drug
stringlengths 16
106
| solution
listlengths 6
6
|
|---|---|
Cc1ccc(-c2ccccc2C[C@@H]2CN(C(=O)c3ccc(C)s3)CCNC2=O)cc1
|
[
0,
0,
0,
0,
0,
1
] |
CC(=O)Nc1ccc(S(=O)(=O)N2CC(OCc3ccccc3F)C2)cc1
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1ccccc1NC(=O)CCSC1COC1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@H]1CC(C(=O)N(CC[NH+](C)C)Cc2ccc(C#N)cc2)C[C@H](C)O1
|
[
0,
0,
1,
0,
0,
0
] |
CCN1CCN[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O
|
[
0,
0,
0,
0,
0,
1
] |
CC(=O)c1ccc(F)c(-c2cc(C)cc3c2O[C@@H](CNC(=O)[C@@H]2CCOC(C)(C)C2)C3)c1
|
[
0,
0,
0,
0,
0,
1
] |
CCS[C@@H]1CC[C@@H](Nc2ccc(C#N)cc2F)C1
|
[
0,
0,
1,
0,
0,
0
] |
O=[N+]([O-])c1cccc([C@H]2Nc3ccc(S(=O)(=O)NCc4ccccc4)cc3[C@@H]3C=CC[C@@H]23)c1
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1ccccc1OCc1ccc(C(=O)N2CCN(Cc3cc(=O)n4ccsc4[nH+]3)CC2)o1
|
[
0,
0,
1,
0,
0,
0
] |
CCC[NH+]1CCC(CNC(=O)N[C@@H](C)c2cccc(C#N)c2)CC1
|
[
0,
0,
1,
0,
0,
0
] |
COc1cc(CC(=O)O[C@@H](C)c2cccc(C#N)c2)ccc1C
|
[
0,
0,
1,
0,
0,
0
] |
COC(=O)C[C@@H]1CN(C/C=C/c2ccc(C#N)cc2)CCO1
|
[
0,
0,
1,
0,
0,
0
] |
C[NH+](C)[C@@H]1CCCN(C(=O)c2ccccc2C#N)CC1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(-c2csc([C@@H](C#N)C(=O)CCC3CCCC3)n2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
COc1cccc([C@H](CC(=O)[O-])NS(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(C)=O)c1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1ccc(C(C)C)cc1OS(=O)(=O)c1cccc(C(=O)N(C)C)c1
|
[
1,
0,
0,
0,
0,
0
] |
C[C@H]1CCCCN1S(=O)(=O)c1ccc(NC(=O)c2ccncc2)cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1nc(SCC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c(C(N)=O)c(C)c1C
|
[
0,
1,
0,
0,
0,
0
] |
O[C@@H]1CCc2cc3ccc4cccc5ccc(c2[C@H]1O)c3c45
|
[
0,
0,
0,
0,
0,
1
] |
CCOC(=O)Nc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1
|
[
0,
1,
0,
0,
0,
0
] |
Cc1cc(C#N)ccc1C(=O)Nc1ccccc1C(=O)C(C)C
|
[
0,
0,
1,
0,
0,
0
] |
CCc1nnc(Sc2cc(C#N)cc([N+](=O)[O-])c2C)n1N
|
[
0,
0,
1,
0,
0,
0
] |
O=[N+]([O-])c1ccc(OC(Cl)(Cl)Cl)c(C(F)(F)F)c1
|
[
0,
0,
0,
0,
1,
0
] |
CCCNC(=O)c1cccc(C(=O)NNC(=O)c2cccc(C#N)c2)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(/C=C/C=C/C(=O)c2occc2Br)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CC(=O)c1ccccc1NCCCOc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1c(N[C@H](CO)c2ccccc2F)cc(C#N)cc1[N+](=O)[O-]
|
[
0,
0,
1,
0,
0,
0
] |
C/C(=N/NC(=O)C[n+]1ccccc1)c1ccc(-c2ccccc2)cc1
|
[
0,
0,
0,
0,
0,
1
] |
CC[C@H](Oc1ccccc1C)C(=O)Nc1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1cc2c3c(c1)CCc1cc(C)cc(c1-3)CC2
|
[
0,
0,
0,
0,
0,
1
] |
CCN(CC)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)N3CCO[C@@H](C)C3)CC2=O)cc1
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1ccccc1COc1ccc(C(=O)Nc2nncs2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CCCc1c(C(=O)O/N=C/c2ccc(C#N)cc2)cnn1-c1ccc(Cl)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CCOc1cc(C#N)cc(Br)c1OS(=O)(=O)c1cccs1
|
[
0,
0,
1,
0,
0,
0
] |
COc1cc(C#N)ccc1OCC(=O)N[C@@H](C)c1cc(C)sc1C
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccccc1NS(=O)(=O)c1ccc2c(c1)C(C)(C)CN2CC(=O)N1CCCC1
|
[
0,
1,
0,
0,
0,
0
] |
C[C@H](NC(=O)N1C[C@H](C)C[C@H]1c1cccc(F)c1)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(N[C@@H]2CC[C@@H]([NH3+])C2)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@H](NC(=O)Cc1ccccc1Br)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
CCN(Cc1ccc(Cl)s1)C(=O)Nc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@H]1CN(c2ccc(C#N)c([N+](=O)[O-])c2)C[C@@H]1C
|
[
0,
0,
1,
0,
0,
0
] |
CN(Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccc(C#N)cc1
|
[
0,
0,
1,
0,
0,
0
] |
COc1cc(C#N)ccc1Oc1nc(C)c(C(=O)[O-])s1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc(Cn2c(=O)c3ccccc3n3c(-c4ccc(C#N)cc4)nnc23)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1cccc(C#N)c1)C2
|
[
0,
0,
1,
0,
0,
0
] |
CO[C@@]1(C)C[C@@H](NS(=O)(=O)Cc2cccc(C#N)c2)C1(C)C
|
[
0,
0,
1,
0,
0,
0
] |
C[C@@H](C(=O)Nc1cccc(C#N)c1)[NH+]1CCC([C@H](O)c2nccn2C)CC1
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)CC[C@H](C)NS(=O)(=O)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1ccc(COC(=O)c2ccccc2F)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[NH+]1CC[C@@H](CNc2ccc(C#N)c([N+](=O)[O-])c2)C1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccc(/C=N/c2ccccc2C#N)s1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@H]1[N-]S(=O)(=O)c2ccccc2S(=O)(=O)OC1=O
|
[
1,
0,
0,
0,
0,
0
] |
CC(=O)Nc1cccc(CNc2ccc3cc(C#N)ccc3n2)c1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1n[nH]cc1NC(=O)C(=O)Nc1ccc(-c2ccccc2)cc1
|
[
0,
0,
0,
0,
0,
1
] |
COc1ccc2c(c1)N(C(=O)CCSc1ccccn1)C[C@@H](C)O2
|
[
0,
0,
0,
0,
0,
0
] |
[NH3+][C@@H](c1ccc(-c2ccccc2)cc1)[C@H]1CSCCS1
|
[
0,
0,
0,
0,
0,
1
] |
Cc1cc(C(=O)N2CCC(C)CC2)ccc1[N-]S(=O)(=O)c1cccc(C#N)c1
|
[
0,
0,
1,
0,
0,
0
] |
CCn1nnnc1-c1cccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c1
|
[
0,
1,
0,
0,
0,
0
] |
CCOCc1nc(C)cc(NS(=O)(=O)c2ccc(N)cc2)n1
|
[
0,
1,
0,
0,
0,
0
] |
CCCN1CCN(C(=O)c2cc(C)nc(N)n2)[C@@H](Cc2ccccc2-c2ccccc2)C1=O
|
[
0,
0,
0,
0,
0,
1
] |
CC(=O)NCc1ccc(C(=O)O[C@H](C)c2cccc(C#N)c2)s1
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)C(C)(C)CCl)cc2)n1
|
[
0,
1,
0,
0,
0,
0
] |
Cn1cc[nH+]c1[C@H](Nc1cccc(F)c1C#N)c1ccc(F)cc1
|
[
0,
0,
1,
0,
0,
0
] |
C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc([O-])no1
|
[
0,
0,
1,
0,
0,
0
] |
N#Cc1cc(C(F)(F)F)ccc1NC[C@@H]1CN2CCCC[C@@H]2CO1
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccccc1-c1ccccc1C[C@@H]1CN(C(=O)[C@H]2C[C@@H]2C)CCNC1=O
|
[
0,
0,
0,
0,
0,
1
] |
C[C@H]1CC(C(=O)N2CCC(Oc3cccc(C#N)c3)CC2)C[C@H](C)O1
|
[
0,
0,
1,
0,
0,
0
] |
NS(=O)(=O)c1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
|
[
0,
1,
0,
0,
0,
0
] |
C/C(=N\NC(=O)COc1ccc(Br)cc1C#N)c1ccc(Br)s1
|
[
0,
0,
1,
0,
0,
0
] |
CCN(c1ccccc1)S(=O)(=O)c1ccc(NC(=O)c2cc(-c3cccc(C)c3O)n[nH]2)cc1
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1ccc(/C=C/C[NH2+]C[C@@H]2CC(=O)Nc3ccccc32)cc1
|
[
0,
0,
1,
0,
0,
0
] |
CS(=O)(=O)c1ccccc1NC1CCN(c2ccc(C#N)cc2)CC1
|
[
0,
0,
1,
0,
0,
0
] |
COc1cc2c(cc1NC(=O)[C@H](C)NC(N)=O)oc1ccccc12
|
[
0,
0,
0,
0,
0,
1
] |
CN(Cc1ncnn1C)C(=O)COc1ccccc1C#N
|
[
0,
0,
1,
0,
0,
0
] |
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)n1
|
[
0,
1,
0,
0,
0,
0
] |
N#Cc1cccc(NC(=O)CSCc2ccc(F)cc2)c1
|
[
0,
0,
1,
0,
0,
0
] |
O=C(Nc1ccc(S(=O)(=O)N2CCCC2)cc1Cl)C1=COCCO1
|
[
0,
1,
0,
0,
0,
0
] |
C[C@]1(c2cccc(C#N)c2)NC(=O)N(CCOc2ccc(Cl)cc2)C1=O
|
[
0,
0,
1,
0,
0,
0
] |
CC(C)n1c(S[C@@H](C)C(=O)Nc2cccc(C#N)c2)nnc1N(C)C
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccc2c(c1)C=C(C(=O)N(C)c1cccc(C#N)c1)CO2
|
[
0,
0,
1,
0,
0,
0
] |
Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)N1CCN(C=O)CC1
|
[
0,
1,
0,
0,
0,
0
] |
C[C@H](OC(=O)c1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N
|
[
0,
0,
1,
0,
0,
0
] |
CC[C@@H](C)N(C)S(=O)(=O)c1cc([N+](=O)[O-])c(NC)cc1C
|
[
0,
1,
0,
0,
0,
0
] |
NNC(=O)c1cccc2c1-c1ccccc1C2=O
|
[
0,
0,
0,
0,
0,
1
] |
CC(C)NC(=O)[C@@]1(Cc2cccc(-c3ccccc3)c2)CN(C(=O)C2CCC2)CCO1
|
[
0,
0,
0,
0,
0,
1
] |
C[C@H]1[NH2+]CC[C@H]1C(=O)Nc1ccc(S(N)(=O)=O)cc1
|
[
0,
1,
0,
0,
0,
0
] |
C[C@H](Oc1cccc(C#N)c1)C(=O)N1CCC(OC[C@H]2CCCO2)CC1
|
[
0,
0,
1,
0,
0,
0
] |
COc1ccccc1[C@@H](NC(=O)NNc1cccc(C#N)c1)c1nccn1C
|
[
0,
0,
1,
0,
0,
0
] |
CCNC(=O)[C@]1(Cc2ccc(-c3cccc(C)c3)cc2)CN(C(=O)c2cnccn2)CCO1
|
[
0,
0,
0,
0,
0,
1
] |
C[C@@H]1CN(S(=O)(=O)c2ccc(NC(=O)c3cc(Cl)c4c(c3)OCO4)cc2)C[C@@H](C)O1
|
[
0,
1,
0,
0,
0,
0
] |
CC(=O)CCc1ccc(OS(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)cc1
|
[
1,
0,
0,
0,
0,
0
] |
COc1ccc(NC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(-c3ccccc3)cc2)cc1
|
[
0,
0,
0,
0,
0,
1
] |
COc1cc(C=O)ccc1OS(=O)(=O)c1cc(C)ccc1C
|
[
1,
0,
0,
0,
0,
0
] |
Cc1nn2c(ncc3c(=O)n(-c4ccccc4C#N)ccc32)c1-c1cccc(Cl)c1
|
[
0,
0,
1,
0,
0,
0
] |
CCOc1cc(C=O)cc(Br)c1OS(=O)(=O)c1ccc(C)cc1
|
[
1,
0,
0,
0,
0,
0
] |
Cc1cc(S(=O)(=O)[O-])c2ccccc2c1N
|
[
1,
0,
0,
0,
0,
0
] |
OCc1nc2ccc(-c3ccc4c(c3)OCCO4)cc2[nH]1
|
[
0,
0,
0,
0,
0,
1
] |
N#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
|
[
0,
1,
0,
0,
0,
0
] |
NS(=O)(=O)c1ccc(NC2=CC(=O)N(CCc3ccccc3)C2=O)cc1
|
[
0,
1,
0,
0,
0,
0
] |
O=C1COc2cc(S(=O)(=O)N[C@@H]3C[C@H]3c3cccc(F)c3)c(Cl)cc2N1
|
[
0,
1,
0,
0,
0,
0
] |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.