task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(OC)c([C@@H](N)[C@H]2C[NH+]3CCN2CC3)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1nn(CC(=O)N[C@H]2C[NH+]3CCC2CC3)c(C)c1N
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(CN(C)C(=O)NC2CC[NH+](CCN(C)C)CC2)cc1F
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1cncc1C(=O)N1CCc2[nH]nc(-c3ccc(-c4ccccc4)cc3)c2C1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C([7*])C#N
Fragment 2: [3*]OCCOC
### Response:
COCCOC(=O)/C(C#N)=C\c1cc(C)c(O)c(C)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc2c(c1)[C@H]([NH2+]C[C@@](C)(O)C[NH+](C)C)CC2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1noc(C)c1C[NH2+]Cc1cc(C(N)=O)ccc1F
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)[C@@H]1C[C@@H](O)CN1c1nc(-c2ccccc2)nc2ccccc12
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCONC(=O)C1(c2cccc(Cl)c2)CCC1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(Nc1cc(c(cc1)OCC(=O)[O-])-c1sc2c(cccc2)n1)c1ccccc1C
### Response:
Cc1ccccc1C(=O)Nc1ccc(OCC(=O)[O-])c(-c2nc3ccccc3s2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(ccc1)Cl)[C@H](C(OCC)=O)Br
### Response:
CCOC(=O)[C@H](Br)c1cccc(Cl)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1ccc(C[NH2+]C[C@@H]2CCCN(c3ncccn3)C2)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN1CCC[C@@H]2C[NH+](Cc3cccc(-c4cccnc4)c3)CC[C@@H]21
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCS(=O)(=O)Nc1ccc(C2=NN(S(=O)(=O)c3ccccc3)[C@@H](c3ccc(C)cc3)C2)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[S@@](Cc1ncc2cnccn12)c1ccccc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](NC(=O)N(C)[C@@H]1CCc2ccccc21)c1cccc(S(N)(=O)=O)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]CC(=O)C1=C([O-])C(=O)N(CC)[C@H]1[13*]
Fragment 2: [7*]Cc1ccco1
### Response:
CCN1C(=O)C([O-])=C(C(=O)/C=C/c2ccco2)[C@@H]1c1ccc(C(C)C)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1c(COC(=O)c2nn(C)c(=O)c3ccccc23)nc2cc(S(=O)(=O)N(C)C)ccc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=[N+]([O-])c1ccc(C[NH+]2C[C@H](O)C[C@@H]2C2CCCCC2)o1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)N(C(=O)Cc1coc(-c2cccs2)n1)C1CCC1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(N)c(C)c1OC[C@@H]1CSc2ccccc21
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCS(=O)(=O)NCCNC(=O)Nc1cc(F)ccc1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1nn(C)c2c1[nH]c(=S)n2-c1cc(Cl)c(Cl)cc1Cl
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cn1cccc1/C=C1\SC(=O)N(CC(=O)Nc2ccc(Cl)cc2)C1=O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cccn1CC1CCN(CC1)C(Nc1cccc(c1)C(F)(F)F)=O
### Response:
O=C(Nc1cccc(C(F)(F)F)c1)N1CCC(Cn2cccn2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [3*]OCCC
### Response:
CCCOc1ccc(-c2nc(N)ccc2[N+](=O)[O-])cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c(-c2ccccc2)nc2ccccc2c1C(=O)OCC(=O)c1ccc[nH]1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nc2c(s1)c(C)nn2C
Fragment 2: [4*]C[C@@H]([4*])c1ccncc1
### Response:
Cc1nn(C)c2nc(NC[C@H](c3ccncc3)N3CCOCC3)sc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)N3CCc4ccccc43)c(=O)[nH]c2c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@H](C)NC(=O)C(=O)Nc1cccc(-c2nc(C3CC3)n[nH]2)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(Cl)c(N)c(Cl)c1
Fragment 2: [1*]C(=O)[C@@H]1CCCN([5*])C1
### Response:
NC(=O)N1CCC[C@@H](C(=O)Nc2cc(Cl)c(N)c(Cl)c2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc(C)cnc1C
Fragment 2: [4*]Cc1ccc2cccc(OC)c2n1
### Response:
COc1cccc2ccc(C[NH+]3CCN(c4nc(C)cnc4C)CC3)nc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1csc(Sc2ccc(NC(=O)[C@@H]3CC(=O)Nc4ccccc43)cc2)n1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(-c2ccc(C(=O)[O-])cn2)c(C)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)c1ccccc1NC(=O)CSc1nc2c(c(=O)n1C)S[C@H](C)C2
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CO[C@@]1(C)C[C@@H](NC(=O)c2cc(Cl)sc2Cl)C1(C)C
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
C[C@@H](N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1)c1ccncc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[8*]
Fragment 2: [9*]n1c(N)nc2cccnc21
### Response:
Nc1nc2cccnc2n1CCOc1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [5*]Nc1ncnc([14*])c1[N+](=O)[O-]
### Response:
CCOC(=O)[C@H]1CCCN(c2ncnc(Nc3cccc4ccc(C)nc34)c2[N+](=O)[O-])C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Nc1cc(CSc2ccc(C(F)(F)F)cn2)ccc1O
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(F)(F)F
Fragment 2: [16*]c1cccc(O)c1
### Response:
Oc1cccc(-c2ccc(C(F)(F)F)cc2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCn1c(=O)c2ccccc2n2c(=S)n(CN3CCc4sccc4[C@H]3C)nc12
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc2c(=O)cc(C(=O)N(Cc3ccccc3)c3ccccn3)oc2c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1ccc(CN(C(c2[nH]cc(c2)Br)=O)C)o1
### Response:
Cc1ccc(CN(C)C(=O)c2cc(Br)c[nH]2)o1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCn1c2ccccc2c2cc(NC(=O)c3cccc(N4NC(=O)[C@@H]5CC=CC[C@H]5C4=O)c3)ccc21
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)(c1cc(Cl)c(Cl)s1)N1CCN(c2cc(C(F)(F)F)cc[nH+]2)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COC(=O)Cn1/c(=N\C(=O)Cc2ccc(OC)c(C)c2)sc2cc(S(C)(=O)=O)ccc21
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nn(C)c2c(=O)n([C@H]3CCCCNC3=O)cnc12
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCCC1CNC([C@H](Oc1c(C#N)cccc1)C)=O
### Response:
C[C@@H](Oc1ccccc1C#N)C(=O)NCC1CCCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [5*]N1CCC[C@H]1[13*]
### Response:
CC(C)(C)c1ccc(NC(=O)N2CCC[C@H]2c2nc(C3CC3)no2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1nc2n(n1)C[C@H]([NH2+]Cc1nc(-c3ccccn3)no1)CC2
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC([C@@H](NC(c2cc3c(OCOC3)cc2)=O)c2ccccc2)C1
### Response:
O=C(N[C@@H](c1ccccc1)C1CCC1)c1ccc2c(c1)COCO2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H](CO)CC(C)(C)C
Fragment 2: [16*]c1ccc(OC)cc1Cl
### Response:
COc1ccc(CC(=O)N[C@H](CO)CC(C)(C)C)c(Cl)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C=C
Fragment 2: [5*][NH+](C)C
### Response:
C=CC(=O)OCC(C)(C)C[NH+](C)C |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCSc1nnc2c(n1)O[C@@H](c1ccc(C#N)cc1)N(C(C)=O)c1ccc(C)cc1-2
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COC(=O)N1CCC[C@@H]([NH2+][C@@H](c2ccccc2C)C2CC2)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)c1cc(NC(=O)[C@H]2[C@@H](C(=O)[O-])[C@H]3C=C[C@@H]2C3)no1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccnc(NC(=O)[C@H](NC(=O)c2ccccc2C)C(C)C)c1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(-c2ccc(Cl)cc2)c(C)c1CCC[NH3+]
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1nncs1)N[C@@H]1CCC[C@H](C(F)(F)F)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COCCOc1ccc(NC(=O)Nc2cccc(C)c2)cc1F
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC1CCCCCC1)c1cc2c(s1)SCC2
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Nc1ccc(CSc2nncs2)cc1F
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Clc1cccc(-c2ccc(C[NH+]3CCC[C@@H](N4CCOCC4)C3)o2)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](Oc1ccc(C#N)cc1)C(=O)NNC(=O)CC1CCCCC1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](O/N=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)C(=O)Nc1ccc(F)c(F)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)c1ccc(N(CC(=O)NC2CC2)S(=O)(=O)c2ccccc2)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=O)[C@@H]1CCCN1C(=O)c1cnc2ccccc2n1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc2cc[nH]c2c1C
Fragment 2: [4*]Cc1ccccc1
### Response:
Cc1c(OCc2ccccc2)ccc2cc[nH]c12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cccc(Cl)c1)c1cc(-c2cccc(Cl)c2)no1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [12*]S(=O)(=O)c1cc(Cl)ccc1Cl
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
O=C(Cc1ccccc1O)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([5*])CC1
Fragment 2: [4*]Cc1cccc(OC)c1[16*]
### Response:
COc1cccc(CN2CCN(C(=O)[C@H]3C[C@H]3C)CC2)c1OC(F)F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC[NH2+][C@@H](c1ccc2c(c1)CCCO2)[C@]1(C)CCCO1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CN(C)C(=O)C[NH+]1CCCN(C(=O)CC[C@H]2CCCO2)CC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12nc(-c3ccc(NC(=O)c4ccc([S@@](C)=O)cc4)cc3)cn1ccs2
### Response:
C[S@@](=O)c1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1c(F)cccc1Cl
Fragment 2: [1*]C(C)=O
### Response:
CC(=O)N1[C@@H](c2c(F)cccc2Cl)SC[C@H]1C(=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
OC[C@@H]1CCCCN1c1ccncn1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ncc(C)cc1NCc1ccn(-c2ccccc2)n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
S=C(N/N=C/c1[nH]ncc1Br)Nc1ccccc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(N2CCC[C@@H](c3[nH+]ccn3Cc3ccccn3)C2)nn1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(Cn2c(=O)c3c(nc(NCCO)n3C)n(C)c2=O)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1ccc(C[NH+]2CCN(c3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cccc(C)c3)CC2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(S(N(CC(=O)[O-])c2cc(cc(c2)Cl)Cl)(=O)=O)c1)C
### Response:
Cc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(Cl)cc(Cl)c2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C(=O)CSc1nnc(-c2ccccc2F)n1C)[C@H]1CCCc2ccccc21
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(N1CCCCCC1)C[NH+]1CCC[C@H](C)C1
### Response:
C[C@H]1CCC[NH+](CC(=O)N2CCCCCC2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
NC(=O)[C@H]1COCCN1C[C@@H](O)COc1cc(Cl)ccc1Cl
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CCN2C[C@]34C=C[C@H](O3)[C@H](C(=O)N3CC(O)C3)[C@H]4C2=O)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Nc1c(cc(C)s1)[C@@H](c1c(cccc1)OC)N1CCOCC1)(=O)c1ccco1
### Response:
COc1ccccc1[C@H](c1cc(C)sc1NC(=O)c1ccco1)N1CCOCC1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)n1nccc1NC(=O)NC[C@@H](O)c1ccc(Cl)c(F)c1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(Cl)c2ccccc2c1O
Fragment 2: [5*]Nc1cccnc1[14*]
### Response:
O=C(Nc1cccnc1-n1cncn1)c1cc(Cl)c2ccccc2c1O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1nc(C)c(C)s1
Fragment 2: [14*]c1nc(C)c(C)s1
### Response:
Cc1nc(Cn2ccc([C@H]([NH3+])C(C)C)c2)sc1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(CCn2cnc3sc4c(c3c2=O)CC[C@@H](NCc2cccc(F)c2)C4)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C/C=C(\C=C\C(=O)N[C@@H](COC)C(N)=O)CC
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [1*]C(=O)c1cccc([N+](=O)[O-])c1
### Response:
O=C(NC[C@](O)(c1cccs1)C1CC1)c1cccc([N+](=O)[O-])c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nccn(C)c1=O
Fragment 2: [5*]Nc1nccn(C)c1=O
### Response:
Cc1ccnc(-c2ccc(Nc3nccn(C)c3=O)cc2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1c(c(ccc1)NC(=O)NC(CN1S(c2c(cccc2)C1=O)(=O)=O)=O)C
### Response:
Cc1cccc(NC(=O)NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@@H](C)N(C)C(=O)N[C@H]2CC[NH+](CC3CC3)C2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1ccc(Cl)cc1)N1CCN(CC(F)(F)F)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C)c(S(=O)(=O)N2CCN([C@H](C)c3nc(N)nc(Nc4ccccc4)n3)CC2)c1
### Response:
4 |
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