instruction stringlengths 41 142 | input stringlengths 0 478 | output stringlengths 4 382 |
|---|---|---|
Provide the SMILES representation for the building block token <BB_100>. | COC(=O)c1onc(O)c1Br | |
What is the building block token for the following molecule? | COC(=O)c1onc(O)c1Br | <BB_100> |
What is the molecular formula for <BB_100>? | The molecular formula for <BB_100> (COC(=O)c1onc(O)c1Br) is C5H4BrNO4. | |
Describe the ring structures in building block <BB_100>. | The molecule contains 1 ring(s): an aromatic ring of size 5. | |
List the primary functional groups present in <BB_100>. | The molecule contains the following groups: Ester, Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_100>. | **Token:** <BB_100>
**SMILES:** COC(=O)c1onc(O)c1Br
**Molecular Formula:** C5H4BrNO4
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 5.
**Functional Groups:** Ester, Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_101>. | CC1(c2ccc(OC(F)(F)F)cc2)NC(=O)NC1=O | |
What is the building block token for the following molecule? | CC1(c2ccc(OC(F)(F)F)cc2)NC(=O)NC1=O | <BB_101> |
What is the molecular formula for <BB_101>? | The molecular formula for <BB_101> (CC1(c2ccc(OC(F)(F)F)cc2)NC(=O)NC1=O) is C11H9F3N2O3. | |
Describe the ring structures in building block <BB_101>. | The molecule contains 2 ring(s): an aromatic ring of size 6, an aliphatic ring of size 5. | |
List the primary functional groups present in <BB_101>. | The molecule contains the following groups: Amide, Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_101>. | **Token:** <BB_101>
**SMILES:** CC1(c2ccc(OC(F)(F)F)cc2)NC(=O)NC1=O
**Molecular Formula:** C11H9F3N2O3
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 6, an aliphatic ring of size 5.
**Functional Groups:** Amide, Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_102>. | CC(C)(C)OC(=O)N1CC[C@H]2CNCC[C@H]21 | |
What is the building block token for the following molecule? | CC(C)(C)OC(=O)N1CC[C@H]2CNCC[C@H]21 | <BB_102> |
What is the molecular formula for <BB_102>? | The molecular formula for <BB_102> (CC(C)(C)OC(=O)N1CC[C@H]2CNCC[C@H]21) is C12H22N2O2. | |
Describe the ring structures in building block <BB_102>. | The molecule contains 2 ring(s): an aliphatic ring of size 5, an aliphatic ring of size 6. | |
List the primary functional groups present in <BB_102>. | The molecule contains the following groups: Secondary Amine, Amide, Ether. | |
Provide a comprehensive chemical profile for the building block <BB_102>. | **Token:** <BB_102>
**SMILES:** CC(C)(C)OC(=O)N1CC[C@H]2CNCC[C@H]21
**Molecular Formula:** C12H22N2O2
**Ring System:** The molecule contains 2 ring(s): an aliphatic ring of size 5, an aliphatic ring of size 6.
**Functional Groups:** Secondary Amine, Amide, Ether | |
Provide the SMILES representation for the building block token <BB_103>. | Cl.NCc1cnn(-c2ccc(Cl)cc2)c1 | |
What is the building block token for the following molecule? | Cl.NCc1cnn(-c2ccc(Cl)cc2)c1 | <BB_103> |
What is the molecular formula for <BB_103>? | The molecular formula for <BB_103> (Cl.NCc1cnn(-c2ccc(Cl)cc2)c1) is C10H11Cl2N3. | |
Describe the ring structures in building block <BB_103>. | 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_103>. | The molecule contains the following groups: Amine, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_103>. | **Token:** <BB_103>
**SMILES:** Cl.NCc1cnn(-c2ccc(Cl)cc2)c1
**Molecular Formula:** C10H11Cl2N3
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 5, an aromatic ring of size 6.
**Functional Groups:** Amine, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_104>. | O=S(=O)(Cl)CC1Cc2ccccc21 | |
What is the building block token for the following molecule? | O=S(=O)(Cl)CC1Cc2ccccc21 | <BB_104> |
What is the molecular formula for <BB_104>? | The molecular formula for <BB_104> (O=S(=O)(Cl)CC1Cc2ccccc21) is C9H9ClO2S. | |
Describe the ring structures in building block <BB_104>. | The molecule contains 2 ring(s): an aliphatic ring of size 4, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_104>. | The molecule contains the following groups: Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_104>. | **Token:** <BB_104>
**SMILES:** O=S(=O)(Cl)CC1Cc2ccccc21
**Molecular Formula:** C9H9ClO2S
**Ring System:** The molecule contains 2 ring(s): an aliphatic ring of size 4, an aromatic ring of size 6.
**Functional Groups:** Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_105>. | O=Cc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1 | |
What is the building block token for the following molecule? | O=Cc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1 | <BB_105> |
What is the molecular formula for <BB_105>? | The molecular formula for <BB_105> (O=Cc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1) is C9H6BrN3O4. | |
Describe the ring structures in building block <BB_105>. | The molecule contains 2 ring(s): an aromatic ring of size 5, an aromatic ring of size 5. | |
List the primary functional groups present in <BB_105>. | The molecule contains the following groups: Tertiary Amine, Aldehyde, Halogen (F,Cl,Br,I), Nitro. | |
Provide a comprehensive chemical profile for the building block <BB_105>. | **Token:** <BB_105>
**SMILES:** O=Cc1ccc(Cn2cc(Br)c([N+](=O)[O-])n2)o1
**Molecular Formula:** C9H6BrN3O4
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 5, an aromatic ring of size 5.
**Functional Groups:** Tertiary Amine, Aldehyde, Halogen (F,Cl,Br,I), Nitro | |
Provide the SMILES representation for the building block token <BB_106>. | Fc1cccc(-c2nc(S)c(-c3ccccc3)[nH]2)c1 | |
What is the building block token for the following molecule? | Fc1cccc(-c2nc(S)c(-c3ccccc3)[nH]2)c1 | <BB_106> |
What is the molecular formula for <BB_106>? | The molecular formula for <BB_106> (Fc1cccc(-c2nc(S)c(-c3ccccc3)[nH]2)c1) is C15H11FN2S. | |
Describe the ring structures in building block <BB_106>. | The molecule contains 3 ring(s): an aromatic ring of size 6, an aromatic ring of size 5, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_106>. | The molecule contains the following groups: Thiol, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_106>. | **Token:** <BB_106>
**SMILES:** Fc1cccc(-c2nc(S)c(-c3ccccc3)[nH]2)c1
**Molecular Formula:** C15H11FN2S
**Ring System:** The molecule contains 3 ring(s): an aromatic ring of size 6, an aromatic ring of size 5, an aromatic ring of size 6.
**Functional Groups:** Thiol, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_107>. | NC1CCCC1CCc1ccccc1 | |
What is the building block token for the following molecule? | NC1CCCC1CCc1ccccc1 | <BB_107> |
What is the molecular formula for <BB_107>? | The molecular formula for <BB_107> (NC1CCCC1CCc1ccccc1) is C13H19N. | |
Describe the ring structures in building block <BB_107>. | The molecule contains 2 ring(s): an aliphatic ring of size 5, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_107>. | The molecule contains the following groups: Amine. | |
Provide a comprehensive chemical profile for the building block <BB_107>. | **Token:** <BB_107>
**SMILES:** NC1CCCC1CCc1ccccc1
**Molecular Formula:** C13H19N
**Ring System:** The molecule contains 2 ring(s): an aliphatic ring of size 5, an aromatic ring of size 6.
**Functional Groups:** Amine | |
Provide the SMILES representation for the building block token <BB_108>. | CC1CC1(N)c1ccc(Cl)cc1 | |
What is the building block token for the following molecule? | CC1CC1(N)c1ccc(Cl)cc1 | <BB_108> |
What is the molecular formula for <BB_108>? | The molecular formula for <BB_108> (CC1CC1(N)c1ccc(Cl)cc1) is C10H12ClN. | |
Describe the ring structures in building block <BB_108>. | The molecule contains 2 ring(s): an aliphatic ring of size 3, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_108>. | The molecule contains the following groups: Amine, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_108>. | **Token:** <BB_108>
**SMILES:** CC1CC1(N)c1ccc(Cl)cc1
**Molecular Formula:** C10H12ClN
**Ring System:** The molecule contains 2 ring(s): an aliphatic ring of size 3, an aromatic ring of size 6.
**Functional Groups:** Amine, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_109>. | FC(F)(F)CNc1nc(Cl)cc(Cl)n1 | |
What is the building block token for the following molecule? | FC(F)(F)CNc1nc(Cl)cc(Cl)n1 | <BB_109> |
What is the molecular formula for <BB_109>? | The molecular formula for <BB_109> (FC(F)(F)CNc1nc(Cl)cc(Cl)n1) is C6H4Cl2F3N3. | |
Describe the ring structures in building block <BB_109>. | The molecule contains 1 ring(s): an aromatic ring of size 6. | |
List the primary functional groups present in <BB_109>. | The molecule contains the following groups: Secondary Amine, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_109>. | **Token:** <BB_109>
**SMILES:** FC(F)(F)CNc1nc(Cl)cc(Cl)n1
**Molecular Formula:** C6H4Cl2F3N3
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 6.
**Functional Groups:** Secondary Amine, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_110>. | O=C1NCCC1Br | |
What is the building block token for the following molecule? | O=C1NCCC1Br | <BB_110> |
What is the molecular formula for <BB_110>? | The molecular formula for <BB_110> (O=C1NCCC1Br) is C4H6BrNO. | |
Describe the ring structures in building block <BB_110>. | The molecule contains 1 ring(s): an aliphatic ring of size 5. | |
List the primary functional groups present in <BB_110>. | The molecule contains the following groups: Amide, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_110>. | **Token:** <BB_110>
**SMILES:** O=C1NCCC1Br
**Molecular Formula:** C4H6BrNO
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 5.
**Functional Groups:** Amide, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_111>. | COC(=O)c1cccc(NCCN)c1.Cl.Cl | |
What is the building block token for the following molecule? | COC(=O)c1cccc(NCCN)c1.Cl.Cl | <BB_111> |
What is the molecular formula for <BB_111>? | The molecular formula for <BB_111> (COC(=O)c1cccc(NCCN)c1.Cl.Cl) is C10H16Cl2N2O2. | |
Describe the ring structures in building block <BB_111>. | The molecule contains 1 ring(s): an aromatic ring of size 6. | |
List the primary functional groups present in <BB_111>. | The molecule contains the following groups: Amine, Secondary Amine, Ester, Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_111>. | **Token:** <BB_111>
**SMILES:** COC(=O)c1cccc(NCCN)c1.Cl.Cl
**Molecular Formula:** C10H16Cl2N2O2
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 6.
**Functional Groups:** Amine, Secondary Amine, Ester, Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_112>. | CSc1ncc(B2OC(C)(C)C(C)(C)O2)o1 | |
What is the building block token for the following molecule? | CSc1ncc(B2OC(C)(C)C(C)(C)O2)o1 | <BB_112> |
What is the molecular formula for <BB_112>? | The molecular formula for <BB_112> (CSc1ncc(B2OC(C)(C)C(C)(C)O2)o1) is C10H16BNO3S. | |
Describe the ring structures in building block <BB_112>. | The molecule contains 2 ring(s): an aromatic ring of size 5, an aliphatic ring of size 5. | |
List the primary functional groups present in <BB_112>. | The molecule contains the following groups: Sulfide. | |
Provide a comprehensive chemical profile for the building block <BB_112>. | **Token:** <BB_112>
**SMILES:** CSc1ncc(B2OC(C)(C)C(C)(C)O2)o1
**Molecular Formula:** C10H16BNO3S
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 5, an aliphatic ring of size 5.
**Functional Groups:** Sulfide | |
Provide the SMILES representation for the building block token <BB_113>. | COCC(C)(COC)NCCC(=O)O.Cl | |
What is the building block token for the following molecule? | COCC(C)(COC)NCCC(=O)O.Cl | <BB_113> |
What is the molecular formula for <BB_113>? | The molecular formula for <BB_113> (COCC(C)(COC)NCCC(=O)O.Cl) is C9H20ClNO4. | |
Describe the ring structures in building block <BB_113>. | The molecule is acyclic (contains no rings). | |
List the primary functional groups present in <BB_113>. | The molecule contains the following groups: Carboxylic Acid, Secondary Amine, Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_113>. | **Token:** <BB_113>
**SMILES:** COCC(C)(COC)NCCC(=O)O.Cl
**Molecular Formula:** C9H20ClNO4
**Ring System:** The molecule is acyclic (contains no rings).
**Functional Groups:** Carboxylic Acid, Secondary Amine, Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_114>. | CNCC(CO)CO.Cl | |
What is the building block token for the following molecule? | CNCC(CO)CO.Cl | <BB_114> |
What is the molecular formula for <BB_114>? | The molecular formula for <BB_114> (CNCC(CO)CO.Cl) is C5H14ClNO2. | |
Describe the ring structures in building block <BB_114>. | The molecule is acyclic (contains no rings). | |
List the primary functional groups present in <BB_114>. | The molecule contains the following groups: Secondary Amine, Alcohol, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_114>. | **Token:** <BB_114>
**SMILES:** CNCC(CO)CO.Cl
**Molecular Formula:** C5H14ClNO2
**Ring System:** The molecule is acyclic (contains no rings).
**Functional Groups:** Secondary Amine, Alcohol, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_115>. | Cc1c(-c2ccccc2)c2ccccc2[nH]c1=O | |
What is the building block token for the following molecule? | Cc1c(-c2ccccc2)c2ccccc2[nH]c1=O | <BB_115> |
What is the molecular formula for <BB_115>? | The molecular formula for <BB_115> (Cc1c(-c2ccccc2)c2ccccc2[nH]c1=O) is C16H13NO. | |
Describe the ring structures in building block <BB_115>. | The molecule contains 3 ring(s): an aromatic ring of size 6, an aromatic ring of size 6, an aromatic ring of size 6. | |
List the primary functional groups present in <BB_115>. | The molecule contains the following groups: None specific. | |
Provide a comprehensive chemical profile for the building block <BB_115>. | **Token:** <BB_115>
**SMILES:** Cc1c(-c2ccccc2)c2ccccc2[nH]c1=O
**Molecular Formula:** C16H13NO
**Ring System:** The molecule contains 3 ring(s): an aromatic ring of size 6, an aromatic ring of size 6, an aromatic ring of size 6.
**Functional Groups:** None specific | |
Provide the SMILES representation for the building block token <BB_116>. | CCCCc1nnc(N)s1 | |
What is the building block token for the following molecule? | CCCCc1nnc(N)s1 | <BB_116> |
What is the molecular formula for <BB_116>? | The molecular formula for <BB_116> (CCCCc1nnc(N)s1) is C6H11N3S. | |
Describe the ring structures in building block <BB_116>. | The molecule contains 1 ring(s): an aromatic ring of size 5. |
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