task
stringclasses
5 values
input
stringlengths
89
339
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*][C@@](C)(CC)CO Fragment 2: [16*]c1ccc(Cl)cc1[16*] ### Response: CC[C@@](C)(CO)NC(=O)Nc1cc(Cl)ccc1OC[C@H]1CCCO1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC/[NH+]=C(\NCc1ccc2c(c1)OCO2)NCc1nncn1C ### Response: 2
functional_group
### Instruction: Does the molecule contain a amide group? Cc1cc(CS[C@H](C)CCO)oc1C(=O)NN ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(c1ccc(NCc2cccnc2Cl)cc1Cl)N1CCCCC1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a ketone group? O=C([C@H]1CCO[C@]2(CCOC2)C1)[C@H]1CCc2ccccc21 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH2+]CC1CCCC1 Fragment 2: [4*]CC1CCCC1 ### Response: O=C(C[NH2+]CC1CCCC1)Nc1cccc(F)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCC[8*] Fragment 2: [3*]Oc1cc(Cl)c(Cl)cc1Cl ### Response: O=C(COc1cc(Cl)c(Cl)cc1Cl)NCCc1ccc([N+](=O)[O-])cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1=C[C@]23C=CC=C[C@]3([C@H]1O)CCCC2 ### Response: O[C@H]1C=C[C@@]23C=CC=C[C@@]12CCCC3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. N#CCC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1n[nH]c2c1[C@H](C)CC[C@@H]2C(C)C Fragment 2: [16*]c1ccc(Br)cc1 ### Response: CC(C)[C@H]1CC[C@@H](C)c2c(-c3ccc(Br)cc3)n[nH]c21
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(C(Nc2ccc(Oc3ccccc3OC)c(c2)F)=O)c(nc(o1)C)C ### Response: COc1ccccc1Oc1ccc(NC(=O)c2oc(C)nc2C)cc1F
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@@H]1COc2ccccc2O1 Fragment 2: [5*]Nc1ccnn1[9*] ### Response: O=C(Nc1ccnn1Cc1ccc(Cl)cc1)[C@@H]1COc2ccccc2O1
functional_group
### Instruction: Does the molecule contain a phenol group? COc1ccc([C@H]([NH3+])[C@]2(C)CCCO2)cc1C ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCc2ccccc21 Fragment 2: [16*]c1cccc(Cl)c1 ### Response: O=C(Nc1cccc(Cl)c1)N[C@@H](Cc1ccccc1)C(=O)N1CCc2ccccc21
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)CN1CCN(C(=O)C(C)(C)Oc2ccc(Cl)cc2)CC1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(c(cc1)NC([C@@H](c1ccsc1)C)=O)C(N1CCC(CC1)C)=O ### Response: CC1CCN(C(=O)c2ccccc2NC(=O)[C@H](C)c2ccsc2)CC1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(CNC(=O)C2CC[NH+](Cc3ccc(C)s3)CC2)cc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amine group? COc1ccc(NC(=O)C(=O)N/N=C/c2ccccc2[N+](=O)[O-])c(OC)c1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. N1c2ccccc2N(C)/C1=C(\C#N)C ### Response: C/C(C#N)=C1\Nc2ccccc2N1C
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC[NH2+][C@H](Cc1cccc(O)c1)[C@@H]1CN(C)CCO1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [7*]Cc1c(F)cccc1Cl Fragment 2: [1*]C(=O)C[7*] ### Response: O=C([O-])[C@H]1C[C@H](O)CN1C(=O)/C=C/c1c(F)cccc1Cl
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1cc(C)n([9*])n1 Fragment 2: [5*]N1CCC([15*])CC1 ### Response: COc1ccc(-n2nc(C(=O)N3CCC([C@@H](C)O)CC3)cc2C)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. C[C@H](CC(=O)N1C[C@H]([C@@H](C)CC1)O)CCc1ccccc1 ### Response: C[C@@H](CCc1ccccc1)CC(=O)N1CC[C@H](C)[C@H](O)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC[C@H]1CC[NH+](C)C1 Fragment 2: [1*]C(=O)c1cccc([16*])c1 ### Response: C[NH+]1CC[C@H](CNC(=O)c2cccc(Oc3ccccc3)c2)C1
functional_group
### Instruction: Does the molecule contain a ether group? O=C([O-])COc1ccc(/C=C2\C(=O)N(c3ccc(Cl)cc3Cl)C(=O)N=C2[O-])cc1Cl ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [11*]Sc1ccccc1 Fragment 2: [16*]c1ccccc1 ### Response: O=C([C@@H]1CCCN(c2nccnc2Sc2ccccc2)C1)N1CCCCC1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(O[C@@H]1CCc2ccc(Cl)cc21)[C@H]1COCCO1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)N1CCN([5*])CC1 Fragment 2: [16*]c1ccccc1 ### Response: Cc1cn(-c2ccccc2Cl)nc1NC(=O)N1CCN(c2ccccc2)CC1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CC(C)N(C(=O)c1ccc(-c2nc(C3CC3)n[nH]2)cc1)C1CCC1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=[N+]([O-])c1cccnc1N1CCC[C@@H](c2[nH]cc[nH+]2)C1 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. C(c1ccccc1F)OC1CCN(CC1)C(=O)[C@@H]1C[C@@H]1c1ccccc1C ### Response: Cc1ccccc1[C@H]1C[C@H]1C(=O)N1CCC(OCc2ccccc2F)CC1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CC(=O)c1ccc(N2C(=O)C[C@H](SCC[NH3+])C2=O)cc1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cccc(Cl)c1 Fragment 2: [8*][C@@H](CO)C[C@H]1COc2ccccc21 ### Response: OC[C@@H](C[C@H]1COc2ccccc21)c1cccc(Cl)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccc2c(CC(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)coc2c1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(c1c(F)cccc1Cl)N(Cc1ccc2[nH]ccc2c1)C1CC1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. N([C@@H](CC)C)C(=O)C(=O)NCCOC ### Response: CC[C@@H](C)NC(=O)C(=O)NCCOC
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@H]([NH2+]C2CC[NH+](C)CC2)CC(=O)N1Cc1cccc2ccccc12 ### Response: C[NH+]1CCC([NH2+][C@@H]2CC(=O)N(Cc3cccc4ccccc34)C2)CC1
canonicalization
### Instruction: Canonicalize the following SMILES string. N1(C(=O)c2cccc(c2)NC(CNc2cc(OC)ccc2)=O)CCCCC1 ### Response: COc1cccc(NCC(=O)Nc2cccc(C(=O)N3CCCCC3)c2)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@H](c1ccc(F)cc1)N(C)C(=O)NC[C@H](C)N1CCOCC1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC[NH+](CC)[C@@H](C)CNC(=O)N1C[C@@H](C)c2ccccc21 ### Response: 1
functional_group
### Instruction: Does the molecule contain a thiol group? COc1ccc(-c2cc(C(=O)N3CCC[C@H]3c3cc(C)on3)no2)cc1 ### Response: No
functional_group
### Instruction: Does the molecule contain a amine group? COc1ccc2c(c1)=C[C@H](CN(c1ccc(C)c(C)c1)S(C)(=O)=O)C(=O)[NH+]=2 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1csc(S(=O)(=O)CC(=O)NCc2ccccc2C)n1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. CCNc1ncc(cc1)S(=O)([N-]c1c(nccc1)C)=O ### Response: CCNc1ccc(S(=O)(=O)[N-]c2cccnc2C)cn1
canonicalization
### Instruction: Canonicalize the following SMILES string. C([NH+]1CCN([C@H](c2onc(CC)n2)C)CC1)c1ccccn1 ### Response: CCc1noc([C@H](C)N2CC[NH+](Cc3ccccn3)CC2)n1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? CC(=O)c1cccc(OC[C@@H](O)C[NH+]2CCC(CO)CC2)c1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1nc([14*])cs1 Fragment 2: [8*]C(C)(C)C ### Response: CC(C)(C)c1csc(CN2C[C@@H](C3CC3)[NH2+]CC2(C)C)n1
functional_group
### Instruction: Does the molecule contain a phenol group? O=C1N=C(N2CCOCC2)S/C1=C\c1cccc(O)c1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a hydroxyl group? O=C1[C@@H]2CC3C[C@H]1CC(Br)(C3)C2 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(CCS(C)(=O)=O)C(=O)N1CCO[C@H](C(=O)[O-])C1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOC(=O)[C@@]1(N)CC[C@@H]([NH+](C)CCc2ccccc2)C1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a phenol group? Cn1cc(C(=O)NCc2ccon2)c(C(C)(C)C)n1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@@H](C)CCC Fragment 2: [4*]Cc1ccc(C)c([N+](=O)[O-])c1 ### Response: CCC[C@H](C)NC(=O)[C@H]1CCC[NH+](Cc2ccc(C)c([N+](=O)[O-])c2)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NS(=O)(=O)c1cnn(C)c1 Fragment 2: [16*]c1cccc(Cl)c1 ### Response: Cn1cc(S(=O)(=O)N[C@@H]2C[C@@H]2c2cccc(Cl)c2)cn1
functional_group
### Instruction: Does the molecule contain a amide group? COc1cccc([C@H]2CCCN2C(=O)Nc2ccc(N3CCCC3=O)cc2)c1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCC(C)(C)O Fragment 2: [1*]C(=O)c1cc(Cl)cc(Cl)c1 ### Response: CC(C)(O)CNC(=O)c1cc(Cl)cc(Cl)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccccc1C[C@@H](C)C[NH3+] ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(Cc1ccccc1N)C(=O)N1CCCCC1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. N#C[C@@H](COC(=O)c1cc(Cl)c(Cl)n1C)Cc1sccc1 ### Response: Cn1c(C(=O)OC[C@H](C#N)Cc2cccs2)cc(Cl)c1Cl
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cc(OCCCC(=O)NN)cc(C)c1Br ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]Cc1cccnc1 Fragment 2: [13*][C@@H]1N=CC(c2cccnc2)=N1 ### Response: O=C1C[C@H]([C@@H]2N=CC(c3cccnc3)=N2)CN1Cc1cccnc1
functional_group
### Instruction: Does the molecule contain a aldehyde group? COc1ccc(OC)c(NC(=O)[C@@H](C)NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)c1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)N1CCCSCC1 Fragment 2: [3*]Oc1ccc(CN[5*])cn1 ### Response: Cc1ccc(C)c(Oc2ccc(CNC(=O)N3CCCSCC3)cn2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C#CCN(CC(=O)[O-])C(=O)CCOc1ccc(C)cc1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. OC[C@H](C)CSC[C@@H](C(NN)=O)C ### Response: C[C@@H](CO)CSC[C@H](C)C(=O)NN
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(C(=O)C(=O)Nc2cccc([C@@H](C)SC)c2)cc1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1noc(C)c1[C@@H]1CCCN1C(=O)CN1CCNC1=O ### Response: 2
functional_group
### Instruction: Does the molecule contain a ether group? Cc1ccc(CNC(=O)c2csc(Nc3cccnc3)n2)cc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1cc([N+](=O)[O-])ccc1OC Fragment 2: [5*]N[C@@H]([8*])CC(F)(F)F ### Response: COc1ccc([N+](=O)[O-])cc1C(=O)N[C@H](CC(F)(F)F)c1ccc(F)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@@H]1CN(CC)CCO1 Fragment 2: [16*]c1ccsc1 ### Response: CC[NH2+][C@H](c1ccsc1)[C@@H]1CN(CC)CCO1
canonicalization
### Instruction: Canonicalize the following SMILES string. O=S(=O)(N1C[C@@H](O[C@H](C1)C)C)c1c(Cl)ccc(C(=O)N(c2ccccc2C)CC)c1 ### Response: CCN(C(=O)c1ccc(Cl)c(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)c1)c1ccccc1C
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc2c(c1)NC(=O)[C@H](C(=O)N1CCN(c3ccccc3F)CC1)O2 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CNC(=O)c1ccc(CNC[C@H](c2ccc(Cl)cc2)n2cccn2)cc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a carboxyl group? Cc1ccc(NC(=O)Cc2nnc(S[C@@H](C)C(=O)Nc3nccs3)n2C)cc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccsc1 Fragment 2: [5*]NC(N[5*])=[NH+]C ### Response: C/[NH+]=C(\NCc1ccsc1)NC[C@H](C)[NH+]1CCc2ccccc2C1
functional_group
### Instruction: Does the molecule contain a amide group? Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N(C)c3ccccc3)CC2)cc1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1cccc(-c2cc(C(=O)Nc3nc4c(s3)C(=O)CCC4)[nH]n2)c1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)C1=NC2=C(C(=O)C[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)[C@H]1C ### Response: 1
functional_group
### Instruction: Does the molecule contain a hydroxyl group? CC[C@](C)(O)[C@]1(C[NH3+])CCC[C@H](C)C1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@@H](O)CN1CCN(C(=O)[C@H]2C[C@@H]2c2cnn(C)c2)CC1 ### Response: 4
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCCCNC(=O)NC(=O)C[NH+]1C[C@@H](c2ccc(OC)cc2)C[C@@H]1C ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCc1n[nH]c([C@@H]2CN(C(=O)[C@@H]3CC(=O)N(C4CC4)C3)CCO2)n1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)c1ccc(N/C=C2/N=C(c3ccc([N+](=O)[O-])cc3)OC2=O)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@H]1CCC[NH+]1CC Fragment 2: [5*]Nc1nc2cc(Br)ccc2s1 ### Response: CC[NH+]1CCC[C@@H]1CNc1nc2cc(Br)ccc2s1
functional_group
### Instruction: Does the molecule contain a amide group? COc1cc(F)cc(CNC(=O)N2C[C@H]3CC=CC[C@H]3C2)c1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a nitro group? COc1cccc(-n2c(C)cc(/C=C3\C(=N)N4N=C(C5CCCCC5)SC4=NC3=O)c2C)c1 ### Response: No
functional_group
### Instruction: Does the molecule contain a phenol group? COc1ccc(NC(=O)CSc2ccc(N)cc2C)cc1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C#CCn1/c(=N/C(=O)c2cnc3ccccc3n2)sc2cc([N+](=O)[O-])ccc21 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cccc(NC(=O)C[NH+](C)[C@H]2CCN(CC(F)(F)F)C2=O)n1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. s1c(C)cnc1CN/C(NCC([NH+]1CCc2ccccc2C1)(C)C)=[NH+]/C ### Response: C/[NH+]=C(/NCc1ncc(C)s1)NCC(C)(C)[NH+]1CCc2ccccc2C1
functional_group
### Instruction: Does the molecule contain a ether group? COc1cc(/C=C2/N=C(c3ccccc3)OC2=O)ccc1OCC(=O)[O-] ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(NNC(=O)[C@@H]1COc2ccccc2O1)C1C2CC3CC(C2)CC1C3 ### Response: 1
functional_group
### Instruction: Does the molecule contain a hydroxyl group? COC[C@@H](NC(=O)Nc1ccc(C)nc1Cl)c1ccc(F)c(F)c1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. Cc1nc(ncc1)S(N(C1CC[NH2+]CC1)C)(=O)=O ### Response: Cc1ccnc(S(=O)(=O)N(C)C2CC[NH2+]CC2)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(ncc(C(N2C[C@H](N(CC2)C)CC)=O)c1)Br ### Response: CC[C@@H]1CN(C(=O)c2ccc(Br)nc2)CCN1C
canonicalization
### Instruction: Canonicalize the following SMILES string. Cn1nc(cc1)NC(/C=C/c1ccc(-n2ccnc2)cc1)=O ### Response: Cn1ccc(NC(=O)/C=C/c2ccc(-n3ccnc3)cc2)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(NCC(C)(N1CCOCC1)C)(=O)N(CC(C)C)CC(C)C ### Response: CC(C)CN(CC(C)C)C(=O)NCC(C)(C)N1CCOCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [7*]CCC Fragment 2: [5*]NCC[8*] ### Response: CC/C=C(/C)C(=O)N1CSC[C@H]1C(=O)NCCc1ncc(CC)s1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cc1ccc2c(C)nc(Nc3nc(C)cc(C)n3)nc2c1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cn1nnnc1-c1cccc(C(=O)NC2CCCCC2)c1 ### Response: Yes