Datasets:
Derify
/
augmented_canonical_druglike_QED_43M

Dataset card Data Studio Files
xet
Community
1
smiles
stringlengths
7
104
canonical_smiles
stringlengths
7
104
CCC1CC(CN1C(=O)C2=CC=CC=C2C3=CC=CC=C3)OC(=O)C
CCC1CC(OC(C)=O)CN1C(=O)c1ccccc1-c1ccccc1
CC1(CCN(C1)C(=O)NC2=NC=C(S2)CC3=CC=CC=C3F)C(=O)O
C1N(CC(C)(C(=O)O)C1)C(Nc1sc(cn1)Cc1c(F)cccc1)=O
CSC1CCC(CC1)NS(=O)(=O)C2=CC=C(O2)CN
CSC1CCC(NS(=O)(=O)c2ccc(CN)o2)CC1
CCCNC(C1CCCOC1)C2=C(C=C(C=C2)F)Cl
CCCNC(c1ccc(F)cc1Cl)C1CCCOC1
CCOC1=CC=C(C=C1)C#CC2=CC(=C(C=C2)F)F
CCOc1ccc(C#Cc2ccc(F)c(F)c2)cc1
CCCNC(CC1=NN(N=N1)C)C2=C(C=CC=C2F)OC
CCCNC(Cc1nnn(C)n1)c1c(F)cccc1OC
C1=CC(=O)N(C=C1N)CCCN2C=C(C=CC2=O)Br
Nc1ccc(=O)n(CCCn2cc(Br)ccc2=O)c1
CC(C)CNC(=O)NC(=O)CN1N=C(N=N1)C2=CC=CC=C2Br
CC(C)CNC(=O)NC(=O)Cn1nnc(-c2ccccc2Br)n1
CC1=NN(C(=C1CC(C2=C(SC(=C2)Br)Br)N)Cl)C
NC(c1cc(Br)sc1Br)Cc1c(n(nc1C)C)Cl
CCC1=C(N=C(N=C1N2CCCC3(C2)CCC(=O)N(C3)C4CCCC4)C)C
CCc1c(C)nc(C)nc1N1CCCC2(CCC(=O)N(C3CCCC3)C2)C1
CC(=O)N1CCCC2=C1C=CC(=C2)S(=O)(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F
CC(=O)N1CCCc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)ccc21
CC(C)C1=NC(=NO1)C2(CC(=O)N3C2CCC3)N
O=C1N2CCCC2C(C1)(N)c1nc(C(C)C)on1
COC1=CC=C(C=C1)C2CC3=C(C=C(C=C3C(=O)OC)OC)C4C2CCC4
COC(=O)c1cc(OC)cc2c1CC(c1ccc(OC)cc1)C1CCCC21
CCC(CC)(CN)C(=O)N1CCC(=O)NCC1
CCC(CC)(CN)C(=O)N1CCNC(=O)CC1
CCCN(C1=CC=CC(=C1)N)S(=O)(=O)C(F)F
CCCN(c1cccc(N)c1)S(=O)(=O)C(F)F
CC1(CCCOC1)NC2=NC(=NC3=C2NC=N3)Cl
CC1(Nc2nc(Cl)nc3nc[nH]c23)CCCOC1
CC(C1=CC=C(C=C1)S(=O)(=O)N(C)C)NCC(COC)O
COCC(O)CNC(C)c1ccc(S(=O)(=O)N(C)C)cc1
C1=CC2=C(C(=O)C=CC23C4=C5C(O3)C6C(O6)C(=O)C5=C(C=C4)O)C(=C1)O
O=C1C=CC2(OC3c4c2ccc(O)c4C(=O)C2OC23)c2cccc(O)c21
CC1CCN(C(=N1)C2=CC=C(C=C2)C)CC3=CC=CC=C3
Cc1ccc(C2=NC(C)CCN2Cc2ccccc2)cc1
C1C(C2=CC3=C(C=C2C1=O)OCO3)NC(=O)C4=CC=CS4
O=C(NC1CC(=O)c2cc3c(cc21)OCO3)c1cccs1
CN(C)S(=O)(=O)CC1COCC1NC(=O)C2=CSC(=N2)N
CN(C)S(=O)(=O)CC1COCC1NC(=O)c1csc(N)n1
CCC1CNC(CN1C(C)(CC)CC)CC
CCC(C)(CC)N1C(CC)CNC(CC)C1
CCC(C)C(C(=O)O)NC(=O)CC(C)N1C=CC=C1
CCC(C)C(NC(=O)CC(C)n1cccc1)C(=O)O
CC1=CC(=CC(=C1C)NC(C)CC2CCC2)S(=O)(=O)N
C1CC(C1)CC(C)Nc1cc(S(=O)(N)=O)cc(c1C)C
CC(C)(C)C1CC(C1)(C2=CC=C(C=C2)C(C)(C)C)C(=O)O
CC(C)(C)c1ccc(C2(C(=O)O)CC(C(C)(C)C)C2)cc1
CC(C1=NC=CN1CC(CC2=CC=CC=C2)CO)O
CC(O)c1nccn1CC(CO)Cc1ccccc1
C1COCC[NH+]1CN2C=CN(C2=S)CC3=CC=CC=C3
S=c1n(Cc2ccccc2)ccn1C[NH+]1CCOCC1
CC1=C2CCCCC2=NC(=N1)CCNC(=O)C3=CC=CC=C3N4CCOCC4
Cc1nc(CCNC(=O)c2ccccc2N2CCOCC2)nc2c1CCCC2
CN(C)CC1=CC=C(C=C1)CNC(=O)NCC2=CC=C(C=C2)F
CN(C)Cc1ccc(CNC(=O)NCc2ccc(F)cc2)cc1
CC1=C(C=CC=N1)C(=O)NC(C)(C)CCl
Cc1ncccc1C(=O)NC(C)(C)CCl
CC1C2(CCO1)CN=C(N2CC3CCCO3)N
CC1OCCC12CN=C(N)N2CC1CCCO1
CC(C)COC1=NN(C(=N1)C2=CC=C(C=C2)C(C)(C)C)C(=O)CC(C)(C)C
C(COc1nn(c(-c2ccc(cc2)C(C)(C)C)n1)C(CC(C)(C)C)=O)(C)C
CN1C(=O)CN(C1=O)CC2=CC(=NC=C2)NC3=CN=CC=C3
CN1C(=O)CN(Cc2ccnc(Nc3cccnc3)c2)C1=O
CCN1CCCC2=CC3=C(C=C21)C(=CC(=O)N3)C(F)(F)F
c1(=O)cc(C(F)(F)F)c2cc3N(CC)CCCc3cc2[nH]1
CC1=CC=C(C=C1)C(C(C)N)N(C)CCCN(C)C
Cc1ccc(C(C(C)N)N(C)CCCN(C)C)cc1
CC(CC1=CC=CC=C1)NC2=NC=C(S2)C(=O)OC
COC(=O)c1cnc(NC(C)Cc2ccccc2)s1
CC1=CC=C(S1)C2CCCN2CCOC3=CC=C(C=C3)C#N
Cc1ccc(C2CCCN2CCOc2ccc(C#N)cc2)s1
CN1CCC2=C1C=CC(=C2O)CCCC(=O)O
CN1CCc2c1ccc(CCCC(=O)O)c2O
CN(CC(C1=CC=C(C=C1)F)O)C(=O)NC2=CN=CC=C2
c1cc(C(O)CN(C(Nc2cnccc2)=O)C)ccc1F
CCCCC(C1(CCOCC1)OC)NCCC
O(C1(C(NCCC)CCCC)CCOCC1)C
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)C3CC4(CC4)OC3
C1OC2(CC1n1ncc(B3OC(C(O3)(C)C)(C)C)c1)CC2
C1CC(C(C1)NS(=O)(=O)C2=CC(=C(C=C2)Cl)Br)C(=S)N
NC(=S)C1CCCC1NS(=O)(=O)c1ccc(Cl)c(Br)c1
CC(C)(C1=CN(N=N1)C2CCN(CC2)CC3=CN=C(C=C3)OC)O
CC(O)(C)c1cn(C2CCN(Cc3ccc(OC)nc3)CC2)nn1
CC(C)(CN1CCC(CC1)CNC(=O)O)C2=NN(N=N2)CC3=CC=CC=C3
CC(C)(CN1CCC(CNC(=O)O)CC1)c1nnn(Cc2ccccc2)n1
C1=CC=C2C(=C1)C(=O)N(C(=O)O2)CCC3=CN=CN3
O=c1oc2ccccc2c(=O)n1CCc1cnc[nH]1
CN1CCCC(C1)N(C)C(=O)C2=C(C3=CC=CC=C3S2)N
c1(C(=O)N(C)C2CCCN(C2)C)c(c2c(s1)cccc2)N
CCN(C1=CC=CC=C1)C(=O)C2=CC3=C(N2C)C=CS3
CCN(C(=O)c1cc2sccc2n1C)c1ccccc1
C1CC(OC1)CN(CCOC2=CC=C(C=C2)F)CC3=CC=CC=C3O
Oc1ccccc1CN(CCOc1ccc(F)cc1)CC1CCCO1
CCC1=CN(C(=O)NC1=O)CC(=O)NC(C)(C)CC
CCc1cn(CC(=O)NC(C)(C)CC)c(=O)[nH]c1=O
CC(C)N(CC(=O)OC)C(=O)C(C)(C1CC1)N
COC(=O)CN(C(=O)C(C)(N)C1CC1)C(C)C
C1CC(NC1)CNC(=O)C2=CC=CC(=C2)CO
c1ccc(cc1C(NCC1CCCN1)=O)CO
CCC(CCl)(CCl)NC1=C(C=C(C=N1)Br)C(F)(F)F
CCC(CCl)(CCl)Nc1ncc(Br)cc1C(F)(F)F
CC(C)COC1=CC=C(C=C1)C(=O)NC2=NN(N=N2)C
Cn1nc(NC(c2ccc(OCC(C)C)cc2)=O)nn1
CCNC(C1CCCCCC1)C2CSC3=CC=CC=C23
CCNC(C1CCCCCC1)C1CSc2ccccc21
C1CC(CNC1)CCOCC2=NC=C(C=C2)Br
C1CCNCC1CCOCc1ccc(cn1)Br
CC1(CCSCC1NC2=CC=CC=C2N3C=CC=N3)C
CC1(C)CCSCC1Nc1ccccc1-n1cccn1
C1CNCC1OCC(=O)C2=NC=CN=C2
O=C(COC1CCNC1)c1cnccn1
COC1=C(N=C(C=C1)CN)Cl.Cl
COc1ccc(CN)nc1Cl.Cl
CC(C)C(C)NC(=O)COC1=CC=C(C=C1)N(C)S(=O)(=O)C
CC(C)C(C)NC(=O)COc1ccc(N(C)S(C)(=O)=O)cc1
CC1=C(C=CC(=C1)S(=O)(=O)NC2=CC=C(C=C2)C(=O)OC)Cl
COC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)c(C)c2)cc1
CC1=NN(CC1)C2=CC=C(C=C2)C(=O)NCCCCCC(=O)O
O=C(NCCCCCC(=O)O)c1ccc(N2CCC(C)=N2)cc1
CC(C(=O)NC(=O)NC1CCCC1)OC(=O)CC2=NN(C(=O)C3=CC=CC=C32)C
CC(OC(=O)Cc1nn(C)c(=O)c2ccccc12)C(=O)NC(=O)NC1CCCC1
CNC(=O)C1CCC(CC1)NC(=O)C2=NC=CN=C2C(=O)O
CNC(=O)C1CCC(NC(=O)c2nccnc2C(=O)O)CC1
CC1COC2=C(N1C(=O)N3CCN(CC3)C4=NC=CC(=C4)C#N)C=CC(=C2)F
CC1COc2cc(F)ccc2N1C(=O)N1CCN(c2cc(C#N)ccn2)CC1
C1C(C(CN1C(=O)C(C2=CC=CC=C2)(F)F)N)C3=CC=CC=C3
c1(ccccc1)C(C(N1CC(c2ccccc2)C(C1)N)=O)(F)F
CNCC1=CN=C(S1)CCOC2=CC=CC=C2F
CNCc1cnc(CCOc2ccccc2F)s1
CC(CNC(=O)C1=CC=CC(=C1)CN2CCCC2)O
CC(O)CNC(=O)c1cccc(CN2CCCC2)c1
CCCC1=CC=CC=C1NCC(C(=O)OC)NC(=O)C
CCCc1ccccc1NCC(NC(C)=O)C(=O)OC
CC1CCCC(C1C)NCCN(C(C)C)C(=O)OC(C)(C)C
CC1CCCC(NCCN(C(=O)OC(C)(C)C)C(C)C)C1C
CC1=CC(=C(C=C1C)OC)NS(=O)(=O)CC2=CC=C(C=C2)F
COc1cc(C)c(C)cc1NS(=O)(=O)Cc1ccc(F)cc1
C1CN(CCN1C=O)C(=O)CNC(=O)COC2=CC=C(C=C2)Cl
O=CN1CCN(C(=O)CNC(=O)COc2ccc(Cl)cc2)CC1
C1=CC=C(C=C1)CSCCC(CC(=O)[O-])O
S(Cc1ccccc1)CCC(O)CC([O-])=O
CC1=CC(=NO1)OC(=O)C2=CC=CC=C2
Cc1cc(OC(=O)c2ccccc2)no1
CC1=CC=C(C=C1)NC(=O)C2=C(C3=C(O2)C=CC(=C3)Br)N
Cc1ccc(NC(=O)c2oc3ccc(Br)cc3c2N)cc1
CC(C(=O)NC1=CC=CC(=C1)CN)N2CCC(C2)(C)C
CC(C(=O)Nc1cccc(CN)c1)N1CCC(C)(C)C1
CC(=CCNS(=O)(=O)C1=CC(=C(C=C1)F)C(=O)O)C
CC(C)=CCNS(=O)(=O)c1ccc(F)c(C(=O)O)c1
CCNC(=O)C(=O)NC1=CC(=C(C=C1)OCC)OCC
O(c1c(ccc(c1)NC(=O)C(=O)NCC)OCC)CC
CC(C1=CC=C(C=C1)OC(C(C(C)(C)C)O)N2C=NC=N2)N=O
C(Oc1ccc(cc1)C(N=O)C)(n1cncn1)C(C(C)(C)C)O
CC(CCC(=O)CC1=CC=C(C=C1)I)OC
COC(C)CCC(=O)Cc1ccc(I)cc1
CC(C)(C(=O)N)N1C=C(C=CC1=O)C(=O)O
CC(C)(C(N)=O)n1cc(C(=O)O)ccc1=O
CC(C)N(CCNS(=O)(=O)C1=CC=C(C=C1)CN)C(C)C
CC(C)N(CCNS(=O)(=O)c1ccc(CN)cc1)C(C)C
CCC1=C(SC=C1)CNCC2=CC(=C(C(=C2)C)O)C
CCc1ccsc1CNCc1cc(C)c(O)c(C)c1
C1CCN(C1)S(=O)(=O)C2=CC=C(C=C2)CNC(=O)CCl
O=C(CCl)NCc1ccc(S(=O)(=O)N2CCCC2)cc1
C1=CC(=CN=C1)CNC(=O)NC2=CC=C(C=C2)S(=O)(=O)C3=CC=NC=C3
O=C(NCc1cccnc1)Nc1ccc(S(=O)(=O)c2ccncc2)cc1
CC1=CC=CC=C1[N+]2=C(OC(=C2C)C3CCCC3)C(C)(C)C
c1(c(C)cccc1)-[n+]1c(C(C)(C)C)oc(C2CCCC2)c1C
CCC1=CC=C(C=C1)NC(=O)C2=NOC(=C2)C3=CC=C(C=C3)OC
O(c1ccc(-c2onc(c2)C(Nc2ccc(CC)cc2)=O)cc1)C
CCN1C(=O)CCC2=C1C=CC(=C2)NC(=O)C3=C(N=C4N3C=CC=C4)C
O=C(Nc1ccc2N(CC)C(=O)CCc2c1)c1c(nc2n1cccc2)C
CC(C1=C(C=CC=C1F)F)N(C)C(=O)CCC2CCNCC2
CC(c1c(F)cccc1F)N(C)C(=O)CCC1CCNCC1
C1=CC=C(C=C1)C(=O)OC(CO)COC2=CC=CC3=CC=CC=C32
c1c2c(cccc2ccc1)OCC(OC(=O)c1ccccc1)CO
CC(C1=CN=CC=C1)NCCSC(F)(F)F
CC(NCCSC(F)(F)F)c1cccnc1
CC1CNCCN1C(C)C2=CC=CO2
CC1CNCCN1C(C)c1ccco1
CC1CCCCC1OCC(CNCC2(CC2)SC)O
CSC1(CNCC(O)COC2CCCCC2C)CC1
C1CCC(CC1)OC2=C(C=CC=N2)C3=NCCCN3
c1cnc(OC2CCCCC2)c(C2=NCCCN2)c1
CC(C)(C)OC(=O)C1=CN(N=N1)CC2=CC=C(C=C2)CN3CCC4(C3=O)CC4
CC(C)(C)OC(=O)c1cn(Cc2ccc(CN3CCC4(CC4)C3=O)cc2)nn1
CC(C1=CC(=C(C=C1)OC)OC)N
COc1ccc(C(C)N)cc1OC
CCCOC1=C(C=C(C=C1Br)C(=O)NC(C)CN2C=CN=C2)OC
CCCOc1c(Br)cc(C(=O)NC(C)Cn2ccnc2)cc1OC
CC(C1=CC(=C(C=C1)Cl)Cl)NC(=O)NCCC2=CC=CC=N2
CC(NC(=O)NCCc1ccccn1)c1ccc(Cl)c(Cl)c1
CCNC(=O)NC(=O)C(C1=CC=CC=C1)OC(=O)C2=CC(=CC=C2)C(F)(F)F
CCNC(=O)NC(=O)C(OC(=O)c1cccc(C(F)(F)F)c1)c1ccccc1
C1CC2=C(C=C1)C(=O)N(C2=O)CCC3=CCCC(=O)C=C3
C12C=CCCC=2C(=O)N(CCC2=CCCC(C=C2)=O)C1=O
C1CNCC1CCN2CC(NC2=O)C3=CNC=C3
O=C1NC(c2cc[nH]c2)CN1CCC1CCNC1