task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCNC(=O)NC(=O)[C@@H](C)N[C@](C)(C(=O)[O-])C(F)(F)F
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1ccc(cc1)C(c1n(C)ccn1)=O)C(CNC(c1cc(oc1C)C)=O)=O
### Response:
Cc1cc(C(=O)NCC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c(C)o1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C[C@@H](C1)C)C(=O)c1cc(c(cc1)NC(CCNC(C(C)(C)C)=O)=O)C
### Response:
Cc1cc(C(=O)N2CCC[C@@H](C)C2)ccc1NC(=O)CCNC(=O)C(C)(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(ccc1C(=O)C)NC(N[C@H]1CCOC2(C1)CCCC2)=O)C
### Response:
CC(=O)c1ccc(NC(=O)N[C@H]2CCOC3(CCCC3)C2)cc1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C#CCNC(=O)NCCOc1cccc(C)c1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@@H](NC(=O)CS(=O)(=O)[C@@H](C)c1c(F)cccc1F)c1ccccc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1cc(NC(C)=O)cc(C(=O)OCC#Cc2ccccc2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CCC(=O)Nc2ccc(cn2)C)cc(c(cc1)OC)OC
### Response:
COc1ccc(CCC(=O)Nc2ccc(C)cn2)cc1OC |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1nc2n(n1)CCC[C@H]2NC(=O)COc1cc(C(C)C)ccc1C
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1C[NH+](Cc2ccccc2)CCCN1C(=O)CCn1ccccc1=O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CCCN(C(=O)[C@H]2C[C@@H]2C)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccccc3s2)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NS(=O)(=O)c1cccs1
Fragment 2: [5*]Nc1ccc(C)c(C)c1
### Response:
Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2cccs2)cc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@H]1(C([O-])=O)C[C@H](NS(=O)(c2c(c(F)c(F)cc2)F)=O)C=C1
### Response:
O=C([O-])[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)c(F)c2F)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@]12(CCOC1)C(NC(=O)N2C1CC1)=N
### Response:
N=C1NC(=O)N(C2CC2)[C@@]12CCOC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCO[C@H]([13*])[C@H]1C
Fragment 2: [12*]S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C
### Response:
C[C@@H]1[C@@H](c2ccccc2)OCCN1S(=O)(=O)c1ccc2c(c1)n(C)c(=O)c(=O)n2C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1ccccc1
Fragment 2: [8*]CN1CCC[C@@H]([15*])C1=O
### Response:
O=C1[C@H](Sc2ccccc2)CCCN1Cc1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](SCc1cc(=O)n2ccsc2n1)C(=O)NCc1cccs1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(NC(=O)N[C@H](C)Cc2c(Cl)cccc2Cl)nn1C
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CC[NH+]1C)c1ncnc(N2CC[NH+](CC2)Cc2ccccc2)c1[N+](=O)[O-]
### Response:
C[NH+]1CCN(c2ncnc(N3CC[NH+](Cc4ccccc4)CC3)c2[N+](=O)[O-])CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1cc(C2CC2)on1)N1CCc2nc([C@H]3CCC[NH2+]C3)ncc2C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCn1c([C@H](C)N[C@H](c2cc(F)ccc2F)C2CC2)nc2ccccc21
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2N)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
COc1cc(OC)cc(C(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CNc1ccc(C[C@H]2COc3cc(OC)ccc3C2)[nH+]n1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](CNC(=O)c1ccn(C2CCCC2)n1)c1nc(-c2ccccc2)no1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC1(C)CC[C@H](CNC(=O)[C@@H]2CCOC2)c2ccccc21
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(C(=O)N2CCN(Cc3nnc4n3CCCCC4)CC2)c(C)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(NC(=O)[C@H]2C[C@H]2C(=O)[O-])c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[4*]
Fragment 2: [1*]C(=O)c1ccc(F)cc1
### Response:
CC(C)OC(=O)CC[NH+]1CCCN(C(=O)c2ccc(F)cc2)CC1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCn1cc(CN2CCS[C@H]3COCC[C@@H]32)cn1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc([C@H](C(=O)N2CCC(O)(c3cccnc3)CC2)N(C)C)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1c(scc1)[C@H]1[C@H](C(=O)[O-])C1
### Response:
Cc1ccsc1[C@@H]1C[C@H]1C(=O)[O-] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(c1occc1Br)NC[C@@H](CC)Oc1ccccc1F
### Response:
CC[C@H](CNC(=O)c1occc1Br)Oc1ccccc1F |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@H]([8*])C
Fragment 2: [16*]c1ccccc1
### Response:
CCOc1ccc(C(=O)NC[C@@H](C)c2ccccc2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]([NH2+][C@H]1CCCN(c2cnn(C)c2)C1)c1ccc(F)cn1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Brc1nc(C[NH2+]C2CC2)cs1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](CC(=O)NNc1nc(-c2ccccc2)no1)NC(=O)C1CCCC1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)[C@@H](CC(=O)OC(C)(C)C)C(=O)[O-]
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(/C#N)(=C/c1c2ccccc2[nH]c1)C(=O)C(C)(C)C
### Response:
CC(C)(C)C(=O)/C(C#N)=C/c1c[nH]c2ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
O=C(CCn1ccn2nc(-c3ccc(F)cc3)cc2c1=O)N1CCOCC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ncc1OCC(=O)NCCC#N)C[C@@H](C)[NH3+]
### Response:
C[C@@H]([NH3+])Cc1ccc(OCC(=O)NCCC#N)cn1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1(C)CC(N(Cc2ccncc2)Cc2coc3ccccc3c2=O)CC(C)(C)[NH2+]1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(C1CC1)N1CCC[C@H](CNc2ncc3c(n2)CCN3c2ccccc2)C1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CSC(SCc2nc(-c3cccs3)n[nH]2)=N1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc([C@@H]([NH2+]CCS(=O)(=O)N2CCOCC2)C(C)C)c(C)s1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCCS(=O)(=O)c1ccccc1C(=O)NCc1cc(F)cc(OC)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1oc(/C=C(\C#N)C(c2ccc(Br)cc2)=O)cc1
### Response:
N#C/C(=C\c1ccco1)C(=O)c1ccc(Br)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccccc1CC(=O)Nc1cc(C)ccc1NC(=O)C1CCCCC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1nc(C)cc1[14*]
Fragment 2: [16*]c1c(C)nn(C)c1C
### Response:
CC[C@@H]([NH2+][C@H](C)Cc1cc(C)nn1-c1ccccc1)c1c(C)nn(C)c1C |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCCN[C@]1(C#N)CC[C@@H](N2CCOCC2)C1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cc(C)cc(C)c1
Fragment 2: [8*]CS(=O)(=O)C[C@H](C)CCl
### Response:
Cc1cc(C)cc(CS(=O)(=O)C[C@H](C)CCl)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[NH+]1CCCN(C(=O)Nc2ccc(Br)nc2C)CC1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NCc1cccc(OCC(F)F)n1)c1c[nH]c2ccccc12
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](C[NH+]1[C@@H]2CC[C@H]1CC(CC(=O)[O-])C2)c1ccccc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CCC1(CC[NH+]([C@H]2CC[C@](NCC)(C2)C(=O)OC)CC1)C
### Response:
CCN[C@@]1(C(=O)OC)CC[C@H]([NH+]2CCC(C)(CC)CC2)C1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CNC(=O)C[C@@H](C)N(C)C(=O)CCC(=O)NC1CCCCCCC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(C(=O)Nc2nc3ccc(Cl)cc3s2)cc1[N+](=O)[O-]
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [1*]C(=O)c1ccc(S(N)(=O)=O)cc1
### Response:
CN(Cc1ccc(Cl)cc1Cl)C(=O)c1ccc(S(N)(=O)=O)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCN(C(=O)C1CC=CC1)[C@@H]1CCc2ccccc2C1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]Nc1ncnc2sccc12
### Response:
Cc1cccc(C)c1NC(=O)CNc1ncnc2sccc12 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1nn(C)cc1C(=O)NCCC1CCN(CC(F)(F)F)CC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
O=C1CC[C@@H](C(=O)N2CCC[C@H]2c2cccc3c2OCCO3)N1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COC(=O)CCN(Cc1cnc2ncccn12)C1CCOCC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OC)ccc(cc1[C@H](NC(c1[nH]nc(C)n1)=O)C)C
### Response:
COc1ccc(C)cc1[C@@H](C)NC(=O)c1nc(C)n[nH]1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CNc1cccc(Cl)c1F)Nc1cc2c(cc1[N+](=O)[O-])OCO2
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Nc1cc2c(cc1)c(COC)cc(=O)[nH]2)(=O)c1ccc(Cl)cc1
### Response:
COCc1cc(=O)[nH]c2cc(NC(=O)c3ccc(Cl)cc3)ccc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NCc1nnc2n1CCCCC2)c1cncn1-c1ccc(F)cc1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccnc1
Fragment 2: [3*]OCc1cccnc1
### Response:
O=C1CN(C(=O)/C=C/c2ccc(OCc3cccnc3)cc2)CCN1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(C(C)C)cc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cc(c(c1)OCCCC(N1CCOc2ccccc12)=O)OC)C#N
### Response:
COc1cc(C#N)ccc1OCCCC(=O)N1CCOc2ccccc21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)cc(-n2cccn2)n1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
O=c1[nH]cnn1-c1ccc(Cl)cc1Cl
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CCC[C@H](NC(=O)c2nc[nH]n2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1ccc(NC(N2CCCCC[C@H]2c2occc2)=O)cc1C)(C)C
### Response:
Cc1cc(NC(=O)N2CCCCC[C@H]2c2ccco2)ccc1N(C)C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1NCN1C(=O)S/C(=C\c2ccc(F)cc2)C1=O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@H](C(N([C@@H]2CS(=O)(=O)CC2)CCCC)=O)CN(Cc2occc2)C1=O
### Response:
CCCCN(C(=O)[C@H]1CC(=O)N(Cc2ccco2)C1)[C@H]1CCS(=O)(=O)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+]1(C)CC[C@@H](N[C@H]2C[NH+](C3CC3)[C@H](C2)C)[C@H]1c1ccc(Cl)cc1
### Response:
C[C@H]1C[C@@H](N[C@@H]2CC[NH+](C)[C@@H]2c2ccc(Cl)cc2)C[NH+]1C1CC1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cn1ncc2c1N=C(O)C[C@@H]2c1cc2ccccc2[nH]c1=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
Cc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)o1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1onc(C(C)C)c1C(=O)N1CCc2nnc([C@H]3CCC[NH2+]3)n2CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1nnc(SCC(=O)c2cc(C)n(CC(F)(F)F)c2C)s1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCC(=O)N1CCN(C(=O)/C=C/c2ccc(OC(C)C)cc2)CC1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(CC)C(=O)CN(C)C(=O)c1cc(C(C)C)no1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccc(Nc2n[nH]nc2C(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NCCc1cccs1)Nc1cccc(OC(F)F)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1C
Fragment 2: [5*]Nc1ccc(Cl)cc1Cl
### Response:
COc1cc(=O)n(-c2ccccc2C)nc1C(=O)Nc1ccc(Cl)cc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1nc(-c2ccc3c(c2)OCCO3)cs1)c1cccc([N+](=O)[O-])c1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C[S@](=O)Cc2csc(C3CCCCC3)n2)no1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(C)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C3=O)o2)cc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C/[NH+]=C(/NCCN1CCc2sccc2C1)NCc1cccs1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cccc1)[C@@H]1N(S(=O)(=O)c2ccc(cc2)C)CCCN1C(=O)C
### Response:
CC(=O)N1CCCN(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC1(C)[C@]2(C(=O)NCC[NH+]3CCCCC3)CC[C@@]1(C)C(=O)C2
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCCCC[4*]
Fragment 2: [3*]OCCCCC[4*]
### Response:
Clc1ccc(OCCCCC[NH+]2CCOCC2)c(Cl)c1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C[C@H](NS(=O)(=O)c1ccc(Cl)cc1)C(=O)N(C)c1ccccc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC[C@@H](C#N)NC(=O)[C@@H](C(C)C)N1CCCS1(=O)=O
### Response:
5 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSc1nnc(C2CC2)s1)Nc1ccc(F)cc1F
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
C[C@@H](CC(F)(F)F)[NH2+]C[C@H]1CCN(S(C)(=O)=O)C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(C(c1ccccc1)(c1ccccc1)O)NN=C1c2c(CCC1)cccc2
### Response:
O=C(NN=C1CCCc2ccccc21)C(O)(c1ccccc1)c1ccccc1 |
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