task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCCNC(=O)[C@@H]1N=NC2=C1C[C@H](C)CC2
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(/[NH+]=N\c1c(n(C)c2c1cc(C)cc2)O)N
### Response:
Cc1ccc2c(c1)c(/N=[NH+]\C(N)=O)c(O)n2C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(N([C@@H](CNC(c2oc3CCCC(=O)c3c2C)=O)C)C)cc1
### Response:
Cc1c(C(=O)NC[C@@H](C)N(C)c2ccccc2)oc2c1C(=O)CCC2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CN(S(=O)(=O)[C@@H](C)c2cnccn2)CC[NH2+]1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1cc(C)cn1
Fragment 2: [1*]C(=O)c1ccc([16*])cc1
### Response:
Cc1cnn(-c2ccc(C(=O)OC3(C4CC4)CC3)cc2)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(NC(=O)C(=O)NCc2cc(Cl)c3c(c2)OCCO3)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](NC(=O)c1cnn(-c2ccncc2)c1C)c1ccc(C)cc1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](NC(=O)CSc1nc2scc(-c3cccs3)c2c(=O)n1C)c1ccc(F)cc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(CS[C@H](c2ccccc2)N1c1ccccc1F)=O
### Response:
O=C1CS[C@H](c2ccccc2)N1c1ccccc1F |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H](NC(=O)c1ccc(C)cc1F)c1ccc(Cl)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
O=C(Cc1ccccc1Cl)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CS(=O)(=O)[C@H]1CCC[C@H](N2CCC(C#N)CC2)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1CCN(Cc2cc(F)cc(C#CCO)c2)CCN1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCC1(CC)C(=O)NC(=NNC(N)=S)NC1=O
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(Cl)c(Cl)c1
Fragment 2: [1*]C(=O)C[8*]
### Response:
O=C(Cc1ccc(Cl)c(Cl)c1)NC1COC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(=O)N[C@H]1CCCN(C(=O)N[C@H](CC(C)C)C[NH+](C)C)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc(N2C(=O)NC(=O)/C(=C\NCCc3c[nH]c4ccc(O)cc34)C2=O)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cc1ccc2ccccc2c1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[NH+](C)[C@H]1CC[C@@H](NC(=O)[C@H](Oc2ccc(F)c(F)c2)c2ccccc2)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1c(Cl)cccc1NC(=O)C(=O)NC[C@H](c1cccn1C)[NH+](C)C
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1c(N)cc(-c2nc3cc(Cl)ccc3o2)cc1N
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC[C@H](c1ccccc1)[C@@H]1CCCN1C(=O)C1C[C@@H](C)O[C@@H](C)C1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=S)c1nccn1-c1nccn(C2CC2)c1=O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
Cc1sc2nc(CN3CCOCC3)nc(Oc3ccc(NC(=O)c4ccco4)cc3)c2c1C
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC1(C)C[C@](C[NH3+])(Nc2cccc(Cl)c2)C(C)(C)O1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Fc1ccccc1N1CCN(c2nc3ccccc3[nH]2)CC1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCn1cc[nH+]c1CN1CCC(C(=O)N2CCCC2)CC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C/C=C/C
Fragment 2: [9*]n1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
### Response:
C/C=C/Cn1c(C)cn2c3c(=O)n(C)c(=O)n(C)c3nc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC
Fragment 2: [8*][C@@H](C)C[C@H](C)[NH3+]
### Response:
CCOc1cccc([C@@H](C)C[C@H](C)[NH3+])c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCC1
Fragment 2: [1*]C(=O)c1cccc(S([12*])(=O)=O)c1
### Response:
O=C(Nc1ccc(F)cc1)c1cccc(S(=O)(=O)N2CCCC2)c1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCc1noc(-c2ccc(C)c(NC(=O)N(C)Cc3nnc(C)n3C)c2)n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cc(NC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(-c2nc([O-])c3cnn(C)c3n2)n1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)[C@@H](C)O3)cc1F
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1cccc(F)c1
Fragment 2: [16*]c1cccc(F)c1
### Response:
CC[NH2+][C@@H](C)c1ccc(Oc2cccc(F)c2)c(F)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]S[C@H](C)CC
Fragment 2: [16*]c1ccccc1
### Response:
CC[C@@H](C)SCC(=O)Cc1nc(-c2ccccc2)cs1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH+]1CCc2cncnc2C1
Fragment 2: [1*]C(=O)[C@H]([4*])C
### Response:
C[C@H](C(=O)NCc1ccc2c(c1)OCO2)[NH+]1CCc2cncnc2C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(ccc(OCc2c(cc(cc2)Cl)Cl)c1)OC
### Response:
COc1ccc(OCc2ccc(Cl)cc2Cl)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C(C)(C)C
Fragment 2: [16*]c1ccccc1F
### Response:
CC(C)(C)c1cc(NC(=O)CCC(=O)N2CCN(c3ccccc3F)CC2)n(-c2ccccc2)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1ccc(NS(=O)(=O)c2c(C)cc(N3CCCCS3(=O)=O)cc2C)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)c([N+](=O)[O-])c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]([4*])c1cccc(F)c1
Fragment 2: [5*]N(C)C
### Response:
C[C@@H]1CCC[C@@H]1[NH2+]C[C@@H](c1cccc(F)c1)N(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(-c2nc(-c3ccnnc3)on2)cnc(cc1)-n1nc(cc1C)C
### Response:
Cc1cc(C)n(-c2ccc(-c3noc(-c4ccnnc4)n3)cn2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[C@@H]1CSc2ccccc21
Fragment 2: [6*]C(=O)[O-]
### Response:
CC[C@@H]1CCC[C@@](C[C@@H]2CSc3ccccc32)(C(=O)[O-])C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])[C@H]1CC(=O)N(Cc2ccccc2CN2CCCC2=O)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1cccc(c1OCC)C(=O)NC[C@@H](c1ccc(cc1)F)N1CCOCC1
### Response:
CCOc1ncccc1C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(CCCCC[C@H]1NC(=O)[C@H](C)Oc1ccccc1)C(=O)OC
### Response:
COC(=O)[C@H]1CCCCC[C@H]1NC(=O)[C@H](C)Oc1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C1NC(=O)c2ccccc2/C1=C\Nc1nc(-c2ccncc2)cs1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#CCCN(Cc1ccco1)C(=O)[C@@H]1C[C@H]2CC[C@@H]1O2
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)[C@H](C)C[NH+](C)Cc1cc(OC)c2c(c1)OCCO2
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCN(CC)C(=O)c1cnc(C23CC4CC(CC(C4)C2)C3)[nH]c1=O
### Response:
5 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1ccc(CNc2ccccc2C(C)C)nc1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCCOc1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@H](c1cc(Br)ccc1O)N2
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc([C@@H]2C(N)=NC(=O)N2C(C)C)ccc1O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cccc2c(C(NNC(c3cc(C)oc3C)=O)=O)cccc21
### Response:
Cc1cc(C(=O)NNC(=O)c2cccc3ccccc23)c(C)o1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C(=O)O[C@@H](C)[C@H]2CCCO2)cc1F
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[4*]
Fragment 2: [5*]Nc1ccc(Cl)cc1N[5*]
### Response:
O=C(CNc1ccc(Cl)cc1NC(=O)c1ccco1)Nc1ccc(F)c(Cl)c1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCOc1cc([C@H]2c3sc([S-])nc3SC[C@@H]2C=O)ccc1O
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)Oc1cccc(C(=O)Nc2ccc(-c3nc4ccccc4[nH]3)cc2)c1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)c1sc(NC(=O)CS(=O)(=O)c2ccc(Cl)cc2)nc1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
[NH3+]C1C[C@H]2CC[C@@H](C1)N2c1ccc2nccnc2n1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)/C=C/C1CCCCC1)c1cccc(C#N)c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cn1ccc2c(CO)cccc21
Fragment 2: [8*]Cc1ccc(Cl)cc1
### Response:
OCc1cccc2c1ccn2Cc1ccc(Cl)cc1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
O=C(c1cc([N+](=O)[O-])ccc1Cl)N1CCN(Cc2ccc3c(c2)OCO3)CC1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+][C@@H](C)C(C)C
Fragment 2: [4*][C@@H](C)C(C)C
### Response:
CC(C)[C@H](C)[NH2+][C@H](C)C(=O)N1CCN(c2ccccc2)CC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc2ccccc2c1
Fragment 2: [15*][C@@H]1CCN(S(=O)(=O)N(CC)CC)C[C@H]1O
### Response:
CCN(CC)S(=O)(=O)N1CC[C@@H](c2ccc3ccccc3c2)[C@H](O)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H]1CN(C(=O)[C@@H]2CCS(=O)(=O)C2)C[C@H](C)O1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1nc(CSCC(=O)N2CCCC[C@H]2c2nc3ccccc3s2)no1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
c1ccc(-n2nnnc2NC[C@@H]2CCOC2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(CC1CCC1)C(=O)[C@@H]1Cc2[nH+]c[nH]c2CN1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1n(CC2CCN(C(=O)c3c(cccc3)F)CC2)c(=O)ccc1-c1ccc(OC)cc1
### Response:
COc1ccc(-c2ccc(=O)n(CC3CCN(C(=O)c4ccccc4F)CC3)n2)cc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(Oc2ncccn2)CC1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1sc(C)nc1C
Fragment 2: [5*]N1C[C@@H](C)[C@@H]([15*])C1
### Response:
COC(=O)[C@H]1CN(C(=O)c2sc(C)nc2C)C[C@H]1C |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(-c2ccc(NC(=O)[C@@H]3CC(=O)N(C(C)C)C3)cn2)c(C)c1Cl
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c2nc(n(c2cc(c1)C(F)(F)F)CCC)SCC(NC(=O)NC(C)(C)C)=O
### Response:
CCCn1c(SCC(=O)NC(=O)NC(C)(C)C)nc2ccc(C(F)(F)F)cc21 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1ccccc1C1=C[C@H]([C@H]2NC(c3cccc(F)c3)=NO2)N=N1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)Nc1ccc(C(=O)N[C@@H](C)[C@H](C)N2CCOCC2)cc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(F)(F)Oc1c(NC(C(=O)N2CC[C@@H]([NH+]3CCCC3)C2)=O)cccc1
### Response:
O=C(Nc1ccccc1OC(F)F)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccccc1F
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(C[C@H]1C(N(Cc2ccccc2)[C@H](C)c2n1c1c(cccc1)n2)=O)=O)c1ccccc1OC
### Response:
COc1ccccc1CNC(=O)C[C@H]1C(=O)N(Cc2ccccc2)[C@H](C)c2nc3ccccc3n21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@@H](CCS1(=O)=O)CNC(CCOc1c(C)cccc1C)=O
### Response:
Cc1cccc(C)c1OCCC(=O)NC[C@@H]1CCS(=O)(=O)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC/[NH+]=C(\NCc1ccc(Cl)nc1)NC[C@@H]1Cc2ccccc2O1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(F)(Oc1ccc(NC(=O)c2cc(n(c(=O)n2)-c2ccccc2)[O-])cc1)F
### Response:
O=C(Nc1ccc(OC(F)(F)F)cc1)c1cc([O-])n(-c2ccccc2)c(=O)n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1[nH]nc2cc([N-]S(=O)(=O)c3ccc4ccccc4c3)ccc12
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
COc1ccc(NC(=O)Cn2cnc3c([nH]c4ccc(C)cc43)c2=O)c(C)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
Cc1nc2ccc(C(=O)N3CCC(=O)N(CC4CC4)[C@@H](C(C)C)C3)cc2nc1C
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@H]1CC=CCC1
Fragment 2: [5*]N1Cc2ccccc2N(C)C[C@H]1CC
### Response:
CC[C@@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1CC=CCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [14*]c1nn2c([14*])nnc2s1
### Response:
C[NH+]1CCN(C(=O)Cc2cccc(-c3nn4c(CC(=O)N5CC[NH+](C)CC5)nnc4s3)c2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCN1C(=O)c2ccc(C(=O)Nc3ccc(OCC(=O)[O-])cc3C)cc2C1=O
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#CCSC1[NH+]=c2ccccc2=[NH+]1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CCN(C(=O)CCCC(NN1CCCCC1)=O)CC
### Response:
CCN(CC)C(=O)CCCC(=O)NN1CCCCC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(C)cccc1)NC(=O)[C@H](C)Sc1nnc(n1C)-c1c(OC)cccc1
### Response:
COc1ccccc1-c1nnc(S[C@@H](C)C(=O)Nc2ccccc2C)n1C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccccc1[S@@](=O)CCC(=O)NCc1ccc(F)cc1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccccc1O[C@@H](C)CNC(=O)CC(C)C
### Response:
4 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[C@H](C(N)=O)c2ccccc21
Fragment 2: [1*]C(=O)c1cccc(Cl)c1
### Response:
NC(=O)[C@H]1CCN(C(=O)c2cccc(Cl)c2)c2ccccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [9*]n1cncn1
### Response:
CN(Cc1ccccn1)C(=O)Nc1cccnc1-n1cncn1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1nnc2n1CCC[C@H]2NC(=O)NCc1ccccc1C[NH+](C)C
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1c(SC)ccc(CNC(N2[C@@H](CCC2)c2n(cnn2)C)=O)c1
### Response:
CSc1ccc(CNC(=O)N2CCC[C@H]2c2nncn2C)cc1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(C)CCN(CC1)c1nn2c(s1)ncc(c2=O)C(NCc1cc(C)ccc1)=O
### Response:
Cc1cccc(CNC(=O)c2cnc3sc(N4CCC(C)CC4)nn3c2=O)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cc([16*])c(C#N)c(N)n1
Fragment 2: [9*]n1cccc1[14*]
### Response:
N#Cc1c(-c2cccn2-c2nccs2)cc(-c2ccccn2)nc1N |
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