task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ncnc(S(=O)(=O)CC)c1N
Fragment 2: [3*]OCC
### Response:
CCOc1ncnc(S(=O)(=O)CC)c1N |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cn(C)c(=O)cc1C
Fragment 2: [1*]C(=O)CS[11*]
### Response:
Cc1cccc(NC(=O)CSCC(=O)Nc2cn(C)c(=O)cc2C)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccnc1NC(=S)NC(=O)c1oc2ccccc2c1C
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]([C@@H](C)c1ccc(Cl)cc1)N(C)C(=O)c1cc(C2CC2)[nH]n1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)CNC(=O)NCc1c(-n2cccc2)sc2c1CC[NH+](C)C2
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(Nc1ccc(F)cc1)N[C@H]1CCN(Cc2cnc(Cl)s2)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C[C@@H]([C@H](c2cccs2)[NH2+]CC)O1)C
### Response:
CC[NH2+][C@@H](c1cccs1)[C@@H]1CN(C)CCO1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCCC[C@H]1NC(=O)[C@]1(C)Cn2c(cc3sccc32)C(=O)N1Cc1cccs1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cc[nH+]c1CO
Fragment 2: [8*]CCC(C)(C)O
### Response:
CC(C)(O)CCn1cc[nH+]c1CO |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(CC(C)C)c(C)c1CCC(=O)N(C)C[C@H]1COc2ccccc2O1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CCN(C(=O)[C@H](C)Cc2ccccc2)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CO[C@@H]1CCCC[C@H]1NC(=O)N(C)CCN1CCN(c2ccccc2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)CCN(C(=O)C1CCC1)c1ccc(F)cc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1cc(cc(OC)c1)NC(=O)c1c2c(C)noc2nc(c1)-c1ccc(C)cc1
### Response:
COc1cc(NC(=O)c2cc(-c3ccc(C)cc3)nc3onc(C)c23)cc(OC)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N(c3ccccc3)C(C)C)C2=O)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@H](CNC(=O)N[C@H]1C[C@@H]1C)N1CCc2ccccc21
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ether group?
C[C@@H]1CN(C(=O)[C@@H](C)NC(=O)c2cccs2)C[C@H](C)O1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccc(Br)o1
Fragment 2: [16*]c1ccc(F)c(F)c1
### Response:
[NH3+][C@H](Cc1ccc(F)c(F)c1)c1ccc(Br)o1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Nc1ccc(F)cc1OCC(F)F)NC1CCCC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COCCn1nc(C)c(NC(=O)N2CCC[C@H]2c2cccc(C)c2)c1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1cc(C)cc(CNc2ccc(-n3ncn(C)c3=O)cc2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH+]1CCC[C@@H]1CNC(=O)N1CCC[C@H]([NH+](C)C)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)Nc1ccc(F)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(-c2noc([C@H]3[C@H]4C[C@H]5[C@@H]3C(=O)O[C@H]5C4)n2)cc1S(=O)(=O)N1CCOCC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N1CCN(C(c2cocc2)=O)CC1)c1ccc(-c2ccccc2)s1
### Response:
O=C(c1ccoc1)N1CCN(Cc2ccc(-c3ccccc3)s2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1c(Cl)ccc2c1NC(=O)[C@@]21[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]2[C@@H]2CCC[NH+]21
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH+]1CCC(CNc2nc3ccc(C)cn3n2)CC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(N)=O
Fragment 2: [5*]Nc1sc(C)c(CC)c1[16*]
### Response:
CCc1c(C)sc(NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2Cl)c1C(N)=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ncnn1C
Fragment 2: [1*]C(=O)N[5*]
### Response:
Cn1ncnc1NC(=O)NCCCC[NH+]1CCCC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cccc(C(=O)Nc2ccc3c(c2)CN(Cc2cccc(OC)c2OC)C(=O)[C@H](C)O3)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCOc1cccc2c1CC[C@H]2NC(=O)NCCC(F)(F)F
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CC(=O)N([10*])C1
Fragment 2: [8*]C(C)C
### Response:
CC(C)N1C[C@@H](C(=O)N2C[C@@H](O)[C@@H](O)C2)CC1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(C)nc1
Fragment 2: [1*]C(=O)C[8*]
### Response:
Cc1ccc(OCC#CCNC(=O)Cc2c[nH]c3ccccc23)cn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccnc1C(=O)Nc1c(C#N)cnn1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(-c2csc(NC(=O)CCSc3cc(C)ncn3)n2)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH2+]CC1=NC(=O)C2(CC2)C([O-])=N1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@@H](C)N(CC)C(=O)C[C@H]([NH3+])c1ccccc1
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(C)c(NC(=O)C(=O)NC[C@H](O)C2CCOCC2)c(C)c1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1cc(C)c(S(=O)(=O)NCC#CCOc2cccnc2)c(C)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1CC(C(=O)NNc2ncnc3[nH]cnc23)C[C@H](C)O1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@H](C)NC(=O)[C@@H](C)NC(=O)c1ccc(C(C)(C)C)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Cc1nc(C)c(C(=O)N(C)Cc2ccc(F)c(F)c2)o1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](CSC)N(C)C(=O)NC1CCC(OC(C)C)CC1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
OCC[C@H](CNc1nn2c(ccc(C)c2)n1)CC
### Response:
CC[C@H](CCO)CNc1nc2ccc(C)cn2n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CC(=O)N([10*])C1
Fragment 2: [5*]NCC1CCN([5*])CC1
### Response:
COC(=O)N1CCC(CNC(=O)[C@H]2CC(=O)N(c3ccc(C)c(C)c3)C2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCC([15*])CC1
Fragment 2: [1*]C(=O)C([1*])=O
### Response:
O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)C(=O)Nc1cccc(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN(C)c1sc2cc3c(c(C)c(C(=O)OCC)o3)cc2n1
### Response:
CCOC(=O)c1oc2cc3sc(N(C)C)nc3cc2c1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(ccc1)O)CCC(=O)NCCc1nnc(o1)-c1ccccc1
### Response:
O=C(CCc1ccccc1O)NCCc1nnc(-c2ccccc2)o1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC[NH+]1CC[C@H](N(C)CC(=O)N(C(C)C)C(C)C)[C@H](C)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2C(N(Cc3ccco3)[C@@H](c3cc(ccc3)Br)Nc2ccc1)=O
### Response:
O=C1c2ccccc2N[C@H](c2cccc(Br)c2)N1Cc1ccco1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC(C)C
Fragment 2: [1*]C(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1
### Response:
CC(C)NC(=O)c1cccc(S(=O)(=O)[C@@H]2CCS(=O)(=O)C2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc([16*])c1
Fragment 2: [5*]NS(=O)(=O)C[8*]
### Response:
CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC(=O)[C@H]2CCOC2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ncccn2)cc1OCC
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)OC[C@H]1CCCO1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
Nc1c(C(=O)Nc2ccc(Cl)cc2)c2ccccc2n1C(=O)c1ccc(F)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(C(=S)N2CCCC2)cc(Cl)c1O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(NCc1cccs1)C1(c2cccc(Cl)c2)CCC1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=c1[nH]c(CSc2nncs2)nc2ccc(Cl)cc12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1C=C(C[8*])N=N1
Fragment 2: [5*]N1CCCC[C@@H]1[13*]
### Response:
CC(C)c1nccn1CC1=C[C@H](C(=O)N2CCCC[C@@H]2c2cccnc2)N=N1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(/N=C\c2cc([N+](=O)[O-])ccc2[O-])c(C)cc1O
Fragment 2: [8*]C(C)C
### Response:
Cc1cc(O)c(C(C)C)cc1/N=C\c1cc([N+](=O)[O-])ccc1[O-] |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC(C)[C@@H]1C[C@@](c2ccccc2)([C@@H](C[NH3+])CO)CCO1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2[nH]c(C(=O)[O-])c(NC(=O)[C@H]3C[C@H]3c3ccccc3)c2c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccncc1NC(=O)N[C@@H]1C[C@@H]1C1CCCCC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H]1CCC[C@H]([C@H](O)[C@@](C)(CC)[NH+]2CCCCC2)C1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccccc1NC(=O)CSc1nnc(C)c(=O)n1N
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CCn1c(SCC(=O)N2CCCC[C@@H]2C)nnc1-c1ccncc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CC[C@@H]1CCC[NH+](Cc2cccc3cccnc23)C1)N1CCCC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1ccccc1CC[NH+]1CCC[C@@H](C[NH3+])C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)N1CCOCC1
Fragment 2: [1*]C(=O)[C@@H]([8*])CC
### Response:
CC[C@@H](C(=O)N1CCN(C(=O)N2CCOCC2)CC1)n1cccn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(cc1C(C)(C)C(=O)NC[C@@](O)(C)c1ccc(cc1)F)Cl
### Response:
CC(C)(C(=O)NC[C@](C)(O)c1ccc(F)cc1)c1cccc(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2c(ccc1)-c1nc(=O)[nH]nc1C2=O
### Response:
O=C1c2ccccc2-c2nc(=O)[nH]nc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([5*])CC1
Fragment 2: [16*]c1cc(=O)oc2cc(C)c(C)cc12
### Response:
COc1ccccc1N1CCN(C(=O)Cc2cc(=O)oc3cc(C)c(C)cc23)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
OCC1(CN2CC[NH+]3CCCC[C@@H]3C2)CCCCCC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc(S[C@H](C(=O)Nc2sc3c(n2)cccc3)C)c1
### Response:
C[C@H](Sc1ccccc1)C(=O)Nc1nc2ccccc2s1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(Cl)cc1Cl
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CCNC(=O)c1ccc(O)c(Cl)c1)Nc1ccncc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCC[C@@H](Cl)[C@@H](C)c1ccncc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCCS(=O)(=O)N1CCN(c2ncccn2)CC1
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H]([8*])C(C)C
Fragment 2: [5*]NS(=O)(=O)c1ccc2c(c1)CCC2
### Response:
COc1ccc([C@@H](NS(=O)(=O)c2ccc3c(c2)CCC3)C(C)C)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2Cl)CC1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CCCC
Fragment 2: [3*]O[C@H]1CCCC[C@H]1CC
### Response:
CCCCn1nc(C(=O)O[C@H]2CCCC[C@H]2CC)ccc1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1[C@@H](O)[C@H]1CCOC2(CCOCC2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC[NH2+][C@H](c1ccc(OCC)cc1Br)[C@@H]1COCCO1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH2+][C@H]1CCN(c2cccnc2)[C@H](C)[C@@H]1C
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ccccn1
Fragment 2: [9*]n1cc(C)cn1
### Response:
Cc1cnn([C@@H]2CCCN(C(=O)CCCc3ccccn3)C2)c1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
C[NH2+][C@@H](C)c1cc(F)ccc1OCc1ccc(Br)cc1F
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1cnc(CCNC(=O)/C=C/c2cc3ccccc3o2)s1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@]2(C(O[C@H](C)C2)=O)C(O[C@]1(c1nc(NCC=C)sc1)C)=O
### Response:
C=CCNc1nc([C@@]2(C)C[C@@]3(C[C@@H](C)OC3=O)C(=O)O2)cs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[NH+](C)[C@@H]1CC[C@H](C1)NC(NNC(c1cn(c2c1cccc2)C)=O)=O
### Response:
Cn1cc(C(=O)NNC(=O)N[C@@H]2CC[C@@H]([NH+](C)C)C2)c2ccccc21 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1nccn1-c1cncc(NCCCS(=O)(=O)c2ccccc2)n1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(/C=C/C(=O)NCC2CCC(C(=O)[O-])CC2)s1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCN1CCN(C(=O)[C@H]2[C@@H]3C[C@H]4[C@H](OC(=O)[C@H]42)[C@H]3Cl)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1C[C@H](C)C[C@H]([NH3+])C1
Fragment 2: [12*]S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1
### Response:
C[C@@H]1C[C@H]([NH3+])CN(S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]([NH2+][C@@H]1CCSc2ccc(F)cc21)c1ccoc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(-n2ccc(CNC(=O)c3cc(Cl)ccc3[N+](=O)[O-])n2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(Cl)c[nH+]c1)NC[C@@]1(C)OCCC1
### Response:
C[C@@]1(CNc2cc[nH+]cc2Cl)CCCO1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(CNC(N(C)Cc2ccc(O)cc2)=O)ccc1)C[NH+](C)C
### Response:
CN(Cc1ccc(O)cc1)C(=O)NCc1ccccc1C[NH+](C)C |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccc(CSc2nnc(N/N=C/c3ccc(F)cc3)n2N)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2c(nc(n(C)c2[O-])=S)cc(C(NC[C@H](S(N)(=O)=O)C)=O)c1
### Response:
C[C@H](CNC(=O)c1ccc2c([O-])n(C)c(=S)nc2c1)S(N)(=O)=O |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2c(F)cccc2F)n1C
### Response:
Yes |
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