task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(/C=C\Sc1nc2ccccc2o1)c1ccc(Cl)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](C(=O)c1ccc(F)cc1F)n1cnc2c1c(=O)n(C)c(=O)n2C
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@]12CN3CC[NH+](C[C@H](C3)[C@H]1O)C2
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(-c2nnc([C@H](C)OC(=O)c3cnn(-c4ccccc4)c3)o2)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(NC(c2c(c3c(ccc(c3)C)n(C)n2)=O)=O)c(cc1Cl)Cl
### Response:
Cc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Cl)cc1Cl)nn2C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](NC(=O)NCC1(C(=O)N(C)C)CCCC1)c1cccc([N+](=O)[O-])c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c2c(c1)OCC[C@H]2[NH2+][C@H]1CC(=O)N(C(C)(C)C)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Cc1ccon1)Nc1cccc(C(=O)c2ccccc2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCNC(=O)NC(=O)Cn1cnc2ccc(C)cc2c1=O
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=[N+]([O-])c1cc(C(F)(F)F)ccc1NCCCO
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COC(CN1C(=O)C(=O)c2cc(C(F)(F)F)ccc21)OC
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@@H]1CCCN(c2ncccn2)C1)c1ccc(-c2ccccc2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](CNS(=O)(=O)CCC(=O)[O-])c1ccccc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cccc(Cl)c1
Fragment 2: [16*]c1cccc(Cl)c1
### Response:
Cn1ccnc1C(=O)N1CCc2[nH]nc(COc3cccc(Cl)c3)c2C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [16*]c1cccc([N+](=O)[O-])c1
### Response:
C[C@@H](NC(=O)CCc1cccc([N+](=O)[O-])c1)[C@H]1CCCO1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CCC)(=O)Cn1ccnc1C#N
### Response:
CCCC(=O)Cn1ccnc1C#N |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=C(N/N=C/c1cccc(Cl)c1)c1ccc(CN2CCc3ccccc3C2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N[C@@H](C)C(C)C)(=O)COC(=O)c1c(F)cc(cc1)OC
### Response:
COc1ccc(C(=O)OCC(=O)N[C@@H](C)C(C)C)c(F)c1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CC(C)(C)[C@H](NC(=O)c1ccc(C#N)cn1)C(N)=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N[C@@H]1CC[C@H]([NH+](C)C)C1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCN1CC(=O)Nc2cc(C(=O)N[C@H]3CCO[C@@H]3c3ccccc3)ccc21
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC([4*])(C)C
Fragment 2: [4*]C(C)(C)CN[5*]
### Response:
C[C@H](NC(=O)NCC(C)(C)[NH+](C)C)c1ccc(C(F)(F)F)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(c1N1C(=O)[C@@H](CC1)N[C@H](c1ccc([S@@](C)=O)cc1)C)F
### Response:
C[C@H](N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc([S@@](C)=O)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)c(ccc(c1)N1N=C(/C(C1=O)=C/c1c([O-])[nH]c(=S)[nH]c1=O)C)C
### Response:
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=C\c1c([O-])[nH]c(=S)[nH]c1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CCOc1cccc(c1)NCc1ccc(CC(C)C)cc1
### Response:
CCOc1cccc(NCc2ccc(CC(C)C)cc2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1ccccc1Cl
Fragment 2: [5*][NH2+]CC
### Response:
CC[NH2+][C@H](CSc1ccccc1Cl)Cc1nccn1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([C@@H](C)N(C)C(Nc2cccc(c2)CC[NH+]2CCCC2)=O)nccc1
### Response:
C[C@H](c1ccccn1)N(C)C(=O)Nc1cccc(CC[NH+]2CCCC2)c1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Nc1ncc(C[NH+]2CCC[C@@H](CO)C2)s1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(C(=O)NCCc2nc3ccc(F)cc3[nH]2)ccc1F
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CO[C@H]1CCCC[C@H]1NC(=O)NC[C@H](c1cccc(F)c1)[NH+](C)C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H](C)C(=O)N1CCC[C@@H]1CC(C)=O
### Response:
4 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C([O-])CCCCC(=O)N1CCC(CO)CC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc(C)c2c1NC(=O)C[C@H]2c1ccccc1
Fragment 2: [14*]c1cnnc([14*])n1
### Response:
Cc1nn(-c2nncc(-c3ccc(Cl)cc3)n2)c2c1[C@H](c1ccccc1)CC(=O)N2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)c1ccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C(C)(NC(=O)c2ccc(-n3cccn3)cc2)C)cc2OCOc21
### Response:
CC(C)(NC(=O)c1ccc(-n2cccn2)cc1)c1ccc2c(c1)OCO2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O[C@@]1(C[NH2+]C2CCN(C3CCCCC3)CC2)CCOC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)C(=O)c1sc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)c(C(=O)OC)c1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CC(C(=O)NCCN2CCOCC2)C[C@H](C)O1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(CNC(=O)c1ccncc1)N/N=C1\C(=O)N(CCc2ccccc2)c2ccccc21
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC[C@H]1CC[C@H](Nc2nc(Br)cn3ccnc23)[C@@H]1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCn1cncn1)N1CCCCc2cc(Br)ccc21
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1CCC([15*])CC1
Fragment 2: [5*]Nc1ccc(C)cc1C
### Response:
Cc1ccc(NC(=O)C2CCC(C/N=C3\C(=O)C(=O)[C@H]3N3CCC(C)CC3)CC2)c(C)c1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
O=C(Nc1ccc(Cn2cncn2)cc1)c1ccc(-n2cc(Br)cn2)nn1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[C@@H]2CCCC[C@H]21
Fragment 2: [5*]Nc1ccc2c(c1)nc(C)n2C
### Response:
Cc1nc2cc(NC(=O)C(=O)N3CC[C@@H]4CCCC[C@H]43)ccc2n1C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1ccc2c(c1)N(Cc1ccccc1)C(=O)c1ccccc1S2(=O)=O)N1CCc2ccccc21
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O[C@H]1CCN(c2ccnc(N3CCc4[nH]c5ccc(Cl)cc5c4C3)n2)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@H]1CC[C@@](CO)([NH2+]C)C1
Fragment 2: [3*]Oc1ccccc1[16*]
### Response:
CC[C@@H](C)c1ccccc1O[C@H]1CC[C@@](CO)([NH2+]C)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(N2C(SCc3c(F)cccc3Cl)=N[C@@H]3CS(=O)(=O)C[C@@H]32)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CSc1nnc(-c2ccncc2)n1-c1ccccc1)Nc1cccc(N2CCCC2=O)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCOc1ccc(C[NH2+]Cc2nc3ccccc3n2C)cc1OC
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1cc(C)ccc1CNC(=O)Nc1cn(C)nc1CC
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]([NH2+]Cc1ccccn1)c1ccc(Cl)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2nc(sc12)-c1c2O[C@H](CNC([C@@H]3COCC3)=O)Cc2cc(c1)C
### Response:
Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)[C@H]1CCOC1)C2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cnc(CC)nc1
Fragment 2: [5*][NH+](C)C
### Response:
CCc1ncc(C[NH+]2CCC[C@H]2CN2Cc3ccccc3OC[C@@H]2C[NH+](C)C)cn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(CNC(=O)N1CCC(OC2CCCC2)CC1)c1ccncc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COCCOCC(=O)N[C@H]1CC[C@@H](SC)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C[C@H]1CC[C@H](N2CCN(C(=O)C(=O)N3CCOCC3)CC2)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(cc1)C)[C@@H](N(C)C(=O)NCc1ccc(C)cc1)C
### Response:
Cc1ccc(CNC(=O)N(C)[C@@H](C)c2ccc(C)cc2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCC[NH+](C)Cc1cc2c(cc1N)OCCO2
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Nc1ccc2scnc2c1)c1ccc2c(c1)OCO2
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)Sc1ccccc1C(=O)NCc1ccccn1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2c(-c3c(F)cccc3Cl)noc2C)c1C
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nn(C)c(C)c1-c1nn2c(C3CC3)nnc2s1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Fc1cnc2[nH]cc(I)c2c1I
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]Nc1ccc([16*])cc1
### Response:
NC(=O)c1ccc(NC(=O)CSc2ncccn2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C)[nH]nc(c1)[C@@H]1CCC[NH+](C1)C[C@@H](COC[C@@H]1CCCO1)O
### Response:
Cc1cc([C@@H]2CCC[NH+](C[C@H](O)COC[C@@H]3CCCO3)C2)n[nH]1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC[C@H](NC(=O)[C@@H](C)Cc1ccccc1)c1cccc([N+](=O)[O-])c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H]1CCc2nc(NC(=O)[C@H]3CC(=O)N(CC)C3)sc2C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)C(=O)Nc2cnn(-c3ccccc3)c2C)n(C)n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1csc(C(C)(C)[NH2+]CC2CCN(C(=O)OC(C)(C)C)CC2)n1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1[C@H]([C@@H](C)[NH3+])N(C)CC(C)(C)O
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCOCc1ccccc1CNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCSCc1ccc(C(=O)N2C[C@@H](C)OCC2(C)C)cc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1c(Br)cccc1C[NH2+]Cc1cccc(OC)c1OC
### Response:
COc1cccc(C[NH2+]Cc2cccc(Br)c2OC)c1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1[nH+]cn(C[C@@H](C)[NH2+][C@H](C)c2csc(C(C)C)n2)c1C
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccncc1
Fragment 2: [10*]N1CCCc2sccc2C1=O
### Response:
CCc1c(-c2ccncc2)n[nH]c1NC(=O)CN1CCCc2sccc2C1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNC(=O)CN(CC)C(=O)Cn1c(=O)oc2cc([N+](=O)[O-])ccc21
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH2+][C@]1(C(=O)[O-])CCC[C@H]1CCSc1n[nH]c(=O)n1C
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc2ccc(Cl)cc2n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCO[C@H]([13*])C1
Fragment 2: [1*]C(=O)c1ccc([16*])cc1
### Response:
CCC[C@@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)CCO1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)OC(=O)N1CC(=CC(=O)NCc2cccc3cccnc23)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(C(=O)CN1CCN(C(=O)C(=O)N2CCCC2)CC1)C1CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCS(=O)(=O)[N-]c1ccc(Nc2nc(-c3ccncc3)nc3c2CCC3)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSc1nc2nnc3c(=O)n(-c4cccc(Cl)c4)ccc3n2n1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CC[C@H](C)C[C@@H]1[13*]
Fragment 2: [14*]c1ccc(C)o1
### Response:
Cc1cc(C[NH+]2CC[C@H](C)C[C@@H]2c2ccc(C)o2)no1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CN(Cc1ccccc1-c1ccccc1)C(=O)Cc1cc(Cl)c2c(c1)OCCO2
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(COC(=O)[C@@H]1C[C@@H]1[N+]([O-])=O)Oc1c(cccc1C)C
### Response:
Cc1cccc(C)c1OCCOC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)C(N1N=C(C[C@@H]1c1ccccc1O)c1ccc(cc1)Br)=O
### Response:
CCC(=O)N1N=C(c2ccc(Br)cc2)C[C@@H]1c1ccccc1O |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(S(=O)(=O)N(CCC(=O)[O-])c2ccccc2C(=O)[O-])cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H]([C@H]2[NH2+]CCC2)CCCN1[C@@H]1CC(OC1(C)C)(C)C
### Response:
CC1(C)C[C@@H](N2CCC[C@H]([C@@H]3CCC[NH2+]3)C2)C(C)(C)O1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(C)cn1
Fragment 2: [3*]OCCCO[3*]
### Response:
Cc1ccc(OCCCOc2ccc(C#N)cc2)nc1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCN(CC)S(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1cccc(OC)c1)N2
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CCN(CC)c1ccc(cc1)-c1nnc(SCc2cn3ccccc3n2)o1
### Response:
CCN(CC)c1ccc(-c2nnc(SCc3cn4ccccc4n3)o2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CC1COC(/C=C/c1ccc(cc1)Cl)=O
### Response:
O=C(/C=C/c1ccc(Cl)cc1)OCC1CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cnc([C@@H](C)NC(=O)NCC(C)(C)c2ccccc2Cl)s1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1noc([C@H]2CCCN(C(=O)Nc3ccc4c(c3)OC3(CCCCC3)O4)C2)n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(-n2[nH]c(C(=O)N(Cc3ccccc3)C3CC3)cc2=O)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NN1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O)c1cccc([N+](=O)[O-])c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1ccccc1Cl
Fragment 2: [10*]N1CCCC1=O
### Response:
O=C(/C=C/c1ccccc1Cl)Nc1ccc(N2CCCC2=O)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C1([15*])CCCC1
Fragment 2: [16*]c1cc(Cl)cnc1N
### Response:
CC[NH+](CC)C1([C@H](NC)c2cc(Cl)cnc2N)CCCC1 |
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