smiles stringlengths 3 105 | problems stringlengths 291 881 | solutions stringclasses 2
values | id int64 0 1.07k |
|---|---|---|---|
Cc1cc(=O)oc2ccc3c(c12)C1(C)OOC1(C)O3 | The test checks if a compound causes genetic mutations. For Cc1cc(=O)oc2ccc3c(c12)C1(C)OOC1(C)O3 with features (BCUT2D_MRLOW: -0.59, ATSC2pe: 2.66, BCUT2D_MWHI: 17.29, BCUTse-1h: 3.77, MinAbsPartialCharge: 0.34) and physicochemical (MW 260.24499999999995, logP 2.3870200000000006, TPSA 57.900000000000006, HBD 0, HBA 5, ... | Yes | 0 |
CN(CC(O)CO)N=O | Background: Ames detects mutagenicity. Assess CN(CC(O)CO)N=O with properties — BCUTse-1l=2.59, BCUTdv-1h=6.04, BCUT2D_MRHI=4.54, BCUTse-1h=3.74, BCUTi-1h=14.66 and physicochemical (MW 134.135, logP -1.0472, TPSA 73.13, HBD 2, HBA 4, rotatable bonds 4, Fsp3 1.0, aromatic rings 0, heteroatoms 5, formal charge 0). Output ... | Yes | 1 |
O=[N+]([O-])c1ccc(OC2CO2)cc1 | Background: Ames detects mutagenicity. Assess O=[N+]([O-])c1ccc(OC2CO2)cc1 with properties — MinAbsPartialCharge=0.27, BCUT2D_MRHI=5.36, BCUTdv-1h=7.00, BCUTse-1h=3.76, BCUT2D_MWHI=16.76 and physicochemical (MW 181.14699999999996, logP 1.3298999999999999, TPSA 64.9, HBD 0, HBA 4, rotatable bonds 3, Fsp3 0.25, aromatic ... | Yes | 2 |
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1 and properties BCUTdv-1h=7.01, ATSC2pe=6.79, BCUT2D_MWHI=35.50, BCUTi-1h=17.43, MinEStateIndex=-4.61, consider physicochemical proper... | No | 3 |
Cc1ccc2c(ccc3ccccc32)c1 | Background: Ames detects mutagenicity. Assess Cc1ccc2c(ccc3ccccc32)c1 with properties — MinEStateIndex=1.31, BCUT2D_MRLOW=1.51, BCUT2D_MWHI=14.03, BCUTi-1h=11.64, BCUTse-1l=2.38 and physicochemical (MW 192.261, logP 4.301420000000003, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.06666666666666667, aromatic rings 3... | Yes | 4 |
OC[PH](CO)(CO)CO | The test checks if a compound causes genetic mutations. For OC[PH](CO)(CO)CO with features (BCUT2D_MWHI: nan, BCUT2D_MWLOW: nan, MinAbsPartialCharge: nan, BCUTi-1h: 13.63, RPCG: nan) and physicochemical (MW 156.118, logP -1.4645000000000001, TPSA 80.92, HBD 4, HBA 4, rotatable bonds 4, Fsp3 1.0, aromatic rings 0, heter... | No | 5 |
C/C=C/c1ccc(OC)cc1 | For C/C=C/c1ccc(OC)cc1 with features BCUTs-1l=1.52, AATSC1c=-0.00, ATSC2pe=-0.30, BCUTse-1l=2.43, BCUTi-1h=13.63 and physicochemical MW 148.20499999999998, logP 2.728300000000001, TPSA 9.23, HBD 0, HBA 1, rotatable bonds 2, Fsp3 0.2, aromatic rings 1, heteroatoms 1, formal charge 0, classify as mutagenic or not. Yes/No... | No | 6 |
c1ccc2c(c1)-c1cc3c(cc1C1NC21)-c1ccccc1C1NC31 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: c1ccc2c(c1)-c1cc3c(cc1C1NC21)-c1ccccc1C1NC31 and properties ATSC2pe=-0.65, BCUTdv-1h=4.25, BCUT2D_MWLOW=9.78, MinEStateIndex=0.50, BalabanJ=1.55, consider physicochemical pr... | Yes | 7 |
COc1nsc2cccc([N+](=O)[O-])c12 | Background: Ames detects mutagenicity. Assess COc1nsc2cccc([N+](=O)[O-])c12 with properties — BCUT2D_MWLOW=10.21, AATSC1c=-0.01, BCUT2D_MRHI=7.13, BCUTse-1h=3.76, BCUTi-1h=14.59 and physicochemical (MW 210.21399999999997, logP 2.2131000000000007, TPSA 65.26, HBD 0, HBA 5, rotatable bonds 2, Fsp3 0.125, aromatic rings 2... | Yes | 8 |
CC(C)=CCC1CCCC1=O | For CC(C)=CCC1CCCC1=O with features BCUTs-1l=1.23, RPCG=0.20, AATSC1c=-0.00, BCUT2D_MWHI=16.14, BCUTi-1h=13.64 and physicochemical MW 152.237, logP 2.711900000000001, TPSA 17.07, HBD 0, HBA 1, rotatable bonds 2, Fsp3 0.7, aromatic rings 0, heteroatoms 1, formal charge 0, classify as mutagenic or not. Yes/No. | No | 9 |
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC | The test checks if a compound causes genetic mutations. For CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC with features (BCUT2D_MWLOW: 10.07, AATSC1c: -0.01, BCUTse-1h: 3.72, ATSC2pe: 1.26, BCUTi-1h: 13.64) and physicochemical (MW 514.8570000000005, logP 9.428, TPSA 52.60000000000001, HBD 0, HBA 5, rotatable bonds 28, Fsp3... | No | 10 |
CCOC(=O)N(CC)N=O | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCOC(=O)N(CC)N=O and properties BCUTs-1l=1.46, BCUTdv-1h=6.04, RPCG=0.42, BCUTse-1h=3.74, BCUTi-1h=14.66, consider physicochemical properties (MW 146.146, logP 1.1462, TPSA ... | Yes | 11 |
CCCCCCN(N=O)C(N)=O | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCCCCN(N=O)C(N)=O and properties MinAbsPartialCharge=0.34, BCUTdv-1h=6.04, BCUTs-1l=1.32, BCUTse-1h=3.74, BCUTi-1h=14.66, consider physicochemical properties (MW 173.216, l... | Yes | 12 |
O=C(C(=O)c1ccccc1)c1ccccc1 | The test checks if a compound causes genetic mutations. For O=C(C(=O)c1ccccc1)c1ccccc1 with features (VSA_EState5: -0.93, MinAbsPartialCharge: 0.23, BCUT2D_MRHI: 6.49, BCUTse-1l: 2.44, BCUTi-1h: 13.64) and physicochemical (MW 210.232, logP 2.752200000000001, TPSA 34.14, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.0, aromat... | No | 13 |
Cc1ccccc1OCC1CO1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: Cc1ccccc1OCC1CO1 and properties BalabanJ=1.96, BCUTse-1l=2.44, ATSC2pe=-0.85, BCUTs-1l=1.25, BCUT2D_MWHI=16.60, consider physicochemical properties (MW 164.20399999999998, l... | Yes | 14 |
Oc1c(Cl)cccc1Cl | Background: Ames detects mutagenicity. Assess Oc1c(Cl)cccc1Cl with properties — BCUT2D_MWHI=35.50, BCUT2D_MRLOW=0.48, BCUTs-1l=1.29, BCUTse-1l=2.44, BCUTi-1h=13.62 and physicochemical (MW 163.003, logP 2.699, TPSA 20.23, HBD 1, HBA 1, rotatable bonds 0, Fsp3 0.0, aromatic rings 1, heteroatoms 3, formal charge 0). Outpu... | No | 15 |
Nc1ccccc1SCSc1ccccc1N | For Nc1ccccc1SCSc1ccccc1N with features qed=0.50, RPCG=0.11, MaxAbsPartialCharge=0.40, BCUTi-1h=14.54, MinEStateIndex=0.83 and physicochemical MW 262.403, logP 3.6929000000000016, TPSA 52.04, HBD 2, HBA 4, rotatable bonds 4, Fsp3 0.07692307692307693, aromatic rings 2, heteroatoms 4, formal charge 0, classify as mutagen... | Yes | 16 |
Cc1ccncc1 | For Cc1ccncc1 with features BCUTs-1l=1.53, BCUTse-1l=2.46, AATSC1c=-0.00, BCUT2D_MWHI=14.60, BCUT2D_MRHI=5.05 and physicochemical MW 93.12899999999999, logP 1.39002, TPSA 12.89, HBD 0, HBA 1, rotatable bonds 0, Fsp3 0.16666666666666666, aromatic rings 1, heteroatoms 1, formal charge 0, classify as mutagenic or not. Yes... | No | 17 |
CC(=O)Oc1ccc2c(c1)OC1(C)OOC21C | For CC(=O)Oc1ccc2c(c1)OC1(C)OOC21C with features BCUTse-1l=2.44, ATSC2pe=2.66, BCUT2D_MWHI=17.29, BCUTse-1h=3.77, BCUT2D_MWLOW=9.89 and physicochemical MW 236.22299999999996, logP 1.8974999999999997, TPSA 53.99000000000001, HBD 0, HBA 5, rotatable bonds 1, Fsp3 0.4166666666666667, aromatic rings 1, heteroatoms 5, forma... | Yes | 18 |
Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 | The test checks if a compound causes genetic mutations. For Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 with features (AATSC1c: -0.01, MaxAbsPartialCharge: 0.40, BCUT2D_MWHI: 16.63, BCUTse-1h: 3.76, BCUTi-1h: 14.59) and physicochemical (MW 226.235, logP 2.7482000000000006, TPSA 69.16, HBD 1, HBA 3, rotatable bonds 1, Fsp3 0.... | Yes | 19 |
c1ccc2c(c1)-c1ccc3ccccc3c1C1NC21 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: c1ccc2c(c1)-c1ccc3ccccc3c1C1NC21 and properties BCUT2D_MWHI=15.15, BalabanJ=1.94, MinEStateIndex=0.51, BCUTdv-1h=4.28, BCUT2D_MWLOW=9.83, consider physicochemical properties... | Yes | 20 |
Cc1ccc2ccccc2c1[N+](=O)[O-] | For Cc1ccc2ccccc2c1[N+](=O)[O-] with features BCUTdv-1h=7.00, BCUTs-1l=1.38, BCUT2D_MWHI=16.63, BalabanJ=2.90, BCUTse-1h=3.76 and physicochemical MW 187.19799999999998, logP 3.056420000000002, TPSA 43.14, HBD 0, HBA 2, rotatable bonds 1, Fsp3 0.09090909090909091, aromatic rings 2, heteroatoms 3, formal charge 0, classi... | Yes | 21 |
CC(C)(C)c1ccc(OC[C@H]2CO2)cc1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(C)(C)c1ccc(OC[C@H]2CO2)cc1 and properties BCUT2D_MWLOW=9.87, BalabanJ=1.96, BCUTi-1h=13.63, ATSC2pe=-0.40, BCUT2D_MWHI=16.60, consider physicochemical properties (MW 206.... | Yes | 22 |
COc1ccc(CNC(=O)C(C)Br)cc1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: COc1ccc(CNC(=O)C(C)Br)cc1 and properties BCUTs-1l=1.02, qed=0.85, RPCG=0.16, BCUT2D_MWHI=79.92, ATSC2pe=-0.07, consider physicochemical properties (MW 272.142, logP 2.094799... | Yes | 23 |
ClCc1cccc(CCl)c1 | Background: Ames detects mutagenicity. Assess ClCc1cccc(CCl)c1 with properties — BCUT2D_MRLOW=1.32, BCUTse-1l=2.44, BCUTs-1h=2.25, AATSC1c=-0.00, BCUTi-1h=12.98 and physicochemical (MW 175.058, logP 3.164200000000002, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 2, Fsp3 0.25, aromatic rings 1, heteroatoms 2, formal charge 0... | No | 24 |
CC1=CC[C@H]2C[C@@H]1C2(C)C | Background: Ames detects mutagenicity. Assess CC1=CC[C@H]2C[C@@H]1C2(C)C with properties — BCUTdv-1h=4.06, ATSC2pe=0.22, BCUT2D_MRHI=5.21, BCUT2D_MWHI=14.54, BCUTi-1h=11.55 and physicochemical (MW 136.238, logP 2.9987000000000013, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.8, aromatic rings 0, heteroatoms 0, for... | No | 25 |
O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC=C2 | The test checks if a compound causes genetic mutations. For O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC=C2 with features (MaxAbsPartialCharge: 0.28, BCUTse-1h: 3.76, BCUT2D_MWHI: 16.63, BCUT2D_MRHI: 6.26, BCUTse-1l: 2.37) and physicochemical (MW 299.32900000000006, logP 5.451600000000003, TPSA 43.14, HBD 0, HBA 2, rotat... | Yes | 26 |
CCCCN(N=O)/C(C=O)=N/O | For CCCCN(N=O)/C(C=O)=N/O with features qed=0.17, MaxAbsPartialCharge=0.41, BCUT2D_MRHI=6.26, BCUTse-1h=3.74, BCUTi-1h=14.66 and physicochemical MW 173.172, logP 0.7565000000000002, TPSA 82.33, HBD 1, HBA 5, rotatable bonds 5, Fsp3 0.6666666666666666, aromatic rings 0, heteroatoms 6, formal charge 0, classify as mutage... | Yes | 27 |
Cc1ccc(NN=NCc2ccccc2)cc1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: Cc1ccc(NN=NCc2ccccc2)cc1 and properties BCUTs-1l=1.43, BCUTse-1l=2.44, MinEStateIndex=0.60, AATSC1c=-0.00, BCUTi-1h=14.76, consider physicochemical properties (MW 225.295000... | Yes | 28 |
CN(C)NC(=O)CCC(=O)O | The test checks if a compound causes genetic mutations. For CN(C)NC(=O)CCC(=O)O with features (BCUT2D_MWLOW: 10.29, MaxAbsPartialCharge: 0.48, BCUTs-1l: 1.37, ATSC2pe: 1.02, BCUTi-1h: 14.64) and physicochemical (MW 160.173, logP -0.556, TPSA 69.64, HBD 2, HBA 3, rotatable bonds 4, Fsp3 0.6666666666666666, aromatic ring... | No | 29 |
Cc1c2ccccc2c(CO)c2ccccc12 | Background: Ames detects mutagenicity. Assess Cc1c2ccccc2c(CO)c2ccccc12 with properties — BCUT2D_MWLOW=9.93, BCUTdv-1h=5.00, RPCG=0.21, BCUTi-1h=13.62, BCUTse-1l=2.38 and physicochemical (MW 222.28699999999998, logP 3.793720000000002, TPSA 20.23, HBD 1, HBA 1, rotatable bonds 1, Fsp3 0.125, aromatic rings 3, heteroatom... | Yes | 30 |
CC(=O)c1ccccc1 | For CC(=O)c1ccccc1 with features BCUT2D_MWLOW=10.15, BalabanJ=2.98, BCUTse-1l=2.44, BCUT2D_MWHI=16.14, BCUTi-1h=13.64 and physicochemical MW 120.15099999999995, logP 1.8892, TPSA 17.07, HBD 0, HBA 1, rotatable bonds 1, Fsp3 0.125, aromatic rings 1, heteroatoms 1, formal charge 0, classify as mutagenic or not. Yes/No. | No | 31 |
CN(C)CCOC(c1ccccc1)c1ccccc1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CN(C)CCOC(c1ccccc1)c1ccccc1 and properties AATSC1c=-0.00, BCUTs-1l=1.27, qed=0.78, BCUTse-1l=2.43, BCUT2D_MRHI=5.29, consider physicochemical properties (MW 255.361000000000... | No | 32 |
O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C(O)C(O)C=C4 | Background: Ames detects mutagenicity. Assess O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C(O)C(O)C=C4 with properties — AATSC1c=-0.01, MinEStateIndex=-1.01, BCUT2D_MWHI=16.63, BCUT2D_MRHI=6.25, BCUTse-1l=2.37 and physicochemical (MW 331.327, logP 3.913300000000002, TPSA 83.60000000000001, HBD 2, HBA 4, rotatable bonds 1, F... | Yes | 33 |
O=[N+]([O-])C(Cl)(Cl)Cl | The test checks if a compound causes genetic mutations. For O=[N+]([O-])C(Cl)(Cl)Cl with features (RPCG: 0.85, BCUTi-1h: 14.59, BCUT2D_MRHI: 6.65, BCUTse-1h: 3.76, AvgIpc: 1.31) and physicochemical (MW 164.37500000000003, logP 1.5908, TPSA 43.14, HBD 0, HBA 2, rotatable bonds 0, Fsp3 1.0, aromatic rings 0, heteroatoms ... | Yes | 34 |
COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1Cl | For COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1Cl with features ATSC2pe=-0.42, BCUT2D_MRHI=6.28, BCUT2D_MWHI=35.50, BCUTse-1h=3.76, BCUTi-1h=14.60 and physicochemical MW 235.627, logP 0.452, TPSA 90.42, HBD 1, HBA 6, rotatable bonds 5, Fsp3 0.5714285714285714, aromatic rings 1, heteroatoms 8, formal charge 0, classify as mutage... | Yes | 35 |
O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1 | The test checks if a compound causes genetic mutations. For O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1 with features (BCUTdv-1h: 7.01, MaxAbsPartialCharge: 0.29, BCUTse-1l: 2.44, BCUTse-1h: 3.76, BCUTi-1h: 14.60) and physicochemical (MW 294.004, logP 2.1076, TPSA 86.28, HBD 0, HBA 4, rotatable bonds 2, Fsp3 0.0, aromatic ri... | Yes | 36 |
O=[N+]([O-])c1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1O2 | Background: Ames detects mutagenicity. Assess O=[N+]([O-])c1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1O2 with properties — BCUTdv-1h=7.01, BCUT2D_MWLOW=10.20, BCUTse-1l=2.44, BCUTi-1h=14.60, BCUT2D_MWHI=16.63 and physicochemical (MW 274.188, logP 3.4010000000000016, TPSA 104.74000000000001, HBD 0, HBA 6, rotatable bonds 2, Fsp3 ... | Yes | 37 |
CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 and properties BCUTs-1l=1.24, MaxAbsPartialCharge=0.51, ATSC2pe=1.19, BCUTi-1h=13.64, MinAbsPartialCharge=0.34, consider physicochemical... | No | 38 |
Cc1cc2ccccc2c2ccc3c(c12)C=CC(=O)C3=O | Background: Ames detects mutagenicity. Assess Cc1cc2ccccc2c2ccc3c(c12)C=CC(=O)C3=O with properties — MinAbsPartialCharge=0.23, MaxAbsPartialCharge=0.29, BCUTi-1h=13.64, BCUT2D_MWLOW=9.87, BCUTse-1l=2.38 and physicochemical (MW 272.303, logP 4.080020000000003, TPSA 34.14, HBD 0, HBA 2, rotatable bonds 0, Fsp3 0.05263157... | Yes | 39 |
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C | Background: Ames detects mutagenicity. Assess CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C with properties — BCUT2D_MWLOW=9.94, BCUT2D_MRHI=4.75, BCUTdv-1h=6.11, BCUT2D_MWHI=17.22, BCUTse-1h=3.77 and physicochemical (MW 290.444, logP 4.817200000000005, TPSA 36.92, HBD 0, HBA 4, rotatable bonds 7, Fsp3 1.0, aromatic rings 0, he... | No | 40 |
C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C(C)(C)O)C3 and properties BCUTdv-1h=6.04, ATSC2pe=2.19, BalabanJ=2.13, BCUTse-1h=3.73, MaxAbsPartialCharge=0.49, consider physicochemical pr... | Yes | 41 |
Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1 | The test checks if a compound causes genetic mutations. For Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1 with features (BCUTse-1l: 2.44, MaxAbsPartialCharge: 0.40, BCUT2D_MWHI: 15.13, BCUTi-1h: 14.74, RPCG: 0.06) and physicochemical (MW 346.39800000000014, logP 4.846200000000002, TPSA 153.51999999999998, HBD 4, HBA 8, ro... | Yes | 42 |
OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1 and properties BCUTse-1l=2.43, BCUTdv-1h=5.04, BCUTs-1l=1.26, BCUT2D_MRHI=5.25, BalabanJ=1.58, consider physicochemical properties (MW 292.3... | No | 43 |
O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O and properties BCUT2D_MWHI=35.50, BCUTse-1l=2.43, ATSC2pe=1.50, BCUTs-1l=1.30, MinAbsPartialCharge=0.34, consider physicochemical propertie... | No | 44 |
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1 | Background: Ames detects mutagenicity. Assess CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1 with properties — MinEStateIndex=-2.98, BCUTse-1h=3.77, ATSC2pe=1.86, BCUT2D_MWHI=32.23, BCUTi-1h=14.64 and physicochemical (MW 287.297, logP 0.6406000000000001, TPSA 106.02, HBD 0, HBA 7, rotatable bonds 3, Fsp3 0.5, aromatic rings... | Yes | 45 |
O=[N+]([O-])c1ccc(C2OCC3(CO)COC(c4ccc([N+](=O)[O-])cc4)N23)cc1 | Background: Ames detects mutagenicity. Assess O=[N+]([O-])c1ccc(C2OCC3(CO)COC(c4ccc([N+](=O)[O-])cc4)N23)cc1 with properties — MaxAbsPartialCharge=0.39, BCUTdv-1h=7.01, BCUT2D_MWHI=16.63, BalabanJ=1.67, BCUTi-1h=14.60 and physicochemical (MW 387.348, logP 2.2939, TPSA 128.21000000000004, HBD 1, HBA 8, rotatable bonds 5... | Yes | 46 |
CCOP(=S)(OCC(C)C)SCCl | For CCOP(=S)(OCC(C)C)SCCl with features BCUT2D_MWHI=35.50, BCUT2D_MWLOW=10.25, BalabanJ=3.99, MinAbsPartialCharge=0.25, BCUTi-1h=13.63 and physicochemical MW 262.764, logP 3.8495000000000035, TPSA 18.46, HBD 0, HBA 4, rotatable bonds 7, Fsp3 1.0, aromatic rings 0, heteroatoms 6, formal charge 0, classify as mutagenic o... | No | 47 |
CNC1=C2CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CNC1=C2CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1 and properties BCUT2D_MWLOW=9.91, qed=0.86, ATSC2pe=-1.75, VSA_EState5=2.07, RPCG=0.07, consider physicochemical properties (... | No | 48 |
CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c1ccccc1 | For CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c1ccccc1 with features MaxAbsPartialCharge=0.33, BCUT2D_MWLOW=10.20, ATSC2pe=1.93, BCUTdv-1h=6.03, BCUTse-1l=2.44 and physicochemical MW 364.1950000000001, logP 3.5012000000000025, TPSA 55.839999999999996, HBD 0, HBA 4, rotatable bonds 4, Fsp3 0.125, aromatic rings 2, heteroatoms 6, for... | Yes | 49 |
c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 | The test checks if a compound causes genetic mutations. For c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12 with features (BCUT2D_MRHI: 6.17, RPCG: 0.08, BCUT2D_MRLOW: 1.73, BCUTi-1h: 11.64, BCUTse-1l: 2.40) and physicochemical (MW 252.31599999999997, logP 5.640400000000003, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.0, arom... | Yes | 50 |
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 | For O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 with features BCUTs-1l=1.32, AATSC1c=-0.04, MaxAbsPartialCharge=0.50, BCUTse-1l=2.38, MinAbsPartialCharge=0.34 and physicochemical MW 302.194, logP 1.3127999999999997, TPSA 141.34, HBD 4, HBA 8, rotatable bonds 0, Fsp3 0.0, aromatic rings 4, heteroatoms 8, formal charge 0,... | No | 51 |
ClC(Cl)(Cl)[C@@H]1CO1 | The test checks if a compound causes genetic mutations. For ClC(Cl)(Cl)[C@@H]1CO1 with features (BCUTse-1h: 3.68, BCUTs-1l: 1.07, BCUT2D_MRHI: 6.68, BCUTi-1h: 13.63, BCUT2D_MWHI: 35.58) and physicochemical (MW 161.415, logP 1.7553999999999998, TPSA 12.53, HBD 0, HBA 1, rotatable bonds 0, Fsp3 1.0, aromatic rings 0, het... | Yes | 52 |
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | Background: Ames detects mutagenicity. Assess COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC with properties — BCUT2D_MRHI=5.55, VSA_EState5=2.23, BCUTse-1l=2.44, ATSC2pe=-0.31, qed=0.85 and physicochemical (MW 290.32300000000004, logP 1.2575999999999998, TPSA 105.51, HBD 2, HBA 7, rotatable bonds 5, Fsp3 0.2857142857142857, aromatic... | No | 53 |
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 | For CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 with features BCUTse-1l=2.44, BCUT2D_MWLOW=9.97, BalabanJ=1.42, ATSC2pe=-0.60, BCUT2D_MWHI=16.61 and physicochemical MW 303.358, logP 0.9180999999999995, TPSA 62.3, HBD 1, HBA 5, rotatable bonds 4, Fsp3 0.5882352941176471, aromatic rings 1, heteroatoms 5, formal charge 0, class... | No | 54 |
CCCCSCCC(N)C(=O)O | The test checks if a compound causes genetic mutations. For CCCCSCCC(N)C(=O)O with features (BCUT2D_MWHI: 32.17, BCUT2D_MWLOW: 10.24, MaxAbsPartialCharge: 0.48, BCUTse-1h: 3.71, ATSC2pe: 1.06) and physicochemical (MW 191.296, logP 1.3216999999999999, TPSA 63.32000000000001, HBD 2, HBA 3, rotatable bonds 7, Fsp3 0.875, ... | No | 55 |
Clc1cc(Cl)c(Cl)c(Cl)c1Cl | For Clc1cc(Cl)c(Cl)c(Cl)c1Cl with features BCUTs-1h=2.12, AATSC1c=-0.00, BCUTs-1l=1.26, BCUTse-1l=2.44, BCUTi-1h=12.98 and physicochemical MW 250.339, logP 4.9536, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.0, aromatic rings 1, heteroatoms 5, formal charge 0, classify as mutagenic or not. Yes/No. | No | 56 |
CC(N)C(O)c1ccccc1 | The test checks if a compound causes genetic mutations. For CC(N)C(O)c1ccccc1 with features (qed: 0.66, ATSC2pe: -0.14, BCUTse-1l: 2.44, BCUTdv-1h: 5.01, BCUT2D_MRHI: 5.18) and physicochemical (MW 151.20899999999997, logP 1.0672000000000001, TPSA 46.25, HBD 2, HBA 2, rotatable bonds 2, Fsp3 0.3333333333333333, aromatic... | No | 57 |
Clc1ccccc1 | The test checks if a compound causes genetic mutations. For Clc1ccccc1 with features (ATSC2pe: -0.05, BCUTs-1l: 1.30, AATSC1c: -0.00, BCUTse-1l: 2.45, BCUTi-1h: 12.97) and physicochemical (MW 112.55899999999997, logP 2.34, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.0, aromatic rings 1, heteroatoms 1, formal char... | No | 58 |
CCCCN(N)CCCC | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCCN(N)CCCC and properties BCUTi-1l=11.09, MinEStateIndex=1.05, BCUT2D_MWHI=15.39, BCUT2D_MRHI=4.47, BCUTi-1h=14.65, consider physicochemical properties (MW 144.262, logP 1... | No | 59 |
O=C(O)CCCOc1ccc(Cl)cc1Cl | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=C(O)CCCOc1ccc(Cl)cc1Cl and properties BCUTse-1h=3.71, BCUT2D_MWHI=35.50, BCUTse-1l=2.44, BCUTi-1h=13.64, BCUTs-1l=1.30, consider physicochemical properties (MW 249.0930000... | No | 60 |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | For Cc1cccc(C(=O)O)c1[N+](=O)[O-] with features BCUTdv-1h=7.00, MinEStateIndex=-1.28, BCUT2D_MWHI=16.63, MinAbsPartialCharge=0.34, BCUTse-1h=3.76 and physicochemical MW 181.147, logP 1.60142, TPSA 80.44, HBD 1, HBA 3, rotatable bonds 2, Fsp3 0.125, aromatic rings 1, heteroatoms 5, formal charge 0, classify as mutagenic... | Yes | 61 |
CCCC=O | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCC=O and properties BCUTse-1l=2.57, AvgIpc=1.41, BCUTse-1h=3.70, BCUT2D_MWHI=16.13, BCUTi-1h=13.64, consider physicochemical properties (MW 72.107, logP 0.9854, TPSA 17.07... | No | 62 |
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21 | For O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21 with features BCUTs-1l=1.36, BalabanJ=2.26, MaxAbsPartialCharge=0.51, BCUT2D_MWLOW=9.81, ATSC2pe=-1.44 and physicochemical MW 358.3500000000001, logP 0.6816, TPSA 139.12, HBD 6, HBA 8, rotatable bonds 6, Fsp3 0.2222222222222222, aromatic rings 2, heteroatoms 8, formal ch... | Yes | 63 |
CC(=O)Nc1ccc2c3c(cccc13)-c1cc(O)ccc1-2 | The test checks if a compound causes genetic mutations. For CC(=O)Nc1ccc2c3c(cccc13)-c1cc(O)ccc1-2 with features (RPCG: 0.20, BCUTse-1h: 3.70, MaxAbsPartialCharge: 0.51, BCUT2D_MRHI: 6.19, BCUTse-1l: 2.40) and physicochemical (MW 275.307, logP 4.151200000000002, TPSA 49.33, HBD 2, HBA 2, rotatable bonds 1, Fsp3 0.05555... | Yes | 64 |
CC(=O)Cl | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(=O)Cl and properties BCUT2D_MWHI=35.50, MATS2pe=0.50, BCUTi-1h=13.64, AvgIpc=0.81, BCUTs-1l=1.31, consider physicochemical properties (MW 78.498, logP 0.7717, TPSA 17.07,... | No | 65 |
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F | Background: Ames detects mutagenicity. Assess O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F with properties — BalabanJ=2.43, BCUTdv-1h=7.01, BCUT2D_MWHI=19.41, MinEStateIndex=-4.92, BCUTi-1h=17.43 and physicochemical (MW 296.20099999999996, logP -0.8039000000000001, TPSA 104.55000000000001, HBD 3, HBA 6, rotatable bonds 2,... | Yes | 66 |
CCCCCl | Background: Ames detects mutagenicity. Assess CCCCCl with properties — MaxAbsPartialCharge=0.13, BCUT2D_MWHI=35.50, BCUT2D_MRHI=6.17, BCUTs-1l=1.27, BCUTi-1h=12.97 and physicochemical (MW 92.56899999999999, logP 2.0253, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 2, Fsp3 1.0, aromatic rings 0, heteroatoms 1, formal charge ... | No | 67 |
COc1ccc2c(CBr)cc(=O)oc2c1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: COc1ccc2c(CBr)cc(=O)oc2c1 and properties VSA_EState5=0.68, qed=0.62, MinAbsPartialCharge=0.34, BCUT2D_MWLOW=10.13, MaxAbsPartialCharge=0.50, consider physicochemical propert... | No | 68 |
c1ccc(OCC2CO2)cc1 | Background: Ames detects mutagenicity. Assess c1ccc(OCC2CO2)cc1 with properties — BalabanJ=1.85, MATS2pe=-0.26, ATSC2pe=-1.14, BCUTs-1l=1.25, BCUT2D_MWHI=16.60 and physicochemical (MW 150.177, logP 1.4641999999999997, TPSA 21.759999999999998, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.3333333333333333, aromatic rings 1, h... | Yes | 69 |
C=C(C)C(=O)OCCC | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=C(C)C(=O)OCCC and properties BCUTs-1l=1.39, BCUTse-1h=3.71, ATSC2pe=1.07, MinAbsPartialCharge=0.33, BCUTi-1h=13.64, consider physicochemical properties (MW 128.17099999999... | No | 70 |
CSCC(NC(=O)C(C)(C)SC)C(=O)O | The test checks if a compound causes genetic mutations. For CSCC(NC(=O)C(C)(C)SC)C(=O)O with features (VSA_EState5: -0.85, MinAbsPartialCharge: 0.33, BCUT2D_MWHI: 32.17, ATSC2pe: 2.22, BCUT2D_MWLOW: 10.15) and physicochemical (MW 251.373, logP 1.0603999999999998, TPSA 66.4, HBD 2, HBA 4, rotatable bonds 6, Fsp3 0.77777... | No | 71 |
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC | For CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC with features BCUTs-1l=1.22, BCUT2D_MWLOW=10.00, BCUTse-1h=3.72, ATSC2pe=1.65, BCUTi-1h=13.64 and physicochemical MW 426.68200000000024, logP 7.626400000000009, TPSA 52.60000000000001, HBD 0, HBA 4, rotatable bonds 21, Fsp3 0.9230769230769231, aromatic rings 0, heteroatoms 4... | No | 72 |
C=CC(=O)OCC(C)(C)C | For C=CC(=O)OCC(C)(C)C with features MinEStateIndex=-0.35, MinAbsPartialCharge=0.33, BCUTse-1h=3.71, ATSC2pe=1.23, BCUTi-1h=13.64 and physicochemical MW 142.19799999999998, logP 1.7616999999999998, TPSA 26.3, HBD 0, HBA 2, rotatable bonds 2, Fsp3 0.625, aromatic rings 0, heteroatoms 2, formal charge 0, classify as muta... | No | 73 |
O=C(Cl)c1cccc([N+](=O)[O-])c1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=C(Cl)c1cccc([N+](=O)[O-])c1 and properties MaxAbsPartialCharge=0.28, BCUT2D_MRHI=6.67, BCUTse-1l=2.44, AATSC1c=-0.00, BCUTse-1h=3.76, consider physicochemical properties (... | Yes | 74 |
C=Cc1ccccc1Cl | For C=Cc1ccccc1Cl with features BCUTs-1l=1.30, AATSC1c=-0.00, BCUTse-1l=2.43, BCUT2D_MWLOW=10.21, BCUTi-1h=12.97 and physicochemical MW 138.59699999999998, logP 2.9830000000000014, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 1, Fsp3 0.0, aromatic rings 1, heteroatoms 1, formal charge 0, classify as mutagenic or not. Yes/No... | No | 75 |
Cc1cnc(S)nc1O | For Cc1cnc(S)nc1O with features BalabanJ=3.17, BCUT2D_MRHI=7.80, BCUT2D_MWLOW=10.38, MinEStateIndex=-0.00, BCUTse-1l=2.49 and physicochemical MW 142.18300000000002, logP 0.7793199999999998, TPSA 46.010000000000005, HBD 2, HBA 4, rotatable bonds 0, Fsp3 0.2, aromatic rings 1, heteroatoms 4, formal charge 0, classify as ... | No | 76 |
CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC and properties BCUTse-1l=2.43, BCUT2D_MWHI=33.10, MinAbsPartialCharge=0.32, ATSC2pe=2.21, BCUTi-1h=13.65, consider physicochemical p... | No | 77 |
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 and properties AATSC1c=-0.02, BCUTs-1l=1.43, BCUT2D_MWHI=16.65, BCUTse-1h=3.76, BCUTi-1h=14.64, consider physicochemical proper... | Yes | 78 |
O=C(OCc1ccccc1)c1ccccc1O | For O=C(OCc1ccccc1)c1ccccc1O with features BCUTse-1l=2.44, BCUT2D_MWLOW=10.18, BCUTs-1l=1.43, MinAbsPartialCharge=0.34, BCUTi-1h=13.64 and physicochemical MW 228.24699999999999, logP 2.7492000000000014, TPSA 46.53, HBD 1, HBA 3, rotatable bonds 3, Fsp3 0.07142857142857142, aromatic rings 2, heteroatoms 3, formal charge... | No | 79 |
O=[N+]([O-])c1ccc2c[nH]nc2c1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=[N+]([O-])c1ccc2c[nH]nc2c1 and properties BCUTdv-1h=7.00, MaxAbsPartialCharge=0.28, BCUT2D_MWHI=16.63, BCUTse-1h=3.76, BCUTi-1h=14.69, consider physicochemical properties ... | Yes | 80 |
O=C1CCc2c1ccc1c2ccc2ccccc21 | For O=C1CCc2c1ccc1c2ccc2ccccc21 with features BCUT2D_MRHI=6.13, RPCG=0.19, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, BCUTse-1l=2.38 and physicochemical MW 232.282, logP 4.121900000000003, TPSA 17.07, HBD 0, HBA 1, rotatable bonds 0, Fsp3 0.11764705882352941, aromatic rings 3, heteroatoms 1, formal charge 0, classify as mutage... | Yes | 81 |
O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1 | For O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1 with features BCUTdv-1h=7.00, BCUTse-1h=3.76, BCUT2D_MWHI=16.65, BCUT2D_MWLOW=10.12, BCUTi-1h=14.59 and physicochemical MW 259.217, logP 3.056400000000001, TPSA 93.58, HBD 1, HBA 4, rotatable bonds 4, Fsp3 0.0, aromatic rings 2, heteroatoms 6, formal charge 0, classify as ... | Yes | 82 |
O=C(/N=c1\sn(C(=O)c2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc12)c1ccccc1[N+](=O)[O-] | The test checks if a compound causes genetic mutations. For O=C(/N=c1\sn(C(=O)c2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc12)c1ccccc1[N+](=O)[O-] with features (BCUTse-1h: 3.76, VSA_EState5: -1.82, MaxAbsPartialCharge: 0.28, ATSC2pe: 2.72, BCUTi-1h: 14.60) and physicochemical (MW 493.41300000000024, logP 3.85700000000000... | Yes | 83 |
C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 | Background: Ames detects mutagenicity. Assess C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 with properties — MinAbsPartialCharge=0.25, BCUTse-1h=3.70, BCUTse-1l=2.43, BCUT2D_MWLOW=10.03, MaxAbsPartialCharge=0.51 and physicochemical (MW 328.4120000000001, logP 2.1353999999999997, TPSA 95.57999999999998, HBD 4, HBA 4... | No | 84 |
CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2 and properties qed=0.52, BCUT2D_MWHI=35.50, BCUT2D_MRHI=7.99, ATSC2pe=-0.50, BCUTi-1h=14.69, consider physicochemical properties... | Yes | 85 |
COC(=O)c1ccccc1N | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: COC(=O)c1ccccc1N and properties MaxAbsPartialCharge=0.47, BCUTse-1h=3.71, BCUTse-1l=2.44, BCUT2D_MWLOW=10.17, MinAbsPartialCharge=0.34, consider physicochemical properties (... | No | 86 |
CC1OC1C | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC1OC1C and properties ATSC2pe=-0.12, BCUT2D_MRHI=4.73, BCUT2D_MWHI=16.59, BCUTs-1l=1.22, BCUTi-1h=13.63, consider physicochemical properties (MW 72.107, logP 0.7936, TPSA 1... | Yes | 87 |
Nc1ccc(-c2ccccc2)cc1 | The test checks if a compound causes genetic mutations. For Nc1ccc(-c2ccccc2)cc1 with features (RPCG: 0.17, BCUTdv-1h: 4.14, BCUT2D_MRLOW: 1.61, MaxAbsPartialCharge: 0.40, MinEStateIndex: 0.81) and physicochemical (MW 169.227, logP 2.9358000000000013, TPSA 26.02, HBD 1, HBA 1, rotatable bonds 1, Fsp3 0.0, aromatic ring... | Yes | 88 |
C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@H]12 | For C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@H]12 with features BalabanJ=2.08, MinAbsPartialCharge=0.33, ATSC2pe=1.10, BCUT2D_MWLOW=9.67, BCUTi-1h=13.64 and physicochemical MW 262.305, logP 1.2462999999999997, TPSA 63.60000000000001, HBD 1, HBA 4, rotatable bonds 0, Fsp3 0.6, aromatic rings 0, hete... | No | 89 |
COC1=CC=CC=CC1 | The test checks if a compound causes genetic mutations. For COC1=CC=CC=CC1 with features (MinEStateIndex: 0.91, ATSC2pe: -0.45, BCUTs-1l: 1.42, BCUT2D_MRHI: 5.19, BCUTi-1h: 13.63) and physicochemical (MW 122.16699999999997, logP 2.0328, TPSA 9.23, HBD 0, HBA 1, rotatable bonds 1, Fsp3 0.25, aromatic rings 0, heteroatom... | Yes | 90 |
CC(C)Nc1nc(N)nc(Cl)n1 | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(C)Nc1nc(N)nc(Cl)n1 and properties BCUT2D_MWHI=35.50, MinEStateIndex=0.10, RPCG=0.16, ATSC2pe=3.00, BCUTs-1l=1.29, consider physicochemical properties (MW 187.634000000000... | No | 91 |
CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC | The test checks if a compound causes genetic mutations. For CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC with features (BCUTs-1l: 1.22, BCUT2D_MWLOW: 10.00, BCUTse-1h: 3.72, ATSC2pe: 1.65, BCUTi-1h: 13.64) and physicochemical (MW 426.68200000000024, logP 7.626400000000009, TPSA 52.60000000000001, HBD 0, HBA 4, rot... | No | 92 |
CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O | Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O and properties BCUT2D_MWHI=16.59, MaxAbsPartialCharge=0.48, ATSC2pe=5.84, BCUTse-1h=... | No | 93 |
COP(=O)(OC)OC=C(Cl)Cl | The test checks if a compound causes genetic mutations. For COP(=O)(OC)OC=C(Cl)Cl with features (BalabanJ: 4.10, BCUTse-1h: 3.72, ATSC2pe: 2.67, AATSC1c: -0.04, RPCG: 0.40) and physicochemical (MW 220.976, logP 2.6804000000000006, TPSA 44.760000000000005, HBD 0, HBA 4, rotatable bonds 4, Fsp3 0.5, aromatic rings 0, het... | Yes | 94 |
O=C1CCCCCCCCCCCC(=O)OCCO1 | The test checks if a compound causes genetic mutations. For O=C1CCCCCCCCCCCC(=O)OCCO1 with features (RPCG: 0.16, MinEStateIndex: -0.18, BCUTs-1l: 1.31, ATSC2pe: 1.41, BCUTi-1h: 13.64) and physicochemical (MW 270.3689999999999, logP 3.377500000000002, TPSA 52.60000000000001, HBD 0, HBA 4, rotatable bonds 0, Fsp3 0.86666... | No | 95 |
FC(F)(F)c1ccc(CCl)cc1 | The test checks if a compound causes genetic mutations. For FC(F)(F)c1ccc(CCl)cc1 with features (ATSC2pe: 5.03, BalabanJ: 2.93, BCUTse-1l: 2.44, BCUTi-1h: 17.43, MinEStateIndex: -4.26) and physicochemical (MW 194.583, logP 3.4442000000000013, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 1, Fsp3 0.25, aromatic rings 1, heter... | No | 96 |
CC(C)(C)c1cc(C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O | The test checks if a compound causes genetic mutations. For CC(C)(C)c1cc(C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O with features (MATS2pe: 0.23, qed: 0.46, BCUTs-1l: 1.18, ATSC2pe: 1.89, BCUTi-1h: 13.62) and physicochemical (MW 436.6800000000002, logP 8.458200000000005, TPSA 40.46, HBD 2, HBA 2, rotatable bond... | No | 97 |
Nc1ccc(O)cc1 | The test checks if a compound causes genetic mutations. For Nc1ccc(O)cc1 with features (RPCG: 0.29, BCUTdv-1h: 5.01, qed: 0.38, BCUTse-1l: 2.44, BCUT2D_MRHI: 5.40) and physicochemical (MW 109.12799999999999, logP 0.9743999999999999, TPSA 46.25, HBD 2, HBA 2, rotatable bonds 0, Fsp3 0.0, aromatic rings 1, heteroatoms 2,... | No | 98 |
CC(C)C(=O)Nc1snc2cc(Cl)ccc12 | The test checks if a compound causes genetic mutations. For CC(C)C(=O)Nc1snc2cc(Cl)ccc12 with features (MATS2pe: 0.22, BCUT2D_MWHI: 35.50, qed: 0.89, MinEStateIndex: -0.04, ATSC2pe: 1.12) and physicochemical (MW 254.742, logP 3.544200000000002, TPSA 41.99, HBD 1, HBA 3, rotatable bonds 2, Fsp3 0.2727272727272727, aroma... | No | 99 |
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