instruction stringlengths 41 142 | input stringlengths 0 478 | output stringlengths 4 382 |
|---|---|---|
Provide the SMILES representation for the building block token <BB_9100>. | CC(C)(C(=O)NN)n1cc([N+](=O)[O-])cn1 | |
What is the building block token for the following molecule? | CC(C)(C(=O)NN)n1cc([N+](=O)[O-])cn1 | <BB_9100> |
What is the molecular formula for <BB_9100>? | The molecular formula for <BB_9100> (CC(C)(C(=O)NN)n1cc([N+](=O)[O-])cn1) is C7H11N5O3. | |
Describe the ring structures in building block <BB_9100>. | The molecule contains 1 ring(s): an aromatic ring of size 5. | |
List the primary functional groups present in <BB_9100>. | The molecule contains the following groups: Amine, Tertiary Amine, Amide, Nitro. | |
Provide a comprehensive chemical profile for the building block <BB_9100>. | **Token:** <BB_9100>
**SMILES:** CC(C)(C(=O)NN)n1cc([N+](=O)[O-])cn1
**Molecular Formula:** C7H11N5O3
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 5.
**Functional Groups:** Amine, Tertiary Amine, Amide, Nitro | |
Provide the SMILES representation for the building block token <BB_9101>. | CC(CB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C | |
What is the building block token for the following molecule? | CC(CB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C | <BB_9101> |
What is the molecular formula for <BB_9101>? | The molecular formula for <BB_9101> (CC(CB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C) is C14H27BO4. | |
Describe the ring structures in building block <BB_9101>. | The molecule contains 1 ring(s): an aliphatic ring of size 5. | |
List the primary functional groups present in <BB_9101>. | The molecule contains the following groups: Ester, Ether. | |
Provide a comprehensive chemical profile for the building block <BB_9101>. | **Token:** <BB_9101>
**SMILES:** CC(CB1OC(C)(C)C(C)(C)O1)C(=O)OC(C)(C)C
**Molecular Formula:** C14H27BO4
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 5.
**Functional Groups:** Ester, Ether | |
Provide the SMILES representation for the building block token <BB_9102>. | CCCCC(F)(F)CN.Cl | |
What is the building block token for the following molecule? | CCCCC(F)(F)CN.Cl | <BB_9102> |
What is the molecular formula for <BB_9102>? | The molecular formula for <BB_9102> (CCCCC(F)(F)CN.Cl) is C6H14ClF2N. | |
Describe the ring structures in building block <BB_9102>. | The molecule is acyclic (contains no rings). | |
List the primary functional groups present in <BB_9102>. | The molecule contains the following groups: Amine, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9102>. | **Token:** <BB_9102>
**SMILES:** CCCCC(F)(F)CN.Cl
**Molecular Formula:** C6H14ClF2N
**Ring System:** The molecule is acyclic (contains no rings).
**Functional Groups:** Amine, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9103>. | O=Cc1cc(F)c(C(=O)O)cc1F | |
What is the building block token for the following molecule? | O=Cc1cc(F)c(C(=O)O)cc1F | <BB_9103> |
What is the molecular formula for <BB_9103>? | The molecular formula for <BB_9103> (O=Cc1cc(F)c(C(=O)O)cc1F) is C8H4F2O3. | |
Describe the ring structures in building block <BB_9103>. | The molecule contains 1 ring(s): an aromatic ring of size 6. | |
List the primary functional groups present in <BB_9103>. | The molecule contains the following groups: Carboxylic Acid, Aldehyde, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9103>. | **Token:** <BB_9103>
**SMILES:** O=Cc1cc(F)c(C(=O)O)cc1F
**Molecular Formula:** C8H4F2O3
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 6.
**Functional Groups:** Carboxylic Acid, Aldehyde, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9104>. | COc1ccc(F)c(CCl)c1 | |
What is the building block token for the following molecule? | COc1ccc(F)c(CCl)c1 | <BB_9104> |
What is the molecular formula for <BB_9104>? | The molecular formula for <BB_9104> (COc1ccc(F)c(CCl)c1) is C8H8ClFO. | |
Describe the ring structures in building block <BB_9104>. | The molecule contains 1 ring(s): an aromatic ring of size 6. | |
List the primary functional groups present in <BB_9104>. | The molecule contains the following groups: Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9104>. | **Token:** <BB_9104>
**SMILES:** COc1ccc(F)c(CCl)c1
**Molecular Formula:** C8H8ClFO
**Ring System:** The molecule contains 1 ring(s): an aromatic ring of size 6.
**Functional Groups:** Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9105>. | CC(=O)NC1(c2nc(C)cs2)CCNC1.Cl.Cl | |
What is the building block token for the following molecule? | CC(=O)NC1(c2nc(C)cs2)CCNC1.Cl.Cl | <BB_9105> |
What is the molecular formula for <BB_9105>? | The molecular formula for <BB_9105> (CC(=O)NC1(c2nc(C)cs2)CCNC1.Cl.Cl) is C10H17Cl2N3OS. | |
Describe the ring structures in building block <BB_9105>. | 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_9105>. | The molecule contains the following groups: Secondary Amine, Amide, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9105>. | **Token:** <BB_9105>
**SMILES:** CC(=O)NC1(c2nc(C)cs2)CCNC1.Cl.Cl
**Molecular Formula:** C10H17Cl2N3OS
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 5, an aliphatic ring of size 5.
**Functional Groups:** Secondary Amine, Amide, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9106>. | COC1(OC)CCS(=N)(=O)CC1 | |
What is the building block token for the following molecule? | COC1(OC)CCS(=N)(=O)CC1 | <BB_9106> |
What is the molecular formula for <BB_9106>? | The molecular formula for <BB_9106> (COC1(OC)CCS(=N)(=O)CC1) is C7H15NO3S. | |
Describe the ring structures in building block <BB_9106>. | The molecule contains 1 ring(s): an aliphatic ring of size 6. | |
List the primary functional groups present in <BB_9106>. | The molecule contains the following groups: Ether. | |
Provide a comprehensive chemical profile for the building block <BB_9106>. | **Token:** <BB_9106>
**SMILES:** COC1(OC)CCS(=N)(=O)CC1
**Molecular Formula:** C7H15NO3S
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 6.
**Functional Groups:** Ether | |
Provide the SMILES representation for the building block token <BB_9107>. | COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O | |
What is the building block token for the following molecule? | COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O | <BB_9107> |
What is the molecular formula for <BB_9107>? | The molecular formula for <BB_9107> (COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O) is C12H19NO6. | |
Describe the ring structures in building block <BB_9107>. | The molecule contains 1 ring(s): an aliphatic ring of size 5. | |
List the primary functional groups present in <BB_9107>. | The molecule contains the following groups: Carboxylic Acid, Amide, Ester, Ether. | |
Provide a comprehensive chemical profile for the building block <BB_9107>. | **Token:** <BB_9107>
**SMILES:** COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C(=O)O
**Molecular Formula:** C12H19NO6
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 5.
**Functional Groups:** Carboxylic Acid, Amide, Ester, Ether | |
Provide the SMILES representation for the building block token <BB_9108>. | Cl.NS(=O)(=O)CC1CNC1 | |
What is the building block token for the following molecule? | Cl.NS(=O)(=O)CC1CNC1 | <BB_9108> |
What is the molecular formula for <BB_9108>? | The molecular formula for <BB_9108> (Cl.NS(=O)(=O)CC1CNC1) is C4H11ClN2O2S. | |
Describe the ring structures in building block <BB_9108>. | The molecule contains 1 ring(s): an aliphatic ring of size 4. | |
List the primary functional groups present in <BB_9108>. | The molecule contains the following groups: Amine, Secondary Amine, Halogen (F,Cl,Br,I), Sulfonamide. | |
Provide a comprehensive chemical profile for the building block <BB_9108>. | **Token:** <BB_9108>
**SMILES:** Cl.NS(=O)(=O)CC1CNC1
**Molecular Formula:** C4H11ClN2O2S
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 4.
**Functional Groups:** Amine, Secondary Amine, Halogen (F,Cl,Br,I), Sulfonamide | |
Provide the SMILES representation for the building block token <BB_9109>. | Clc1ncnc2c1c(Br)cn2C1CC1 | |
What is the building block token for the following molecule? | Clc1ncnc2c1c(Br)cn2C1CC1 | <BB_9109> |
What is the molecular formula for <BB_9109>? | The molecular formula for <BB_9109> (Clc1ncnc2c1c(Br)cn2C1CC1) is C9H7BrClN3. | |
Describe the ring structures in building block <BB_9109>. | The molecule contains 3 ring(s): an aromatic ring of size 6, an aromatic ring of size 5, an aliphatic ring of size 3. | |
List the primary functional groups present in <BB_9109>. | The molecule contains the following groups: Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9109>. | **Token:** <BB_9109>
**SMILES:** Clc1ncnc2c1c(Br)cn2C1CC1
**Molecular Formula:** C9H7BrClN3
**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 3.
**Functional Groups:** Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9110>. | C#CCCOC(=O)Cl | |
What is the building block token for the following molecule? | C#CCCOC(=O)Cl | <BB_9110> |
What is the molecular formula for <BB_9110>? | The molecular formula for <BB_9110> (C#CCCOC(=O)Cl) is C5H5ClO2. | |
Describe the ring structures in building block <BB_9110>. | The molecule is acyclic (contains no rings). | |
List the primary functional groups present in <BB_9110>. | The molecule contains the following groups: Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9110>. | **Token:** <BB_9110>
**SMILES:** C#CCCOC(=O)Cl
**Molecular Formula:** C5H5ClO2
**Ring System:** The molecule is acyclic (contains no rings).
**Functional Groups:** Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9111>. | O=C(O)c1cn(-c2ccccc2)nc1-c1cccs1 | |
What is the building block token for the following molecule? | O=C(O)c1cn(-c2ccccc2)nc1-c1cccs1 | <BB_9111> |
What is the molecular formula for <BB_9111>? | The molecular formula for <BB_9111> (O=C(O)c1cn(-c2ccccc2)nc1-c1cccs1) is C14H10N2O2S. | |
Describe the ring structures in building block <BB_9111>. | The molecule contains 3 ring(s): an aromatic ring of size 5, an aromatic ring of size 6, an aromatic ring of size 5. | |
List the primary functional groups present in <BB_9111>. | The molecule contains the following groups: Carboxylic Acid. | |
Provide a comprehensive chemical profile for the building block <BB_9111>. | **Token:** <BB_9111>
**SMILES:** O=C(O)c1cn(-c2ccccc2)nc1-c1cccs1
**Molecular Formula:** C14H10N2O2S
**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 5.
**Functional Groups:** Carboxylic Acid | |
Provide the SMILES representation for the building block token <BB_9112>. | O=C1Nc2cccc(Br)c2OC12CC2 | |
What is the building block token for the following molecule? | O=C1Nc2cccc(Br)c2OC12CC2 | <BB_9112> |
What is the molecular formula for <BB_9112>? | The molecular formula for <BB_9112> (O=C1Nc2cccc(Br)c2OC12CC2) is C10H8BrNO2. | |
Describe the ring structures in building block <BB_9112>. | The molecule contains 3 ring(s): an aliphatic ring of size 6, an aromatic ring of size 6, an aliphatic ring of size 3. | |
List the primary functional groups present in <BB_9112>. | The molecule contains the following groups: Amide, Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9112>. | **Token:** <BB_9112>
**SMILES:** O=C1Nc2cccc(Br)c2OC12CC2
**Molecular Formula:** C10H8BrNO2
**Ring System:** The molecule contains 3 ring(s): an aliphatic ring of size 6, an aromatic ring of size 6, an aliphatic ring of size 3.
**Functional Groups:** Amide, Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9113>. | Cl.O=S(=O)(c1ccccc1)C1CCNC1 | |
What is the building block token for the following molecule? | Cl.O=S(=O)(c1ccccc1)C1CCNC1 | <BB_9113> |
What is the molecular formula for <BB_9113>? | The molecular formula for <BB_9113> (Cl.O=S(=O)(c1ccccc1)C1CCNC1) is C10H14ClNO2S. | |
Describe the ring structures in building block <BB_9113>. | 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_9113>. | The molecule contains the following groups: Secondary Amine, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9113>. | **Token:** <BB_9113>
**SMILES:** Cl.O=S(=O)(c1ccccc1)C1CCNC1
**Molecular Formula:** C10H14ClNO2S
**Ring System:** The molecule contains 2 ring(s): an aromatic ring of size 6, an aliphatic ring of size 5.
**Functional Groups:** Secondary Amine, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9114>. | COC(=O)[C@@H]1CNC[C@H]1C.Cl | |
What is the building block token for the following molecule? | COC(=O)[C@@H]1CNC[C@H]1C.Cl | <BB_9114> |
What is the molecular formula for <BB_9114>? | The molecular formula for <BB_9114> (COC(=O)[C@@H]1CNC[C@H]1C.Cl) is C7H14ClNO2. | |
Describe the ring structures in building block <BB_9114>. | The molecule contains 1 ring(s): an aliphatic ring of size 5. | |
List the primary functional groups present in <BB_9114>. | The molecule contains the following groups: Secondary Amine, Ester, Ether, Halogen (F,Cl,Br,I). | |
Provide a comprehensive chemical profile for the building block <BB_9114>. | **Token:** <BB_9114>
**SMILES:** COC(=O)[C@@H]1CNC[C@H]1C.Cl
**Molecular Formula:** C7H14ClNO2
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 5.
**Functional Groups:** Secondary Amine, Ester, Ether, Halogen (F,Cl,Br,I) | |
Provide the SMILES representation for the building block token <BB_9115>. | C#CCN1CCS(=O)(=O)CC1 | |
What is the building block token for the following molecule? | C#CCN1CCS(=O)(=O)CC1 | <BB_9115> |
What is the molecular formula for <BB_9115>? | The molecular formula for <BB_9115> (C#CCN1CCS(=O)(=O)CC1) is C7H11NO2S. | |
Describe the ring structures in building block <BB_9115>. | The molecule contains 1 ring(s): an aliphatic ring of size 6. | |
List the primary functional groups present in <BB_9115>. | The molecule contains the following groups: Tertiary Amine. | |
Provide a comprehensive chemical profile for the building block <BB_9115>. | **Token:** <BB_9115>
**SMILES:** C#CCN1CCS(=O)(=O)CC1
**Molecular Formula:** C7H11NO2S
**Ring System:** The molecule contains 1 ring(s): an aliphatic ring of size 6.
**Functional Groups:** Tertiary Amine | |
Provide the SMILES representation for the building block token <BB_9116>. | OCC#Cc1ncccn1 | |
What is the building block token for the following molecule? | OCC#Cc1ncccn1 | <BB_9116> |
What is the molecular formula for <BB_9116>? | The molecular formula for <BB_9116> (OCC#Cc1ncccn1) is C7H6N2O. | |
Describe the ring structures in building block <BB_9116>. | The molecule contains 1 ring(s): an aromatic ring of size 6. |
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