task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCCC[C@@H](C)[NH2+]C[C@H]1CSc2ccccc21
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]([4*])C
Fragment 2: [9*]n1nnnc1S[11*]
### Response:
C[C@@H](Sc1nnnn1-c1ccc(Cl)cc1)C(=O)NCC(=O)Nc1ccc(F)c(F)c1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccc(N[5*])c1
Fragment 2: [1*]C(=O)[C@@H]1CCCO1
### Response:
O=C(Nc1cccc(CNc2ccc(Cl)cn2)c1)[C@@H]1CCCO1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)N(C)S(=O)(=O)c1cccc(C(=O)Nc2cnn(C(C)(C)C)c2)c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nccs1
Fragment 2: [3*]OCC
### Response:
CCO[C@H]1C[C@@H](Nc2nccs2)C12CCCCC2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH+](C)C1([C@@H](N)c2cnccn2)CCCCCC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@]2(CCO1)CN(C1CC[NH+](CC1)Cc1cccnc1)C(CC2)=O
### Response:
O=C1CC[C@]2(CCOC2)CN1C1CC[NH+](Cc2cccnc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](O)C(=O)N1CCN(CC(C)(C)S(C)(=O)=O)CC1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc2nc(SCc3nnc(-c4cccs4)o3)[nH]c2c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH+]1CCN(C(=O)Nc2ccccc2OC(F)(F)F)[C@H](c2ccccc2)C1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
s1ccc(c1S(=O)(=O)N(C)CC(O)(C)C)Br
### Response:
CN(CC(C)(C)O)S(=O)(=O)c1sccc1Br |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H]([C@@H]([NH2+]C)C(OC)OC)C[C@]2(OC1)CCOC2
### Response:
C[NH2+][C@@H](C(OC)OC)[C@H]1CCO[C@]2(CCOC2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[NH+]1CCC[C@H](CNC(=O)c2cc(C3CCCCC3)no2)C1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C
Fragment 2: [1*]C(=O)c1cc(F)cc2[nH]cnc12
### Response:
CN(C)c1ccc(CNC(=O)c2cc(F)cc3[nH]cnc23)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS[C@@H](C)c1cccc(NC(=O)NCCc2sc(C)nc2C)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]C(C)C
Fragment 2: [4*][C@@H](C)c1nc([14*])cs1
### Response:
CC(C)=CCC[C@H](C)[NH2+][C@@H](C)c1nc(-c2ccncc2)cs1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccnc(C[C@@H](C)N(C)C(=O)c2ccc(C)c(NC(=O)C3CC3)c2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2OCC(C(=O)NCc3c(CO)cccc3)=Cc12
### Response:
O=C(NCc1ccccc1CO)C1=Cc2ccccc2OC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)C[C@@H](C)NC(=O)C(F)(F)c1ccccc1
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(F)cc2c(NCCCOCC(F)(F)F)c(C#N)cnc12
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccnc2c1nc(CCl)n2-c1ccsc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(Cl)c(n(nc1C(=O)N1C[C@@H]2CC[C@@H]([NH+](C2)CC2CCC2)C1)C)C
### Response:
Cc1c(Cl)c(C(=O)N2C[C@@H]3CC[C@H](C2)[NH+](CC2CCC2)C3)nn1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(CC1CC[NH+](C)CC1)C(=O)NCC(=O)N1CCc2ccccc2C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@H]([NH+]1CCCC1)c1ccccc1OC)NC(=O)Cc1c[nH]c2c1cccc2
### Response:
COc1ccccc1[C@H](CNC(=O)Cc1c[nH]c2ccccc12)[NH+]1CCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](NC(=O)N(C)Cc1cccc2ccccc12)[C@@H]1CCCO1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(O)(CC)CNC(=O)c1cccc(SCC#N)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)NC(=O)C[NH2+][C@H](C)c1c(C)noc1C
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C(=O)Nc2cccc3c2C(=O)N(c2ccccc2)C3=O)cc1[N+](=O)[O-]
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNS(=O)(=O)[C@H]1CCN(CN2C(=O)C[C@H]2c2ccccc2)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C#CCOc1ccccc1C[NH+](C)CC(=O)Nc1c(C)nn(C)c1C
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]([4*])c1cccc(F)c1
Fragment 2: [5*]NC[C@@H]1CCS(=O)(=O)C1
### Response:
C[NH+](C)[C@@H](CNC(=O)NC[C@@H]1CCS(=O)(=O)C1)c1cccc(F)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCN(CC(C)(C)C[NH3+])[C@H]1CCCc2ccccc21
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCC(NC(=O)c2cc3CCSc3s2)CC1
### Response:
O=C(NC1CCCCCC1)c1cc2c(s1)SCC2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccc(C(=O)CCC(=O)N2C[C@@H](C)OC[C@@H]2C)cc1F
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N([C@]1(C[C@@H](CC1)n1ncc(c1)C)C(=O)OC)CC
### Response:
CCN[C@]1(C(=O)OC)CC[C@@H](n2cc(C)cn2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)onc(c1Cc1sc2nnc(-c3ccsc3)n2n1)C
### Response:
Cc1noc(C)c1Cc1nn2c(-c3ccsc3)nnc2s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CCCCC1
Fragment 2: [1*]C(=O)CCN[5*]
### Response:
O=C(CCNC(=O)C1=Cc2cc(F)ccc2OC1)NC1CCCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc2ccccc2c1
Fragment 2: [12*]S(C)(=O)=O
### Response:
CS(=O)(=O)N1CCC(C(=O)Nc2ccc3ccccc3c2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)[C@@H]1CCc2ccccc21
Fragment 2: [12*]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F
### Response:
CN([C@@H]1CCc2ccccc21)S(=O)(=O)c1ccc([N+](=O)[O-])cc1F |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)[C@H]1CC[C@@H]([NH3+])[C@H](Cc2ccc([N+](=O)[O-])c(F)c2)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1cccc2ncccc12)Nc1c(Cl)cc2OCCOc2c1
### Response:
O=C(Nc1cc2c(cc1Cl)OCCO2)c1cccc2ncccc12 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C(=O)N2CCN(C[C@@H](C)O)CC2)cc1S(C)(=O)=O
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1cccc(C(=O)N[C@@H](C)C(=O)N2CC[C@@H](OCCC(C)C)C2)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(CCNC(CNC(=O)c2cc(c(F)cc2)F)=O)c(C)nc2ccccc12
### Response:
Cc1nc2ccccc2n1CCNC(=O)CNC(=O)c1ccc(F)c(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CCCCCC1=O)CCCNC(=O)Nc1c(cc(C#C)cc1F)F
### Response:
C#Cc1cc(F)c(NC(=O)NCCCN2CCCCCC2=O)c(F)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C1N[C@H](c2cccc(Oc3ccccc3)c2)Oc2ccccc21
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1c2ccccc2[C@@H](C(N)=O)C[C@@H]1C
Fragment 2: [4*]Cc1cc(=O)oc2cc(C)ccc12
### Response:
Cc1ccc2c(CN3c4ccccc4[C@@H](C(N)=O)C[C@@H]3C)cc(=O)oc2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])C1CCCCC1
Fragment 2: [4*]Cc1nc([14*])no1
### Response:
COc1ccc(-c2noc(CN(C(=O)c3ccc(C)c([N+](=O)[O-])c3)C3CCCCC3)n2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)([O-])c1ccc(Cl)c2cccnc12
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CO)ncoc1C[C@@H]1OCCC1
### Response:
OCc1ncoc1C[C@H]1CCCO1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ncnc(N2C[C@H]([C@@H](C2)C)C)c1N)OC(C)C
### Response:
CC(C)Oc1ncnc(N2C[C@@H](C)[C@H](C)C2)c1N |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(NC(=O)CCc2cnn(C)c2C)cc1S(C)(=O)=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCn1ccnc(NCCN(C)C(=O)OC(C)(C)C)c1=O
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCCNC(=O)CCc1c(C)nc2c3ccccc3nn2c1C
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N1CCN(c2[nH+]cccc2)CC1)(CC[C@H]1CCCN(C(C2CCC(N(N=2)C)=O)=O)C1)=O
### Response:
CN1N=C(C(=O)N2CCC[C@H](CCC(=O)N3CCN(c4cccc[nH+]4)CC3)C2)CCC1=O |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCOc1ccccc1C(=O)NCCS(=O)(=O)/N=c1/cccc[nH]1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(S(=O)(=O)/N=C(\[O-])[C@H]2C[C@H]2c2cnn(C)c2)s1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1c(SCC(=O)N2CCN(c3cccc[nH+]3)CC2)nnc1-c1ccccc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1S(=O)(=O)N1CCC2(CC1)OCCN2S(=O)(=O)c1ccccc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccsc1C(=O)N1C[C@H](C)C[C@H]([NH3+])C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCn1c(-c2cccc(C)c2)nn(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c1=S
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C[C@@H](NC(=O)Cc1ccc(-n2cccc2)cc1)c1ccccc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2nnc(S[C@@H](C)C(=O)Nc3cccc4ccccc34)o2)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(CNC(=O)N[C@@](C)(CO)C2CC2)cc1OC
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)C[S@@](=O)Cc1nc(-c2ccccc2)no1)c1ccccc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Oc1cccc(-c2nnn[n-]2)c1O
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(F)cc(F)c(cc1)C(=O)/C=C/c1cc(c(cc1)OCC(=O)[O-])[N+]([O-])=O
### Response:
O=C([O-])COc1ccc(/C=C/C(=O)c2ccc(F)cc2F)cc1[N+](=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[C@H](C)[NH3+]
Fragment 2: [14*]c1nc(CC)no1
### Response:
CCc1noc(C[C@H](C)[NH3+])n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(Nc1ccccc1N)=C1C(=O)CC(C)(C)CC1=O
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(Cc1ccccc1NC(=O)C(=O)N[C@@H]1CCCC[C@@H]1C)C(C)=O
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+][C@@H](CCc1ccccc1)c1cscc1Br
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@H](NS(=O)(=O)/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1noc([C@@H]2CCCN(CC#N)C2)n1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@@H](CC)NC(=O)CNC(c1ccc(c(c1)C)C)=O
### Response:
CC[C@H](C)NC(=O)CNC(=O)c1ccc(C)c(C)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(CCC(=O)NC2CC2)c(=O)n2nc(-c3ccccc3)nc2n1Cc1ccccc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C([O-])CS(=O)(=O)N1CCC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]1CCCC[NH+]1[5*]
Fragment 2: [5*]N1CCOCC1
### Response:
O=C1[C@H]([NH+]2CCCC[C@@H]2CN2CCOCC2)CCN1C1CC1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C#Cc1cccc(NC(=O)N[C@@H]2CCS(=O)(=O)C2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CC[NH2+]C[C@@]1(c2ccc(C)c(C)c2)CCC[C@H]1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC(=O)n1nc(SC)c(S(=O)(=O)c2ccccc2)c1N
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O=C(NC1CCCC1)[C@@H](c1ccccc1F)N(Cc1ccccc1Cl)C(=O)c1ccco1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC[C@@H](NC(C(Nc2cccnc2Cl)=O)=O)[C@@H]1n1nccc1
### Response:
O=C(Nc1cccnc1Cl)C(=O)N[C@@H]1CCCC[C@H]1n1cccn1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(CNC(=O)c2nn(C)c3ccccc3c2=O)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1[C@H](N)c1nc(C(=O)[O-])c[nH]1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1C(=O)N(c2ccccc2Cl)CCN1C(=O)C1CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[NH+]1CCN(CCC(=O)N/N=C\c2cc3c(cc2[N+](=O)[O-])OCO3)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1)CC[C@@](C)(O)C1(C)CC1
### Response:
CC1([C@](C)(O)CCc2ccccc2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)c1ccc(NC(=O)NC2(C(F)(F)F)Oc3ccccc3O2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1ccccc1)Nc1cccc(C(=O)Nc2ccccc2C(=O)[O-])c1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cccc(C(=O)N2CCC3=c4ccccc4=[NH+][C@@H]3[C@H]2c2ccc(Cl)cc2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1(C)CC(=O)C2=CN[C@@H]3CCCC[C@H]3N=C2C1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
O=S(=O)(CCO)[N-]c1cnc(Br)cn1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C/C(=C1/SC(N2CCCC2)=NC1=O)c1ccc(Cl)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)NC
Fragment 2: [1*]C(=O)CN[5*]
### Response:
CNC(=O)NCC(=O)N(C)C1C2CC3CC(C2)CC1C3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1CC)[C@H]1Nc2nc(N)nn2[C@H](C1)c1cccc(C)c1
### Response:
CCc1ccc([C@@H]2C[C@H](c3cccc(C)c3)n3nc(N)nc3N2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(c1cc2c(ccn2CCOC)cc1)(Nc1ccc(OC)nc1)=O
### Response:
COCCn1ccc2ccc(C(=O)Nc3ccc(OC)nc3)cc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Brc1ccc(N2[C@@H](c3cc[nH+]cc3)NN[C@H]2SCc2nc3ccccc3[nH]2)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@H]1CC[NH2+]C1
Fragment 2: [14*]c1nn(C)c2ncccc12
### Response:
Cn1nc([C@H]2CC[NH2+]C2)c2cccnc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@]1(C)CCCO1
Fragment 2: [14*]c1noc([14*])n1
### Response:
Cc1ccccc1-c1noc([C@@H](C)NC(=O)[C@@]2(C)CCCO2)n1 |
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