task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCN(C(=O)CN1CCN(C(=O)C(=O)N2CCCC2)CC1)C1CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CN2CCC[C@@H]([NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)C2)s1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCS(=O)(=O)c1ccc(C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)[C@@H](C)[C@H](C)[NH2+]CC1CCCCC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1/C(=C\c2cc3ccccc3o2)SC(=S)N1c1ccc(F)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ncsc1C(=O)N1CCC[C@H]1c1nc2c(c(C)[nH+]1)CCCN2CC1CCCCC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@@H](NC(=O)CSc2ccncc2)c2nccn2C)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1cnc2ccccc2n1)c1ccc(F)c(COCC2CC2)c1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cn1cc(Br)c(C(=O)NCc2ccc(F)cc2)n1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1ccc(COc2ccc(-c3ccnc4nc(-c5cccnc5)nn34)cc2)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCCCC1CCC(C(=O)NC2CC2)CC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
FC1(F)O[C@H]2C=CC=C[C@@H]2OC1(F)F
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4ccc(SC)cc4)C3)CC2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C(=O)CO/N=C(/N)C2CCCC2)c(C)n1-c1nccs1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(CC(=O)N1CCCN(Cc2cnc(nc2)-c2ccccn2)CC1)C
### Response:
COCC(=O)N1CCCN(Cc2cnc(-c3ccccn3)nc2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccs1)CNC(NCC(C)(CCO)C)=O
### Response:
CC(C)(CCO)CNC(=O)NCc1cccs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN(c1ccc(cc1[N+](=O)[O-])C(NCCNS(=O)(=O)C)=O)C
### Response:
CN(C)c1ccc(C(=O)NCCNS(C)(=O)=O)cc1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1cccc(NC(=O)N2CCC[C@H]2c2ccc3c(c2)OCO3)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1[nH]c2nc[n+](NC(c3c(Cl)cnn3C)=O)c(c2c1)N
### Response:
Cn1ncc(Cl)c1C(=O)N[n+]1cnc2[nH]ncc2c1N |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC(=C)C
Fragment 2: [1*]C(=O)C(C)(C)C
### Response:
C=C(C)C[NH+]1CCCN(C(=O)C(C)(C)C)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[C@H]2CCCC[C@H]21
Fragment 2: [1*]C(=O)CC[4*]
### Response:
Cc1n[nH]c(SCCC(=O)N2CC[C@H]3CCCC[C@H]32)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](C)[NH+](CC1)[C@@H]1CCCC(C1)=O
### Response:
C[C@H]1CCC[NH+]1[C@@H]1CCCC(=O)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(NC(=O)CSc2ncnc3c(-c4ccc(F)cc4)nsc23)c1C
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [16*]c1cccc(F)c1
### Response:
O=C(C[NH+]1CCC[C@H]1c1cccc(F)c1)NC1CCOCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cnc(SC[C@@H]2CCCO2)nc1[C@@H]1CCCN(C(=O)c2cccc(C(F)(F)F)c2)C1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCCNC(=O)Cc1ccc2ccccc2c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC1=N[C@@H](c2ccco2)n2c(nc(=O)c3ccccc32)N1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(OCC(F)(F)F)ccc1COc1ccccc1C(N)=O
### Response:
NC(=O)c1ccccc1OCc1ccc(OCC(F)(F)F)cc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC1(C)[C@H]2CC[C@]1(C)c1nc3ccccc3n1C2=O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1nnc(NC(=O)Cc2ccc(-n3cccn3)cc2)s1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCC(CC)[C@H](CNC(=O)c1ccc2[nH]cnc2c1)N1CCOCC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [16*]c1ccc(F)c(F)c1
### Response:
COCCNC(=O)CCc1ccc(F)c(F)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)c1noc(CCC(=O)NC[C@@H](O)c2ccc(F)cc2)n1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#CCCN(C(=O)CSc1cc(C#N)ccn1)c1cccc(Cl)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H]1CCCCN1C(=S)Nc1ccccc1C(C)C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Clc1ccc2c(c1)[C@H]1CC(c3ccco3)=NN1[C@@H](c1cccs1)O2
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)[C@@H](C)[C@@H](C)[NH2+]CC1(O)CCC(C)(C)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NS(=O)(=O)c1ccc([14*])o1
Fragment 2: [4*]CCC1=CCCCC1
### Response:
O=c1ccc(-c2ccc(S(=O)(=O)NCCC3=CCCCC3)o2)n[nH]1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCC(C)(C)NC(=O)N[C@H](CS(C)(=O)=O)c1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ncsc1CNc1ccccc1OCC(F)F
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CC[C@H](C)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(N)=O
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1nncn1[9*]
Fragment 2: [5*]NCc1nncn1[9*]
### Response:
O=C(NCc1nncn1C1CC1)Nc1cccc(Cl)c1F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](OC(=O)c1ccccc1)C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
COc1ccccc1[C@@H]1CCCN1C(=O)Cc1c[nH]c2cc(F)ccc12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(C(=O)N2C[C@H](CC2)COCC)cn(-c2cccc([N+]([O-])=O)c2)n1
### Response:
CCOC[C@H]1CCN(C(=O)c2cn(-c3cccc([N+](=O)[O-])c3)nn2)C1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(C)c1cc(Br)ccc1OCC(=O)Nc1ccc(C(=O)N2CCOCC2)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[NH+]1CCN(c2cc(N3CCN(S(=O)(=O)c4ccc(F)c(F)c4)CC3)ncn2)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([10*])C(=O)C1
Fragment 2: [16*]c1ccccc1
### Response:
COCCN1CCN([C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)CC1=O |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1nc(-c2ccc(NC(=O)Nc3ccc4nsnc4c3)cc2)cs1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)CSc1cc(Cl)ccc1Cl
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCCCn1nc(C(=O)N2CC[C@H](O)C2)c2ccccc2c1=O
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1NCC[NH+](C/C=C/c2ccccc2)[C@@H]1CC(=O)N1CCCCO1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1F
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N/N=C1\CCCc2ccccc21)c1cccc(Cl)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN(C(=O)C[NH+]1CCCN(c2c(C)c(nc3ncnn23)C)CC1)C
### Response:
Cc1nc2ncnn2c(N2CCC[NH+](CC(=O)N(C)C)CC2)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@]1(c2cc(OC)ccc2OC)CCC[NH2+]1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cccc(C(=O)NCC(=O)OCC(=O)N(C)C2CCCCC2)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC[C@H]1[C@@H](C#N)c1ccccc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCO[C@H]1C[C@H](NC(=O)N(CCO)C2CC2)C12CCCC2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H]1C[NH+](Cc2ccccc2)CC[C@@H]1N(C)Cc1cccnc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1[16*]
Fragment 2: [16*]c1ccccc1F
### Response:
OCCOc1ccccc1C[NH+]1CCc2onc(-c3ccccc3F)c2C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(Nc2cc3c(OCCO3)cc2[C@@H](O)CCC)=O)occc1
### Response:
CCC[C@H](O)c1cc2c(cc1NC(=O)c1ccco1)OCCO2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1cc([C@@H](N)[C@H]2C[NH+]3CCN2CC3)c(OC)cc1
### Response:
COc1ccc(OC)c([C@@H](N)[C@H]2C[NH+]3CCN2CC3)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCOC(=O)CNc1cc(C)cc(F)c1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cccc(NC(=O)CSc2nnc(C3CCCCC3)n2-n2cccc2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(S(=O)(=O)NCc2ccc3c(c2)OCO3)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[NH+]1C[C@H](N[C@@H]2CCN(c3c(F)cccc3F)C2)[C@@H](C)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSc1ccc(C(F)(F)F)cn1)NCc1ccc(F)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H](NC(=O)c1cnn(-c2ccncc2)c1C)c1ccc(C)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@H](SCC(=O)Nc1nnc(C2CC2)s1)c1nc2ccccc2[nH]1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCC[NH+](C1CCC([NH3+])CC1)[C@H]1CCOC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccn(CCNS(=O)(=O)c2ccc3c(c2)C[C@H](NC(=O)C2CCCC2)C3)n1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCCC4)c23)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1nnc(CS[C@@H](C)c2ccccc2)n1C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Nc1c(cccc1)CN(C(N1CCCCC1)=O)C
### Response:
CN(Cc1ccccc1N)C(=O)N1CCCCC1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCN(CC)C(=O)c1ccc(NC(=O)N2CCCC2(C)C)cc1Cl
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([N+](=O)[O-])sc(n1)NC(c1ccc(NC(=O)C(CC)CC)cc1)=O
### Response:
CCC(CC)C(=O)Nc1ccc(C(=O)Nc2ncc([N+](=O)[O-])s2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(C[NH2+][C@H](c2ccccc2)c2cccc(F)c2)cc1OC
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cc(=O)oc2cc(N/C=C(/C#N)c3nc(-c4ccc5c(c4)OCO5)cs3)ccc12
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(O)c(OC)cccc1/C=N/c1ccc(S(=O)(NC2CCCCC2)=O)cc1
### Response:
COc1cccc(/C=N/c2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](O)[C@H]1CCC[NH+]([C@@H](C)c2nnc(-c3cccc(Cl)c3)o2)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C(=O)N1CCN(C(=O)N2CCOCC2)CC1)n1cccn1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1csc([C@H](C)N2C[C@@H]3CCC[NH+]3C[C@@H]2C(C)C)n1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCc1nn(C)c(OC)c1CNC(=O)Cc1ccc(Cl)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cn(CC(=O)N2C[C@H](C(N)=O)CC[C@H]2C)c2ccccc12
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc2c(c1)N(C(=O)c1ccc(-n3ccnc3)nc1)C[C@@H](C)O2
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(CC1CC1)[C@H](C[NH3+])c1ccc(Br)c(C)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[NH2+][C@H](Cc1ccc([N+](=O)[O-])cc1)c1cc(C)c(Br)s1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CN(c2cc3c(cc2Br)C(=O)C(=O)N3)C[C@H](C)S1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)c(F)c1
Fragment 2: [5*]N1CCC(C#N)(SC)CC1
### Response:
CSC1(C#N)CCN(C(=O)Cc2ccc(F)c(F)c2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CC=C(C1)c1ccccc1Cl)C(=O)N[C@@H](COC)C1CC1
### Response:
COC[C@H](NC(=O)N1CC=C(c2ccccc2Cl)CC1)C1CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c([N+](=O)[O-])cc(cc1/C=N/NC(c1ccoc1C)=O)Br)[O-]
### Response:
Cc1occc1C(=O)N/N=C/c1cc(Br)cc([N+](=O)[O-])c1[O-] |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=c1ccc([N+](=O)[O-])cn1Cc1c(Cl)cccc1Cl
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N(C)c1ccccc1NC(=O)C(=O)NCCc1cc(C)cc(C)c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCC(c2sc(cn2)Br)C1
### Response:
Brc1cnc(C2CCCCC2)s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CN(C[C@@H](C(F)(F)F)Br)CC)nc(ccc1)C
### Response:
CCN(Cc1cccc(C)n1)C[C@H](Br)C(F)(F)F |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
C[C@H](OC(=O)c1ccc(N2C(=O)CCC2=O)cc1)C(=O)N1CCc2ccccc21
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [1*]C(=O)c1ccccc1F
### Response:
O=C(OCC(=O)N1CCOCC1)c1ccccc1F |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Oc1c(cccc1)NC(C[C@@H]1CSc2n1c(=O)c1cnn(-c3c(cc(cc3)C)C)c1n2)=O)C
### Response:
CCOc1ccccc1NC(=O)C[C@@H]1CSc2nc3c(cnn3-c3ccc(C)cc3C)c(=O)n21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1ccc([16*])cc1
Fragment 2: [8*]C(F)(F)F
### Response:
Cc1noc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 |
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