task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a halide group?
COCCn1ccc2ccc(C(=O)Nc3ccc(OC)nc3)cc21
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1cccc([N+](=O)[O-])c1
Fragment 2: [8*]CCC
### Response:
CCCc1ccc(C(=O)/C(C#N)=C/c2cccc([N+](=O)[O-])c2)cc1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1nc(N2CCN(C(=O)C3CCCCC3)CC2)cc(-n2cccn2)n1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]1CCC(C)(C)[C@@H]1O
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
CC1(C)CC[C@H](CN2CCN(S(C)(=O)=O)CC2)[C@H]1O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(C)nc2c(n1)cc(C(=O)N[C@@H]1COc3ccccc3C1)cc2)C
### Response:
Cc1nc2ccc(C(=O)N[C@@H]3COc4ccccc4C3)cc2nc1C |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc2c(CN(C)[C@H]3CCCC[C@@H]3S(C)(=O)=O)cc(=O)oc2c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Fc1cccc(-c2nc(-c3ccc4c(c3)nnn4C3CCCC3)no2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COC(=O)Cn1c(=O)oc(=O)c2cc(C)ccc21
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc([N+](=O)[O-])c1
Fragment 2: [5*]NS(C)(=O)=O
### Response:
CC(=O)N1N=C(c2ccc(NS(C)(=O)=O)cc2)C[C@H]1c1cccc([N+](=O)[O-])c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=S(=O)(CCO)[N-]c1cnc(Br)cn1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(cnc1-n1c(c2ccccc2nc1SCc1cc(=O)n2c(csc2n1)C)=O)C
### Response:
Cc1ccc(-n2c(SCc3cc(=O)n4c(C)csc4n3)nc3ccccc3c2=O)nc1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cn1nc(-c2ccc(C(=O)Nc3ccc(Cl)cc3)s2)cc1C(F)(F)F
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1c(OC)cc(c(c1)C)Cl)C(CCNC(c1ccc(Br)cc1)=O)=O
### Response:
COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)c1ccc(Br)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(onc(CS[C@H](C)C(Nc2ccc(CC)cc2)=O)n1)CC
### Response:
CCc1ccc(NC(=O)[C@@H](C)SCc2noc(CC)n2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1)-c1nc(Oc2c(cc(C#N)cc2)Cl)ccn1
### Response:
N#Cc1ccc(Oc2ccnc(-c3ccccc3)n2)c(Cl)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=Cc1ccc(OCC(=O)Nc2c(O)cccc2F)cc1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C(=O)N2CCC(CNC(=O)Nc3ccccc3C(F)(F)F)CC2)no1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+](C)([C@@H]1C[C@H](N(Cc2ccccc2)CC1)C)Cc1c(cco1)C
### Response:
Cc1ccoc1C[NH+](C)[C@H]1CCN(Cc2ccccc2)[C@H](C)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)c1cc(C(=O)Nc2ccc(NC(=O)[C@H](C)n3cncn3)cc2)c2cnn(C(C)C)c2n1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC(C)c1ccc2oc(-c3ccc(C[NH3+])cc3)nc2c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CO[C@H]1CCCC[C@H]1NC(=O)N(C)CCOc1ccccc1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[NH+]1CCC(NC(=O)CN(CCc2ccccc2)C(C)=O)CC1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(NCC(=O)NCCc2ccccc2)ccc1-n1cnnn1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1CN1C[C@H](C(=O)NCCc2cnccn2)CCC1=O
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(C)oc1-c1sc(C(=O)O[C@H](CC#C)c2ncccc2)c(C)n1
### Response:
C#CC[C@@H](OC(=O)c1sc(-c2ccc(C)o2)nc1C)c1ccccn1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(sccn1)[C@@H](C)[NH2+][C@@H](C)c1nc(C(C)C)sc1
### Response:
CC(C)c1nc([C@H](C)[NH2+][C@H](C)c2nccs2)cs1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(N/N=C\c1ccccc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccccc2)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(F)cc1NC(=O)c1ccnc(OC2CCC2)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(OCC(=O)N2CCC[C@@H](C)C2)cc2oc(=O)c3ccccc3c12
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@@H](CNC(=O)c1ccc(S(C)(=O)=O)cc1)N1CCc2ccccc21
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc2c(cc1OC)[C@H](c1ccccc1)N(S(=O)(=O)c1ccc(F)cc1)CC2
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
O=C(Cc1nccs1)c1ccc(F)c(Cl)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COCCNC(=O)N1CCN(c2ccc(-c3noc(C(C)C)n3)cc2)CC1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n12c(cccc2)c(C=O)c(C)c1C(=O)c1ccc(cc1)F
### Response:
Cc1c(C=O)c2ccccn2c1C(=O)c1ccc(F)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH2+][C@@H]1CCC2(C[C@@H]1SC[C@H](O)CO)OCCO2
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(-c2c(C)nn(C)c2N)cc1OC
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C(C#N)=C1CCCCC[C@H]1/C(SC)=C(/C#N)C(=O)OC
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCn1c(C)cc(CN2CCOC3(CCOCC3)C2)c1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1ccccc1COC(=O)CC1CCC1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[C@](C)(O)CNC(=O)Cn1ccc2ccccc21
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CCO[C@H](C)C(=O)OCC(=O)NC(C)C
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1ccccn1)N1Cc2ccccc2O[C@]2(CCC[NH+](Cc3ccccc3)CC2)C1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@](O)(c1cccc(F)c1)c1ccc(Cl)cc1F
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1[C@@H](C)NS(c1ccc(OC)cc1)(=O)=O)C(C)C
### Response:
COc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C(C)C)cc2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cnn(CC[NH2+]CCN2CCCC2=O)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H](C)C(N)=O
Fragment 2: [4*]Cc1ccc(F)c(C)c1
### Response:
Cc1cc(C[NH+]2CCN([C@H](C)C(N)=O)CC2)ccc1F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH2+][C@@H](C)c1cc(F)ccc1OCc1ccc(Br)cc1F
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H]([NH2+][C@@H](C)c1c(C)noc1C)C(=O)[O-]
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nc(N)[nH]c(=O)c1[N+](=O)[O-]
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1cc(Cl)cc2c1ncnc2OCC(=O)c1ccc(cc1OC)OC
### Response:
COc1ccc(C(=O)COc2ncnc3c(Cl)cc(Cl)cc23)c(OC)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cnc(NC(=O)N2CCC([C@@H](O)C(F)(F)F)CC2)s1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Nc1ccc(C(=O)N2CCc3c(nc(-c4ccccc4)[nH]c3=O)C2)cn1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C([O-])CCCN(C(CNCC#C)=O)C
### Response:
C#CCNCC(=O)N(C)CCCC(=O)[O-] |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC(=O)N/N=C1\C(=O)N(CCCC)c2ccccc21
Fragment 2: [16*]c1cccc2ccccc12
### Response:
CCCCN1C(=O)/C(=N\NC(=O)COc2cccc3ccccc23)c2ccccc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)c1ccc(C(F)(F)F)nc1NCC1(O)CCCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCCCC1
Fragment 2: [4*][C@@](C)(CC)[C@@H]([NH3+])CC[8*]
### Response:
CC[C@@](C)([C@@H]([NH3+])CCC1CC1)[NH+]1CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C[NH+]2CC[C@@H](C2)CN(C(C)C)C([C@H](C)[NH3+])=O)cccc1
### Response:
CC(C)N(C[C@H]1CC[NH+](Cc2ccccc2)C1)C(=O)[C@H](C)[NH3+] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1CCN(Cc2cc(=O)n3ccccc3n2)c2ccc(F)cc2N1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+](C)C
Fragment 2: [16*]c1ccc2c(c1)CCC2
### Response:
C[NH+](C)[C@@H]1CC[C@H](NC(=O)CCC(=O)c2ccc3c(c2)CCC3)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1ccnn1
Fragment 2: [3*]OC[C@H]1CC1(Cl)Cl
### Response:
O=C(CCCn1ccnn1)OC[C@H]1CC1(Cl)Cl |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cncn1
Fragment 2: [10*]N1CCOC1=O
### Response:
O=C(Nc1ccc(N2CCOC2=O)cc1)c1ccccc1Cn1cncn1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)NC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1occc1-c1nnc(SCC(=O)Nc2ccccc2C(=O)NC(C)C)n1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
O=C1CS[C@H](c2ccccc2)N1c1ccccc1F
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@]1(NC(=O)c2nn(-c3ccccc3)cc2[O-])CCS(=O)(=O)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCN(C[C@H](O)c1ccc(C)cc1)C(=O)c1c(C)nn(CC)c1Cl
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=[N+]([O-])c1cnn(C[C@H](O)CN2C[C@@H]3C[NH+]4CCCC[C@@H]4[C@@H]3C2)c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)(C1CCC([NH+]2CCC(CC2)C(=O)NCC)CC1)C
### Response:
CCNC(=O)C1CC[NH+](C2CCC(C(C)C)CC2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(ccc1C)OC)N1[C@@H]2C[C@H](C1=O)N(C2)C(CCc1c(cccc1)OC)=O
### Response:
COc1ccccc1CCC(=O)N1C[C@H]2C[C@@H]1C(=O)N2c1cc(C)ccc1OC |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCN(CCN1C(C(C)(C)C)=O)C(Nc1cc(c(cc1)C)C)=O
### Response:
Cc1ccc(NC(=O)N2CCCN(C(=O)C(C)(C)C)CC2)cc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(coc1)[C@@H]([C@H]1SCCSC1)[NH2+]C
### Response:
C[NH2+][C@@H](c1ccoc1)[C@@H]1CSCCS1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1oc(-c2cccs2)nc1COc1nnc(-c2ccccc2)o1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
NC(=O)COC(=O)c1cccc(OCC(F)F)n1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nn2c(=O)c3c(cc(C)n3CC(=O)Nc3ccc(F)c(C)c3)nc2s1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cccc(N([5*])C)c1
Fragment 2: [3*]OCC
### Response:
CCOc1cc(CNc2cccc(N(C)C(C)=O)c2)cc(Cl)c1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([C@@H]1CCC[NH+](C2CCN(c3cc(NCCO)ncn3)CC2)C1)N1CCCC1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC1(C)[NH2+]C(C)(C)c2sc(c(C(OCC)=O)c2C1)NC(=O)/C=C/c1sccc1
### Response:
CCOC(=O)c1c(NC(=O)/C=C/c2cccs2)sc2c1CC(C)(C)[NH2+]C2(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-c2n(/c(=N/C)sc2)/N=C/c2ccc(cc2)C#N)ccc2OCC(Nc21)=O
### Response:
C/N=c1\scc(-c2ccc3c(c2)NC(=O)CO3)n1/N=C/c1ccc(C#N)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]CCCCC
Fragment 2: [15*][C@]1(O)CS[C@H](C)C1
### Response:
CCCCC[C@]1(O)CS[C@H](C)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CCCc2cc(-c3cccc([C@@H]4C=CN=[NH+]4)c3)ccc21
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN1C[C@H](CN(C)C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)Oc2ccccc21
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@H](C[NH+](C[C@@H](C)NC(C(Nc2cc(ccc2OCC#C)F)=O)=O)C1)C
### Response:
C#CCOc1ccc(F)cc1NC(=O)C(=O)N[C@H](C)C[NH+]1CCC[C@@H](C)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](Cc1ccco1)NC(=O)c1ccc(NC(=O)c2nsc3ccccc23)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1cc([C@H]([NH3+])CCCC(N)=O)sc1Br
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)c1cnn2c([O-])cc(CCl)nc12
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc([C@@H](C(=O)NCC2(c3ccncc3)CC2)OC(C)(C)C)ccc1
### Response:
CC(C)(C)O[C@H](C(=O)NCC1(c2ccncc2)CC1)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC(=O)CN1N=C(C)[C@@H](C)n2c1nc1c2c(=O)n(C)c(=O)n1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
O=C(C1=C[C@H]2N=CC=C2C=C1)N1CC[C@@]2(CCC[NH+](Cc3cccc(F)c3F)C2)C1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCc1nn(C)cc1C[NH2+]Cc1ccc(NC(=O)C(C)C)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1ccc(NC(=O)CSC2=Nc3ccccc3C3=N[C@H](C)C(=O)N23)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(CN2C[C@@H](C)O[C@H](C(N)=O)C2)c(C)n1C1CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCC(C)(CC)[NH2+]CC(=O)N(C)Cc1ccccc1C
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCc1ccccc1
Fragment 2: [4*]CC(=O)NC
### Response:
CNC(=O)CN1CCC([NH2+]CCc2ccccc2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(Cc2cccc(F)c2)[C@H](Nc2c1cc(c(c2)C)C)[C@@H]1C=CC=NC1=O
### Response:
Cc1cc2c(cc1C)N(Cc1cccc(F)c1)[C@@H]([C@@H]1C=CC=NC1=O)N2 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCn1nnnc1/N=C/c1ccccc1OC
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc2ccccc2c1
Fragment 2: [7*]Cc1cccs1
### Response:
O=C(/C=C/c1cccs1)NNC(=O)Cc1ccc2ccccc2c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#CC(C#N)[C@@H](CC(=O)c1ccc(Cl)cc1)c1cccs1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
O=C(O[C@@H]1CCc2ccc(Cl)cc21)[C@H]1COCCO1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(=O)NC[C@@H]2N1CCN(C(=O)c1c(N)c([nH]n1)C)C2
### Response:
Cc1[nH]nc(C(=O)N2CCN3C(=O)NC[C@H]3C2)c1N |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)NCc1n2CCCc2nn1)[C@H](CO)c1ccc(c(c1)F)Cl
### Response:
O=C(NCc1nnc2n1CCC2)N[C@H](CO)c1ccc(Cl)c(F)c1 |
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