juanlrdc/ames-background-phychem-mordred · Datasets at Hugging Face

smiles stringlengths 6 104	problems stringlengths 398 650	solutions stringclasses 2 values	id int64 0 215
Cc1cc(=O)oc2ccc3c(c12)C1(C)OOC1(C)O3	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cc(=O)oc2ccc3c(c12)C1(C)OOC1(C)O3 with these properties — BCUT2D_MRLOW=-0.59, ATSC2pe=2.66, BCUT2D_MWHI=17.29, BCUTse-1h=3.77, MinAbsPartialCharge=0.34 — and consider physicochemical data (MW 260.24499999999995, logP 2.3870200000000006, TPSA 57.900000000000006, HBD 0, HBA 5, rotatable bonds 0, Fsp3 0.35714285714285715, aromatic rings 2, heteroatoms 5, formal charge 0). Output Yes or No.	Yes	0
CN(CC(O)CO)N=O	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CN(CC(O)CO)N=O, features (BCUTse-1l: 2.59, BCUTdv-1h: 6.04, BCUT2D_MRHI: 4.54, BCUTse-1h: 3.74, BCUTi-1h: 14.66), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.	Yes	1
O=[N+]([O-])c1ccc(OC2CO2)cc1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=[N+]([O-])c1ccc(OC2CO2)cc1 with features MinAbsPartialCharge=0.27, BCUT2D_MRHI=5.36, BCUTdv-1h=7.00, BCUTse-1h=3.76, BCUT2D_MWHI=16.76 and physicochemical properties MW 181.14699999999996, logP 1.3298999999999999, TPSA 64.9, HBD 0, HBA 4, rotatable bonds 3, Fsp3 0.25, aromatic rings 1, heteroatoms 5, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	2
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1 with features BCUTdv-1h=7.01, ATSC2pe=6.79, BCUT2D_MWHI=35.50, BCUTi-1h=17.43, MinEStateIndex=-4.61 and physicochemical properties MW 310.74699999999996, logP 3.3625000000000007, TPSA 58.28, HBD 3, HBA 3, rotatable bonds 3, Fsp3 0.5384615384615384, aromatic rings 1, heteroatoms 7, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	No	3
Cc1ccc2c(ccc3ccccc32)c1	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1ccc2c(ccc3ccccc32)c1 with these properties — MinEStateIndex=1.31, BCUT2D_MRLOW=1.51, BCUT2D_MWHI=14.03, BCUTi-1h=11.64, BCUTse-1l=2.38 — and consider physicochemical data (MW 192.261, logP 4.301420000000003, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.06666666666666667, aromatic rings 3, heteroatoms 0, formal charge 0). Output Yes or No.	Yes	4
OC[PH](CO)(CO)CO	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: OC[PH](CO)(CO)CO and properties BCUT2D_MWHI=nan, BCUT2D_MWLOW=nan, MinAbsPartialCharge=nan, BCUTi-1h=13.63, RPCG=nan, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 156.118, logP -1.4645000000000001, tpsa 80.92, hbd 4, hba 4, rotatable bonds 4, fsp3 1.0, aromatic ring count 0, heteroatom count 5, formal charge 0? Answer Yes or No.	No	5
C/C=C/c1ccc(OC)cc1	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES C/C=C/c1ccc(OC)cc1 with these properties — BCUTs-1l=1.52, AATSC1c=-0.00, ATSC2pe=-0.30, BCUTse-1l=2.43, BCUTi-1h=13.63 — and consider physicochemical data (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). Output Yes or No.	No	6
c1ccc2c(c1)-c1cc3c(cc1C1NC21)-c1ccccc1C1NC31	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug c1ccc2c(c1)-c1cc3c(cc1C1NC21)-c1ccccc1C1NC31 with features ATSC2pe=-0.65, BCUTdv-1h=4.25, BCUT2D_MWLOW=9.78, MinEStateIndex=0.50, BalabanJ=1.55 and physicochemical properties MW 308.384, logP 4.418600000000003, TPSA 43.88, HBD 2, HBA 2, rotatable bonds 0, Fsp3 0.18181818181818182, aromatic rings 3, heteroatoms 2, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	7
COc1nsc2cccc([N+](=O)[O-])c12	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: COc1nsc2cccc([N+](=O)[O-])c12 and properties BCUT2D_MWLOW=10.21, AATSC1c=-0.01, BCUT2D_MRHI=7.13, BCUTse-1h=3.76, BCUTi-1h=14.59, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 210.21399999999997, logP 2.2131000000000007, tpsa 65.26, hbd 0, hba 5, rotatable bonds 2, fsp3 0.125, aromatic ring count 2, heteroatom count 6, formal charge 0? Answer Yes or No.	Yes	8
CC(C)=CCC1CCCC1=O	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(C)=CCC1CCCC1=O and properties BCUTs-1l=1.23, RPCG=0.20, AATSC1c=-0.00, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 152.237, logP 2.711900000000001, tpsa 17.07, hbd 0, hba 1, rotatable bonds 2, fsp3 0.7, aromatic ring count 0, heteroatom count 1, formal charge 0? Answer Yes or No.	No	9
CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC with these properties — BCUT2D_MWLOW=10.07, AATSC1c=-0.01, BCUTse-1h=3.72, ATSC2pe=1.26, BCUTi-1h=13.64 — and consider physicochemical data (MW 514.8570000000005, logP 9.428, TPSA 52.60000000000001, HBD 0, HBA 5, rotatable bonds 28, Fsp3 0.9333333333333333, aromatic rings 0, heteroatoms 5, formal charge 0). Output Yes or No.	No	10
CCOC(=O)N(CC)N=O	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCOC(=O)N(CC)N=O with these properties — BCUTs-1l=1.46, BCUTdv-1h=6.04, RPCG=0.42, BCUTse-1h=3.74, BCUTi-1h=14.66 — and consider physicochemical data (MW 146.146, logP 1.1462, TPSA 58.97, HBD 0, HBA 4, rotatable bonds 3, Fsp3 0.8, aromatic rings 0, heteroatoms 5, formal charge 0). Output Yes or No.	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, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 173.216, logP 1.6288, tpsa 75.75999999999999, hbd 1, hba 3, rotatable bonds 6, fsp3 0.8571428571428571, aromatic ring count 0, heteroatom count 5, formal charge 0? Answer Yes or No.	Yes	12
O=C(C(=O)c1ccccc1)c1ccccc1	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(C(=O)c1ccccc1)c1ccccc1, features (VSA_EState5: -0.93, MinAbsPartialCharge: 0.23, BCUT2D_MRHI: 6.49, BCUTse-1l: 2.44, BCUTi-1h: 13.64), and physicochemical properties (MW 210.232, logP 2.752200000000001, TPSA 34.14, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.0, aromatic rings 2, heteroatoms 2, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	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, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 164.20399999999998, logP 1.7726199999999999, tpsa 21.759999999999998, hbd 0, hba 2, rotatable bonds 3, fsp3 0.4, aromatic ring count 1, heteroatom count 2, formal charge 0? Answer Yes or No.	Yes	14
Oc1c(Cl)cccc1Cl	The checks if a compound causes genetic mutations (mutagenicity). For molecule Oc1c(Cl)cccc1Cl with feature values (BCUT2D_MWHI: 35.50, BCUT2D_MRLOW: 0.48, BCUTs-1l: 1.29, BCUTse-1l: 2.44, BCUTi-1h: 13.62) and physicochemical properties (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), predict if it would be mutagenic. Reply only Yes or No.	No	15
Nc1ccccc1SCSc1ccccc1N	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES Nc1ccccc1SCSc1ccccc1N, features (qed: 0.50, RPCG: 0.11, MaxAbsPartialCharge: 0.40, BCUTi-1h: 14.54, MinEStateIndex: 0.83), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.	Yes	16
Cc1ccncc1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Cc1ccncc1 with features BCUTs-1l=1.53, BCUTse-1l=2.46, AATSC1c=-0.00, BCUT2D_MWHI=14.60, BCUT2D_MRHI=5.05 and physicochemical properties 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 it as mutagenic or not. Answer Yes or No.	No	17
CC(=O)Oc1ccc2c(c1)OC1(C)OOC21C	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(=O)Oc1ccc2c(c1)OC1(C)OOC21C with these properties — BCUTse-1l=2.44, ATSC2pe=2.66, BCUT2D_MWHI=17.29, BCUTse-1h=3.77, BCUT2D_MWLOW=9.89 — and consider physicochemical data (MW 236.22299999999996, logP 1.8974999999999997, TPSA 53.99000000000001, HBD 0, HBA 5, rotatable bonds 1, Fsp3 0.4166666666666667, aromatic rings 1, heteroatoms 5, formal charge 0). Output Yes or No.	Yes	18
Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 226.235, logP 2.7482000000000006, TPSA 69.16, HBD 1, HBA 3, rotatable bonds 1, Fsp3 0.07692307692307693, aromatic rings 2, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	19
c1ccc2c(c1)-c1ccc3ccccc3c1C1NC21	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug c1ccc2c(c1)-c1ccc3ccccc3c1C1NC21 with features BCUT2D_MWHI=15.15, BalabanJ=1.94, MinEStateIndex=0.51, BCUTdv-1h=4.28, BCUT2D_MWLOW=9.83 and physicochemical properties MW 243.309, logP 4.205800000000003, TPSA 21.94, HBD 1, HBA 1, rotatable bonds 0, Fsp3 0.1111111111111111, aromatic rings 3, heteroatoms 1, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	20
Cc1ccc2ccccc2c1[N+](=O)[O-]	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1ccc2ccccc2c1[N+](=O)[O-] with these properties — BCUTdv-1h=7.00, BCUTs-1l=1.38, BCUT2D_MWHI=16.63, BalabanJ=2.90, BCUTse-1h=3.76 — and consider physicochemical data (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). Output Yes or No.	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, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 206.28499999999997, logP 2.761700000000001, tpsa 21.759999999999998, hbd 0, hba 2, rotatable bonds 3, fsp3 0.5384615384615384, aromatic ring count 1, heteroatom count 2, formal charge 0? Answer Yes or No.	Yes	22
COc1ccc(CNC(=O)C(C)Br)cc1	The checks if a compound causes genetic mutations (mutagenicity). For molecule COc1ccc(CNC(=O)C(C)Br)cc1 with feature values (BCUTs-1l: 1.02, qed: 0.85, RPCG: 0.16, BCUT2D_MWHI: 79.92, ATSC2pe: -0.07) and physicochemical properties (MW 272.142, logP 2.0947999999999998, TPSA 38.33, HBD 1, HBA 2, rotatable bonds 4, Fsp3 0.36363636363636365, aromatic rings 1, heteroatoms 4, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	Yes	23
ClCc1cccc(CCl)c1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug ClCc1cccc(CCl)c1 with features BCUT2D_MRLOW=1.32, BCUTse-1l=2.44, BCUTs-1h=2.25, AATSC1c=-0.00, BCUTi-1h=12.98 and physicochemical properties 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, classify it as mutagenic or not. Answer Yes or No.	No	24
CC1=CC[C@H]2C[C@@H]1C2(C)C	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC1=CC[C@H]2C[C@@H]1C2(C)C with features BCUTdv-1h=4.06, ATSC2pe=0.22, BCUT2D_MRHI=5.21, BCUT2D_MWHI=14.54, BCUTi-1h=11.55 and physicochemical properties MW 136.238, logP 2.9987000000000013, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.8, aromatic rings 0, heteroatoms 0, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	No	25
O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC=C2	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC=C2, features (MaxAbsPartialCharge: 0.28, BCUTse-1h: 3.76, BCUT2D_MWHI: 16.63, BCUT2D_MRHI: 6.26, BCUTse-1l: 2.37), and physicochemical properties (MW 299.32900000000006, logP 5.451600000000003, TPSA 43.14, HBD 0, HBA 2, rotatable bonds 1, Fsp3 0.1, aromatic rings 4, heteroatoms 3, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	Yes	26
CCCCN(N=O)/C(C=O)=N/O	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CCCCN(N=O)/C(C=O)=N/O, features (qed: 0.17, MaxAbsPartialCharge: 0.41, BCUT2D_MRHI: 6.26, BCUTse-1h: 3.74, BCUTi-1h: 14.66), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.	Yes	27
Cc1ccc(NN=NCc2ccccc2)cc1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Cc1ccc(NN=NCc2ccccc2)cc1 with features BCUTs-1l=1.43, BCUTse-1l=2.44, MinEStateIndex=0.60, AATSC1c=-0.00, BCUTi-1h=14.76 and physicochemical properties MW 225.29500000000007, logP 3.9743200000000023, TPSA 36.75, HBD 1, HBA 2, rotatable bonds 4, Fsp3 0.14285714285714285, aromatic rings 2, heteroatoms 3, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	28
CN(C)NC(=O)CCC(=O)O	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 160.173, logP -0.556, TPSA 69.64, HBD 2, HBA 3, rotatable bonds 4, Fsp3 0.6666666666666666, aromatic rings 0, heteroatoms 5, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	No	29
Cc1c2ccccc2c(CO)c2ccccc12	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: Cc1c2ccccc2c(CO)c2ccccc12 and properties BCUT2D_MWLOW=9.93, BCUTdv-1h=5.00, RPCG=0.21, BCUTi-1h=13.62, BCUTse-1l=2.38, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 222.28699999999998, logP 3.793720000000002, tpsa 20.23, hbd 1, hba 1, rotatable bonds 1, fsp3 0.125, aromatic ring count 3, heteroatom count 1, formal charge 0? Answer Yes or No.	Yes	30
CC(=O)c1ccccc1	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(=O)c1ccccc1 and properties BCUT2D_MWLOW=10.15, BalabanJ=2.98, BCUTse-1l=2.44, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 120.15099999999995, logP 1.8892, tpsa 17.07, hbd 0, hba 1, rotatable bonds 1, fsp3 0.125, aromatic ring count 1, heteroatom count 1, formal charge 0? Answer Yes or No.	No	31
CN(C)CCOC(c1ccccc1)c1ccccc1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CN(C)CCOC(c1ccccc1)c1ccccc1 with features AATSC1c=-0.00, BCUTs-1l=1.27, qed=0.78, BCUTse-1l=2.43, BCUT2D_MRHI=5.29 and physicochemical properties MW 255.36100000000002, logP 3.3542000000000023, TPSA 12.47, HBD 0, HBA 2, rotatable bonds 6, Fsp3 0.29411764705882354, aromatic rings 2, heteroatoms 2, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	No	32
O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C(O)C(O)C=C4	The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C(O)C(O)C=C4 with feature values (AATSC1c: -0.01, MinEStateIndex: -1.01, BCUT2D_MWHI: 16.63, BCUT2D_MRHI: 6.25, BCUTse-1l: 2.37) and physicochemical properties (MW 331.327, logP 3.913300000000002, TPSA 83.60000000000001, HBD 2, HBA 4, rotatable bonds 1, Fsp3 0.1, aromatic rings 4, heteroatoms 5, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	Yes	33
O=[N+]([O-])C(Cl)(Cl)Cl	The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])C(Cl)(Cl)Cl with feature values (RPCG: 0.85, BCUTi-1h: 14.59, BCUT2D_MRHI: 6.65, BCUTse-1h: 3.76, AvgIpc: 1.31) and physicochemical properties (MW 164.37500000000003, logP 1.5908, TPSA 43.14, HBD 0, HBA 2, rotatable bonds 0, Fsp3 1.0, aromatic rings 0, heteroatoms 6, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	Yes	34
COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1Cl	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1Cl, features (ATSC2pe: -0.42, BCUT2D_MRHI: 6.28, BCUT2D_MWHI: 35.50, BCUTse-1h: 3.76, BCUTi-1h: 14.60), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.	Yes	35
O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 294.004, logP 2.1076, TPSA 86.28, HBD 0, HBA 4, rotatable bonds 2, Fsp3 0.0, aromatic rings 1, heteroatoms 7, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	36
O=[N+]([O-])c1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1O2	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(c1)Oc1ccc([N+](=O)[O-])cc1O2 and properties BCUTdv-1h=7.01, BCUT2D_MWLOW=10.20, BCUTse-1l=2.44, BCUTi-1h=14.60, BCUT2D_MWHI=16.63, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 274.188, logP 3.4010000000000016, tpsa 104.74000000000001, hbd 0, hba 6, rotatable bonds 2, fsp3 0.0, aromatic ring count 2, heteroatom count 8, formal charge 0? Answer Yes or No.	Yes	37
CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 with features BCUTs-1l=1.24, MaxAbsPartialCharge=0.51, ATSC2pe=1.19, BCUTi-1h=13.64, MinAbsPartialCharge=0.34 and physicochemical properties MW 322.401, logP 3.290800000000003, TPSA 86.99, HBD 3, HBA 5, rotatable bonds 0, Fsp3 0.6111111111111112, aromatic rings 1, heteroatoms 5, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	No	38
Cc1cc2ccccc2c2ccc3c(c12)C=CC(=O)C3=O	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cc2ccccc2c2ccc3c(c12)C=CC(=O)C3=O with these properties — MinAbsPartialCharge=0.23, MaxAbsPartialCharge=0.29, BCUTi-1h=13.64, BCUT2D_MWLOW=9.87, BCUTse-1l=2.38 — and consider physicochemical data (MW 272.303, logP 4.080020000000003, TPSA 34.14, HBD 0, HBA 2, rotatable bonds 0, Fsp3 0.05263157894736842, aromatic rings 3, heteroatoms 2, formal charge 0). Output Yes or No.	Yes	39
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C with features BCUT2D_MWLOW=9.94, BCUT2D_MRHI=4.75, BCUTdv-1h=6.11, BCUT2D_MWHI=17.22, BCUTse-1h=3.77 and physicochemical properties MW 290.444, logP 4.817200000000005, TPSA 36.92, HBD 0, HBA 4, rotatable bonds 7, Fsp3 1.0, aromatic rings 0, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	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, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 314.38100000000003, logP 3.3310000000000013, tpsa 59.67, hbd 1, hba 4, rotatable bonds 3, fsp3 0.42105263157894735, aromatic ring count 2, heteroatom count 4, formal charge 0? Answer Yes or No.	Yes	41
Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 346.39800000000014, logP 4.846200000000002, TPSA 153.51999999999998, HBD 4, HBA 8, rotatable bonds 4, Fsp3 0.0, aromatic rings 3, heteroatoms 8, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	42
OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1	The checks if a compound causes genetic mutations (mutagenicity). For molecule OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1 with feature values (BCUTse-1l: 2.43, BCUTdv-1h: 5.04, BCUTs-1l: 1.26, BCUT2D_MRHI: 5.25, BalabanJ: 1.58) and physicochemical properties (MW 292.382, logP 3.401900000000002, TPSA 38.05, HBD 1, HBA 3, rotatable bonds 6, Fsp3 0.21052631578947367, aromatic rings 3, heteroatoms 3, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	43
O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O	The checks if a compound causes genetic mutations (mutagenicity). For molecule O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O with feature values (BCUT2D_MWHI: 35.50, BCUTse-1l: 2.43, ATSC2pe: 1.50, BCUTs-1l: 1.30, MinAbsPartialCharge: 0.34) and physicochemical properties (MW 291.69, logP 3.4800000000000013, TPSA 86.63000000000001, HBD 3, HBA 3, rotatable bonds 4, Fsp3 0.0, aromatic rings 2, heteroatoms 6, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	44
CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1, features (MinEStateIndex: -2.98, BCUTse-1h: 3.77, ATSC2pe: 1.86, BCUT2D_MWHI: 32.23, BCUTi-1h: 14.64), and physicochemical properties (MW 287.297, logP 0.6406000000000001, TPSA 106.02, HBD 0, HBA 7, rotatable bonds 3, Fsp3 0.5, aromatic rings 1, heteroatoms 9, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	Yes	45
O=[N+]([O-])c1ccc(C2OCC3(CO)COC(c4ccc([N+](=O)[O-])cc4)N23)cc1	The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])c1ccc(C2OCC3(CO)COC(c4ccc([N+](=O)[O-])cc4)N23)cc1 with feature values (MaxAbsPartialCharge: 0.39, BCUTdv-1h: 7.01, BCUT2D_MWHI: 16.63, BalabanJ: 1.67, BCUTi-1h: 14.60) and physicochemical properties (MW 387.348, logP 2.2939, TPSA 128.21000000000004, HBD 1, HBA 8, rotatable bonds 5, Fsp3 0.3333333333333333, aromatic rings 2, heteroatoms 10, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	Yes	46
CCOP(=S)(OCC(C)C)SCCl	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCOP(=S)(OCC(C)C)SCCl and properties BCUT2D_MWHI=35.50, BCUT2D_MWLOW=10.25, BalabanJ=3.99, MinAbsPartialCharge=0.25, BCUTi-1h=13.63, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 262.764, logP 3.8495000000000035, tpsa 18.46, hbd 0, hba 4, rotatable bonds 7, fsp3 1.0, aromatic ring count 0, heteroatom count 6, formal charge 0? Answer Yes or No.	No	47
CNC1=C2CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CNC1=C2CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1 with these properties — BCUT2D_MWLOW=9.91, qed=0.86, ATSC2pe=-1.75, VSA_EState5=2.07, RPCG=0.07 — and consider physicochemical data (MW 371.4330000000002, logP 3.018600000000002, TPSA 66.02000000000001, HBD 1, HBA 6, rotatable bonds 5, Fsp3 0.38095238095238093, aromatic rings 1, heteroatoms 6, formal charge 0). Output Yes or No.	No	48
CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c1ccccc1	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c1ccccc1 and properties MaxAbsPartialCharge=0.33, BCUT2D_MWLOW=10.20, ATSC2pe=1.93, BCUTdv-1h=6.03, BCUTse-1l=2.44, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 364.1950000000001, logP 3.5012000000000025, tpsa 55.839999999999996, hbd 0, hba 4, rotatable bonds 4, fsp3 0.125, aromatic ring count 2, heteroatom count 6, formal charge 0? Answer Yes or No.	Yes	49
c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12, features (BCUT2D_MRHI: 6.17, RPCG: 0.08, BCUT2D_MRLOW: 1.73, BCUTi-1h: 11.64, BCUTse-1l: 2.40), and physicochemical properties (MW 252.31599999999997, logP 5.640400000000003, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.0, aromatic rings 4, heteroatoms 0, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	Yes	50
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 with these properties — BCUTs-1l=1.32, AATSC1c=-0.04, MaxAbsPartialCharge=0.50, BCUTse-1l=2.38, MinAbsPartialCharge=0.34 — and consider physicochemical data (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). Output Yes or No.	No	51
ClC(Cl)(Cl)[C@@H]1CO1	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES ClC(Cl)(Cl)[C@@H]1CO1 with these properties — BCUTse-1h=3.68, BCUTs-1l=1.07, BCUT2D_MRHI=6.68, BCUTi-1h=13.63, BCUT2D_MWHI=35.58 — and consider physicochemical data (MW 161.415, logP 1.7553999999999998, TPSA 12.53, HBD 0, HBA 1, rotatable bonds 0, Fsp3 1.0, aromatic rings 0, heteroatoms 4, formal charge 0). Output Yes or No.	Yes	52
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC, features (BCUT2D_MRHI: 5.55, VSA_EState5: 2.23, BCUTse-1l: 2.44, ATSC2pe: -0.31, qed: 0.85), and physicochemical properties (MW 290.32300000000004, logP 1.2575999999999998, TPSA 105.51, HBD 2, HBA 7, rotatable bonds 5, Fsp3 0.2857142857142857, aromatic rings 2, heteroatoms 7, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	No	53
CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 with these properties — BCUTse-1l=2.44, BCUT2D_MWLOW=9.97, BalabanJ=1.42, ATSC2pe=-0.60, BCUT2D_MWHI=16.61 — and consider physicochemical data (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). Output Yes or No.	No	54
CCCCSCCC(N)C(=O)O	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 191.296, logP 1.3216999999999999, TPSA 63.32000000000001, HBD 2, HBA 3, rotatable bonds 7, Fsp3 0.875, aromatic rings 0, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	No	55
Clc1cc(Cl)c(Cl)c(Cl)c1Cl	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Clc1cc(Cl)c(Cl)c(Cl)c1Cl with these properties — BCUTs-1h=2.12, AATSC1c=-0.00, BCUTs-1l=1.26, BCUTse-1l=2.44, BCUTi-1h=12.98 — and consider physicochemical data (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). Output Yes or No.	No	56
CC(N)C(O)c1ccccc1	The checks if a compound causes genetic mutations (mutagenicity). For molecule CC(N)C(O)c1ccccc1 with feature values (qed: 0.66, ATSC2pe: -0.14, BCUTse-1l: 2.44, BCUTdv-1h: 5.01, BCUT2D_MRHI: 5.18) and physicochemical properties (MW 151.20899999999997, logP 1.0672000000000001, TPSA 46.25, HBD 2, HBA 2, rotatable bonds 2, Fsp3 0.3333333333333333, aromatic rings 1, heteroatoms 2, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	57
Clc1ccccc1	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Clc1ccccc1 with these properties — ATSC2pe=-0.05, BCUTs-1l=1.30, AATSC1c=-0.00, BCUTse-1l=2.45, BCUTi-1h=12.97 — and consider physicochemical data (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 charge 0). Output Yes or No.	No	58
CCCCN(N)CCCC	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CCCCN(N)CCCC, features (BCUTi-1l: 11.09, MinEStateIndex: 1.05, BCUT2D_MWHI: 15.39, BCUT2D_MRHI: 4.47, BCUTi-1h: 14.65), and physicochemical properties (MW 144.262, logP 1.7623, TPSA 29.259999999999998, HBD 1, HBA 2, rotatable bonds 6, Fsp3 1.0, aromatic rings 0, heteroatoms 2, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	No	59
O=C(O)CCCOc1ccc(Cl)cc1Cl	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(O)CCCOc1ccc(Cl)cc1Cl, features (BCUTse-1h: 3.71, BCUT2D_MWHI: 35.50, BCUTse-1l: 2.44, BCUTi-1h: 13.64, BCUTs-1l: 1.30), and physicochemical properties (MW 249.09300000000002, logP 3.237000000000002, TPSA 46.53, HBD 1, HBA 2, rotatable bonds 5, Fsp3 0.3, aromatic rings 1, heteroatoms 5, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	No	60
Cc1cccc(C(=O)O)c1[N+](=O)[O-]	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cccc(C(=O)O)c1[N+](=O)[O-] with these properties — BCUTdv-1h=7.00, MinEStateIndex=-1.28, BCUT2D_MWHI=16.63, MinAbsPartialCharge=0.34, BCUTse-1h=3.76 — and consider physicochemical data (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). Output Yes or No.	Yes	61
CCCC=O	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CCCC=O with features BCUTse-1l=2.57, AvgIpc=1.41, BCUTse-1h=3.70, BCUT2D_MWHI=16.13, BCUTi-1h=13.64 and physicochemical properties MW 72.107, logP 0.9854, TPSA 17.07, HBD 0, HBA 1, rotatable bonds 2, Fsp3 0.75, aromatic rings 0, heteroatoms 1, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	No	62
O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21 and properties BCUTs-1l=1.36, BalabanJ=2.26, MaxAbsPartialCharge=0.51, BCUT2D_MWLOW=9.81, ATSC2pe=-1.44, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 358.3500000000001, logP 0.6816, tpsa 139.12, hbd 6, hba 8, rotatable bonds 6, fsp3 0.2222222222222222, aromatic ring count 2, heteroatom count 8, formal charge 0? Answer Yes or No.	Yes	63
CC(=O)Nc1ccc2c3c(cccc13)-c1cc(O)ccc1-2	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC(=O)Nc1ccc2c3c(cccc13)-c1cc(O)ccc1-2, features (RPCG: 0.20, BCUTse-1h: 3.70, MaxAbsPartialCharge: 0.51, BCUT2D_MRHI: 6.19, BCUTse-1l: 2.40), and physicochemical properties (MW 275.307, logP 4.151200000000002, TPSA 49.33, HBD 2, HBA 2, rotatable bonds 1, Fsp3 0.05555555555555555, aromatic rings 3, heteroatoms 3, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	Yes	64
CC(=O)Cl	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(=O)Cl with these properties — BCUT2D_MWHI=35.50, MATS2pe=0.50, BCUTi-1h=13.64, AvgIpc=0.81, BCUTs-1l=1.31 — and consider physicochemical data (MW 78.498, logP 0.7717, TPSA 17.07, HBD 0, HBA 1, rotatable bonds 0, Fsp3 0.5, aromatic rings 0, heteroatoms 2, formal charge 0). Output Yes or No.	No	65
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F, features (BalabanJ: 2.43, BCUTdv-1h: 7.01, BCUT2D_MWHI: 19.41, MinEStateIndex: -4.92, BCUTi-1h: 17.43), and physicochemical properties (MW 296.20099999999996, logP -0.8039000000000001, TPSA 104.55000000000001, HBD 3, HBA 6, rotatable bonds 2, Fsp3 0.6, aromatic rings 1, heteroatoms 10, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	Yes	66
CCCCCl	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCCCCl with these properties — MaxAbsPartialCharge=0.13, BCUT2D_MWHI=35.50, BCUT2D_MRHI=6.17, BCUTs-1l=1.27, BCUTi-1h=12.97 — and consider physicochemical data (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 0). Output Yes or No.	No	67
COc1ccc2c(CBr)cc(=O)oc2c1	The checks if a compound causes genetic mutations (mutagenicity). For molecule COc1ccc2c(CBr)cc(=O)oc2c1 with feature values (VSA_EState5: 0.68, qed: 0.62, MinAbsPartialCharge: 0.34, BCUT2D_MWLOW: 10.13, MaxAbsPartialCharge: 0.50) and physicochemical properties (MW 269.094, logP 2.6965000000000012, TPSA 39.44, HBD 0, HBA 3, rotatable bonds 2, Fsp3 0.18181818181818182, aromatic rings 2, heteroatoms 4, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	68
c1ccc(OCC2CO2)cc1	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES c1ccc(OCC2CO2)cc1, features (BalabanJ: 1.85, MATS2pe: -0.26, ATSC2pe: -1.14, BCUTs-1l: 1.25, BCUT2D_MWHI: 16.60), and physicochemical properties (MW 150.177, logP 1.4641999999999997, TPSA 21.759999999999998, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.3333333333333333, aromatic rings 1, heteroatoms 2, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	Yes	69
C=C(C)C(=O)OCCC	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES C=C(C)C(=O)OCCC, features (BCUTs-1l: 1.39, BCUTse-1h: 3.71, ATSC2pe: 1.07, MinAbsPartialCharge: 0.33, BCUTi-1h: 13.64), and physicochemical properties (MW 128.17099999999996, logP 1.5157, TPSA 26.3, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.5714285714285714, aromatic rings 0, heteroatoms 2, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	No	70
CSCC(NC(=O)C(C)(C)SC)C(=O)O	The checks if a compound causes genetic mutations (mutagenicity). For molecule CSCC(NC(=O)C(C)(C)SC)C(=O)O with feature values (VSA_EState5: -0.85, MinAbsPartialCharge: 0.33, BCUT2D_MWHI: 32.17, ATSC2pe: 2.22, BCUT2D_MWLOW: 10.15) and physicochemical properties (MW 251.373, logP 1.0603999999999998, TPSA 66.4, HBD 2, HBA 4, rotatable bonds 6, Fsp3 0.7777777777777778, aromatic rings 0, heteroatoms 6, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	71
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC and properties BCUTs-1l=1.22, BCUT2D_MWLOW=10.00, BCUTse-1h=3.72, ATSC2pe=1.65, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 426.68200000000024, logP 7.626400000000009, tpsa 52.60000000000001, hbd 0, hba 4, rotatable bonds 21, fsp3 0.9230769230769231, aromatic ring count 0, heteroatom count 4, formal charge 0? Answer Yes or No.	No	72
C=CC(=O)OCC(C)(C)C	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=CC(=O)OCC(C)(C)C and properties MinEStateIndex=-0.35, MinAbsPartialCharge=0.33, BCUTse-1h=3.71, ATSC2pe=1.23, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 142.19799999999998, logP 1.7616999999999998, tpsa 26.3, hbd 0, hba 2, rotatable bonds 2, fsp3 0.625, aromatic ring count 0, heteroatom count 2, formal charge 0? Answer Yes or No.	No	73
O=C(Cl)c1cccc([N+](=O)[O-])c1	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C(Cl)c1cccc([N+](=O)[O-])c1 with these properties — MaxAbsPartialCharge=0.28, BCUT2D_MRHI=6.67, BCUTse-1l=2.44, AATSC1c=-0.00, BCUTse-1h=3.76 — and consider physicochemical data (MW 185.56599999999997, logP 1.9738, TPSA 60.209999999999994, HBD 0, HBA 3, rotatable bonds 2, Fsp3 0.0, aromatic rings 1, heteroatoms 5, formal charge 0). Output Yes or No.	Yes	74
C=Cc1ccccc1Cl	Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=Cc1ccccc1Cl and properties BCUTs-1l=1.30, AATSC1c=-0.00, BCUTse-1l=2.43, BCUT2D_MWLOW=10.21, BCUTi-1h=12.97, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 138.59699999999998, logP 2.9830000000000014, tpsa 0.0, hbd 0, hba 0, rotatable bonds 1, fsp3 0.0, aromatic ring count 1, heteroatom count 1, formal charge 0? Answer Yes or No.	No	75
Cc1cnc(S)nc1O	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES Cc1cnc(S)nc1O, features (BalabanJ: 3.17, BCUT2D_MRHI: 7.80, BCUT2D_MWLOW: 10.38, MinEStateIndex: -0.00, BCUTse-1l: 2.49), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.	No	76
CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC with these properties — BCUTse-1l=2.43, BCUT2D_MWHI=33.10, MinAbsPartialCharge=0.32, ATSC2pe=2.21, BCUTi-1h=13.65 — and consider physicochemical data (MW 330.3640000000001, logP 2.7220000000000004, TPSA 78.90000000000002, HBD 0, HBA 8, rotatable bonds 9, Fsp3 0.8, aromatic rings 0, heteroatoms 9, formal charge 0). Output Yes or No.	No	77
O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 with features AATSC1c=-0.02, BCUTs-1l=1.43, BCUT2D_MWHI=16.65, BCUTse-1h=3.76, BCUTi-1h=14.64 and physicochemical properties MW 264.19699999999995, logP 0.7385999999999999, TPSA 118.05000000000001, HBD 1, HBA 6, rotatable bonds 4, Fsp3 0.1, aromatic rings 1, heteroatoms 9, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	78
O=C(OCc1ccccc1)c1ccccc1O	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C(OCc1ccccc1)c1ccccc1O with these properties — BCUTse-1l=2.44, BCUT2D_MWLOW=10.18, BCUTs-1l=1.43, MinAbsPartialCharge=0.34, BCUTi-1h=13.64 — and consider physicochemical data (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 0). Output Yes or No.	No	79
O=[N+]([O-])c1ccc2c[nH]nc2c1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=[N+]([O-])c1ccc2c[nH]nc2c1 with features BCUTdv-1h=7.00, MaxAbsPartialCharge=0.28, BCUT2D_MWHI=16.63, BCUTse-1h=3.76, BCUTi-1h=14.69 and physicochemical properties MW 163.13599999999997, logP 1.4710999999999999, TPSA 71.82, HBD 1, HBA 3, rotatable bonds 1, Fsp3 0.0, aromatic rings 2, heteroatoms 5, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	80
O=C1CCc2c1ccc1c2ccc2ccccc21	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C1CCc2c1ccc1c2ccc2ccccc21 with these properties — BCUT2D_MRHI=6.13, RPCG=0.19, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, BCUTse-1l=2.38 — and consider physicochemical data (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). Output Yes or No.	Yes	81
O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1, features (BCUTdv-1h: 7.00, BCUTse-1h: 3.76, BCUT2D_MWHI: 16.65, BCUT2D_MWLOW: 10.12, BCUTi-1h: 14.59), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.	Yes	82
O=C(/N=c1\sn(C(=O)c2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc12)c1ccccc1[N+](=O)[O-]	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 493.41300000000024, logP 3.857000000000003, TPSA 180.85, HBD 0, HBA 10, rotatable bonds 5, Fsp3 0.0, aromatic rings 4, heteroatoms 14, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	Yes	83
C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1	The checks if a compound causes genetic mutations (mutagenicity). For molecule C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 with feature values (MinAbsPartialCharge: 0.25, BCUTse-1h: 3.70, BCUTse-1l: 2.43, BCUT2D_MWLOW: 10.03, MaxAbsPartialCharge: 0.51) and physicochemical properties (MW 328.4120000000001, logP 2.1353999999999997, TPSA 95.57999999999998, HBD 4, HBA 4, rotatable bonds 8, Fsp3 0.3157894736842105, aromatic rings 2, heteroatoms 5, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	84
CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2 with these properties — qed=0.52, BCUT2D_MWHI=35.50, BCUT2D_MRHI=7.99, ATSC2pe=-0.50, BCUTi-1h=14.69 — and consider physicochemical data (MW 387.9360000000001, logP 4.655400000000005, TPSA 41.290000000000006, HBD 1, HBA 5, rotatable bonds 6, Fsp3 0.35, aromatic rings 3, heteroatoms 6, formal charge 0). Output Yes or No.	Yes	85
COC(=O)c1ccccc1N	The checks if a compound causes genetic mutations (mutagenicity). For molecule COC(=O)c1ccccc1N with feature values (MaxAbsPartialCharge: 0.47, BCUTse-1h: 3.71, BCUTse-1l: 2.44, BCUT2D_MWLOW: 10.17, MinAbsPartialCharge: 0.34) and physicochemical properties (MW 151.16499999999996, logP 1.0554, TPSA 52.32, HBD 1, HBA 3, rotatable bonds 1, Fsp3 0.125, aromatic rings 1, heteroatoms 3, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	86
CC1OC1C	The checks if a compound causes genetic mutations (mutagenicity). For molecule CC1OC1C with feature values (ATSC2pe: -0.12, BCUT2D_MRHI: 4.73, BCUT2D_MWHI: 16.59, BCUTs-1l: 1.22, BCUTi-1h: 13.63) and physicochemical properties (MW 72.107, logP 0.7936, TPSA 12.53, HBD 0, HBA 1, rotatable bonds 0, Fsp3 1.0, aromatic rings 0, heteroatoms 1, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	Yes	87
Nc1ccc(-c2ccccc2)cc1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Nc1ccc(-c2ccccc2)cc1 with features RPCG=0.17, BCUTdv-1h=4.14, BCUT2D_MRLOW=1.61, MaxAbsPartialCharge=0.40, MinEStateIndex=0.81 and physicochemical properties MW 169.227, logP 2.9358000000000013, TPSA 26.02, HBD 1, HBA 1, rotatable bonds 1, Fsp3 0.0, aromatic rings 2, heteroatoms 1, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	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	The checks if a compound causes genetic mutations (mutagenicity). For molecule 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 feature values (BalabanJ: 2.08, MinAbsPartialCharge: 0.33, ATSC2pe: 1.10, BCUT2D_MWLOW: 9.67, BCUTi-1h: 13.64) and physicochemical properties (MW 262.305, logP 1.2462999999999997, TPSA 63.60000000000001, HBD 1, HBA 4, rotatable bonds 0, Fsp3 0.6, aromatic rings 0, heteroatoms 4, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	89
COC1=CC=CC=CC1	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COC1=CC=CC=CC1, features (MinEStateIndex: 0.91, ATSC2pe: -0.45, BCUTs-1l: 1.42, BCUT2D_MRHI: 5.19, BCUTi-1h: 13.63), and physicochemical properties (MW 122.16699999999997, logP 2.0328, TPSA 9.23, HBD 0, HBA 1, rotatable bonds 1, Fsp3 0.25, aromatic rings 0, heteroatoms 1, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	Yes	90
CC(C)Nc1nc(N)nc(Cl)n1	The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC(C)Nc1nc(N)nc(Cl)n1, features (BCUT2D_MWHI: 35.50, MinEStateIndex: 0.10, RPCG: 0.16, ATSC2pe: 3.00, BCUTs-1l: 1.29), and physicochemical properties (MW 187.63400000000001, logP 0.9275, TPSA 76.72, HBD 2, HBA 5, rotatable bonds 2, Fsp3 0.5, aromatic rings 1, heteroatoms 6, formal charge 0), decide if it would be mutagenic. Reply Yes or No.	No	91
CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 426.68200000000024, logP 7.626400000000009, TPSA 52.60000000000001, HBD 0, HBA 4, rotatable bonds 21, Fsp3 0.9230769230769231, aromatic rings 0, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	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=3.73, RPCG=0.05, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 721.8380000000002, logP 2.5642000000000036, tpsa 288.51, hbd 8, hba 12, rotatable bonds 29, fsp3 0.8235294117647058, aromatic ring count 0, heteroatom count 16, formal charge 0? Answer Yes or No.	No	93
COP(=O)(OC)OC=C(Cl)Cl	The checks if a compound causes genetic mutations (mutagenicity). For molecule COP(=O)(OC)OC=C(Cl)Cl with feature values (BalabanJ: 4.10, BCUTse-1h: 3.72, ATSC2pe: 2.67, AATSC1c: -0.04, RPCG: 0.40) and physicochemical properties (MW 220.976, logP 2.6804000000000006, TPSA 44.760000000000005, HBD 0, HBA 4, rotatable bonds 4, Fsp3 0.5, aromatic rings 0, heteroatoms 7, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	Yes	94
O=C1CCCCCCCCCCCC(=O)OCCO1	Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 270.3689999999999, logP 3.377500000000002, TPSA 52.60000000000001, HBD 0, HBA 4, rotatable bonds 0, Fsp3 0.8666666666666667, aromatic rings 0, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.	No	95
FC(F)(F)c1ccc(CCl)cc1	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES FC(F)(F)c1ccc(CCl)cc1 with these properties — ATSC2pe=5.03, BalabanJ=2.93, BCUTse-1l=2.44, BCUTi-1h=17.43, MinEStateIndex=-4.26 — and consider physicochemical data (MW 194.583, logP 3.4442000000000013, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 1, Fsp3 0.25, aromatic rings 1, heteroatoms 4, formal charge 0). Output Yes or No.	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 checks if a compound causes genetic mutations (mutagenicity). For molecule 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 feature values (MATS2pe: 0.23, qed: 0.46, BCUTs-1l: 1.18, ATSC2pe: 1.89, BCUTi-1h: 13.62) and physicochemical properties (MW 436.6800000000002, logP 8.458200000000005, TPSA 40.46, HBD 2, HBA 2, rotatable bonds 2, Fsp3 0.5333333333333333, aromatic rings 2, heteroatoms 2, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.	No	97
Nc1ccc(O)cc1	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Nc1ccc(O)cc1 with these properties — RPCG=0.29, BCUTdv-1h=5.01, qed=0.38, BCUTse-1l=2.44, BCUT2D_MRHI=5.40 — and consider physicochemical data (MW 109.12799999999999, logP 0.9743999999999999, TPSA 46.25, HBD 2, HBA 2, rotatable bonds 0, Fsp3 0.0, aromatic rings 1, heteroatoms 2, formal charge 0). Output Yes or No.	No	98
CC(C)C(=O)Nc1snc2cc(Cl)ccc12	Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(C)C(=O)Nc1snc2cc(Cl)ccc12 with these properties — MATS2pe=0.22, BCUT2D_MWHI=35.50, qed=0.89, MinEStateIndex=-0.04, ATSC2pe=1.12 — and consider physicochemical data (MW 254.742, logP 3.544200000000002, TPSA 41.99, HBD 1, HBA 3, rotatable bonds 2, Fsp3 0.2727272727272727, aromatic rings 2, heteroatoms 5, formal charge 0). Output Yes or No.	No	99

Cc1cc(=O)oc2ccc3c(c12)C1(C)OOC1(C)O3

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cc(=O)oc2ccc3c(c12)C1(C)OOC1(C)O3 with these properties — BCUT2D_MRLOW=-0.59, ATSC2pe=2.66, BCUT2D_MWHI=17.29, BCUTse-1h=3.77, MinAbsPartialCharge=0.34 — and consider physicochemical data (MW 260.24499999999995, logP 2.3870200000000006, TPSA 57.900000000000006, HBD 0, HBA 5, rotatable bonds 0, Fsp3 0.35714285714285715, aromatic rings 2, heteroatoms 5, formal charge 0). Output Yes or No.

Yes

0

CN(CC(O)CO)N=O

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CN(CC(O)CO)N=O, features (BCUTse-1l: 2.59, BCUTdv-1h: 6.04, BCUT2D_MRHI: 4.54, BCUTse-1h: 3.74, BCUTi-1h: 14.66), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.

Yes

1

O=[N+]([O-])c1ccc(OC2CO2)cc1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=[N+]([O-])c1ccc(OC2CO2)cc1 with features MinAbsPartialCharge=0.27, BCUT2D_MRHI=5.36, BCUTdv-1h=7.00, BCUTse-1h=3.76, BCUT2D_MWHI=16.76 and physicochemical properties MW 181.14699999999996, logP 1.3298999999999999, TPSA 64.9, HBD 0, HBA 4, rotatable bonds 3, Fsp3 0.25, aromatic rings 1, heteroatoms 5, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

2

CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1 with features BCUTdv-1h=7.01, ATSC2pe=6.79, BCUT2D_MWHI=35.50, BCUTi-1h=17.43, MinEStateIndex=-4.61 and physicochemical properties MW 310.74699999999996, logP 3.3625000000000007, TPSA 58.28, HBD 3, HBA 3, rotatable bonds 3, Fsp3 0.5384615384615384, aromatic rings 1, heteroatoms 7, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

No

3

Cc1ccc2c(ccc3ccccc32)c1

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1ccc2c(ccc3ccccc32)c1 with these properties — MinEStateIndex=1.31, BCUT2D_MRLOW=1.51, BCUT2D_MWHI=14.03, BCUTi-1h=11.64, BCUTse-1l=2.38 — and consider physicochemical data (MW 192.261, logP 4.301420000000003, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.06666666666666667, aromatic rings 3, heteroatoms 0, formal charge 0). Output Yes or No.

Yes

4

OC[PH](CO)(CO)CO

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: OC[PH](CO)(CO)CO and properties BCUT2D_MWHI=nan, BCUT2D_MWLOW=nan, MinAbsPartialCharge=nan, BCUTi-1h=13.63, RPCG=nan, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 156.118, logP -1.4645000000000001, tpsa 80.92, hbd 4, hba 4, rotatable bonds 4, fsp3 1.0, aromatic ring count 0, heteroatom count 5, formal charge 0? Answer Yes or No.

No

5

C/C=C/c1ccc(OC)cc1

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES C/C=C/c1ccc(OC)cc1 with these properties — BCUTs-1l=1.52, AATSC1c=-0.00, ATSC2pe=-0.30, BCUTse-1l=2.43, BCUTi-1h=13.63 — and consider physicochemical data (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). Output Yes or No.

No

6

c1ccc2c(c1)-c1cc3c(cc1C1NC21)-c1ccccc1C1NC31

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug c1ccc2c(c1)-c1cc3c(cc1C1NC21)-c1ccccc1C1NC31 with features ATSC2pe=-0.65, BCUTdv-1h=4.25, BCUT2D_MWLOW=9.78, MinEStateIndex=0.50, BalabanJ=1.55 and physicochemical properties MW 308.384, logP 4.418600000000003, TPSA 43.88, HBD 2, HBA 2, rotatable bonds 0, Fsp3 0.18181818181818182, aromatic rings 3, heteroatoms 2, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

7

COc1nsc2cccc([N+](=O)[O-])c12

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: COc1nsc2cccc([N+](=O)[O-])c12 and properties BCUT2D_MWLOW=10.21, AATSC1c=-0.01, BCUT2D_MRHI=7.13, BCUTse-1h=3.76, BCUTi-1h=14.59, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 210.21399999999997, logP 2.2131000000000007, tpsa 65.26, hbd 0, hba 5, rotatable bonds 2, fsp3 0.125, aromatic ring count 2, heteroatom count 6, formal charge 0? Answer Yes or No.

Yes

8

CC(C)=CCC1CCCC1=O

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(C)=CCC1CCCC1=O and properties BCUTs-1l=1.23, RPCG=0.20, AATSC1c=-0.00, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 152.237, logP 2.711900000000001, tpsa 17.07, hbd 0, hba 1, rotatable bonds 2, fsp3 0.7, aromatic ring count 0, heteroatom count 1, formal charge 0? Answer Yes or No.

No

9

CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC with these properties — BCUT2D_MWLOW=10.07, AATSC1c=-0.01, BCUTse-1h=3.72, ATSC2pe=1.26, BCUTi-1h=13.64 — and consider physicochemical data (MW 514.8570000000005, logP 9.428, TPSA 52.60000000000001, HBD 0, HBA 5, rotatable bonds 28, Fsp3 0.9333333333333333, aromatic rings 0, heteroatoms 5, formal charge 0). Output Yes or No.

No

10

CCOC(=O)N(CC)N=O

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCOC(=O)N(CC)N=O with these properties — BCUTs-1l=1.46, BCUTdv-1h=6.04, RPCG=0.42, BCUTse-1h=3.74, BCUTi-1h=14.66 — and consider physicochemical data (MW 146.146, logP 1.1462, TPSA 58.97, HBD 0, HBA 4, rotatable bonds 3, Fsp3 0.8, aromatic rings 0, heteroatoms 5, formal charge 0). Output Yes or No.

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, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 173.216, logP 1.6288, tpsa 75.75999999999999, hbd 1, hba 3, rotatable bonds 6, fsp3 0.8571428571428571, aromatic ring count 0, heteroatom count 5, formal charge 0? Answer Yes or No.

Yes

12

O=C(C(=O)c1ccccc1)c1ccccc1

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(C(=O)c1ccccc1)c1ccccc1, features (VSA_EState5: -0.93, MinAbsPartialCharge: 0.23, BCUT2D_MRHI: 6.49, BCUTse-1l: 2.44, BCUTi-1h: 13.64), and physicochemical properties (MW 210.232, logP 2.752200000000001, TPSA 34.14, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.0, aromatic rings 2, heteroatoms 2, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

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, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 164.20399999999998, logP 1.7726199999999999, tpsa 21.759999999999998, hbd 0, hba 2, rotatable bonds 3, fsp3 0.4, aromatic ring count 1, heteroatom count 2, formal charge 0? Answer Yes or No.

Yes

14

Oc1c(Cl)cccc1Cl

The checks if a compound causes genetic mutations (mutagenicity). For molecule Oc1c(Cl)cccc1Cl with feature values (BCUT2D_MWHI: 35.50, BCUT2D_MRLOW: 0.48, BCUTs-1l: 1.29, BCUTse-1l: 2.44, BCUTi-1h: 13.62) and physicochemical properties (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), predict if it would be mutagenic. Reply only Yes or No.

No

15

Nc1ccccc1SCSc1ccccc1N

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES Nc1ccccc1SCSc1ccccc1N, features (qed: 0.50, RPCG: 0.11, MaxAbsPartialCharge: 0.40, BCUTi-1h: 14.54, MinEStateIndex: 0.83), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.

Yes

16

Cc1ccncc1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Cc1ccncc1 with features BCUTs-1l=1.53, BCUTse-1l=2.46, AATSC1c=-0.00, BCUT2D_MWHI=14.60, BCUT2D_MRHI=5.05 and physicochemical properties 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 it as mutagenic or not. Answer Yes or No.

No

17

CC(=O)Oc1ccc2c(c1)OC1(C)OOC21C

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(=O)Oc1ccc2c(c1)OC1(C)OOC21C with these properties — BCUTse-1l=2.44, ATSC2pe=2.66, BCUT2D_MWHI=17.29, BCUTse-1h=3.77, BCUT2D_MWLOW=9.89 — and consider physicochemical data (MW 236.22299999999996, logP 1.8974999999999997, TPSA 53.99000000000001, HBD 0, HBA 5, rotatable bonds 1, Fsp3 0.4166666666666667, aromatic rings 1, heteroatoms 5, formal charge 0). Output Yes or No.

Yes

18

Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 226.235, logP 2.7482000000000006, TPSA 69.16, HBD 1, HBA 3, rotatable bonds 1, Fsp3 0.07692307692307693, aromatic rings 2, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

19

c1ccc2c(c1)-c1ccc3ccccc3c1C1NC21

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug c1ccc2c(c1)-c1ccc3ccccc3c1C1NC21 with features BCUT2D_MWHI=15.15, BalabanJ=1.94, MinEStateIndex=0.51, BCUTdv-1h=4.28, BCUT2D_MWLOW=9.83 and physicochemical properties MW 243.309, logP 4.205800000000003, TPSA 21.94, HBD 1, HBA 1, rotatable bonds 0, Fsp3 0.1111111111111111, aromatic rings 3, heteroatoms 1, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

20

Cc1ccc2ccccc2c1[N+](=O)[O-]

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1ccc2ccccc2c1[N+](=O)[O-] with these properties — BCUTdv-1h=7.00, BCUTs-1l=1.38, BCUT2D_MWHI=16.63, BalabanJ=2.90, BCUTse-1h=3.76 — and consider physicochemical data (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). Output Yes or No.

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, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 206.28499999999997, logP 2.761700000000001, tpsa 21.759999999999998, hbd 0, hba 2, rotatable bonds 3, fsp3 0.5384615384615384, aromatic ring count 1, heteroatom count 2, formal charge 0? Answer Yes or No.

Yes

22

COc1ccc(CNC(=O)C(C)Br)cc1

The checks if a compound causes genetic mutations (mutagenicity). For molecule COc1ccc(CNC(=O)C(C)Br)cc1 with feature values (BCUTs-1l: 1.02, qed: 0.85, RPCG: 0.16, BCUT2D_MWHI: 79.92, ATSC2pe: -0.07) and physicochemical properties (MW 272.142, logP 2.0947999999999998, TPSA 38.33, HBD 1, HBA 2, rotatable bonds 4, Fsp3 0.36363636363636365, aromatic rings 1, heteroatoms 4, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

Yes

23

ClCc1cccc(CCl)c1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug ClCc1cccc(CCl)c1 with features BCUT2D_MRLOW=1.32, BCUTse-1l=2.44, BCUTs-1h=2.25, AATSC1c=-0.00, BCUTi-1h=12.98 and physicochemical properties 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, classify it as mutagenic or not. Answer Yes or No.

No

24

CC1=CC[C@H]2C[C@@H]1C2(C)C

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC1=CC[C@H]2C[C@@H]1C2(C)C with features BCUTdv-1h=4.06, ATSC2pe=0.22, BCUT2D_MRHI=5.21, BCUT2D_MWHI=14.54, BCUTi-1h=11.55 and physicochemical properties MW 136.238, logP 2.9987000000000013, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.8, aromatic rings 0, heteroatoms 0, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

No

25

O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC=C2

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCC=C2, features (MaxAbsPartialCharge: 0.28, BCUTse-1h: 3.76, BCUT2D_MWHI: 16.63, BCUT2D_MRHI: 6.26, BCUTse-1l: 2.37), and physicochemical properties (MW 299.32900000000006, logP 5.451600000000003, TPSA 43.14, HBD 0, HBA 2, rotatable bonds 1, Fsp3 0.1, aromatic rings 4, heteroatoms 3, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

Yes

26

CCCCN(N=O)/C(C=O)=N/O

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CCCCN(N=O)/C(C=O)=N/O, features (qed: 0.17, MaxAbsPartialCharge: 0.41, BCUT2D_MRHI: 6.26, BCUTse-1h: 3.74, BCUTi-1h: 14.66), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.

Yes

27

Cc1ccc(NN=NCc2ccccc2)cc1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Cc1ccc(NN=NCc2ccccc2)cc1 with features BCUTs-1l=1.43, BCUTse-1l=2.44, MinEStateIndex=0.60, AATSC1c=-0.00, BCUTi-1h=14.76 and physicochemical properties MW 225.29500000000007, logP 3.9743200000000023, TPSA 36.75, HBD 1, HBA 2, rotatable bonds 4, Fsp3 0.14285714285714285, aromatic rings 2, heteroatoms 3, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

28

CN(C)NC(=O)CCC(=O)O

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 160.173, logP -0.556, TPSA 69.64, HBD 2, HBA 3, rotatable bonds 4, Fsp3 0.6666666666666666, aromatic rings 0, heteroatoms 5, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

No

29

Cc1c2ccccc2c(CO)c2ccccc12

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: Cc1c2ccccc2c(CO)c2ccccc12 and properties BCUT2D_MWLOW=9.93, BCUTdv-1h=5.00, RPCG=0.21, BCUTi-1h=13.62, BCUTse-1l=2.38, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 222.28699999999998, logP 3.793720000000002, tpsa 20.23, hbd 1, hba 1, rotatable bonds 1, fsp3 0.125, aromatic ring count 3, heteroatom count 1, formal charge 0? Answer Yes or No.

Yes

30

CC(=O)c1ccccc1

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(=O)c1ccccc1 and properties BCUT2D_MWLOW=10.15, BalabanJ=2.98, BCUTse-1l=2.44, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 120.15099999999995, logP 1.8892, tpsa 17.07, hbd 0, hba 1, rotatable bonds 1, fsp3 0.125, aromatic ring count 1, heteroatom count 1, formal charge 0? Answer Yes or No.

No

31

CN(C)CCOC(c1ccccc1)c1ccccc1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CN(C)CCOC(c1ccccc1)c1ccccc1 with features AATSC1c=-0.00, BCUTs-1l=1.27, qed=0.78, BCUTse-1l=2.43, BCUT2D_MRHI=5.29 and physicochemical properties MW 255.36100000000002, logP 3.3542000000000023, TPSA 12.47, HBD 0, HBA 2, rotatable bonds 6, Fsp3 0.29411764705882354, aromatic rings 2, heteroatoms 2, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

No

32

O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C(O)C(O)C=C4

The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])c1ccc2ccc3cc4c(c5ccc1c2c35)C(O)C(O)C=C4 with feature values (AATSC1c: -0.01, MinEStateIndex: -1.01, BCUT2D_MWHI: 16.63, BCUT2D_MRHI: 6.25, BCUTse-1l: 2.37) and physicochemical properties (MW 331.327, logP 3.913300000000002, TPSA 83.60000000000001, HBD 2, HBA 4, rotatable bonds 1, Fsp3 0.1, aromatic rings 4, heteroatoms 5, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

Yes

33

O=[N+]([O-])C(Cl)(Cl)Cl

The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])C(Cl)(Cl)Cl with feature values (RPCG: 0.85, BCUTi-1h: 14.59, BCUT2D_MRHI: 6.65, BCUTse-1h: 3.76, AvgIpc: 1.31) and physicochemical properties (MW 164.37500000000003, logP 1.5908, TPSA 43.14, HBD 0, HBA 2, rotatable bonds 0, Fsp3 1.0, aromatic rings 0, heteroatoms 6, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

Yes

34

COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1Cl

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COC[C@@H](O)Cn1cc([N+](=O)[O-])nc1Cl, features (ATSC2pe: -0.42, BCUT2D_MRHI: 6.28, BCUT2D_MWHI: 35.50, BCUTse-1h: 3.76, BCUTi-1h: 14.60), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.

Yes

35

O=[N+]([O-])c1ccc(I)c([N+](=O)[O-])c1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 294.004, logP 2.1076, TPSA 86.28, HBD 0, HBA 4, rotatable bonds 2, Fsp3 0.0, aromatic rings 1, heteroatoms 7, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

36

O=[N+]([O-])c1ccc2c(c1)Oc1ccc([N+](=O)[O-])cc1O2

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(c1)Oc1ccc([N+](=O)[O-])cc1O2 and properties BCUTdv-1h=7.01, BCUT2D_MWLOW=10.20, BCUTse-1l=2.44, BCUTi-1h=14.60, BCUT2D_MWHI=16.63, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 274.188, logP 3.4010000000000016, tpsa 104.74000000000001, hbd 0, hba 6, rotatable bonds 2, fsp3 0.0, aromatic ring count 2, heteroatom count 8, formal charge 0? Answer Yes or No.

Yes

37

CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 with features BCUTs-1l=1.24, MaxAbsPartialCharge=0.51, ATSC2pe=1.19, BCUTi-1h=13.64, MinAbsPartialCharge=0.34 and physicochemical properties MW 322.401, logP 3.290800000000003, TPSA 86.99, HBD 3, HBA 5, rotatable bonds 0, Fsp3 0.6111111111111112, aromatic rings 1, heteroatoms 5, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

No

38

Cc1cc2ccccc2c2ccc3c(c12)C=CC(=O)C3=O

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cc2ccccc2c2ccc3c(c12)C=CC(=O)C3=O with these properties — MinAbsPartialCharge=0.23, MaxAbsPartialCharge=0.29, BCUTi-1h=13.64, BCUT2D_MWLOW=9.87, BCUTse-1l=2.38 — and consider physicochemical data (MW 272.303, logP 4.080020000000003, TPSA 34.14, HBD 0, HBA 2, rotatable bonds 0, Fsp3 0.05263157894736842, aromatic rings 3, heteroatoms 2, formal charge 0). Output Yes or No.

Yes

39

CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C with features BCUT2D_MWLOW=9.94, BCUT2D_MRHI=4.75, BCUTdv-1h=6.11, BCUT2D_MWHI=17.22, BCUTse-1h=3.77 and physicochemical properties MW 290.444, logP 4.817200000000005, TPSA 36.92, HBD 0, HBA 4, rotatable bonds 7, Fsp3 1.0, aromatic rings 0, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

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, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 314.38100000000003, logP 3.3310000000000013, tpsa 59.67, hbd 1, hba 4, rotatable bonds 3, fsp3 0.42105263157894735, aromatic ring count 2, heteroatom count 4, formal charge 0? Answer Yes or No.

Yes

41

Nc1ccc(N=Nc2cccc(N=Nc3ccc(N)cc3N)c2)c(N)c1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 346.39800000000014, logP 4.846200000000002, TPSA 153.51999999999998, HBD 4, HBA 8, rotatable bonds 4, Fsp3 0.0, aromatic rings 3, heteroatoms 8, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

42

OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1

The checks if a compound causes genetic mutations (mutagenicity). For molecule OC(Cn1ccnc1)c1ccc(CCc2ccccc2)cc1 with feature values (BCUTse-1l: 2.43, BCUTdv-1h: 5.04, BCUTs-1l: 1.26, BCUT2D_MRHI: 5.25, BalabanJ: 1.58) and physicochemical properties (MW 292.382, logP 3.401900000000002, TPSA 38.05, HBD 1, HBA 3, rotatable bonds 6, Fsp3 0.21052631578947367, aromatic rings 3, heteroatoms 3, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

43

O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O

The checks if a compound causes genetic mutations (mutagenicity). For molecule O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O with feature values (BCUT2D_MWHI: 35.50, BCUTse-1l: 2.43, ATSC2pe: 1.50, BCUTs-1l: 1.30, MinAbsPartialCharge: 0.34) and physicochemical properties (MW 291.69, logP 3.4800000000000013, TPSA 86.63000000000001, HBD 3, HBA 3, rotatable bonds 4, Fsp3 0.0, aromatic rings 2, heteroatoms 6, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

44

CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC1CS(=O)(=O)CCN1N=Cc1ccc([N+](=O)[O-])o1, features (MinEStateIndex: -2.98, BCUTse-1h: 3.77, ATSC2pe: 1.86, BCUT2D_MWHI: 32.23, BCUTi-1h: 14.64), and physicochemical properties (MW 287.297, logP 0.6406000000000001, TPSA 106.02, HBD 0, HBA 7, rotatable bonds 3, Fsp3 0.5, aromatic rings 1, heteroatoms 9, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

Yes

45

O=[N+]([O-])c1ccc(C2OCC3(CO)COC(c4ccc([N+](=O)[O-])cc4)N23)cc1

The checks if a compound causes genetic mutations (mutagenicity). For molecule O=[N+]([O-])c1ccc(C2OCC3(CO)COC(c4ccc([N+](=O)[O-])cc4)N23)cc1 with feature values (MaxAbsPartialCharge: 0.39, BCUTdv-1h: 7.01, BCUT2D_MWHI: 16.63, BalabanJ: 1.67, BCUTi-1h: 14.60) and physicochemical properties (MW 387.348, logP 2.2939, TPSA 128.21000000000004, HBD 1, HBA 8, rotatable bonds 5, Fsp3 0.3333333333333333, aromatic rings 2, heteroatoms 10, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

Yes

46

CCOP(=S)(OCC(C)C)SCCl

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCOP(=S)(OCC(C)C)SCCl and properties BCUT2D_MWHI=35.50, BCUT2D_MWLOW=10.25, BalabanJ=3.99, MinAbsPartialCharge=0.25, BCUTi-1h=13.63, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 262.764, logP 3.8495000000000035, tpsa 18.46, hbd 0, hba 4, rotatable bonds 7, fsp3 1.0, aromatic ring count 0, heteroatom count 6, formal charge 0? Answer Yes or No.

No

47

CNC1=C2CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CNC1=C2CC(=O)C(OC)=CC=C2c2c(cc(OC)c(OC)c2OC)CC1 with these properties — BCUT2D_MWLOW=9.91, qed=0.86, ATSC2pe=-1.75, VSA_EState5=2.07, RPCG=0.07 — and consider physicochemical data (MW 371.4330000000002, logP 3.018600000000002, TPSA 66.02000000000001, HBD 1, HBA 6, rotatable bonds 5, Fsp3 0.38095238095238093, aromatic rings 1, heteroatoms 6, formal charge 0). Output Yes or No.

No

48

CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c1ccccc1

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c1ccccc1 and properties MaxAbsPartialCharge=0.33, BCUT2D_MWLOW=10.20, ATSC2pe=1.93, BCUTdv-1h=6.03, BCUTse-1l=2.44, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 364.1950000000001, logP 3.5012000000000025, tpsa 55.839999999999996, hbd 0, hba 4, rotatable bonds 4, fsp3 0.125, aromatic ring count 2, heteroatom count 6, formal charge 0? Answer Yes or No.

Yes

49

c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12, features (BCUT2D_MRHI: 6.17, RPCG: 0.08, BCUT2D_MRLOW: 1.73, BCUTi-1h: 11.64, BCUTse-1l: 2.40), and physicochemical properties (MW 252.31599999999997, logP 5.640400000000003, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 0, Fsp3 0.0, aromatic rings 4, heteroatoms 0, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

Yes

50

O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23 with these properties — BCUTs-1l=1.32, AATSC1c=-0.04, MaxAbsPartialCharge=0.50, BCUTse-1l=2.38, MinAbsPartialCharge=0.34 — and consider physicochemical data (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). Output Yes or No.

No

51

ClC(Cl)(Cl)[C@@H]1CO1

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES ClC(Cl)(Cl)[C@@H]1CO1 with these properties — BCUTse-1h=3.68, BCUTs-1l=1.07, BCUT2D_MRHI=6.68, BCUTi-1h=13.63, BCUT2D_MWHI=35.58 — and consider physicochemical data (MW 161.415, logP 1.7553999999999998, TPSA 12.53, HBD 0, HBA 1, rotatable bonds 0, Fsp3 1.0, aromatic rings 0, heteroatoms 4, formal charge 0). Output Yes or No.

Yes

52

COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC, features (BCUT2D_MRHI: 5.55, VSA_EState5: 2.23, BCUTse-1l: 2.44, ATSC2pe: -0.31, qed: 0.85), and physicochemical properties (MW 290.32300000000004, logP 1.2575999999999998, TPSA 105.51, HBD 2, HBA 7, rotatable bonds 5, Fsp3 0.2857142857142857, aromatic rings 2, heteroatoms 7, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

No

53

CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12 with these properties — BCUTse-1l=2.44, BCUT2D_MWLOW=9.97, BalabanJ=1.42, ATSC2pe=-0.60, BCUT2D_MWHI=16.61 — and consider physicochemical data (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). Output Yes or No.

No

54

CCCCSCCC(N)C(=O)O

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 191.296, logP 1.3216999999999999, TPSA 63.32000000000001, HBD 2, HBA 3, rotatable bonds 7, Fsp3 0.875, aromatic rings 0, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

No

55

Clc1cc(Cl)c(Cl)c(Cl)c1Cl

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Clc1cc(Cl)c(Cl)c(Cl)c1Cl with these properties — BCUTs-1h=2.12, AATSC1c=-0.00, BCUTs-1l=1.26, BCUTse-1l=2.44, BCUTi-1h=12.98 — and consider physicochemical data (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). Output Yes or No.

No

56

CC(N)C(O)c1ccccc1

The checks if a compound causes genetic mutations (mutagenicity). For molecule CC(N)C(O)c1ccccc1 with feature values (qed: 0.66, ATSC2pe: -0.14, BCUTse-1l: 2.44, BCUTdv-1h: 5.01, BCUT2D_MRHI: 5.18) and physicochemical properties (MW 151.20899999999997, logP 1.0672000000000001, TPSA 46.25, HBD 2, HBA 2, rotatable bonds 2, Fsp3 0.3333333333333333, aromatic rings 1, heteroatoms 2, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

57

Clc1ccccc1

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Clc1ccccc1 with these properties — ATSC2pe=-0.05, BCUTs-1l=1.30, AATSC1c=-0.00, BCUTse-1l=2.45, BCUTi-1h=12.97 — and consider physicochemical data (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 charge 0). Output Yes or No.

No

58

CCCCN(N)CCCC

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CCCCN(N)CCCC, features (BCUTi-1l: 11.09, MinEStateIndex: 1.05, BCUT2D_MWHI: 15.39, BCUT2D_MRHI: 4.47, BCUTi-1h: 14.65), and physicochemical properties (MW 144.262, logP 1.7623, TPSA 29.259999999999998, HBD 1, HBA 2, rotatable bonds 6, Fsp3 1.0, aromatic rings 0, heteroatoms 2, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

No

59

O=C(O)CCCOc1ccc(Cl)cc1Cl

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(O)CCCOc1ccc(Cl)cc1Cl, features (BCUTse-1h: 3.71, BCUT2D_MWHI: 35.50, BCUTse-1l: 2.44, BCUTi-1h: 13.64, BCUTs-1l: 1.30), and physicochemical properties (MW 249.09300000000002, logP 3.237000000000002, TPSA 46.53, HBD 1, HBA 2, rotatable bonds 5, Fsp3 0.3, aromatic rings 1, heteroatoms 5, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

No

60

Cc1cccc(C(=O)O)c1[N+](=O)[O-]

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Cc1cccc(C(=O)O)c1[N+](=O)[O-] with these properties — BCUTdv-1h=7.00, MinEStateIndex=-1.28, BCUT2D_MWHI=16.63, MinAbsPartialCharge=0.34, BCUTse-1h=3.76 — and consider physicochemical data (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). Output Yes or No.

Yes

61

CCCC=O

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug CCCC=O with features BCUTse-1l=2.57, AvgIpc=1.41, BCUTse-1h=3.70, BCUT2D_MWHI=16.13, BCUTi-1h=13.64 and physicochemical properties MW 72.107, logP 0.9854, TPSA 17.07, HBD 0, HBA 1, rotatable bonds 2, Fsp3 0.75, aromatic rings 0, heteroatoms 1, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

No

62

O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: O=C1c2c(O)ccc(O)c2C(=O)c2c(NCCO)ccc(NCCO)c21 and properties BCUTs-1l=1.36, BalabanJ=2.26, MaxAbsPartialCharge=0.51, BCUT2D_MWLOW=9.81, ATSC2pe=-1.44, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 358.3500000000001, logP 0.6816, tpsa 139.12, hbd 6, hba 8, rotatable bonds 6, fsp3 0.2222222222222222, aromatic ring count 2, heteroatom count 8, formal charge 0? Answer Yes or No.

Yes

63

CC(=O)Nc1ccc2c3c(cccc13)-c1cc(O)ccc1-2

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC(=O)Nc1ccc2c3c(cccc13)-c1cc(O)ccc1-2, features (RPCG: 0.20, BCUTse-1h: 3.70, MaxAbsPartialCharge: 0.51, BCUT2D_MRHI: 6.19, BCUTse-1l: 2.40), and physicochemical properties (MW 275.307, logP 4.151200000000002, TPSA 49.33, HBD 2, HBA 2, rotatable bonds 1, Fsp3 0.05555555555555555, aromatic rings 3, heteroatoms 3, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

Yes

64

CC(=O)Cl

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(=O)Cl with these properties — BCUT2D_MWHI=35.50, MATS2pe=0.50, BCUTi-1h=13.64, AvgIpc=0.81, BCUTs-1l=1.31 — and consider physicochemical data (MW 78.498, logP 0.7717, TPSA 17.07, HBD 0, HBA 1, rotatable bonds 0, Fsp3 0.5, aromatic rings 0, heteroatoms 2, formal charge 0). Output Yes or No.

No

65

O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F, features (BalabanJ: 2.43, BCUTdv-1h: 7.01, BCUT2D_MWHI: 19.41, MinEStateIndex: -4.92, BCUTi-1h: 17.43), and physicochemical properties (MW 296.20099999999996, logP -0.8039000000000001, TPSA 104.55000000000001, HBD 3, HBA 6, rotatable bonds 2, Fsp3 0.6, aromatic rings 1, heteroatoms 10, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

Yes

66

CCCCCl

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCCCCl with these properties — MaxAbsPartialCharge=0.13, BCUT2D_MWHI=35.50, BCUT2D_MRHI=6.17, BCUTs-1l=1.27, BCUTi-1h=12.97 — and consider physicochemical data (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 0). Output Yes or No.

No

67

COc1ccc2c(CBr)cc(=O)oc2c1

The checks if a compound causes genetic mutations (mutagenicity). For molecule COc1ccc2c(CBr)cc(=O)oc2c1 with feature values (VSA_EState5: 0.68, qed: 0.62, MinAbsPartialCharge: 0.34, BCUT2D_MWLOW: 10.13, MaxAbsPartialCharge: 0.50) and physicochemical properties (MW 269.094, logP 2.6965000000000012, TPSA 39.44, HBD 0, HBA 3, rotatable bonds 2, Fsp3 0.18181818181818182, aromatic rings 2, heteroatoms 4, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

68

c1ccc(OCC2CO2)cc1

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES c1ccc(OCC2CO2)cc1, features (BalabanJ: 1.85, MATS2pe: -0.26, ATSC2pe: -1.14, BCUTs-1l: 1.25, BCUT2D_MWHI: 16.60), and physicochemical properties (MW 150.177, logP 1.4641999999999997, TPSA 21.759999999999998, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.3333333333333333, aromatic rings 1, heteroatoms 2, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

Yes

69

C=C(C)C(=O)OCCC

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES C=C(C)C(=O)OCCC, features (BCUTs-1l: 1.39, BCUTse-1h: 3.71, ATSC2pe: 1.07, MinAbsPartialCharge: 0.33, BCUTi-1h: 13.64), and physicochemical properties (MW 128.17099999999996, logP 1.5157, TPSA 26.3, HBD 0, HBA 2, rotatable bonds 3, Fsp3 0.5714285714285714, aromatic rings 0, heteroatoms 2, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

No

70

CSCC(NC(=O)C(C)(C)SC)C(=O)O

The checks if a compound causes genetic mutations (mutagenicity). For molecule CSCC(NC(=O)C(C)(C)SC)C(=O)O with feature values (VSA_EState5: -0.85, MinAbsPartialCharge: 0.33, BCUT2D_MWHI: 32.17, ATSC2pe: 2.22, BCUT2D_MWLOW: 10.15) and physicochemical properties (MW 251.373, logP 1.0603999999999998, TPSA 66.4, HBD 2, HBA 4, rotatable bonds 6, Fsp3 0.7777777777777778, aromatic rings 0, heteroatoms 6, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

71

CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC and properties BCUTs-1l=1.22, BCUT2D_MWLOW=10.00, BCUTse-1h=3.72, ATSC2pe=1.65, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 426.68200000000024, logP 7.626400000000009, tpsa 52.60000000000001, hbd 0, hba 4, rotatable bonds 21, fsp3 0.9230769230769231, aromatic ring count 0, heteroatom count 4, formal charge 0? Answer Yes or No.

No

72

C=CC(=O)OCC(C)(C)C

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=CC(=O)OCC(C)(C)C and properties MinEStateIndex=-0.35, MinAbsPartialCharge=0.33, BCUTse-1h=3.71, ATSC2pe=1.23, BCUTi-1h=13.64, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 142.19799999999998, logP 1.7616999999999998, tpsa 26.3, hbd 0, hba 2, rotatable bonds 2, fsp3 0.625, aromatic ring count 0, heteroatom count 2, formal charge 0? Answer Yes or No.

No

73

O=C(Cl)c1cccc([N+](=O)[O-])c1

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C(Cl)c1cccc([N+](=O)[O-])c1 with these properties — MaxAbsPartialCharge=0.28, BCUT2D_MRHI=6.67, BCUTse-1l=2.44, AATSC1c=-0.00, BCUTse-1h=3.76 — and consider physicochemical data (MW 185.56599999999997, logP 1.9738, TPSA 60.209999999999994, HBD 0, HBA 3, rotatable bonds 2, Fsp3 0.0, aromatic rings 1, heteroatoms 5, formal charge 0). Output Yes or No.

Yes

74

C=Cc1ccccc1Cl

Mutagenicity is the ability of a drug to induce genetic alterations, commonly tested using the (a bacterial reverse mutation assay). Given SMILES: C=Cc1ccccc1Cl and properties BCUTs-1l=1.30, AATSC1c=-0.00, BCUTse-1l=2.43, BCUT2D_MWLOW=10.21, BCUTi-1h=12.97, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 138.59699999999998, logP 2.9830000000000014, tpsa 0.0, hbd 0, hba 0, rotatable bonds 1, fsp3 0.0, aromatic ring count 1, heteroatom count 1, formal charge 0? Answer Yes or No.

No

75

Cc1cnc(S)nc1O

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES Cc1cnc(S)nc1O, features (BalabanJ: 3.17, BCUT2D_MRHI: 7.80, BCUT2D_MWLOW: 10.38, MinEStateIndex: -0.00, BCUTse-1l: 2.49), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.

No

76

CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCOC(=O)C[C@H](S[P@@](=O)(OC)SC)C(=O)OCC with these properties — BCUTse-1l=2.43, BCUT2D_MWHI=33.10, MinAbsPartialCharge=0.32, ATSC2pe=2.21, BCUTi-1h=13.65 — and consider physicochemical data (MW 330.3640000000001, logP 2.7220000000000004, TPSA 78.90000000000002, HBD 0, HBA 8, rotatable bonds 9, Fsp3 0.8, aromatic rings 0, heteroatoms 9, formal charge 0). Output Yes or No.

No

77

O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=C1CN(/N=C/C=C/c2ccc([N+](=O)[O-])o2)C(=O)N1 with features AATSC1c=-0.02, BCUTs-1l=1.43, BCUT2D_MWHI=16.65, BCUTse-1h=3.76, BCUTi-1h=14.64 and physicochemical properties MW 264.19699999999995, logP 0.7385999999999999, TPSA 118.05000000000001, HBD 1, HBA 6, rotatable bonds 4, Fsp3 0.1, aromatic rings 1, heteroatoms 9, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

78

O=C(OCc1ccccc1)c1ccccc1O

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C(OCc1ccccc1)c1ccccc1O with these properties — BCUTse-1l=2.44, BCUT2D_MWLOW=10.18, BCUTs-1l=1.43, MinAbsPartialCharge=0.34, BCUTi-1h=13.64 — and consider physicochemical data (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 0). Output Yes or No.

No

79

O=[N+]([O-])c1ccc2c[nH]nc2c1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug O=[N+]([O-])c1ccc2c[nH]nc2c1 with features BCUTdv-1h=7.00, MaxAbsPartialCharge=0.28, BCUT2D_MWHI=16.63, BCUTse-1h=3.76, BCUTi-1h=14.69 and physicochemical properties MW 163.13599999999997, logP 1.4710999999999999, TPSA 71.82, HBD 1, HBA 3, rotatable bonds 1, Fsp3 0.0, aromatic rings 2, heteroatoms 5, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

80

O=C1CCc2c1ccc1c2ccc2ccccc21

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES O=C1CCc2c1ccc1c2ccc2ccccc21 with these properties — BCUT2D_MRHI=6.13, RPCG=0.19, BCUT2D_MWHI=16.14, BCUTi-1h=13.64, BCUTse-1l=2.38 — and consider physicochemical data (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). Output Yes or No.

Yes

81

O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES O=C(O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)cc1, features (BCUTdv-1h: 7.00, BCUTse-1h: 3.76, BCUT2D_MWHI: 16.65, BCUT2D_MWLOW: 10.12, BCUTi-1h: 14.59), and physicochemical properties (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), decide if it would be mutagenic. Reply Yes or No.

Yes

82

O=C(/N=c1\sn(C(=O)c2ccccc2[N+](=O)[O-])c2ccc([N+](=O)[O-])cc12)c1ccccc1[N+](=O)[O-]

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 493.41300000000024, logP 3.857000000000003, TPSA 180.85, HBD 0, HBA 10, rotatable bonds 5, Fsp3 0.0, aromatic rings 4, heteroatoms 14, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

Yes

83

C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1

The checks if a compound causes genetic mutations (mutagenicity). For molecule C[C@H](CCc1ccccc1)NC[C@@H](O)c1ccc(O)c(C(N)=O)c1 with feature values (MinAbsPartialCharge: 0.25, BCUTse-1h: 3.70, BCUTse-1l: 2.43, BCUT2D_MWLOW: 10.03, MaxAbsPartialCharge: 0.51) and physicochemical properties (MW 328.4120000000001, logP 2.1353999999999997, TPSA 95.57999999999998, HBD 4, HBA 4, rotatable bonds 8, Fsp3 0.3157894736842105, aromatic rings 2, heteroatoms 5, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

84

CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CCN(CC)CCn1nc2c3c(c(CO)ccc31)Sc1cc(Cl)ccc1-2 with these properties — qed=0.52, BCUT2D_MWHI=35.50, BCUT2D_MRHI=7.99, ATSC2pe=-0.50, BCUTi-1h=14.69 — and consider physicochemical data (MW 387.9360000000001, logP 4.655400000000005, TPSA 41.290000000000006, HBD 1, HBA 5, rotatable bonds 6, Fsp3 0.35, aromatic rings 3, heteroatoms 6, formal charge 0). Output Yes or No.

Yes

85

COC(=O)c1ccccc1N

The checks if a compound causes genetic mutations (mutagenicity). For molecule COC(=O)c1ccccc1N with feature values (MaxAbsPartialCharge: 0.47, BCUTse-1h: 3.71, BCUTse-1l: 2.44, BCUT2D_MWLOW: 10.17, MinAbsPartialCharge: 0.34) and physicochemical properties (MW 151.16499999999996, logP 1.0554, TPSA 52.32, HBD 1, HBA 3, rotatable bonds 1, Fsp3 0.125, aromatic rings 1, heteroatoms 3, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

86

CC1OC1C

The checks if a compound causes genetic mutations (mutagenicity). For molecule CC1OC1C with feature values (ATSC2pe: -0.12, BCUT2D_MRHI: 4.73, BCUT2D_MWHI: 16.59, BCUTs-1l: 1.22, BCUTi-1h: 13.63) and physicochemical properties (MW 72.107, logP 0.7936, TPSA 12.53, HBD 0, HBA 1, rotatable bonds 0, Fsp3 1.0, aromatic rings 0, heteroatoms 1, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

Yes

87

Nc1ccc(-c2ccccc2)cc1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug Nc1ccc(-c2ccccc2)cc1 with features RPCG=0.17, BCUTdv-1h=4.14, BCUT2D_MRLOW=1.61, MaxAbsPartialCharge=0.40, MinEStateIndex=0.81 and physicochemical properties MW 169.227, logP 2.9358000000000013, TPSA 26.02, HBD 1, HBA 1, rotatable bonds 1, Fsp3 0.0, aromatic rings 2, heteroatoms 1, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

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

The checks if a compound causes genetic mutations (mutagenicity). For molecule 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 feature values (BalabanJ: 2.08, MinAbsPartialCharge: 0.33, ATSC2pe: 1.10, BCUT2D_MWLOW: 9.67, BCUTi-1h: 13.64) and physicochemical properties (MW 262.305, logP 1.2462999999999997, TPSA 63.60000000000001, HBD 1, HBA 4, rotatable bonds 0, Fsp3 0.6, aromatic rings 0, heteroatoms 4, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

89

COC1=CC=CC=CC1

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES COC1=CC=CC=CC1, features (MinEStateIndex: 0.91, ATSC2pe: -0.45, BCUTs-1l: 1.42, BCUT2D_MRHI: 5.19, BCUTi-1h: 13.63), and physicochemical properties (MW 122.16699999999997, logP 2.0328, TPSA 9.23, HBD 0, HBA 1, rotatable bonds 1, Fsp3 0.25, aromatic rings 0, heteroatoms 1, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

Yes

90

CC(C)Nc1nc(N)nc(Cl)n1

The detects if compounds cause genetic damage (mutagenicity). Based on SMILES CC(C)Nc1nc(N)nc(Cl)n1, features (BCUT2D_MWHI: 35.50, MinEStateIndex: 0.10, RPCG: 0.16, ATSC2pe: 3.00, BCUTs-1l: 1.29), and physicochemical properties (MW 187.63400000000001, logP 0.9275, TPSA 76.72, HBD 2, HBA 5, rotatable bonds 2, Fsp3 0.5, aromatic rings 1, heteroatoms 6, formal charge 0), decide if it would be mutagenic. Reply Yes or No.

No

91

CCCC[C@@H](CC)COC(=O)CCCCCCCCC(=O)OC[C@H](CC)CCCC

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 426.68200000000024, logP 7.626400000000009, TPSA 52.60000000000001, HBD 0, HBA 4, rotatable bonds 21, Fsp3 0.9230769230769231, aromatic rings 0, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

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=3.73, RPCG=0.05, is this compound mutagenic, take into consideration the physicochemical properties of the molecule: molecular weight 721.8380000000002, logP 2.5642000000000036, tpsa 288.51, hbd 8, hba 12, rotatable bonds 29, fsp3 0.8235294117647058, aromatic ring count 0, heteroatom count 16, formal charge 0? Answer Yes or No.

No

93

COP(=O)(OC)OC=C(Cl)Cl

The checks if a compound causes genetic mutations (mutagenicity). For molecule COP(=O)(OC)OC=C(Cl)Cl with feature values (BalabanJ: 4.10, BCUTse-1h: 3.72, ATSC2pe: 2.67, AATSC1c: -0.04, RPCG: 0.40) and physicochemical properties (MW 220.976, logP 2.6804000000000006, TPSA 44.760000000000005, HBD 0, HBA 4, rotatable bonds 4, Fsp3 0.5, aromatic rings 0, heteroatoms 7, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

Yes

94

O=C1CCCCCCCCCCCC(=O)OCCO1

Mutagenicity (ability to cause genetic alterations) is commonly evaluated with the . For drug 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 properties MW 270.3689999999999, logP 3.377500000000002, TPSA 52.60000000000001, HBD 0, HBA 4, rotatable bonds 0, Fsp3 0.8666666666666667, aromatic rings 0, heteroatoms 4, formal charge 0, classify it as mutagenic or not. Answer Yes or No.

No

95

FC(F)(F)c1ccc(CCl)cc1

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES FC(F)(F)c1ccc(CCl)cc1 with these properties — ATSC2pe=5.03, BalabanJ=2.93, BCUTse-1l=2.44, BCUTi-1h=17.43, MinEStateIndex=-4.26 — and consider physicochemical data (MW 194.583, logP 3.4442000000000013, TPSA 0.0, HBD 0, HBA 0, rotatable bonds 1, Fsp3 0.25, aromatic rings 1, heteroatoms 4, formal charge 0). Output Yes or No.

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 checks if a compound causes genetic mutations (mutagenicity). For molecule 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 feature values (MATS2pe: 0.23, qed: 0.46, BCUTs-1l: 1.18, ATSC2pe: 1.89, BCUTi-1h: 13.62) and physicochemical properties (MW 436.6800000000002, logP 8.458200000000005, TPSA 40.46, HBD 2, HBA 2, rotatable bonds 2, Fsp3 0.5333333333333333, aromatic rings 2, heteroatoms 2, formal charge 0), predict if it would be mutagenic. Reply only Yes or No.

No

97

Nc1ccc(O)cc1

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES Nc1ccc(O)cc1 with these properties — RPCG=0.29, BCUTdv-1h=5.01, qed=0.38, BCUTse-1l=2.44, BCUT2D_MRHI=5.40 — and consider physicochemical data (MW 109.12799999999999, logP 0.9743999999999999, TPSA 46.25, HBD 2, HBA 2, rotatable bonds 0, Fsp3 0.0, aromatic rings 1, heteroatoms 2, formal charge 0). Output Yes or No.

No

98

CC(C)C(=O)Nc1snc2cc(Cl)ccc12

Background: Drugs that induce genetic alterations are considered mutagenic. This is usually detected using the . Assess SMILES CC(C)C(=O)Nc1snc2cc(Cl)ccc12 with these properties — MATS2pe=0.22, BCUT2D_MWHI=35.50, qed=0.89, MinEStateIndex=-0.04, ATSC2pe=1.12 — and consider physicochemical data (MW 254.742, logP 3.544200000000002, TPSA 41.99, HBD 1, HBA 3, rotatable bonds 2, Fsp3 0.2727272727272727, aromatic rings 2, heteroatoms 5, formal charge 0). Output Yes or No.

No

99