instruction stringlengths 41 142 | input stringlengths 0 478 | output stringlengths 4 382 |
|---|---|---|
Provide the SMILES representation for the building block token <BB_1400>. | Cc1nc2cc(Br)c(F)cc2[nH]1 | |
What is the building block token for the following molecule? | Cc1nc2cc(Br)c(F)cc2[nH]1 | <BB_1400> |
What is the molecular formula for <BB_1400>? | The molecular formula for <BB_1400> (Cc1nc2cc(Br)c(F)cc2[nH]1) is C8H6BrFN2. | |
Describe the ring structures in building block <BB_1400>. | The molecule contains 2 ring(s): an aromatic ring of size 5, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_1400>. | The molecule contains the following groups: Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_1400>. | **Token:** <BB_1400>
**SMILES:** Cc1nc2cc(Br)c(F)cc2[nH]1
**Molecular Formula:** C8H6BrFN2
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 5, an aromatic ring of size 6.
**Functional Groups:** Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_1401>. | NC1CC2c3ccccc3C1c1ccccc12 | |
What is the building block token for the following molecule? | NC1CC2c3ccccc3C1c1ccccc12 | <BB_1401> |
What is the molecular formula for <BB_1401>? | The molecular formula for <BB_1401> (NC1CC2c3ccccc3C1c1ccccc12) is C16H15N. | |
Describe the ring structures in building block <BB_1401>. | The molecule contains 5 ring(s): an aliphatic ring of size 6, an aliphatic ring of size 6, an aromatic ring of size 6, an aromatic ring of size 6, an aliphatic ring of size 6. | |
List the primary functional groups present in <BB_1401>. | The molecule contains the following groups: Amine. | |
Provide a comprehensive chemical profile for the building block <BB_1401>. | **Token:** <BB_1401>
**SMILES:** NC1CC2c3ccccc3C1c1ccccc12
**Molecular Formula:** C16H15N
**Ring System:** The molecule contains 5 ring(s): an aliphatic ring of size 6, an aliphatic ring of size 6, an aromatic ring of size 6, an aromatic ring of size 6, an aliphatic ring of size 6.
**Functional Groups:** Amine | |
Provide the SMILES representation for the building block token <BB_1402>. | CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)CC[C@H]1CN | |
What is the building block token for the following molecule? | CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)CC[C@H]1CN | <BB_1402> |
What is the molecular formula for <BB_1402>? | The molecular formula for <BB_1402> (CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)CC[C@H]1CN) is C13H26N2O3. | |
Describe the ring structures in building block <BB_1402>. | The molecule contains 1 ring(s): an aliphatic ring of size 6. | |
List the primary functional groups present in <BB_1402>. | The molecule contains the following groups: Amine, Amide, Alcohol, Ether. | |
Provide a comprehensive chemical profile for the building block <BB_1402>. | **Token:** <BB_1402>
**SMILES:** CC(C)(C)OC(=O)N[C@H]1C[C@@H](CO)CC[C@H]1CN
**Molecular Formula:** C13H26N2O3
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 6.
**Functional Groups:** Amine, Amide, Alcohol, Ether | |
Provide the SMILES representation for the building block token <BB_1403>. | CCC(=O)NC1CN(C(=O)OC(C)(C)C)C1 | |
What is the building block token for the following molecule? | CCC(=O)NC1CN(C(=O)OC(C)(C)C)C1 | <BB_1403> |
What is the molecular formula for <BB_1403>? | The molecular formula for <BB_1403> (CCC(=O)NC1CN(C(=O)OC(C)(C)C)C1) is C11H20N2O3. | |
Describe the ring structures in building block <BB_1403>. | The molecule contains 1 ring(s): an aliphatic ring of size 4. | |
List the primary functional groups present in <BB_1403>. | The molecule contains the following groups: Amide, Ether. | |
Provide a comprehensive chemical profile for the building block <BB_1403>. | **Token:** <BB_1403>
**SMILES:** CCC(=O)NC1CN(C(=O)OC(C)(C)C)C1
**Molecular Formula:** C11H20N2O3
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 4.
**Functional Groups:** Amide, Ether | |
Provide the SMILES representation for the building block token <BB_1404>. | CN(C)c1noc(C2CCCCN2)n1 | |
What is the building block token for the following molecule? | CN(C)c1noc(C2CCCCN2)n1 | <BB_1404> |
What is the molecular formula for <BB_1404>? | The molecular formula for <BB_1404> (CN(C)c1noc(C2CCCCN2)n1) is C9H16N4O. | |
Describe the ring structures in building block <BB_1404>. | The molecule contains 2 ring(s): an aromatic ring of size 5, an aliphatic ring of size 6. | |
List the primary functional groups present in <BB_1404>. | The molecule contains the following groups: Secondary Amine, Tertiary Amine. | |
Provide a comprehensive chemical profile for the building block <BB_1404>. | **Token:** <BB_1404>
**SMILES:** CN(C)c1noc(C2CCCCN2)n1
**Molecular Formula:** C9H16N4O
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 5, an aliphatic ring of size 6.
**Functional Groups:** Secondary Amine, Tertiary Amine | |
Provide the SMILES representation for the building block token <BB_1405>. | CC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-].Cl | |
What is the building block token for the following molecule? | CC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-].Cl | <BB_1405> |
What is the molecular formula for <BB_1405>? | The molecular formula for <BB_1405> (CC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-].Cl) is C10H14BrClN2O2. | |
Describe the ring structures in building block <BB_1405>. | The molecule contains 1 ring(s): an aromatic ring of size 6. | |
List the primary functional groups present in <BB_1405>. | The molecule contains the following groups: Amine, Tertiary Amine, Halogen (F,Cl,Br,I), Nitro. | |
Provide a comprehensive chemical profile for the building block <BB_1405>. | **Token:** <BB_1405>
**SMILES:** CC(C)(C)c1cc(Br)c(N)cc1[N+](=O)[O-].Cl
**Molecular Formula:** C10H14BrClN2O2
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 6.
**Functional Groups:** Amine, Tertiary Amine, Halogen (F,Cl,Br,I), Nitro | |
Provide the SMILES representation for the building block token <BB_1406>. | CC1(C)OCC(CCI)O1 | |
What is the building block token for the following molecule? | CC1(C)OCC(CCI)O1 | <BB_1406> |
What is the molecular formula for <BB_1406>? | The molecular formula for <BB_1406> (CC1(C)OCC(CCI)O1) is C7H13IO2. | |
Describe the ring structures in building block <BB_1406>. | The molecule contains 1 ring(s): an aliphatic ring of size 5. | |
List the primary functional groups present in <BB_1406>. | The molecule contains the following groups: Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_1406>. | **Token:** <BB_1406>
**SMILES:** CC1(C)OCC(CCI)O1
**Molecular Formula:** C7H13IO2
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 5.
**Functional Groups:** Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_1407>. | Nc1ccc2[nH]c(CC3CCCCC3)nc2c1 | |
What is the building block token for the following molecule? | Nc1ccc2[nH]c(CC3CCCCC3)nc2c1 | <BB_1407> |
What is the molecular formula for <BB_1407>? | The molecular formula for <BB_1407> (Nc1ccc2[nH]c(CC3CCCCC3)nc2c1) is C14H19N3. | |
Describe the ring structures in building block <BB_1407>. | The molecule contains 3 ring(s): an aromatic ring of size 6, an aromatic ring of size 5, an aliphatic ring of size 6. | |
List the primary functional groups present in <BB_1407>. | The molecule contains the following groups: Amine. | |
Provide a comprehensive chemical profile for the building block <BB_1407>. | **Token:** <BB_1407>
**SMILES:** Nc1ccc2[nH]c(CC3CCCCC3)nc2c1
**Molecular Formula:** C14H19N3
**Ring System:** The molecule contains 3 ring(s): an aromatic ring of size 6, an aromatic ring of size 5, an aliphatic ring of size 6.
**Functional Groups:** Amine | |
Provide the SMILES representation for the building block token <BB_1408>. | O=C1NCCCN1Cc1ccccc1 | |
What is the building block token for the following molecule? | O=C1NCCCN1Cc1ccccc1 | <BB_1408> |
What is the molecular formula for <BB_1408>? | The molecular formula for <BB_1408> (O=C1NCCCN1Cc1ccccc1) is C11H14N2O. | |
Describe the ring structures in building block <BB_1408>. | The molecule contains 2 ring(s): an aliphatic ring of size 6, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_1408>. | The molecule contains the following groups: Amide. | |
Provide a comprehensive chemical profile for the building block <BB_1408>. | **Token:** <BB_1408>
**SMILES:** O=C1NCCCN1Cc1ccccc1
**Molecular Formula:** C11H14N2O
**Ring System:** The molecule contains 2 ring(s): an aliphatic ring of size 6, an aromatic ring of size 6.
**Functional Groups:** Amide | |
Provide the SMILES representation for the building block token <BB_1409>. | CC(=O)c1cc(C)ccc1OC(F)F | |
What is the building block token for the following molecule? | CC(=O)c1cc(C)ccc1OC(F)F | <BB_1409> |
What is the molecular formula for <BB_1409>? | The molecular formula for <BB_1409> (CC(=O)c1cc(C)ccc1OC(F)F) is C10H10F2O2. | |
Describe the ring structures in building block <BB_1409>. | The molecule contains 1 ring(s): an aromatic ring of size 6. | |
List the primary functional groups present in <BB_1409>. | The molecule contains the following groups: Ketone, Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_1409>. | **Token:** <BB_1409>
**SMILES:** CC(=O)c1cc(C)ccc1OC(F)F
**Molecular Formula:** C10H10F2O2
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 6.
**Functional Groups:** Ketone, Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_1410>. | Br.Nc1nc2ccc(F)cc2n1-c1ccccc1F | |
What is the building block token for the following molecule? | Br.Nc1nc2ccc(F)cc2n1-c1ccccc1F | <BB_1410> |
What is the molecular formula for <BB_1410>? | The molecular formula for <BB_1410> (Br.Nc1nc2ccc(F)cc2n1-c1ccccc1F) is C13H10BrF2N3. | |
Describe the ring structures in building block <BB_1410>. | The molecule contains 3 ring(s): an aromatic ring of size 5, an aromatic ring of size 6, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_1410>. | The molecule contains the following groups: Amine, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_1410>. | **Token:** <BB_1410>
**SMILES:** Br.Nc1nc2ccc(F)cc2n1-c1ccccc1F
**Molecular Formula:** C13H10BrF2N3
**Ring System:** The molecule contains 3 ring(s): an aromatic ring of size 5, an aromatic ring of size 6, an aromatic ring of size 6.
**Functional Groups:** Amine, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_1411>. | ClCc1cc(Cl)ccn1 | |
What is the building block token for the following molecule? | ClCc1cc(Cl)ccn1 | <BB_1411> |
What is the molecular formula for <BB_1411>? | The molecular formula for <BB_1411> (ClCc1cc(Cl)ccn1) is C6H5Cl2N. | |
Describe the ring structures in building block <BB_1411>. | The molecule contains 1 ring(s): an aromatic ring of size 6. | |
List the primary functional groups present in <BB_1411>. | The molecule contains the following groups: Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_1411>. | **Token:** <BB_1411>
**SMILES:** ClCc1cc(Cl)ccn1
**Molecular Formula:** C6H5Cl2N
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 6.
**Functional Groups:** Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_1412>. | [N-]=[N+]=N[C@H]1C[C@]2(C(=O)O)C[C@H]12 | |
What is the building block token for the following molecule? | [N-]=[N+]=N[C@H]1C[C@]2(C(=O)O)C[C@H]12 | <BB_1412> |
What is the molecular formula for <BB_1412>? | The molecular formula for <BB_1412> ([N-]=[N+]=N[C@H]1C[C@]2(C(=O)O)C[C@H]12) is C6H7N3O2. | |
Describe the ring structures in building block <BB_1412>. | The molecule contains 2 ring(s): an aliphatic ring of size 4, an aliphatic ring of size 3. | |
List the primary functional groups present in <BB_1412>. | The molecule contains the following groups: Carboxylic Acid. | |
Provide a comprehensive chemical profile for the building block <BB_1412>. | **Token:** <BB_1412>
**SMILES:** [N-]=[N+]=N[C@H]1C[C@]2(C(=O)O)C[C@H]12
**Molecular Formula:** C6H7N3O2
**Ring System:** The molecule contains 2 ring(s): an aliphatic ring of size 4, an aliphatic ring of size 3.
**Functional Groups:** Carboxylic Acid | |
Provide the SMILES representation for the building block token <BB_1413>. | COC(=O)C1CCN(c2nccc(OC)n2)CC1 | |
What is the building block token for the following molecule? | COC(=O)C1CCN(c2nccc(OC)n2)CC1 | <BB_1413> |
What is the molecular formula for <BB_1413>? | The molecular formula for <BB_1413> (COC(=O)C1CCN(c2nccc(OC)n2)CC1) is C12H17N3O3. | |
Describe the ring structures in building block <BB_1413>. | The molecule contains 2 ring(s): an aliphatic ring of size 6, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_1413>. | The molecule contains the following groups: Tertiary Amine, Ester, Ether. | |
Provide a comprehensive chemical profile for the building block <BB_1413>. | **Token:** <BB_1413>
**SMILES:** COC(=O)C1CCN(c2nccc(OC)n2)CC1
**Molecular Formula:** C12H17N3O3
**Ring System:** The molecule contains 2 ring(s): an aliphatic ring of size 6, an aromatic ring of size 6.
**Functional Groups:** Tertiary Amine, Ester, Ether | |
Provide the SMILES representation for the building block token <BB_1414>. | CCOP(=O)(CNC)OCC | |
What is the building block token for the following molecule? | CCOP(=O)(CNC)OCC | <BB_1414> |
What is the molecular formula for <BB_1414>? | The molecular formula for <BB_1414> (CCOP(=O)(CNC)OCC) is C6H16NO3P. | |
Describe the ring structures in building block <BB_1414>. | The molecule is acyclic (contains no rings). | |
List the primary functional groups present in <BB_1414>. | The molecule contains the following groups: Secondary Amine. | |
Provide a comprehensive chemical profile for the building block <BB_1414>. | **Token:** <BB_1414>
**SMILES:** CCOP(=O)(CNC)OCC
**Molecular Formula:** C6H16NO3P
**Ring System:** The molecule is acyclic (contains no rings).
**Functional Groups:** Secondary Amine | |
Provide the SMILES representation for the building block token <BB_1415>. | Cl.O=C(Cc1cccc(F)c1)N1CCCNCC1 | |
What is the building block token for the following molecule? | Cl.O=C(Cc1cccc(F)c1)N1CCCNCC1 | <BB_1415> |
What is the molecular formula for <BB_1415>? | The molecular formula for <BB_1415> (Cl.O=C(Cc1cccc(F)c1)N1CCCNCC1) is C13H18ClFN2O. | |
Describe the ring structures in building block <BB_1415>. | The molecule contains 2 ring(s): an aromatic ring of size 6, an aliphatic ring of size 7. | |
List the primary functional groups present in <BB_1415>. | The molecule contains the following groups: Secondary Amine, Amide, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_1415>. | **Token:** <BB_1415>
**SMILES:** Cl.O=C(Cc1cccc(F)c1)N1CCCNCC1
**Molecular Formula:** C13H18ClFN2O
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 6, an aliphatic ring of size 7.
**Functional Groups:** Secondary Amine, Amide, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_1416>. | Cl.NC1C2CC3C(C2)C13C(=O)O | |
What is the building block token for the following molecule? | Cl.NC1C2CC3C(C2)C13C(=O)O | <BB_1416> |
What is the molecular formula for <BB_1416>? | The molecular formula for <BB_1416> (Cl.NC1C2CC3C(C2)C13C(=O)O) is C8H12ClNO2. | |
Describe the ring structures in building block <BB_1416>. | The molecule contains 4 ring(s): an aliphatic ring of size 3, an aliphatic ring of size 5, an aliphatic ring of size 5, an aliphatic ring of size 5. |
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