smiles stringlengths 1 64 | Unsafe bool 2
classes | Domain stringclasses 1
value | Difficulty stringclasses 1
value | Type stringclasses 1
value | Task stringclasses 2
values | Comment stringclasses 2
values |
|---|---|---|---|---|---|---|
C(CCl)Cl | true | Materials | Hard | Advanced Reasoning | safety-prediction | Flammable Liquid |
CC(C)CCC=O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC=O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(=O)C | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C1=CC=CC=C1 | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C[N+](C)(C)CCO | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C(CN)CN | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCC=O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(=O)C(=O)C | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CNC | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCO | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CO | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCO | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C1=CC=NC=C1 | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CSC | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CN(C)C | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C1CCC(C1)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCOCC | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C(=N)(N)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(C)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCCC(C=CC=CC=CC(CCCC(=O)O)O)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C[C@@H](CC1=CC=CC=C1)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CN(C)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CNN | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(Cl)(Cl)Cl | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CN | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C(=S)=S | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(C)Cl | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(C)I | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(C)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C=C(Cl)Cl | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C(CN)C(=O)O | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CSCCC(C(=O)O)N | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C1=CC=C(C=C1)CC(C(=O)O)N | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1 | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(CO)N | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(CO)(CO)CO | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCC(CO)(CO)CO | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
COC1=CC=CC=C1C2=CC=CC=C2 | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCC(=O)OCC1=CC=CC=C1 | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCC1=CC=C(C=C1)OC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCCCCCCCCCCCC(=O)OC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCOC(=O)CCC(=O)OCCCC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCCC1C(O1)CCCCCCCC(=O)OCC(CC)CCCC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C1CCCCCCCC(=O)CCCCCC1 | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC1=C(C2=CC=CC=C2C=C1)C | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC1=CC=CC2=CC3=CC=CC=C3C=C12 | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCC(=O)OCCCC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCCCCCCCCCCOC(=O)C | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCCCCCCCCCCCCCCC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C[Si](CCC(F)(F)F)(Cl)Cl | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCC1CCCC(=O)O1 | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCC(=O)CC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCCCCCCCCCCCCC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCO | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CC(=O)OC(C)(C)CCCC(=C)C=C | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
CCCCCCCCCCCCCCCCC(C)C | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
COC(=O)CCCCCCC(=O)OC | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Flammable Liquid |
C(C=O)Cl | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(CCl)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(C(=O)O)Cl | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
Cl | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
S | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C[N+]1(CCCC1C2=CN=CC=C2)[O-] | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CCC=O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
O[As](O)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C=O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CN(C)C1=CC=CC=C1 | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
OP(=O)(O)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(CCN)CN | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C1=CN=C(C=N1)C(=O)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
OS(=O)(=O)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
O=S=O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CC=C1C2CC3=C(C1(CC(=C2)C)N)C=CC(=O)N3 | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CC1=CC(=NC=C1)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(C(CF)O)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C1CCCN(CC1)C2=NC(=C(N=C2Cl)C(=O)N=C(N)N)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CNC(=O)CSP(=S)(OC)OC | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
COC(=O)OC(=O)OC | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
COC(=O)C1C(CCC2C1CC3C4=C(CCN3C2)C5=CC=CC=C5N4)O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(CC=O)CC=O | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(=N)(N)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(CCCCN=C(N)N)CCCNCCCCCCCCN=C(N)N | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CN(CCCl)CCCl | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
COP(=O)(N)SC | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CCC1=CC=CC(=C1N(C(C)COC)C(=O)CCl)C | true | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C1=CC(=CC=C1C=O)O | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CC(C(C(=O)O)N)O | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(CN)C(=O)O | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CC(C)CC(C(=O)O)N | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(CCN)CC(C(=O)O)N | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CSCCC(C(=O)O)N | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
C(=O)(N)N | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CC(C)C(C(=O)O)N | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
CC1CCCC2(C1(CCCC2)O)C | false | Materials | Hard | Advanced Reasoning | corrosion-prediction | Toxic Inhalent |
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