task
stringclasses
5 values
input
stringlengths
89
339
functional_group
### Instruction: Does the molecule contain a amine group? COc1ccccc1-c1nn([C@@H](Nc2ccccc2)c2ccccc2)c(=S)o1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(Cc1n[nH]c(=O)c2ccccc12)N1C[C@H]2CCC[C@@](O)(c3ccccc3F)[C@@H]2C1 ### Response: 4
functional_group
### Instruction: Does the molecule contain a amide group? C[C@H](NC(=O)Nc1ccncc1)c1nc(-c2ccc(Cl)cc2)no1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(N1[C@@H]2[C@@H](CCCC2)c2c1cccc2)CS[C@@H]1N=N/C(=N\C(=O)CCc2ccccc2)S1 ### Response: O=C(CCc1ccccc1)/N=C1\N=N[C@@H](SCC(=O)N2c3ccccc3[C@@H]3CCCC[C@@H]32)S1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1ccc[nH]1 Fragment 2: [1*]C(=O)C[8*] ### Response: O=C([C@H]1CSCN1C(=O)Cc1ccc[nH]1)N1CCSCC1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(F)c(NC(=O)c2c(C)c3ccccc3oc2=O)c1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1CCC[C@H](C)N1C(=O)Cn1nc(C(C)(C)C)ccc1=O ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(C)c1ccccc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(-c2csc(SCC(=O)N(C)C)n2)cc1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cc(CN2CC[NH+](Cc3noc(C)n3)CC2)c([N+](=O)[O-])cc1OC ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? N#CCSCC(=O)N1Cc2ccccc2C[C@@H]1C(=O)[O-] ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? OC[C@@H]1CCO[C@H]1c1ccc(OC(F)(F)F)cc1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COCCOc1ccc(CN2CCO[C@@H](C)[C@@H]2C)cc1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [6*]C(=O)/N=c1\[nH]c2ccc(S(C)(=O)=O)cc2s1 Fragment 2: [16*]c1ccccc1 ### Response: CS(=O)(=O)c1ccc2[nH]/c(=N\C(=O)c3ccccc3)sc2c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc(C)cc1Cl Fragment 2: [1*]C(=O)NCC[4*] ### Response: Cc1ccc(NC(=O)NCCNc2ccc(C)nn2)c(Cl)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Fc1cc(CN2CCC[C@H](CN3CCOCC3)C2)cc(C(F)(F)F)c1 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C2(c3ccc(NC(=O)CSc4[nH]ncn4)cc3)CC3CC(C2)CC1C3 ### Response: O=C(CSc1ncn[nH]1)Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccccc1Cn1c(CCCNC(=O)[C@@H]2CCCO2)nc2ccccc21 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [7*]Cc1cn([9*])c2ccccc12 Fragment 2: [7*]C1C(=O)N([10*])C(=S)N=C1[O-] ### Response: CCCn1cc(/C=C2/C(=O)N(c3cccc(OC)c3)C(=S)N=C2[O-])c2ccccc21
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(C)C(=O)C1CCN(C[C@H](C#N)CCC#N)CC1 ### Response: 5
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? NC(=O)[C@@H]1Cc2ccccc2CN1CC(=O)Nc1ccc2c(c1)OCCO2 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCN(Cc1cccs1)C[C@@H](CS)c1ccccc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cccs1 Fragment 2: [4*]Cc1nnc([14*])o1 ### Response: CC1(C)C[NH+](Cc2nnc(-c3cccs3)o2)CC[S@@]1=O
functional_group
### Instruction: Does the molecule contain a ether group? C[C@H]1CO[C@H]([C@]2(C)OC[C@H](C)O2)O1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(N2CC[NH+](Cc3cc4c(cc3O)CCC4)CC2)cc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ketone group? CC(=O)N1CCC(C(=O)Nc2sc(C)c(-c3ccccc3)c2C#N)CC1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cccc(OC)c1 Fragment 2: [6*]C(=O)[O-] ### Response: C[NH2+][C@@]1(C(=O)[O-])CCC[C@H](Oc2cccc(OC)c2)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [10*]N1CCN([10*])C1=O Fragment 2: [16*]c1cccc(Cl)c1 ### Response: O=C(CN1CCN(c2cccc(Cl)c2)C1=O)Nc1nc(-c2cccnc2)cs1
functional_group
### Instruction: Does the molecule contain a ether group? CCC(CC)CNC(=O)c1cccc(-c2noc(C3CC3)n2)c1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(=O)c1c(-c2ccccc2)cn2ccccc12 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1nc[nH]c1[14*] Fragment 2: [16*]c1ccccc1 ### Response: Cc1cccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2nc[nH]c2-c2cccnc2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)N[C@H](CC(C)C)C(=O)Nc1ccc(C(C)=O)c(C)c1 ### Response: 5
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a ketone group? Cc1nc(Cc2ccccc2)sc1C(=O)N1CCC[C@@H]1c1ccncc1 ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)NC(=O)c1cccc(NC(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)c1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc(OC)c(Cl)c1 Fragment 2: [1*]C(=O)CC[8*] ### Response: COc1ccc(NC(=O)CCn2cnc3c([nH]c4ccc(C)cc43)c2=O)cc1Cl
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(C)=O Fragment 2: [8*]Cc1csc([14*])n1 ### Response: CC(=O)N(c1ccc(F)cc1)c1nc(Cn2cnc([N+](=O)[O-])c2)cs1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCn1c(=O)n(CC)c2cc(N3CCCCC3)c(NC(=O)Nc3cc(C)ccc3C)cc21 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1C[C@H](C)CN(C(=O)c2n[nH]c3c2CS(=O)(=O)CC3)C1 ### Response: 1
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
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(c1[nH]nc(C2CC2)c1Cl)N1CCC[C@H]2CCC[C@H]21 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cc(Cl)cc(Cl)c1 Fragment 2: [5*]Nc1ccc(C)c(O)c1 ### Response: Cc1ccc(NC(=O)C[C@H](O)c2cc(Cl)cc(Cl)c2)cc1O
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CC[NH+]([5*])[C@@H]([13*])C1 Fragment 2: [15*]C1CCCC1 ### Response: OCC[C@H]1CN(Cc2cccc(O)c2)CC[NH+]1C1CCCC1
functional_group
### Instruction: Does the molecule contain a halide group? COc1ccc(-c2nn(C[NH+]3CCc4cc(OC)c(OC)cc4C3)c(=S)[nH]2)cc1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC1=NN(c2ccc(C(=O)N3CC[NH+](Cc4ccco4)CC3)cc2)CC1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. O=S(CC(=O)Nc1cc(ccc1)F)(=O)c1n(CC(C)C)c(c(C)n1)C ### Response: Cc1nc(S(=O)(=O)CC(=O)Nc2cccc(F)c2)n(CC(C)C)c1C
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C/[NH+]=C(/NCc1oc2ccc(F)cc2c1C)N1CC[C@H]([NH+]2CCCC2)C1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(c(C(Nc2cccc(CS(=O)(N)=O)c2)=O)c(cc(C)c1)C)C ### Response: Cc1cc(C)c(C(=O)Nc2cccc(CS(N)(=O)=O)c2)c(C)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(C(=O)NC(=S)Nc2ccc(Br)cc2C(=O)[O-])cc1Br ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C(/C=C/C(Nc2c(C)cc(OC)cc2)=O)C1 ### Response: COc1ccc(NC(=O)/C=C/C2CC2)c(C)c1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. c1csc(-c2nc(C[NH2+]Cc3ccc(C4OCCO4)cc3)cs2)c1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a ether group? CCS(=O)(=O)NCC(=O)OCc1ccccc1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1cc([C@@H]2C3=C(COC3=O)Nc3[nH]nc(C)c32)ccc1OCc1ccccc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOC(=O)c1[nH]c(C)c(C(=O)/N=c2\[nH]c(C)c(C(=O)OCC)s2)c1C ### Response: 2
functional_group
### Instruction: Does the molecule contain a sulfonyl group? O=C(CSC1=NC(=O)[C@H](/C=C/c2ccccc2)N=N1)Nc1ccc(Cl)cc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1nc([14*])c(C)c[nH+]1 Fragment 2: [5*]N1CCC[C@H]([15*])C1 ### Response: Cc1c[nH+]c(N2CCC[C@H](c3cc(=O)[nH]cn3)C2)nc1N(C)C
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[4*] Fragment 2: [8*]C(F)(F)F ### Response: COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1C
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3S(=O)(=O)N3CCCC3)cc2n1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. n1(CCCNC(=O)N2[C@@]3(c4ccccc4)[C@@H](C2)CCCC3)cc[nH+]c1 ### Response: O=C(NCCCn1cc[nH+]c1)N1C[C@H]2CCCC[C@]21c1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC(CC)(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)[O-] ### Response: 5
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCn1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1=O ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@H](c1ccncc1)[NH+](C)CCn1cnc2ccccc2c1=O ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCSCc1ccnc(NCc2cnc3c(C)cccn23)c1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? C[C@@H]1[C@@H](C)C(=O)CC[NH+]1CCc1ccc(F)cc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a carboxyl group? Cc1nn(-c2ccccc2)cc1C[NH+]1CCC[C@H](OCc2ccccn2)C1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. S(=O)(=O)(N[C@H](CC)C(=O)OC)c1cc(c(nc1)Cl)C ### Response: CC[C@@H](NS(=O)(=O)c1cnc(Cl)c(C)c1)C(=O)OC
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(-n2nc(CNc3cc(ccc3-n3ncc(C)c3)C)nc2)cccc1 ### Response: Cc1ccc(-n2cc(C)cn2)c(NCc2ncn(-c3ccccc3)n2)c1
functional_group
### Instruction: Does the molecule contain a halide group? Cc1cccc(C2=CCN(C(=O)c3sccc3OC(F)F)CC2)c1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc(C(=O)NCCCc2sc3ccccc3n2)nc1F ### Response: O=C(NCCCc1nc2ccccc2s1)c1cccc(F)n1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc2nc([C@@H](C)Cl)n(C3CCOCC3)c2c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cccc(c1)C(c1ccccc1)C(=O)Nc1cc2COCc2cc1 ### Response: O=C(Nc1ccc2c(c1)COC2)C(c1ccccc1)c1ccccc1
functional_group
### Instruction: Does the molecule contain a ether group? CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[NH2+][C@@]1(C(=O)[O-])CC[C@@H](N(C)Cc2[nH+]ccn2C)C1 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(Br)cc(c(O)c1)NC([C@@H]1O[C@@H](CC1)C[NH3+])=O ### Response: [NH3+]C[C@@H]1CC[C@H](C(=O)Nc2cc(Br)ccc2O)O1
canonicalization
### Instruction: Canonicalize the following SMILES string. n1cc([C@H](C[C@@H]2CCCc3c2cccc3)O)c(n1C)C ### Response: Cc1c([C@@H](O)C[C@@H]2CCCc3ccccc32)cnn1C
functional_group
### Instruction: Does the molecule contain a sulfonyl group? CC[C@@H]1CCCCN1C(=O)Nc1ccc(C(N)=O)c(F)c1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1nc(S[C@@H](C)c2c(F)cccc2F)n(C)c1 ### Response: C[C@H](Sc1nccn1C)c1c(F)cccc1F
canonicalization
### Instruction: Canonicalize the following SMILES string. O(CC)C(=O)N1CCN(CC1)C(=O)c1c(c2N(CCS(=O)(c2c(F)c1F)=O)CCCOC)F ### Response: CCOC(=O)N1CCN(C(=O)c2c(F)c(F)c3c(c2F)N(CCCOC)CCS3(=O)=O)CC1
functional_group
### Instruction: Does the molecule contain a ether group? C[C@@H](NC(=O)c1n[nH]c2c1CS(=O)(=O)CC2)c1ccccc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccccc1Cl Fragment 2: [15*][C@@H]1CCOC2(CCC2)C1 ### Response: O[C@@H](Cc1ccccc1Cl)[C@@H]1CCOC2(CCC2)C1
functional_group
### Instruction: Does the molecule contain a carboxyl group? COC(=O)c1cccc2c1N[C@H](c1ccccc1OC)[C@@H]1CC=C[C@H]21 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c(c([N+](=O)[O-])ccc1)N[C@@H](c1cc(F)c(cc1)-n1cc(cn1)C)C ### Response: Cc1cnn(-c2ccc([C@@H](C)Nc3ncccc3[N+](=O)[O-])cc2F)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1n[nH]c([14*])n1 Fragment 2: [8*]C(O)O ### Response: OC(O)c1n[nH]c(C(O)O)n1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C(=O)N2CCCN(C(=O)OC(C)(C)C)CC2)n(C)n1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@H](C(N2CCOCC2)=O)CC(=O)N1c1ccc(NC(C)=O)cc1 ### Response: CC(=O)Nc1ccc(N2C[C@H](C(=O)N3CCOCC3)CC2=O)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@@H](C(C)C)N(CCC1)c1nn2c(C)nnc2cc1 ### Response: Cc1nnc2ccc(N3CCCC[C@H]3C(C)C)nn12
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCn1c([C@@H](C)[NH2+]CCn2cnnc2C2CC2)nc2ccccc21 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c(cc(n1CC(NC1CCCCC1)=O)C)[N+]([O-])=O ### Response: Cc1cc([N+](=O)[O-])nn1CC(=O)NC1CCCCC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(OCC(=O)Nc2cccc3nsnc23)cc1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@H]1C=C[C@@H]([NH3+])C1 Fragment 2: [5*]N1CCO[C@@H](C)C1 ### Response: C[C@H]1CN(C[C@H]2C=C[C@@H]([NH3+])C2)CCO1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(Nc1ccc(C(=O)N(C)C)cc1)(CN[C@H](c1ccccc1)c1sccc1)=O ### Response: CN(C)C(=O)c1ccc(NC(=O)CN[C@H](c2ccccc2)c2cccs2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccnc(O[3*])c1 Fragment 2: [3*]OC1CCC1 ### Response: CC(C)(CNC(=O)c1ccnc(OC2CCC2)c1)N1CCS(=O)CC1
functional_group
### Instruction: Does the molecule contain a ketone group? COc1ccc(CCNC(=O)c2cc(C)n(C3CC3)c2C)cc1OC ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCN(Cc1cccc(C)n1)c1ccccc1CC[NH3+] ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(cccc1)[C@H]1CN([C@H](CO1)C)C(OC)=O ### Response: COC(=O)N1C[C@H](c2ccccc2)OC[C@@H]1C
functional_group
### Instruction: Does the molecule contain a sulfonyl group? COc1cc(CNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)ccn1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? N#Cc1c(Cl)cccc1OCc1ccccc1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CCCN(CC1)C(=O)[C@@H](C)N1CC[NH+](CC1)C ### Response: C[C@H](C(=O)N1CCCCCC1)N1CC[NH+](C)CC1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1csc(NC(=O)CS[C@@H]2N=N[C@H](c3ccoc3C)O2)n1 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc([C@@H]([NH2+][C@H](C)c2ccccn2)c2ccccc2Cl)cc1 ### Response: 3