C(=O)O)C1, consider physicochemical properties (Molecular weight: 156.14, logP: 0.38, Topological polar surface area: 69.97, HBD: 1, HBA: 3, rotatable bonds: 2, ... | Yes | O=NN1CCC=C(C(=O)O)C1 | single_pred_Tox_AMES | 5,041 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCCCN(CC(O)CC)N=O using its calculated profile: Molecular weight: 174.24, logP: 1.54, TPSA: 52.90, HBD: 1, Hydrogen bond acceptor: 3, rotatable bonds: 7, Fsp3: 1.00, aromatic rings: 0, hetero... | Yes | CCCCN(CC(O)CC)N=O | single_pred_Tox_AMES | 5,042 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C using its calculated profile: Molecular weight: 314.47, logP: 4.72, TPSA: 34.14, HBD: 0, Hydrogen bond acceptor: 2, rotatable bonds: 1, Fsp3: 0.81, ar... | No | CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C | single_pred_Tox_AMES | 5,043 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC(O)COC(C)(C)C, assess using features MW: 132.20, logP: 1.18, TPSA: 29.46, HBD: 1, HBA: 2, rotatable bonds: 2, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 2, formal... | Yes | CC(O)COC(C)(C)C | single_pred_Tox_AMES | 5,044 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: C=C1C(=O)OC2CC(C)C3CC(OCC)OC(OCC)C3(C)CC12, consider physicochemical properties (Molecular weight: 338.44, logP: 3.28, Topological polar surface area: 53.99, HBD: 0, HBA: 5... | Yes | C=C1C(=O)OC2CC(C)C3CC(OCC)OC(OCC)C3(C)CC12 | single_pred_Tox_AMES | 5,045 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C=C1C(=O)OC2CC(C)C3CC(O)OC(O)C3(C)CC12, assess using features MW: 282.34, logP: 1.19, TPSA: 75.99, HBD: 2, HBA: 5, rotatable bonds: 0, Fsp3: 0.80, aromatic rings: 0,... | Yes | C=C1C(=O)OC2CC(C)C3CC(O)OC(O)C3(C)CC12 | single_pred_Tox_AMES | 5,046 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES O=NN1CCC(Br)C(Br)C1, assess using features MW: 271.94, logP: 1.90, TPSA: 32.67, HBD: 0, HBA: 2, rotatable bonds: 1, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 5, fo... | Yes | O=NN1CCC(Br)C(Br)C1 | single_pred_Tox_AMES | 5,047 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound c1csc(-c2nc(N3CCOCC3)c3ccccc3n2)c1 with descriptors MW: 297.38, logP: 3.19, Topological polar surface area: 38.25, Hydrogen bond donor: 0, Hydrogen bond acceptor: 5, rotatable bonds:... | Yes | c1csc(-c2nc(N3CCOCC3)c3ccccc3n2)c1 | single_pred_Tox_AMES | 5,048 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: COc1cc2c(c3oc(=O)c4c(c13)C(Cl)C(Cl)C4=O)C1C=COC1O2, consider physicochemical properties (Molecular weight: 381.17, logP: 3.23, Topological polar surface area: 74.97, HBD: 0... | Yes | COc1cc2c(c3oc(=O)c4c(c13)C(Cl)C(Cl)C4=O)C1C=COC1O2 | single_pred_Tox_AMES | 5,049 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: COc1ccc2c(ccc3c4c(ccc32)C(C)=CC4)c1, consider physicochemical properties (Molecular weight: 260.34, logP: 4.96, Topological polar surface area: 9.23, HBD: 0, HBA: 1, rotata... | Yes | COc1ccc2c(ccc3c4c(ccc32)C(C)=CC4)c1 | single_pred_Tox_AMES | 5,050 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Cc1cc2c(ccc3ccccc32)c2c1C(C)CC2 with descriptors MW: 246.35, logP: 5.35, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0, ... | Yes | Cc1cc2c(ccc3ccccc32)c2c1C(C)CC2 | single_pred_Tox_AMES | 5,051 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC1=CCc2c1cc(C)c1c2ccc2ccccc21 with descriptors MW: 244.34, logP: 5.26, Topological polar surface area: 0.00, Hydrogen bond donor: 0, Hydrogen bond acceptor: 0, rotatable bonds: 0, F... | Yes | CC1=CCc2c1cc(C)c1c2ccc2ccccc21 | single_pred_Tox_AMES | 5,052 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1c2c(c3ccc4ccccc4c3c1C)CCC2C, consider physicochemical properties (Molecular weight: 260.38, logP: 5.66, Topological polar surface area: 0.00, HBD: 0, HBA: 0, rotatable b... | Yes | Cc1c2c(c3ccc4ccccc4c3c1C)CCC2C | single_pred_Tox_AMES | 5,053 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify COc1cc2c(c3ccc4ccccc4c13)CCC2C using its calculated profile: Molecular weight: 262.35, logP: 5.05, TPSA: 9.23, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 1, Fsp3: 0.26, aromatic ring... | Yes | COc1cc2c(c3ccc4ccccc4c13)CCC2C | single_pred_Tox_AMES | 5,054 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1cc2c(c3ccc4ccccc4c13)CCC2C, assess using features MW: 246.35, logP: 5.35, TPSA: 0.00, HBD: 0, HBA: 0, rotatable bonds: 0, Fsp3: 0.26, aromatic rings: 3, heteroato... | Yes | Cc1cc2c(c3ccc4ccccc4c13)CCC2C | single_pred_Tox_AMES | 5,055 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC(=O)OC(c1ccc2c(c1)OCO2)C1CO1 using its calculated profile: Molecular weight: 236.22, logP: 1.42, TPSA: 57.29, HBD: 0, Hydrogen bond acceptor: 5, rotatable bonds: 3, Fsp3: 0.42, aromatic rin... | Yes | CC(=O)OC(c1ccc2c(c1)OCO2)C1CO1 | single_pred_Tox_AMES | 5,056 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES OC(c1ccc2c(c1)OCO2)C1CO1, assess using features MW: 194.19, logP: 0.85, TPSA: 51.22, HBD: 1, HBA: 4, rotatable bonds: 2, Fsp3: 0.40, aromatic rings: 1, heteroatoms: ... | Yes | OC(c1ccc2c(c1)OCO2)C1CO1 | single_pred_Tox_AMES | 5,057 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify c1ccc2c3c4c(ccc5cccc(c54)C4OC34)cc2c1 using its calculated profile: Molecular weight: 268.31, logP: 5.27, TPSA: 12.53, HBD: 0, Hydrogen bond acceptor: 1, rotatable bonds: 0, Fsp3: 0.10, aroma... | Yes | c1ccc2c3c4c(ccc5cccc(c54)C4OC34)cc2c1 | single_pred_Tox_AMES | 5,058 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES OC1C=Cc2c(ccc3cc4ccccc4cc23)C1O, assess using features MW: 262.31, logP: 3.41, TPSA: 40.46, HBD: 2, HBA: 2, rotatable bonds: 0, Fsp3: 0.11, aromatic rings: 3, hetero... | Yes | OC1C=Cc2c(ccc3cc4ccccc4cc23)C1O | single_pred_Tox_AMES | 5,059 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound Nc1ccc(-c2ccc(N)c(Cl)c2)c(Cl)c1 with descriptors MW: 253.13, logP: 3.82, Topological polar surface area: 52.04, Hydrogen bond donor: 2, Hydrogen bond acceptor: 2, rotatable bonds: 1,... | Yes | Nc1ccc(-c2ccc(N)c(Cl)c2)c(Cl)c1 | single_pred_Tox_AMES | 5,060 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify C=CC(OC(C)=O)c1ccc(OC)cc1 using its calculated profile: Molecular weight: 206.24, logP: 2.49, TPSA: 35.53, HBD: 0, Hydrogen bond acceptor: 3, rotatable bonds: 4, Fsp3: 0.25, aromatic rings: 1... | Yes | C=CC(OC(C)=O)c1ccc(OC)cc1 | single_pred_Tox_AMES | 5,061 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES C=CC(OC(C)=O)c1ccc(OC)c2ccccc12, assess using features MW: 256.30, logP: 3.64, TPSA: 35.53, HBD: 0, HBA: 3, rotatable bonds: 4, Fsp3: 0.19, aromatic rings: 2, hetero... | Yes | C=CC(OC(C)=O)c1ccc(OC)c2ccccc12 | single_pred_Tox_AMES | 5,062 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Nc1ccc(N)c(Cl)c1 using its calculated profile: Molecular weight: 142.59, logP: 1.50, TPSA: 52.04, HBD: 2, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.00, aromatic rings: 1, heteroa... | Yes | Nc1ccc(N)c(Cl)c1 | single_pred_Tox_AMES | 5,063 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1nc(N)c(C)c2c1[nH]c1ccccc12, consider physicochemical properties (Molecular weight: 211.27, logP: 2.92, Topological polar surface area: 54.70, HBD: 2, HBA: 2, rotatable b... | Yes | Cc1nc(N)c(C)c2c1[nH]c1ccccc12 | single_pred_Tox_AMES | 5,064 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CC1=NC(N)=CC2c3ccccc3NC12 using its calculated profile: Molecular weight: 199.26, logP: 1.84, TPSA: 50.41, HBD: 2, Hydrogen bond acceptor: 3, rotatable bonds: 0, Fsp3: 0.25, aromatic rings: 1... | Yes | CC1=NC(N)=CC2c3ccccc3NC12 | single_pred_Tox_AMES | 5,065 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1c2ccccc2cc2c3c(ccc12)C=CC(O)C3O, assess using features MW: 276.33, logP: 3.72, TPSA: 40.46, HBD: 2, HBA: 2, rotatable bonds: 0, Fsp3: 0.16, aromatic rings: 3, het... | Yes | Cc1c2ccccc2cc2c3c(ccc12)C=CC(O)C3O | single_pred_Tox_AMES | 5,066 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C=C3, assess using features MW: 276.33, logP: 3.72, TPSA: 40.46, HBD: 2, HBA: 2, rotatable bonds: 0, Fsp3: 0.16, aromatic rings: 3, h... | Yes | Cc1c2ccccc2cc2c3c(ccc12)C(O)C(O)C=C3 | single_pred_Tox_AMES | 5,067 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1cc(N)ccc1NOS(=O)(=O)O using its calculated profile: Molecular weight: 218.23, logP: 0.72, TPSA: 101.65, HBD: 3, Hydrogen bond acceptor: 5, rotatable bonds: 3, Fsp3: 0.14, aromatic rings: 1... | Yes | Cc1cc(N)ccc1NOS(=O)(=O)O | single_pred_Tox_AMES | 5,068 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=C(O)C1OC(N(O)c2ccc(-c3ccccc3)cc2)C(O)C(O)C1O with descriptors MW: 361.35, logP: 0.44, Topological polar surface area: 130.69, Hydrogen bond donor: 5, Hydrogen bond acceptor: 7, rot... | Yes | O=C(O)C1OC(N(O)c2ccc(-c3ccccc3)cc2)C(O)C(O)C1O | single_pred_Tox_AMES | 5,069 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(O)(C2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(C)(O)C1O, consider physicochemical properties (Molecular weight: 733.94, logP: 1.... | No | CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(O)(C2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(C)(O)C1O | single_pred_Tox_AMES | 5,070 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=NN1CCCC(Cl)C1, consider physicochemical properties (Molecular weight: 148.59, logP: 1.37, Topological polar surface area: 32.67, HBD: 0, HBA: 2, rotatable bonds: 1, Fsp3:... | Yes | O=NN1CCCC(Cl)C1 | single_pred_Tox_AMES | 5,071 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound OC1c2c(cc3ccc4cccc5ccc2c3c45)C2OC2C1O with descriptors MW: 302.33, logP: 3.43, Topological polar surface area: 52.99, Hydrogen bond donor: 2, Hydrogen bond acceptor: 3, rotatable bon... | Yes | OC1c2c(cc3ccc4cccc5ccc2c3c45)C2OC2C1O | single_pred_Tox_AMES | 5,072 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound O=NN1CCC(c2ccccc2)CC1 with descriptors MW: 190.25, logP: 2.55, Topological polar surface area: 32.67, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp3: 0.4... | Yes | O=NN1CCC(c2ccccc2)CC1 | single_pred_Tox_AMES | 5,073 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES c1ccc2c(c1)ccc1c3ccccc3c(C3CO3)cc21, assess using features MW: 270.33, logP: 5.22, TPSA: 12.53, HBD: 0, HBA: 1, rotatable bonds: 1, Fsp3: 0.10, aromatic rings: 4, he... | Yes | c1ccc2c(c1)ccc1c3ccccc3c(C3CO3)cc21 | single_pred_Tox_AMES | 5,074 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: Cc1c2ccccc2c(C2CO2)c2ccccc12, consider physicochemical properties (Molecular weight: 234.30, logP: 4.37, Topological polar surface area: 12.53, HBD: 0, HBA: 1, rotatable bo... | Yes | Cc1c2ccccc2c(C2CO2)c2ccccc12 | single_pred_Tox_AMES | 5,075 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CNC1CC(OC2CC(O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O, consider physicochemical properties (Molecular weight: 541.55, logP: 1.29, Topological polar surfa... | Yes | CNC1CC(OC2CC(O)(C(C)=O)Cc3c(O)c4c(c(O)c32)C(=O)c2c(OC)cccc2C4=O)OC(C)C1O | single_pred_Tox_AMES | 5,076 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)C2C=COC2O1 using its calculated profile: Molecular weight: 338.27, logP: 1.92, TPSA: 113.29, HBD: 3, Hydrogen bond acceptor: 7, rotatable bonds: 0, Fsp3: 0... | Yes | O=C1c2cc(O)cc(O)c2C(=O)c2c1cc1c(c2O)C2C=COC2O1 | single_pred_Tox_AMES | 5,077 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound CC1CC2OC(=O)C(C)C2CC2(C)C(O)CC(O)CC12 with descriptors MW: 282.38, logP: 1.73, Topological polar surface area: 66.76, Hydrogen bond donor: 2, Hydrogen bond acceptor: 4, rotatable bon... | Yes | CC1CC2OC(=O)C(C)C2CC2(C)C(O)CC(O)CC12 | single_pred_Tox_AMES | 5,078 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify Cc1ccc2cc3c4c(ccc3c3c2c1CC3)C=CC(O)C4O using its calculated profile: Molecular weight: 302.37, logP: 3.82, TPSA: 40.46, HBD: 2, Hydrogen bond acceptor: 2, rotatable bonds: 0, Fsp3: 0.24, arom... | Yes | Cc1ccc2cc3c4c(ccc3c3c2c1CC3)C=CC(O)C4O | single_pred_Tox_AMES | 5,079 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: OCC1CCC(n2cnc3c(O)ncnc32)O1, consider physicochemical properties (Molecular weight: 236.23, logP: 0.20, Topological polar surface area: 93.29, HBD: 2, HBA: 7, rotatable bon... | Yes | OCC1CCC(n2cnc3c(O)ncnc32)O1 | single_pred_Tox_AMES | 5,080 |
Background: Mutagenicity, often determined via the Ames bacterial reverse mutation assay, indicates whether a molecule induces genetic changes. For SMILES CC1CCCCN1N=O, assess using features MW: 128.18, logP: 1.54, TPSA: 32.67, HBD: 0, HBA: 2, rotatable bonds: 1, Fsp3: 1.00, aromatic rings: 0, heteroatoms: 3, formal ch... | Yes | CC1CCCCN1N=O | single_pred_Tox_AMES | 5,081 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: c1cc2c(cc1CC1CO1)OCO2, consider physicochemical properties (Molecular weight: 178.19, logP: 1.36, Topological polar surface area: 30.99, HBD: 0, HBA: 3, rotatable bonds: 2,... | Yes | c1cc2c(cc1CC1CO1)OCO2 | single_pred_Tox_AMES | 5,082 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify N=c1ccn(C2CCC(CO)O2)c(=O)[nH]1 using its calculated profile: Molecular weight: 211.22, logP: -0.67, TPSA: 91.10, HBD: 3, Hydrogen bond acceptor: 5, rotatable bonds: 2, Fsp3: 0.56, aromatic ri... | Yes | N=c1ccn(C2CCC(CO)O2)c(=O)[nH]1 | single_pred_Tox_AMES | 5,083 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: O=C(O)C1(O)CC(O)C(O)C(O)C1, consider physicochemical properties (Molecular weight: 192.17, logP: -2.32, Topological polar surface area: 118.22, HBD: 5, HBA: 5, rotatable bo... | No | O=C(O)C1(O)CC(O)C(O)C(O)C1 | single_pred_Tox_AMES | 5,084 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1, consider physicochemical properties (Molecular weight: 314.27, logP: 3.61, Topological polar surface area: 71.06, HBD: 0, HBA: 6, ro... | No | COP(=O)(OC)O/C(C)=C/C(=O)OC(C)c1ccccc1 | single_pred_Tox_AMES | 5,085 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: ClC1CO1, consider physicochemical properties (Molecular weight: 78.50, logP: 0.58, Topological polar surface area: 12.53, HBD: 0, HBA: 1, rotatable bonds: 0, Fsp3: 1.00, ar... | Yes | ClC1CO1 | single_pred_Tox_AMES | 5,086 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl using its calculated profile: Molecular weight: 413.81, logP: 5.66, TPSA: 0.00, HBD: 0, Hydrogen bond acceptor: 0, rotatable bonds: 3, Fsp3: 1.00, a... | Yes | ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl | single_pred_Tox_AMES | 5,087 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)O using its calculated profile: Molecular weight: 444.58, logP: 6.36, TPSA: 53.01, HBD: 1, Hydrogen bond acceptor: 4, rotatable bonds: 8, Fs... | Yes | CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2c1ccccc1C(=O)O | single_pred_Tox_AMES | 5,088 |
The Ames assay is widely used to estimate mutagenicity, i.e., the potential of a compound to cause genetic alterations. Classify CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C using its calculated profile: Molecular weight: 414.72, logP: 8.02, TPSA: 20.23, HBD: 1, Hydrogen bond acceptor: 1, rotatable bonds: 6, Fsp3:... | No | CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C | single_pred_Tox_AMES | 5,089 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCCCCCCCCCCCOCCO, consider physicochemical properties (Molecular weight: 230.39, logP: 3.92, Topological polar surface area: 29.46, HBD: 1, HBA: 2, rotatable bonds: 13, Fsp... | No | CCCCCCCCCCCCOCCO | single_pred_Tox_AMES | 5,090 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CCOP(=S)(CC)Sc1ccccc1, consider physicochemical properties (Molecular weight: 246.34, logP: 4.14, Topological polar surface area: 9.23, HBD: 0, HBA: 3, rotatable bonds: 5, ... | No | CCOP(=S)(CC)Sc1ccccc1 | single_pred_Tox_AMES | 5,091 |
Mutagenicity refers to the capacity of a chemical to trigger genetic mutations, most often assessed with the Ames test. Evaluate compound C=C(C)C1CC=C(C)C(OC(C)=O)C1 with descriptors MW: 194.27, logP: 2.85, Topological polar surface area: 26.30, Hydrogen bond donor: 0, Hydrogen bond acceptor: 2, rotatable bonds: 2, Fsp... | No | C=C(C)C1CC=C(C)C(OC(C)=O)C1 | single_pred_Tox_AMES | 5,092 |
Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the Ames bacterial reverse mutation assay. Given SMILES: CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OC)c-2cc1C, consider physicochemical properties (Molecular weight: 428.53, logP: 5.96, Topological polar surface area: 63.83, HB... | No | CC/N=c1\cc2oc3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OC)c-2cc1C | single_pred_Tox_AMES | 5,093 |
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