task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CO[C@]1(C)C[C@@H]([NH+](C)CCN2C(=O)CNC2=O)C1(C)C
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)N1CC[C@H](NC(=O)C2C(C)(C)C2(C)C)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C([C@@H]([NH2+][C@H]1CCCc2c1cc(Br)cc2)CCO)SC
### Response:
CSC[C@H](CCO)[NH2+][C@H]1CCCc2ccc(Br)cc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(NC(=O)Nc1cccc2cccnc12)C(N)=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(C[8*])cc1
Fragment 2: [1*]C(=O)c1ccc(Cl)c(Cl)c1
### Response:
O=C(Nc1ccc(CN2CCCC2=O)cc1)c1ccc(Cl)c(Cl)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(-c2cnc(CCC(=O)N(C)C3CCOCC3)o2)cc1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C)cc(c(C)c1)NC(=O)CN1C(=S)S[C@@H](C1=O)CC
### Response:
CC[C@H]1SC(=S)N(CC(=O)Nc2cc(C)ccc2C)C1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [15*][C@@H]1CCO[C@]2(CCOC2)C1
Fragment 2: [3*]Oc1cccnc1N
### Response:
Nc1ncccc1O[C@@H]1CCO[C@]2(CCOC2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1Cl)CNC(COc1c(Br)cc(cc1)F)=O
### Response:
O=C(COc1ccc(F)cc1Br)NCc1ccc(Cl)cc1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
CCC(CC)(C(=O)c1ccco1)[NH+]1CCCC1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC(C1)N(CC)S(c1ccc2[nH]c(=O)[nH]c(=O)c2c1)(=O)=O
### Response:
CCN(C1CCCC1)S(=O)(=O)c1ccc2[nH]c(=O)[nH]c(=O)c2c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)CCCN1C[C@@H](C)OC[C@@H]1c1ccccc1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C)C([C@H](CNC(=O)C)[NH+](C)C)CC
### Response:
CCC(CC)[C@H](CNC(C)=O)[NH+](C)C |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[NH+](CCCNC(=O)[C@@H]1CCO[C@H]1C)C(C)C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccccc1[C@H]1N[C@@H](C[NH+]2CCC[C@@H]2c2nc3ccc(F)cc3[nH]2)[C@H](C)O1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(C(C)C)c(CO)sc(n1)N(CCCCC)C
### Response:
CCCCCN(C)c1nc(C(C)C)c(CO)s1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCCC(=O)Nc1nnc(SCC(=O)N2[C@H](C)CCC[C@H]2C)s1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COC(=O)[C@@H]1CN(C(=O)c2cnns2)C[C@H]1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)[C@](O)(c1ccc(C(=O)[O-])cc1)c1ccc(C(F)(F)F)cc1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1c([C@@H]2CCC[NH+]2CCCOC(=O)NC(N)=O)cnn1C
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COc1cccc(O[C@@H]2CC[C@H]([NH3+])C2)n1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(CC(=O)NC[C@H](C2CC2)[NH+](C)C)cc1O
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H]1CC[C@@](C#N)([C@H](O)C2CC2)C1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C([O-])c1cc(-c2ccc(F)c(C(F)(F)F)c2)cnc1O
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Oc1nc(ccc1N)Oc1cccc(Cl)c1Cl)CC
### Response:
CCCOc1nc(Oc2cccc(Cl)c2Cl)ccc1N |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [13*][C@@H]1N=[NH+]C(=S)N1/N=C/c1c(OC)cc(OC)cc1OC
Fragment 2: [16*]c1ccc(Cl)cc1
### Response:
COc1cc(OC)c(/C=N/N2C(=S)[NH+]=N[C@H]2c2ccc(Cl)cc2)c(OC)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC([C@@H]1CC[C@@H](CCC1)[NH+](CC(=O)[O-])CC=C)(C)C
### Response:
C=CC[NH+](CC(=O)[O-])[C@@H]1CCC[C@H](C(C)(C)C)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1cccc(S(=O)(=O)N(C)Cc2c(C)nn(-c3ccccc3)c2C)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC[C@H]1CCC[NH+](Cc2cc(C)n(Cc3ccco3)c2C)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COCC[C@@H](C)C(=O)N(C)[C@H](C)c1ccc(-n2cncn2)cc1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC[NH+](CC)CC
Fragment 2: [1*]C(=O)NCC[4*]
### Response:
CC[NH+](CC)CCNC(=O)N1CCC[C@@H](OC)C1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](NC(=O)Nc1ccccc1)C(=O)N[C@H](C)c1ccc(OC(F)F)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1ccccc1NC(=O)NCc1c(-n2cccc2)sc2c1CCCC2
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1cc(C(=O)N[C@@H]2CCCC[C@@H]2C[NH+](C)C)n(C)n1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1cc(/C(=C/C(O[C@H]2CS(CC2)(=O)=O)=O)C)ccc1
### Response:
COc1cccc(/C(C)=C/C(=O)O[C@@H]2CCS(=O)(=O)C2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[4*]
Fragment 2: [1*]C(=O)CCN[5*]
### Response:
C[C@@H]1C[C@@H]1NC(=O)CCNC(=O)NC12CC3CC(CC(C3)C1)C2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@@H]1CCC[C@@H]1[15*]
Fragment 2: [1*]C(=O)CC[4*]
### Response:
CC(C)CC[C@H]1CCC[C@H]1NC(=O)NCCC(=O)N(C)C |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1Cc2ccccc2[C@@H]1NC(=O)c1ccc2c(c1)C(=O)NC2=O
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H](N[C@H](CO)c1cnn(C)c1)c1cccc(F)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(C)cccc1NC(=O)[C@H](NS(=O)(=O)c1cc2C[C@@H](C)N(C(C)=O)c2cc1)C(C)C
### Response:
CC(=O)N1c2ccc(S(=O)(=O)N[C@@H](C(=O)Nc3cccc(C)c3)C(C)C)cc2C[C@H]1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(CN(C(=O)OC(C)(C)C)C)N1CCCC[C@@H]1C(NC)=O
### Response:
CNC(=O)[C@H]1CCCCN1C(=O)CN(C)C(=O)OC(C)(C)C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(Cc2sc(CC(C)C)nc2)CCN(c2c3c(ncn2)ccs3)CC1
### Response:
CC(C)Cc1ncc(CN2CCN(c3ncnc4ccsc34)CC2)s1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CCC(=O)Nc1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@H](c1ccc(O)cc1O)N2
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[S@@](=O)c1ccc(CNC(=O)N[C@@H]2CCCC[C@@H]2OC2CCCC2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(cc1)F)COc1cccc(c1)[C@@H](C(=O)[O-])[NH3+]
### Response:
[NH3+][C@H](C(=O)[O-])c1cccc(OCc2ccc(F)cc2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1[16*]
Fragment 2: [1*]C(=O)NCC[4*]
### Response:
C[NH+]1CCN(c2ccccc2NC(=O)NCCN2CCOCC2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1ccccc1NC(=O)C[C@@H]1CSc2nc3c(cnn3-c3ccc(C)cc3C)c(=O)n21
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1noc(C)c1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#CCCNC(=O)COc1ccc(C(=O)[O-])nc1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(/C=C2\SC(=O)N(c3cccc(O)c3)C2=O)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCC(=O)NCCOc1ccc2nnc(-c3ccc(F)cc3)n2n1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(F)c(N[C@H](C[NH3+])c2cccc(C)c2C)c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c2sccc2n2c(nnc2CSc2cccc(c2)F)n1C)=O
### Response:
Cn1c(=O)c2sccc2n2c(CSc3cccc(F)c3)nnc12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(Cl)ccc1OC[C@H](O)CN1CCN(c2cccc(Cl)c2)CC1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(C)c2c(c1)[C@@H]([NH2+]C[C@H]1CCN(S(C)(=O)=O)C1)CCO2
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(CSc2nnc(N3CCOCC3)n2C[C@@H]2CCCO2)no1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COCc1ccccc1NC(=O)NCCn1c(C2CC2)n[nH]c1=S
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC#N
Fragment 2: [1*]C(=O)c1ccccc1S[11*]
### Response:
N#CCSc1ccccc1C(=O)Nc1ccc(F)c(Cl)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CC[C@@H]([15*])[C@H]1C
Fragment 2: [1*]C(=O)C1CC1
### Response:
C[C@@H]1[C@H](C(=O)[O-])CCN1C(=O)C1CC1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)CCc3ccccc3)CC2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=[N+]([O-])c1cnc(NCCc2ccc(F)cc2)c(Br)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1nnc([14*])s1
Fragment 2: [5*]Nc1nnc(C[8*])s1
### Response:
Cn1cnc(CNC(=O)Nc2nnc(Cc3cccc(F)c3)s2)n1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ccccc1
Fragment 2: [5*][NH+]1C[C@H](CO)CC[C@@H]1C
### Response:
C[C@H]1CC[C@@H](CO)C[NH+]1Cc1ccn(Cc2ccccc2)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CSC1[NH+]=c2ccccc2=[NH+]1)N[C@H]1Nc2ccc([N+](=O)[O-])cc2S1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(nc(C)cc1C(N(Cc1ccccc1C)Cc1cccnc1)=O)cccc2
### Response:
Cc1cc(C(=O)N(Cc2cccnc2)Cc2ccccc2C)c2ccccc2n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1NC(=O)C(=O)N[C@@H]1CC[C@H](C1)SC)SC(F)F
### Response:
CS[C@@H]1CC[C@@H](NC(=O)C(=O)Nc2ccc(SC(F)F)cc2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1cccc2n1nc(n2)NC1CC[NH+](C)CC1
### Response:
Cc1cccc2nc(NC3CC[NH+](C)CC3)nn12 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC[C@H](C)NC(=O)c1ccc2oc(C(C)C)nc2c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Nc1n(C2CCCCC2)nc(C(C)(C)C)c1[N+]([O-])=O
### Response:
CC(C)(C)c1nn(C2CCCCC2)c(N)c1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@H]1CCC[C@]1(C(=O)[O-])c1ccc2c(c1)OCO2
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc([C@H](NC(=O)[C@H]2CCO[C@@H]2C)c2ccccc2F)no1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(c1c[nH]c2ccc(F)cc12)N(CC1CC1)CC(F)(F)F
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C([1*])=O
Fragment 2: [5*]N[C@H](C)CC
### Response:
CC[C@@H](C)NC(=O)C(=O)NCCOC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CCCCO[3*]
Fragment 2: [3*]Oc1cccc(C)c1
### Response:
Cc1cccc(OCCCCC(=O)N2CCC[NH+](C(C)C)CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(S(=O)(=O)CC(=O)N[C@H](C)C(C)C)[n-]c1Cc1ccccc1
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C2=NO[C@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(Cc3cccnc3)C(=O)[C@H]42)cc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CC[C@@H](c4ccccc4)C3)C2=O)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(Cl)c(c([C@@H]2Nc3c(cccc3[C@H]3C=CC[C@H]32)C(NC(C)(C)C)=O)cc1)Cl
### Response:
CC(C)(C)NC(=O)c1cccc2c1N[C@@H](c1cccc(Cl)c1Cl)[C@@H]1CC=C[C@H]21 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)c1sc(NC(=O)Cc2csc(C(C)C)n2)nc1C1CC1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)c1cc(C(=O)NC[C@@H]2Cc3cccc(-c4ccncc4)c3O2)[nH]n1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(N1C[C@@H](C(Nc2c(C)cccc2C)=O)CCC1)(Cc1c(C)cccc1)(=O)=O
### Response:
Cc1ccccc1CS(=O)(=O)N1CCC[C@H](C(=O)Nc2c(C)cccc2C)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)c1nc([C@H]2CCCN2c2ncc(C#N)cc2Cl)no1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(OC)c(OC)cc(c1[C@@H](C)NC(Nc1nccs1)=O)C
### Response:
COc1cc(C)c([C@@H](C)NC(=O)Nc2nccs2)cc1OC |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(NC)c1ccc(cc1)NC(=O)COc1ccc(cc1)C(C)C
### Response:
CNC(=O)c1ccc(NC(=O)COc2ccc(C(C)C)cc2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H](NC(=O)c1ccc(C=O)cc1)c1noc(Cc2ccccc2)n1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CC1(C)C[C@@](O)(CC[C@@H]2CCCO2)C(C)(C)O1
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)[C@H](CS)CN1C[C@H](C)O[C@@H](C)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[S@@](C)(=O)c1ccc(cc1)C[NH2+]CCC1CCCC1
### Response:
C[S@@](=O)c1ccc(C[NH2+]CCC2CCCC2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
CC(C)(C)NC(=O)/C=C/c1cc(c(c(OC)c1)OCC)Cl
### Response:
CCOc1c(Cl)cc(/C=C/C(=O)NC(C)(C)C)cc1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CNC(=O)NCC(=O)N[C@H](c1ccccc1)c1ccc(F)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
N#Cc1ccc(NC(=O)CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1nc2c(C)cccc2s1
Fragment 2: [1*]C(=O)c1cc(F)c(F)cc1Cl
### Response:
Cc1cccc2sc(NC(=O)c3cc(F)c(F)cc3Cl)nc12 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
Cc1ccccc1-n1ncc([C@@H](C)NC(=O)c2cc(C(C)C)nc(N)n2)c1C
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1cccc(-c2cnco2)c1)[C@@H]1COc2ccccc2O1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC(C)(C)C#C
Fragment 2: [4*]C(C)(C)C#C
### Response:
C#CC(C)(C)NC[C@H]1CN(C)CCO1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1C
Fragment 2: [5*]Nc1ccc2[nH]ncc2c1
### Response:
Cc1ccccc1CNc1ccc2[nH]ncc2c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C=CCN1C(N)=[NH+]C[C@@]12CCC[NH+](C(C)C)CC2
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCNC(=O)c1cccc(NC(=O)NNc2ccc(Cl)nn2)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc2c(c1C)[C@@H]([NH2+][C@H](CO)c1cc(F)c(F)c(F)c1)CCO2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(C(=O)NC[C@@H](c1cccs1)[NH+]1CCC(C)CC1)Oc1ccc(cc1)C#N
### Response:
CC1CC[NH+]([C@@H](CNC(=O)COc2ccc(C#N)cc2)c2cccs2)CC1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.