molvision/BLIP2-Clintox-Finetuned
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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.
Target Molecule (Smiles): C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH2+][C@@H](CCc2ccccc2)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])[NH2+][C@@H](CCc2ccccc2)C(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1cc(c(c(c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C)Br)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1cc(c(c(c1NC(=O)C[NH+](CC(=O)[O-])CC(=O)[O-])C)Br)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCC/[NH+]=C/N)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)[O-])SCC/[NH+]=C/N)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@H]2CCc3ccccc3N(C2=O)CC(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@H]2CCc3ccccc3N(C2=O)CC(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1cc(oc1/C=N/N2CC(=O)NC2=O)[N+](=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1cc(oc1/C=N/N2CC(=O)NC2=O)[N+](=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCn1cc(c(=O)c2c1cc(c(c2)F)N3CC[NH2+]CC3)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCn1cc(c(=O)c2c1cc(c(c2)F)N3CC[NH2+]CC3)C(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@@H]([C@@H](c1cccc(c1)O)O)[NH3+]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@@H]([C@@H](c1cccc(c1)O)O)[NH3+]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C=CN1CCCC1=O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C=CN1CCCC1=O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C(CC(=O)[O-])CO
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C(CC(=O)[O-])CO
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCc2ccccc2)O)O)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCc2ccccc2)O)O)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCCC[C@H](CC[C@H]1[C@@H]2Cc3cccc(c3C[C@@H]2C[C@@H]1O)OCC(=O)[O-])O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCCC[C@H](CC[C@H]1[C@@H]2Cc3cccc(c3C[C@@H]2C[C@@H]1O)OCC(=O)[O-])O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1cc(oc1/C=N/NC(=O)N)[N+](=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1cc(oc1/C=N/NC(=O)N)[N+](=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C(C(CS)S)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C(C(CS)S)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CO/N=C/1\CN(CC1C[NH3+])c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)[O-])F
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CO/N=C/1\CN(CC1C[NH3+])c2c(cc3c(=O)c(cn(c3n2)C4CC4)C(=O)[O-])F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[N+]1(C2CCC1CC(C2)OC(=O)C(c3ccccc3)O)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[N+]1(C2CCC1CC(C2)OC(=O)C(c3ccccc3)O)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2CCC[C@H]2C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCOC(=O)[C@H](CCc1ccccc1)[NH2+][C@@H](C)C(=O)N2CCC[C@H]2C(=O)[O-]
|
scaffold
| 2
|
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.
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</boolean>
|
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
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1ccc2c(c1)[nH]c(=O)n2C3CC[NH+](CC3)CCCC(c4ccc(cc4)F)c5ccc(cc5)F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1ccccc1O[C@H](CC[NH2+]C)c2ccccc2
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1ccccc1O[C@H](CC[NH2+]C)c2ccccc2
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[NH+](C)CC/C=C\1/c2ccccc2COc3c1cc(cc3)CC(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[NH+](C)CC/C=C\1/c2ccccc2COc3c1cc(cc3)CC(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1c(c(c(c2c1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1c(c(c(c2c1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C1[C@@H]([C@H]([C@@H]([C@H]([NH+]1CCO)CO)O)O)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C1[C@@H]([C@H]([C@@H]([C@H]([NH+]1CCO)CO)O)O)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCOC(=O)C1(CC[NH+](CC1)C)c2ccccc2
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCOC(=O)C1(CC[NH+](CC1)C)c2ccccc2
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
CC1(CC(C1)C2=NC(=C3N2C=CN=C3N)C4=CC5=C(C=C4)C=CC(=N5)C6=CC=CC=C6)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCOc1ccccc1OCC[NH2+][C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCOc1ccccc1OCC[NH2+][C@H](C)Cc2ccc(c(c2)S(=O)(=O)N)OC
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cl[Cr](Cl)Cl
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cl[Cr](Cl)Cl
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1c(c(=O)n2c(n1)CCCC2)CC[NH+]3CCC(CC3)c4c5ccc(cc5on4)F
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1c(c(=O)n2c(n1)CCCC2)CC[NH+]3CCC(CC3)c4c5ccc(cc5on4)F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1cc(ccc1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)[C-](Cl)Cl)O)[N+](=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1cc(ccc1[C@H]([C@@H](COC(=O)CCC(=O)[O-])NC(=O)[C-](Cl)Cl)O)[N+](=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCCC(=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)CO
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCCC(=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)CO
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1cc(c(cc1Oc2c(cc(cc2I)C[C@@H](C(=O)[O-])[NH3+])I)I)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)c3c(cc4c(=O)c(cn(c4n3)c5ccc(cc5F)F)C(=O)[O-])F)[NH3+]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)c3c(cc4c(=O)c(cn(c4n3)c5ccc(cc5F)F)C(=O)[O-])F)[NH3+]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[NH+]1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[NH+]1CCC(=C2c3ccccc3C=Cc4c2cccc4)CC1
|
scaffold
| 2
|
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.
Target Molecule (Smiles): B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCCCCOC(=O)CCC(=O)C[NH3+]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCCCCOC(=O)CCC(=O)C[NH3+]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1c(c(c(c(c1C(=O)[O-])I)NC(=O)C)I)C(=O)NC
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1c(c(c(c(c1C(=O)[O-])I)NC(=O)C)I)C(=O)NC
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C(C[NH3+])C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C(C[NH3+])C(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1ccc(cc1)C2(CC[NH+](CC2)CCC(C#N)(c3ccccc3)c4ccccc4)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1ccc(cc1)C2(CC[NH+](CC2)CCC(C#N)(c3ccccc3)c4ccccc4)C(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1c(c([nH]c(=O)n1)N)F
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1c(c([nH]c(=O)n1)N)F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1nnc2n1-c3ccc(cc3C(=NC2)c4ccccc4)Cl
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCOCCn1c2ccccc2nc1N3CCC[NH+](CC3)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCOCCn1c2ccccc2nc1N3CCC[NH+](CC3)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)OC
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[NH+]1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5)OC
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCC1Nc2cc(c(cc2C(=O)N1)S(=O)(=O)N)Cl
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])SC1)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])SC1)C(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C1CN1P(=S)(N2CC2)N3CC3
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C1CN1P(=S)(N2CC2)N3CC3
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=O)[C-]2C(=O)CCCC2=O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1cc(c(cc1C(F)(F)F)[N+](=O)[O-])C(=O)[C-]2C(=O)CCCC2=O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCC(=O)O[C@@](Cc1ccccc1)(c2ccccc2)[C@@H](C)C[NH+](C)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCC(=O)O[C@@](Cc1ccccc1)(c2ccccc2)[C@@H](C)C[NH+](C)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CS(=O)(=O)CCNCc1ccc(o1)c2ccc3c(c2)c(ncn3)Nc4ccc(c(c4)Cl)OCc5cccc(c5)F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCC1(CC(=O)NC1=O)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCC1(CC(=O)NC1=O)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(c4ccc(cc4)O)C(=O)[O-])OC)OC2)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cn1c(nnn1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C(c4ccc(cc4)O)C(=O)[O-])OC)OC2)C(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[NH2+][C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)N)C1
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[NH2+][C@@H]1CCc2c(c3cc(ccc3[nH]2)C(=O)N)C1
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[NH+]1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)O)(C)C)OC
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[NH+]1CCc2cc(c3cc2[C@@H]1Cc4ccc(cc4)Oc5c6c(cc(c5O)OC)CC[N+]([C@@H]6Cc7ccc(c(c7)O3)O)(C)C)OC
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C(OC(C(F)(F)F)C(F)(F)F)F
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C(OC(C(F)(F)F)C(F)(F)F)F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(CS(=O)(=O)c1ccc(cc1)F)(C(=O)Nc2ccc(c(c2)C(F)(F)F)C#N)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1ccccc1N2C(Nc3cc(c(cc3C2=O)S(=O)(=O)N)Cl)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1ccccc1N2C(Nc3cc(c(cc3C2=O)S(=O)(=O)N)Cl)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1cc(c(c(c1)F)Cn2cc(nn2)C(=O)N)F
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1cc(c(c(c1)F)Cn2cc(nn2)C(=O)N)F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[N+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC6CC6
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[N+]1(CC[C@]23c4c5ccc(c4O[C@H]2C(=O)CC[C@]3([C@H]1C5)O)O)CC6CC6
|
scaffold
| 2
|
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.
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</boolean>
|
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
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[N+](C)(C)CCOC(=O)N
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[N+](C)(C)CCOC(=O)N
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C(C(F)(F)F)(OC(F)F)F
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C(C(F)(F)F)(OC(F)F)F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=N3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[NH+]1CCC(C1)CN2c3ccccc3Sc4c2cccc4
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[NH+]1CCC(C1)CN2c3ccccc3Sc4c2cccc4
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[NH+](C)CCC(c1ccccc1)c2ccccn2
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[NH+](C)CCC(c1ccccc1)c2ccccn2
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1c2c(c(c(c1OC)C/C=C(\C)/CCC(=O)[O-])[O-])C(=O)OC2
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1c2c(c(c(c1OC)C/C=C(\C)/CCC(=O)[O-])[O-])C(=O)OC2
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1c(nc(s1)N)/C(=C/CC(=O)[O-])/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1c(nc(s1)N)/C(=C/CC(=O)[O-])/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=CCS3)C(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(CN1c2ccccc2Sc3c1cccc3)[NH+](C)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(CN1c2ccccc2Sc3c1cccc3)[NH+](C)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
C1=NC2=C(N1[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N=C(N=C2N)F
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1cc2=C(Nc3ccccc3N=c2s1)N4CC[NH+](CC4)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1cc2=C(Nc3ccccc3N=c2s1)N4CC[NH+](CC4)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
CCC1=C2C=C(C=CC2=NC3=C1CN4C3=CC5=C(C4=O)COC(=O)[C@@]5(CC)O)OC(=O)N6CCC(CC6)N7CCCCC7
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CN(C)c1ccc(cc1)C(=C2C=CC(=[N+](C)C)C=C2)c3ccc(cc3)N(C)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCOc1cc(ccc1C(=O)OCC[NH+](CC)CC)N
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCOc1cc(ccc1C(=O)OCC[NH+](CC)CC)N
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C.C([C@@H](C(=O)O)O)C(=O)O
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C.C([C@@H](C(=O)O)O)C(=O)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)Nc4cccc(c4)C(=O)[O-])C(=O)[O-])[C@@H](C)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H]([NH2+]C3)C(=O)Nc4cccc(c4)C(=O)[O-])C(=O)[O-])[C@@H](C)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CCCC3)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1ccc(cc1)C(CC[NH+]2CCCCC2)(C3CCCC3)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): COC(CNC(=O)N)C[Hg]Cl
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
COC(CNC(=O)N)C[Hg]Cl
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-].[Ca+2]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCCC[C@H](CC[C@H]1[C@@H]2Cc3cccc(c3C[C@@H]2C[C@@H]1O)OCC(=O)[O-])O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCCC[C@H](CC[C@H]1[C@@H]2Cc3cccc(c3C[C@@H]2C[C@@H]1O)OCC(=O)[O-])O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1c(c(no1)c2ccccc2Cl)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(C)Cn1cnc2c1c3ccccc3nc2N
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(C)Cn1cnc2c1c3ccccc3nc2N
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCc1nc(c2n1[nH]c(nc2=O)c3cc(ccc3OCC)S(=O)(=O)N4CC[NH+](CC4)CC)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCc1nc(c2n1[nH]c(nc2=O)c3cc(ccc3OCC)S(=O)(=O)N4CC[NH+](CC4)CC)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(C)CC(C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(CO)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(Cc7c[nH]cn7)NC(=O)C8CCC(=O)N8
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(C)CC(C(=O)NC(CCCNC(=[NH2+])N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(Cc2ccc3ccccc3c2)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(CO)NC(=O)C(Cc5c[nH]c6c5cccc6)NC(=O)C(Cc7c[nH]cn7)NC(=O)C8CCC(=O)N8
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): Cc1ccnc(n1)[N-]S(=O)(=O)c2ccc(cc2)N
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
Cc1ccnc(n1)[N-]S(=O)(=O)c2ccc(cc2)N
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(C)[NH2+]CC(COc1ccc(cc1)CC(=O)N)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(C)[NH2+]CC(COc1ccc(cc1)CC(=O)N)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCC[NH+]1CCCC[C@H]1C(=O)Nc2c(cccc2C)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C1CC2(C1)C(=O)O[Pt]OC2=O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C1CC2(C1)C(=O)O[Pt]OC2=O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O)O
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-])O)O
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CS(=O)(=O)O.C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C3N=CN=C4N
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
CS(=O)(=O)O.C1CO[P@@](=O)(O[C@@H]1C2=CC(=CC=C2)Cl)COCCN3C=NC4=C3N=CN=C4N
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])SC1)C(=O)[O-]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](c3ccccc3)[NH3+])SC1)C(=O)[O-]
|
scaffold
| 2
|
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.
Target Molecule (Smiles): CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO
Clinical Trial Toxicity:
|
<boolean>No</boolean>
|
CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO
|
scaffold
| 2
|
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.
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</boolean>
|
CC#CCn1c2c(nc1N3CCC[C@H](C3)[NH3+])n(c(=O)n(c2=O)Cc4nc(c5ccccc5n4)C)C
|
scaffold
| 2
|
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.
Target Molecule (Smiles): c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
c1nc(nc(=O)n1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N
|
scaffold
| 2
|
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.
Target Molecule (Smiles): C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+]
Clinical Trial Toxicity:
|
<boolean>Yes</boolean>
|
C[C@@H]([C@@H](c1ccc(c(c1)O)O)O)[NH3+]
|
scaffold
| 2
|
smiles
|
End of preview. Expand
in Data Studio
Clintox-V-SMILES Train Dataset
Dataset Description
This dataset contains molecular data with visual representations for Clintox related compounds.
Features
- Question: Question related to the molecule
- Answer: Corresponding answer
- TargetMolecule: SMILES representation of the target molecule
- SampleMethod: Method used for sampling
- SampleNum: Sample number
- SampleRep: Sample repetition
- image: Generated molecular structure image from SMILES
Dataset Statistics
- Total samples: 1190
- Image format: PIL Image (RGB)
- Image size: 300x300 pixels
Usage
from datasets import load_dataset
dataset = load_dataset("molvision/Clintox-V-SMILES-0")
Data Fields
Question(string): Question textAnswer(string): Answer textTargetMolecule(string): SMILES representationSampleMethod(string): Sampling methodSampleNum(int): Sample numberSampleRep(string): Sample repetitionimage(PIL.Image): Molecular structure visualization
Citation
Please cite this dataset if you use it in your research.
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Size of downloaded dataset files:
11.5 MB
Size of the auto-converted Parquet files:
11.5 MB
Number of rows:
1,190
Models trained or fine-tuned on molvision/Clintox-V-SMILES-0