task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CCC(N[5*])CC1
Fragment 2: [5*]N([5*])C1CCCCC1
### Response:
CS(=O)(=O)NC1CCC(NC(=O)N(CC2CC2)C2CCCCC2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CCCN(C(=O)c2ccc(OCC(F)F)nc2)C1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(O[C@@H]2C(=O)NCCCC2)c(cc(F)c1)Br)N
### Response:
Nc1cc(F)cc(Br)c1O[C@H]1CCCCNC1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NC(=O)Cc1csc(-c2ccccc2)n1)c1ccc2c(c1)OCCO2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S1C[C@@H](C(NC2CCCCCC2)=O)Cn2c(=O)ccnc21
### Response:
O=C(NC1CCCCCC1)[C@@H]1CSc2nccc(=O)n2C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(c1ccoc1)N1CCN(C(=O)c2[nH]nc(C3CC3)c2Cl)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
Cc1noc(C)c1CCC(=O)N1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@@H](CSC)N(C)C(=O)c1cc(F)c(F)c(F)c1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1ccc(F)c(NC(=O)N2CC[C@H](C)[C@@H](O)C2)c1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[NH+]1CCC(CCNC(=O)NCCc2c(C)[nH]c3ccccc23)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Nc1cc(N)nc(SCC(=O)c2ccc(C3CCCCC3)cc2)n1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cccc(Cl)c1
Fragment 2: [1*]C(=O)CCO[3*]
### Response:
C[C@H](NC(=O)CCOc1cccc(Cl)c1)C(C)(C)C |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+](C)C
Fragment 2: [1*]C(=O)C1=NC=CC1
### Response:
C[NH+](C)Cc1ccccc1CNC(=O)C1=NC=CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc2c(c[nH]c2c1)CCNC(=O)N([C@@H](c1ccco1)C)C1CC1)C
### Response:
Cc1ccc2c(CCNC(=O)N(C3CC3)[C@H](C)c3ccco3)c[nH]c2c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1ccc(F)cc1C(=O)N[C@@H](C)c1ccc(-n2cncn2)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(nc(s1)C)CNC(c1c(OC2CCN(S(=O)(=O)C)CC2)cccc1)=O
### Response:
Cc1nc(CNC(=O)c2ccccc2OC2CCN(S(C)(=O)=O)CC2)cs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1ccn(c1[C@@H](c1ccccc1)NC(=O)N[C@@H](C)c1nccs1)C
### Response:
C[C@H](NC(=O)N[C@H](c1ccccc1)c1nccn1C)c1nccs1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)NC[C@H]1Cc2ccccc2O1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1ccc(CCNC(=O)[C@@]23CC[C@@](C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)cc1OC
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(N2CCN(CC2)C(N[C@H](CC(NC(C)C)=O)C)=O)ccc1)O
### Response:
CC(C)NC(=O)C[C@H](C)NC(=O)N1CCN(c2ccccc2O)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1noc(C)c1CCCNC(=O)NCCc1cc(F)cc(F)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)CNC(=O)[C@H](C)[NH+]1CCC[C@@H]1[C@@H]1CCCCC1=O
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1c(COC(=O)c2ccccc2OC(F)F)nnc1-c1ccccc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
C[C@@H](Sc1ccccn1)C(=O)NCCCn1ccc2ccccc21
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[C@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cc(F)ccc3F)CN2C1=O
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(NC(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c(Cl)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1nc2sc3c(c2c(=O)[nH]1)CC[C@H]([15*])C3
Fragment 2: [8*]C(C)(C)C
### Response:
CC(=O)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CC[C@H](C(C)(C)C)C4)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](C(=O)O[C@H]1CC[C@H](S(C)(=O)=O)C1)c1cccs1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#Cc1ccc(C(=O)O[C@@H](c2ccccc2)c2nccs2)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]([NH2+]CC1CCC1)c1ccccc1OC(F)F
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CS[11*]
Fragment 2: [5*]Nc1c(C)cccc1C
### Response:
Cc1cccc(C)c1NC(=O)CCCSCC(=O)N1CCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cccc(NS(=O)(=O)c2c(OC)ccc(C)c2)c1)C(=O)C
### Response:
COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C(C)=O)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [14*]c1nc(C)n[nH]1
### Response:
Cc1n[nH]c([C@@H]2CN(C(=O)Cc3cccs3)CCO2)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ncccc1NCc1cc(C)n(CC)c1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCOC(=O)c1cncc(-c2ccc(CO)cc2)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1ncc(N)c1NC(=O)c1ccccc1C(F)(F)F
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CN(C(=O)c1ccc2noc(-c3ccccc3)c2c1)c1ccccc1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc(NC(=O)C[NH+](C)CC(=O)NC2(c3ccccc3)CCC2)no1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1N(CC[NH+](C1)[C@H]1CCCC[C@@H]1O)Cc1cnn(c1)-c1ccccc1
### Response:
O[C@H]1CCCC[C@@H]1[NH+]1CCN(Cc2cnn(-c3ccccc3)c2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)[C@H](C)[NH+](C)Cc1nc2c(N)cccc2o1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(NCCCCn1cc[nH+]c1)NC[C@H]1CN2CCCC[C@@H]2CO1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]([8*])C
Fragment 2: [16*]c1cccc(Br)c1
### Response:
CCCC(=O)N[C@@H](C)c1cccc(Br)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH2+][C@H]1[C@H](C[NH+](CC2CC2)C2CC2)CCC1(C)C
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)c1cc(Cl)ccc1O)c1ccc(S(C)(=O)=O)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1N(CN1CCCC1=O)C(=O)c1c(F)cccc1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(cnn1CC)C[NH+]1C[C@@H](C(=O)NCCCC)CCC1
### Response:
CCCCNC(=O)[C@H]1CCC[NH+](Cc2cnn(CC)c2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C1[C@H](Nc2ccccc2O[C@H]2CCOC2)CCCN1Cc1ccccc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1cc(C)sc1SC
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(N2CCN([C@H]3CCC[NH+](Cc4[nH]c5ccccc5c4C)C3)CC2)cc1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC(C)n1c[nH+]cc1CN1CCC[C@H]([C@@H]2CCC[NH2+]2)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1CS[C@@H](c2cccs2)N1Cc1cccnc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN1C(N)=[NH+]C[C@@H]1c1ccc2c(c1)CCO2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc(SC(F)F)cc2)C1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(C(C)=O)cc1CC(=O)N(C)CC(=O)N(C)C
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Nc1cccc(NC(=O)c2ccc(=O)[nH]c2)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1F
Fragment 2: [1*]C(=O)c1ccco1
### Response:
Cc1nc2sc([C@@H](c3ccccc3F)N3CCN(C(=O)c4ccco4)CC3)c(O)n2n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(N(CC)CC)nc([nH+]c2c1cccc2)NCCc1cccs1
### Response:
CCN(CC)c1nc(NCCc2cccs2)[nH+]c2ccccc12 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1ccc(C)c(S(=O)(=O)Oc2ccc(C(=O)O[C@@H](C)c3nnc(C)o3)cc2)c1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCOCC1
Fragment 2: [1*]C(=O)c1cc([14*])no1
### Response:
CCC(CC)c1cc(C(=O)N2C[C@@H](N3CCOCC3)[C@@H](C)C2)on1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(C)c1OC1CCN(Cc2cnc(N3CCOCC3)nc2)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCC(CC)NC(=O)[C@@H](C)N1CCO[C@H](C(N)=S)C1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(N[C@@H]1C[C@@H]2CCCc3cccc1c32)[C@]1(O)CCSC1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
CCc1c(-c2ccccc2)n(CCCO)c2nc3c(c(=O)n(C)c(=O)n3C)n12
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[C@@]1(c2cncc3ccccc23)CCC[NH2+]1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+][C@H]1C=C[C@H](C(=O)N2CCCc3c(C(=O)[O-])cccc32)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [7*]Cc1ccco1
Fragment 2: [5*]NC(=S)N1CCCCC1
### Response:
O=C(/C=C\c1ccco1)NC(=S)N1CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12ncc(nc2cccc1)C(NC[C@H](c1c(C)ccs1)O)=O
### Response:
Cc1ccsc1[C@H](O)CNC(=O)c1cnc2ccccc2n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(c(n1)SC(F)F)C(N[C@@H]1[C@@H](C)C1)=O
### Response:
C[C@H]1C[C@@H]1NC(=O)c1cccnc1SC(F)F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cccc(OCC(=O)Nc2ccc(-c3cc[nH]n3)cc2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH+](C)C1(CNC(=O)c2ccccc2CN2C(=O)CNC2=O)CCCCCC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC[4*]
Fragment 2: [5*]N[C@H]([8*])C(N)=O
### Response:
NC(=O)[C@H](NC(=O)NCCOc1ccc(Cl)cc1)c1ccccc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1ccnn1C1CCCCC1)C(C(NCC[NH+](C)C1CCCC1)=O)=O
### Response:
C[NH+](CCNC(=O)C(=O)Nc1ccnn1C1CCCCC1)C1CCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(Cc1cccc(C)n1)C(=O)NC[C@@H](C)C(=O)[O-]
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CCC(=O)N2CCC(OCc3ccccc3C)CC2)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](NC(=O)[C@H]1CC=CCC1)c1ccc(F)c(F)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Oc1ccccc1N1CC[NH+](C[C@@H]2CCC[NH+]3CCCC[C@@H]23)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCc1c(C)nc2n(c1=O)C[C@@H](C(=O)NCCC1=CCCCC1)CS2
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CN([C@H]([C@H]([NH3+])C)c1c(cccc1)C)C[C@@H]1CCC[NH+]1CC
### Response:
CC[NH+]1CCC[C@H]1CN(C)[C@@H](c1ccccc1C)[C@@H](C)[NH3+] |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CN1C(=O)C(=O)N(CN2CCc3sccc3[C@H]2c2cccs2)C1=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CCS(=O)(=O)CCNC(=O)N[C@H](C)C(C)C
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C[C@H]1c2ccccc2CCN1C(C)=O)([C@@H](C#N)C(NC1CCCCC1)=O)=O
### Response:
CC(=O)N1CCc2ccccc2[C@@H]1CC(=O)[C@@H](C#N)C(=O)NC1CCCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1[nH+]ccn1C
Fragment 2: [8*]C[C@H](C)C[C@@H](C)Br
### Response:
C[C@@H](Cc1[nH+]ccn1C)C[C@@H](C)Br |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc2c(c1)NC[C@H]1CCCC[NH+]21
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC[C@@H](C)C[C@@H](C)NC(=O)N1CCC(NC(=O)c2ccccc2)CC1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [16*]c1ccccc1
### Response:
CCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@@H]1[C@@H](C#N)c1ccccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [3*]OC(F)F
### Response:
CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1S(C)(=O)=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(cnc1OCCNC(=O)N(C[C@H](C)O)C)C(F)(F)F)Cl
### Response:
C[C@H](O)CN(C)C(=O)NCCOc1ncc(C(F)(F)F)cc1Cl |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCSc1ccc(NC(=O)NC2(CO)CCCC2)cn1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Clc1ccc([C@H](NCCc2nnc3ccccn23)C2CC2)cc1Cl
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cnc(C)s1
Fragment 2: [4*]C[C@H]([8*])O
### Response:
Cc1ncc([C@@H](C)NC[C@@H](O)c2c(F)cccc2F)s1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CC(=O)c1ccc(OC[C@@H](O)CN2CCN(c3ccccc3)CC2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cnc(OC(C)C)c(c1NC[C@@H](C(C)C)C)N
### Response:
CC(C)Oc1ncnc(NC[C@H](C)C(C)C)c1N |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(NCCc1cccs1)c1ccccc1CSC1=NCCS1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)c2c[nH]cc2-c2ccc(F)cc2)cc1C(=O)N(C)C
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc2nc(NC(=O)c3ccc(COc4ccccc4C#N)o3)sc2c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@]1(C)Cc2ccccc2C(=O)O1
Fragment 2: [14*]c1nnn[n-]1
### Response:
C[C@@]1(C(=O)Nc2cccc(-c3nnn[n-]3)c2)Cc2ccccc2C(=O)O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(N[C@H]1COc2ccccc2C1)N1CCN(c2ccccc2F)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)NNC(=O)CSC
Fragment 2: [9*]n1cccc1
### Response:
CSCC(=O)NNC(=O)NCCn1cccc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc([16*])cc1
Fragment 2: [3*]OC(C)C
### Response:
CO[C@H](C)C(=O)Nc1ccc(OC(C)C)cc1 |
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