Question
stringlengths 713
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| Answer
stringclasses 2
values | TargetMolecule
stringlengths 3
339
| SampleMethod
stringclasses 1
value | SampleNum
int64 0
0
| SampleRep
stringclasses 1
value | image
imagewidth (px) 300
300
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|---|---|---|---|---|---|---|
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[NH+]5CCOCC5)C)C)[N+]6(CCCC6)CC=C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(=O)O[C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)[NH+]5CCOCC5)C)C)[N+]6(CCCC6)CC=C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)N)Cl
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)N)Cl
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(C)(C)c1ccc(cc1)S(=O)(=O)[N-]c2c(c(nc(n2)c3ncccn3)OCCO)Oc4ccccc4OC
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(C)(C)c1ccc(cc1)S(=O)(=O)[N-]c2c(c(nc(n2)c3ncccn3)OCCO)Oc4ccccc4OC
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1ccnc(c1)[N-]S(=O)(=O)c2ccc(cc2)N
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1ccnc(c1)[N-]S(=O)(=O)c2ccc(cc2)N
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): COc1c2c(ccc(=O)o2)cc3c1occ3
Clinical Trial Toxicity:
|
<boolean>Yes
|
COc1c2c(ccc(=O)o2)cc3c1occ3
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): Cc1c(ccnc1C[S@@](=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
Clinical Trial Toxicity:
|
<boolean>Yes
|
Cc1c(ccnc1C[S@@](=O)c2[nH]c3ccccc3n2)OCC(F)(F)F
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCCC(CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCCC(CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)C(=O)[O-])C(=O)[O-])C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(c3ccccc3)C(=O)[O-])C(=O)[O-])C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(c(c5c4)C[NH+](C)C)O)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(c(c5c4)C[NH+](C)C)O)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC#CCn1c2c(nc1N3CCC[C@H](C3)[NH3+])n(c(=O)n(c2=O)Cc4nc(c5ccccc5n4)C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC#CCn1c2c(nc1N3CCC[C@H](C3)[NH3+])n(c(=O)n(c2=O)Cc4nc(c5ccccc5n4)C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): COc1c2c(cc(c1N3C[C@@H]4CCC[NH2+][C@@H]4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
COc1c2c(cc(c1N3C[C@@H]4CCC[NH2+][C@@H]4C3)F)c(=O)c(cn2C5CC5)C(=O)[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(C)c1c(c(nc(n1)N(C)S(=O)(=O)C)c2ccc(cc2)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCC[NH+](CC)C(CC)C(=O)Nc1c(cccc1C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCC[NH+](CC)C(CC)C(=O)Nc1c(cccc1C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[NH+]4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1[NH+]4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(C)[NH2+]CC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(C)[NH2+]CC1CCc2cc(c(cc2N1)[N+](=O)[O-])CO
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])C(=O)[O-])C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](c3ccc(cc3)O)[NH3+])C(=O)[O-])C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC12CCC3C(C1CCC2C(=O)COC(=O)C(C)(C)C)CCC4=CC(=O)CCC34C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1ccc2c(c1)C=Cc3ccccc3N2C(=O)N
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1ccc(cc1)OC(=O)c2ccc(cc2O)N
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1ccc(cc1)OC(=O)c2ccc(cc2O)N
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[n-]nnn3)[C@@H](C(C)C)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCCC(=O)N(Cc1ccc(cc1)c2ccccc2c3[n-]nnn3)[C@@H](C(C)C)C(=O)[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1cc(c(c(c1)Cl)Cl)N2CC[NH+](CC2)CCCCOc3ccc4c(c3)NC(=O)CC4
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl
Clinical Trial Toxicity:
|
No</boolean>
|
C1=CN(C(=O)N=C1N)[C@H]2C([C@@H]([C@H](O2)CO)O)(F)F.Cl
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCOC(=O)Nc1ccc2c(c1)N(c3ccccc3S2)C(=O)CC[NH+]4CCOCC4
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCOC(=O)Nc1ccc2c(c1)N(c3ccccc3S2)C(=O)CC[NH+]4CCOCC4
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCC(=O)NCC[C@@H]1CCc2c1c3c(cc2)OCC3
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCC(=O)NCC[C@@H]1CCc2c1c3c(cc2)OCC3
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(Cc1ccc(cc1)OC)[NH2+]CC(c2ccc(c(c2)NC=O)O)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(Cc1ccc(cc1)OC)[NH2+]CC(c2ccc(c(c2)NC=O)O)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(C)[NH2+]C[C@@H](COc1ccc(cc1)CCOCC2CC2)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(C)[NH2+]C[C@@H](COc1ccc(cc1)CCOCC2CC2)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC/C(=C(/CC)\c1ccc(cc1)O)/c2ccc(cc2)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c3c1cccc3)C4c5ccccc5-c6c4cccc6
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c3c1cccc3)C4c5ccccc5-c6c4cccc6
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): COCCO
Clinical Trial Toxicity:
|
<boolean>Yes
|
COCCO
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(c(c5c4)C[NH+](C)C)O)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC[C@@]1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(c(c5c4)C[NH+](C)C)O)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C1CC2(C1)C(=O)O[Pt]OC2=O
Clinical Trial Toxicity:
|
<boolean>Yes
|
C1CC2(C1)C(=O)O[Pt]OC2=O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C1CNCC[NH2+]1
Clinical Trial Toxicity:
|
<boolean>Yes
|
C1CNCC[NH2+]1
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
Clinical Trial Toxicity:
|
<boolean>Yes
|
CS(=O)(=O)c1ccc(cc1)C2=C(C(=O)OC2)c3ccccc3
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CC[NH+](CC4)CCO
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1ccc2c(c1)N(c3cc(ccc3S2)Cl)CCCN4CC[NH+](CC4)CCO
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1cc(ccc1C(=O)NCCC(=O)[O-])N/N=C\2/C=CC(=O)C(=C2)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1cc(ccc1C(=O)NCCC(=O)[O-])N/N=C\2/C=CC(=O)C(=C2)C(=O)[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): Cc1c(c(c(c(c1C(=O)[O-])I)NC(=O)C)I)C(=O)NC
Clinical Trial Toxicity:
|
<boolean>Yes
|
Cc1c(c(c(c(c1C(=O)[O-])I)NC(=O)C)I)C(=O)NC
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[NH+]1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S(=O)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[NH+]1CCCCC1CCN2c3ccccc3Sc4c2cc(cc4)S(=O)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]
Clinical Trial Toxicity:
|
<boolean>Yes
|
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)C)C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H](C(=O)C4)C)C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C1=CC(=C(C=C1Cl)Cl)C(=O)NS(=O)(=O)C2=CC=C(S2)Br
Clinical Trial Toxicity:
|
No</boolean>
|
C1=CC(=C(C=C1Cl)Cl)C(=O)NS(=O)(=O)C2=CC=C(S2)Br
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCCc1[nH+]cc(n1Cc2ccc(cc2)C(=O)[O-])/C=C(\Cc3cccs3)/C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCCc1[nH+]cc(n1Cc2ccc(cc2)C(=O)[O-])/C=C(\Cc3cccs3)/C(=O)[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)[NH+](C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)OC(=O)C)OC)C)C)C)OC(=O)C)C)C)OC(=O)C)[NH+](C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCC[NH+](CCCC)CCCC
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCCc1c(c2cc(ccc2o1)NS(=O)(=O)C)C(=O)c3ccc(cc3)OCCC[NH+](CCCC)CCCC
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): Cc1ccc(cc1)S(=O)(=O)[N-]C(=O)N[NH+]2CCCCCC2
Clinical Trial Toxicity:
|
<boolean>Yes
|
Cc1ccc(cc1)S(=O)(=O)[N-]C(=O)N[NH+]2CCCCCC2
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): Cc1nnc(o1)C(=O)NC(C)(C)c2nc(c(c(=O)n2C)[O-])C(=O)NCc3ccc(cc3)F
Clinical Trial Toxicity:
|
<boolean>Yes
|
Cc1nnc(o1)C(=O)NC(C)(C)c2nc(c(c(=O)n2C)[O-])C(=O)NCc3ccc(cc3)F
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCOCCn1c2ccccc2nc1N3CCC[NH+](CC3)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCOCCn1c2ccccc2nc1N3CCC[NH+](CC3)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NCN2
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=O)CC3)(C)C)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCCCCC(C)(C)c1cc(c2c(c1)OC([C@H]3[C@H]2CC(=O)CC3)(C)C)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=C)C4=CC(=O)C=C[C@]34C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCOC(=O)c1cncn1C(C)c2ccccc2
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCOC(=O)c1cncn1C(C)c2ccccc2
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCC[NH2+]C(C)C(=O)Nc1ccccc1C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCC[NH2+]C(C)C(=O)Nc1ccccc1C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
Clinical Trial Toxicity:
|
<boolean>Yes
|
COc1ccc2c(c1)[nH]c3c2CC[NH+]4[C@@H]3C[C@H]5[C@@H](C4)C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)c6cc(c(c(c6)OC)OC)OC
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1cc(oc1/C=N/N2CC(=O)NC2=O)[N+](=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1cc(oc1/C=N/N2CC(=O)NC2=O)[N+](=O)[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[n+]1cccc(c1)OC(=O)N(C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[n+]1cccc(c1)OC(=O)N(C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCC[NH2+]C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(=O)N)NC(=O)[C@H](Cc2ccc(cc2)O)N(C)C(=O)[C@H](CO)NC(=O)[C@@H](Cc3cccnc3)NC(=O)[C@@H](Cc4ccc(cc4)Cl)NC(=O)[C@@H](Cc5ccc6ccccc6c5)NC(=O)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCc1c2cc(ccc2nc-3c1Cn4c3cc5c(c4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)[NH+]7CCCCC7
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCc1c2cc(ccc2nc-3c1Cn4c3cc5c(c4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)[NH+]7CCCCC7
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C(C[NH3+])C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
C(C[NH3+])C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)[O-])SCCS3
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)[O-])SCCS3
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@H]1CCC=C([C@]12CC[C@H](C2)C(=C)C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1ccc(c(c1)C2=NC(C(=O)Nc3c2cc(cc3)Cl)O)Cl
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
Clinical Trial Toxicity:
|
<boolean>Yes
|
Cc1ccc(cc1Nc2nccc(n2)c3cccnc3)C(=O)Nc4cc(cc(c4)n5cc(nc5)C)C(F)(F)F
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(C)[C@@H](C(=O)OCC(CO)OCn1cnc2c1[nH]c(nc2=O)N)[NH3+]
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(C)[C@@H](C(=O)OCC(CO)OCn1cnc2c1[nH]c(nc2=O)N)[NH3+]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)[O-])\C)/C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC1(C(=O)N(C(=O)N1)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC1(C(=O)N(C(=O)N1)c2ccc(c(c2)C(F)(F)F)[N+](=O)[O-])C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
Clinical Trial Toxicity:
|
No</boolean>
|
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@@H]([NH2+]CC(C[NH2+][C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@@H]([NH2+]CC(C[NH2+][C@@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CCCCC3)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CCCCC3)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSc5nnnn5C)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccc(cc2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSc5nnnn5C)C(=O)[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)CNS(=O)(=O)N)C(=O)[O-])[C@@H](C)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)CNS(=O)(=O)N)C(=O)[O-])[C@@H](C)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): COC(=O)c1ccccc1O
Clinical Trial Toxicity:
|
<boolean>Yes
|
COC(=O)c1ccccc1O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): Cc1ccc(c2c1oc-3c(c(=O)c(c(c3n2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
Cc1ccc(c2c1oc-3c(c(=O)c(c(c3n2)C(=O)NC4C(OC(=O)C(N(C(=O)CN(C(=O)C5CCCN5C(=O)C(NC4=O)C(C)C)C)C)C(C)C)C)N)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCOc1ccc(cc1N)C(=O)OCC[NH+](CC)CC
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCCOc1ccc(cc1)C(=O)CC[NH+]2CCCCC2
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCCOc1ccc(cc1)C(=O)CC[NH+]2CCCCC2
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@](Cc1ccc(cc1)O)(C(=O)[O-])[NH3+]
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@](Cc1ccc(cc1)O)(C(=O)[O-])[NH3+]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@]12CC[C@@H]3c4ccc(cc4C[C@H]([C@H]3[C@@H]1CC[C@@H]2O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)[O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)[NH3+])O
Clinical Trial Toxicity:
|
<boolean>Yes
|
C[C@@H]1C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@@H]3[C@H](O3)/C=C/C(=O)O1)O)O)O)C(=O)[O-])OC4[C@H]([C@H]([C@@H]([C@H](O4)C)O)[NH3+])O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC(C)CC(C1(CCC1)c2ccc(cc2)Cl)[NH+](C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CC(C)CC(C1(CCC1)c2ccc(cc2)Cl)[NH+](C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C
Clinical Trial Toxicity:
|
No</boolean>
|
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)N4CCN(CC4)CCO)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1(c(nc(c(n1)Cl)N)N)C(=O)NC(=[NH2+])N
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1ccc2c(c1)CC(N(C2)C(=O)[C@H](CO)NC(=O)[C@H](Cc3cccs3)NC(=O)CNC(=O)C4C[C@H](CN4C(=O)C5CCCN5C(=O)C(CCC[NH+]=C(N)N)NC(=O)[C@@H](CCC[NH+]=C(N)N)[NH3+])O)C(=O)N6[C@H]7CCCC[C@H]7CC6C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1ccc2c(c1)CC(N(C2)C(=O)[C@H](CO)NC(=O)[C@H](Cc3cccs3)NC(=O)CNC(=O)C4C[C@H](CN4C(=O)C5CCCN5C(=O)C(CCC[NH+]=C(N)N)NC(=O)[C@@H](CCC[NH+]=C(N)N)[NH3+])O)C(=O)N6[C@H]7CCCC[C@H]7CC6C(=O)N[C@@H](CCC[NH+]=C(N)N)C(=O)[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
Clinical Trial Toxicity:
|
No</boolean>
|
C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): CCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C
Clinical Trial Toxicity:
|
<boolean>Yes
|
CCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): Cc1cc(no1)C(=O)NNCc2ccccc2
Clinical Trial Toxicity:
|
<boolean>Yes
|
Cc1cc(no1)C(=O)NNCc2ccccc2
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): C(=O)([O-])P(=O)([O-])[O-]
Clinical Trial Toxicity:
|
<boolean>Yes
|
C(=O)([O-])P(=O)([O-])[O-]
|
random
| 0
|
smiles
| |
You are an expert chemist, your task is to predict the property of molecule using your experienced chemical property prediction knowledge.
Task Description:
Given the Smiles string and molecular properties above, predict whether this molecule would be toxic in clinical trials (Yes) or not toxic (No). Consider all molecular properties provided, especially the potential toxicity indicators, electronic configurations, and overall molecular structure.
You are also provided with an image for the target molecule which you need to take in account for analysis like a chemist does and provide the final conclusion considering the image as well.
Examples:
Target Molecule (Smiles): c1cc(ccc1C(=O)NCC(=O)[O-])N
Clinical Trial Toxicity:
|
<boolean>Yes
|
c1cc(ccc1C(=O)NCC(=O)[O-])N
|
random
| 0
|
smiles
|
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