text stringlengths 37 3.91k |
|---|
<SMILES>
Cn1c2c(c(=O)n(C)c1=O)C(c1cccc([N+](=O)[O-])c1)C1=C(CCCC1=O)O2
<RANDOM_SMILES>
[O-][N+](=O)c1cccc(C2c3c(OC4=C2C(CCC4)=O)n(C)c(n(c3=O)C)=O)c1 c1(=O)c2c(n(c(=O)n1C)C)OC1=C(C2c2cc(ccc2)[N+]([O-])=O)C(CCC1)=O O=c1n(c(=O)c2C(c3cc([N+](=O)[O-])ccc3)C3C(CCCC=3Oc2n1C)=O)C
<SELFIES>
[C][N][C][=C][Branch1][=N][C][=Bra... |
<CANONICAL>
CCC(C)CC(=O)NOCC(C)C
<RANDOMIZED>
O(NC(=O)CC(C)CC)CC(C)C
|
<CANONICAL>
CN1CC[NH+](C2(C3CCCCC3)C=CC(C(=O)[O-])=CC2)CC1
<RANDOMIZED>
C1(C=CC(CC=1)(C1CCCCC1)[NH+]1CCN(C)CC1)C(=O)[O-]
|
<SMILES>
O=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCC(=O)OCCCc1ccccc1)NC(=S)Nc1cccc(C(=O)NC2CCCCC2)c1
|
<SMILES>
O=C1C2=C(C(=O)c3ccccc31)C(c1ccc(F)cc1)C1=C(O2)C(=O)c2ccccc2C1=O
<RANDOM_SMILES>
c1cccc2C(=O)C3C(c4ccc(cc4)F)C4C(=O)c5ccccc5C(=O)C=4OC=3C(c21)=O O=C1C2C(c3ccc(F)cc3)C3C(=O)c4c(cccc4)C(=O)C=3OC=2C(=O)c2ccccc21 Fc1ccc(C2C3=C(OC4C(c5ccccc5C(=O)C2=4)=O)C(c2ccccc2C3=O)=O)cc1
<SELFIES>
[O][=C][C][=C][Branch1][#C][... |
<SMILES>
COC(=O)c1c[nH+]c(-c2ccc(C)nc2)[nH]1
<RANDOM_SMILES>
c1nc(C)ccc1-c1[nH+]cc([nH]1)C(=O)OC O(C)C(=O)c1[nH]c([nH+]c1)-c1ccc(nc1)C O(C(c1[nH]c(-c2ccc(C)nc2)[nH+]c1)=O)C
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][NH1+1][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][NH1][Ring1][N]
<BRICS>
... |
<CANONICAL>
O=C(Cn1cc(Br)ccc1=O)NCCOCCO
<RANDOMIZED>
n1(c(ccc(Br)c1)=O)CC(=O)NCCOCCO
|
<SMILES>
CCC(CNC(NC(C)C)=[NH+]C)Oc1ccccc1F
<BRICS>
[MASK]
<ANSWER>
[4*]CC([4*])CC [5*]NC(N[5*])=[NH+]C [3*]O[3*] [4*]C(C)C [16*]c1ccccc1F
|
<SMILES>
CC(=O)Nc1cccc2c1CCN(c1ccnc(C3CC3)n1)C2
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [1*]C(C)=O [5*]N[5*] [5*]N1CCc2c([16*])cccc2C1 [14*]c1ccnc([14*])n1
|
<SMILES>
O=C(CCc1ccsc1)N1CCC(C(=O)N2CCCCCC2)CC1
<RANDOM_SMILES>
O=C(C1CCN(C(CCc2cscc2)=O)CC1)N1CCCCCC1 C1CN(C(=O)C2CCN(CC2)C(=O)CCc2cscc2)CCCC1 C1CCCCN(C(C2CCN(CC2)C(CCc2cscc2)=O)=O)C1
<SELFIES>
[O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C]... |
<SMILES>
CC1(C)CC(=O)C(CCc2cnc[nH]2)C(=O)C1
<RANDOM_SMILES>
O=C1CC(C)(CC(=O)C1CCc1cnc[nH]1)C C(Cc1cnc[nH]1)C1C(CC(CC1=O)(C)C)=O c1ncc(CCC2C(CC(C)(CC2=O)C)=O)[nH]1
<SELFIES>
[C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][S]
<B... |
<CANONICAL>
CCC[NH+](CCO)CC(N)=O
<RANDOMIZED>
C([NH+](CC(N)=O)CCC)CO
|
<CANONICAL>
CCOC(=O)CCC(=O)NC(Cc1ccccc1)c1nc(-c2cccc(Cl)c2)no1
<RANDOMIZED>
c1cc(ccc1)CC(NC(CCC(=O)OCC)=O)c1onc(n1)-c1cc(Cl)ccc1
|
<SMILES>
COc1cc(C)c2c(c1)c(C#N)cn2C(C)C
<RANDOM_SMILES>
N#Cc1cn(c2c1cc(OC)cc2C)C(C)C COc1cc2c(n(cc2C#N)C(C)C)c(C)c1 O(C)c1cc2c(cn(C(C)C)c2c(C)c1)C#N
<SELFIES>
[C][O][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][Ring1][C][#N][=C][N][Ring1][Branch2][C][Branch1][C][C][C]
<BRICS>
[9... |
<SMILES>
Nc1ccccc1OCCNS(=O)(=O)c1ccc(Cl)s1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCCOc1ccccc1)c1cccs1
|
<SMILES>
N#CCc1ccc(-c2ccc(C(F)(F)F)cc2)nc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccccn2)cc1
|
<SMILES>
Cc1c(-c2ccc([N+](=O)[O-])cc2)nc2n(Cc3c(F)cccc3F)cc(C(=O)CC(C)C)c(=O)n12
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(F)cccc1F [6*]C(=O)CC(C)C [16*]c1ccc([N+](=O)[O-])cc1 [8*]C[8*] [9*]n1cc([16*])c(=O)n2c(C)c([14*])nc12
|
<SMILES>
Cn1c(-c2ccc(F)cc2)nc(CC(=O)[O-])c1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ncc[nH]2)cc1
|
<SMILES>
Nc1cccc(COc2cccc3ccccc23)c1
<RANDOM_SMILES>
c1(cccc(c1)COc1cccc2c1cccc2)N c1c(OCc2cc(ccc2)N)c2c(cccc2)cc1 c1c2c(OCc3cc(ccc3)N)cccc2ccc1
<SELFIES>
[N][C][=C][C][=C][C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C]
<BRICS>
[16*]c1cccc2ccccc12 [3*]... |
<SMILES>
COC(C(NN)c1ccccc1Cl)C(C)(C)C
<RANDOM_SMILES>
O(C(C(C)(C)C)C(NN)c1c(Cl)cccc1)C c1cc(c(cc1)Cl)C(C(OC)C(C)(C)C)NN c1(ccccc1Cl)C(C(C(C)(C)C)OC)NN
<SELFIES>
[C][O][C][Branch1][#C][C][Branch1][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][Branch1][C][C][Branch1][C][C][C]
<BRICS>
[4*]C(C([8*])NN)C(C)(... |
<SMILES>
O=Cc1nccn1CC1CCOC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cn(CC2CCOC2)cn1
|
<SMILES>
O=C([O-])c1cn(Cc2cccc(C(F)(F)F)c2)c2cc(Cl)c(F)cc2c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccn(Cc2ccccc2)c2ccccc12
|
<CANONICAL>
COC(=O)c1ccc(Nc2nc3ccc(OC)cc3[nH]2)cc1
<RANDOMIZED>
c1c(cc2[nH]c(Nc3ccc(C(OC)=O)cc3)nc2c1)OC
|
<SMILES>
Cc1cc(-c2ccc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)s2)on1
<RANDOM_SMILES>
c1(=O)c(-c2ccc(s2)-c2cc(no2)C)c(nc(n1CCc1ccccc1)-c1cccc(F)c1OCc1ccccc1)C c1cccc(CCn2c(nc(c(-c3sc(cc3)-c3cc(C)no3)c2=O)C)-c2cccc(F)c2OCc2ccccc2)c1 c1ccc(CCn2c(-c3cccc(F)c3OCc3ccccc3)nc(C)c(-c3ccc(-c4cc(no4)C)s3)c2=O)cc1
<S... |
<SMILES>
CCSN(C(=O)[O-])c1cc(I)ccc1C#N
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)[O-] [4*]CC [16*]c1cc(I)ccc1C#N [5*]N([5*])S[11*]
|
<CANONICAL>
Cc1cccn2c(=O)cc(COc3ccc(NC(=O)Nc4ccc(F)c(Cl)c4)cc3)nc12
<RANDOMIZED>
c1cc(NC(Nc2ccc(OCc3nc4n(cccc4C)c(=O)c3)cc2)=O)cc(c1F)Cl
|
<CANONICAL>
FCCOc1ccc2nc(-c3c(F)cccc3I)c(Nc3ccc4c(c3)OCCO4)n2c1
<RANDOMIZED>
c1(Nc2n3cc(ccc3nc2-c2c(F)cccc2I)OCCF)cc2c(cc1)OCCO2
|
<SMILES>
COc1ccc(C(C)[NH2+]C(CO)c2ccco2)c(Br)c1
<BRICS>
[MASK]
<ANSWER>
[4*]C([8*])CO [14*]c1ccco1 [16*]c1ccc([16*])c(Br)c1 [5*][NH2+][5*] [4*]C([8*])C [3*]OC
|
<SMILES>
CCC(C)C(C)(C)OC(=O)OOC(=O)OC(C)(C)C(C)CC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
COc1ccc2[nH]c3c(c2c1)CC1(C)C(=O)N(CCNc2ccnn2C)C(=O)N1C3c1cccc(O)c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccnn1C [4*]CC[8*] [10*]N1C(=O)N2C(c3cccc(O)c3)c3[nH]c4ccc([16*])cc4c3CC2(C)C1=O [5*]N[5*] [3*]OC
|
<SMILES>
CC1CCc2c(sc(N(CCC(=O)[O-])CC(=O)[O-])c2C#N)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c(s1)CCCC2
|
<CANONICAL>
CCCC(C)CC(=O)Nc1ccc(C)c(S(=O)(=O)Nc2ccc(OC)cc2)c1
<RANDOMIZED>
c1(C)ccc(cc1S(=O)(Nc1ccc(cc1)OC)=O)NC(CC(CCC)C)=O
|
<CANONICAL>
Cc1ccc(Br)c(C2CCCC2[NH3+])c1
<RANDOMIZED>
c1cc(C)cc(C2C(CCC2)[NH3+])c1Br
|
<SMILES>
O=C(CCBr)Nc1cc2c(cc1Cl)OCCO2
<RANDOM_SMILES>
c1(c(NC(CCBr)=O)cc2OCCOc2c1)Cl Clc1c(NC(CCBr)=O)cc2OCCOc2c1 c1(cc2OCCOc2cc1Cl)NC(CCBr)=O
<SELFIES>
[O][=C][Branch1][Ring2][C][C][Br][N][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Cl][O][C][C][O][Ring1][=Branch2]
<BRICS>
[5*]N[5*] [1*]C(=O)CCBr [16*... |
<SMILES>
C=S(C)(=O)Nc1c(OC)ccc(C(=O)c2cnn(C)c2OCc2ccc3ccccc3c2)c1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)c1cn[nH]c1OCc1ccc2ccccc2c1
|
<CANONICAL>
CCn1nnc(C(CC[NH3+])C(C)C)c1C
<RANDOMIZED>
C(C)(C(CC[NH3+])c1c(C)n(nn1)CC)C
|
<SMILES>
Cc1ccc(N2C(=O)C(Cl)C2c2cc3ccccc3[nH]c2=S)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [10*]N1C(=O)C(Cl)C1[13*] [16*]c1cc2ccccc2[nH]c1=S
|
<SMILES>
CN(C)C=C1C(=O)C(=O)C(C=[N+](C)C)=C1O
<RANDOM_SMILES>
C1(C(=CN(C)C)C(=C(C1=O)C=[N+](C)C)O)=O C[N+](=CC1=C(O)C(=CN(C)C)C(=O)C1=O)C C1(=C(C(=O)C(C1=CN(C)C)=O)C=[N+](C)C)O
<SELFIES>
[C][N][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=N+1][Branch1][C][C][C][=C][Ring1][O... |
<SMILES>
CN(Cc1cnc2ccccc2c1)C(=O)c1cccc(F)c1
<RANDOM_SMILES>
N(C)(C(c1cccc(c1)F)=O)Cc1cnc2c(cccc2)c1 c12cc(CN(C(c3cccc(c3)F)=O)C)cnc2cccc1 Fc1cc(ccc1)C(N(Cc1cc2c(nc1)cccc2)C)=O
<SELFIES>
[C][N][Branch1][S][C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][Br... |
<SMILES>
Cc1ccc(OC(C)C(=O)NC(C)c2nc3ccccc3[nH]2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)NCc1nc2ccccc2[nH]1
|
<SMILES>
Nc1cc(C(=O)Nc2ccc(F)c(Cl)c2)ccc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
Cc1cc(N(C)C2CCCC2)nc(N)n1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [5*]N([5*])C [14*]c1cc(C)nc(N)n1
|
<SMILES>
CCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)OCc1ccccc1)C(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C(C)C [4*]CC [3*]O[3*] [1*]C(=O)C(=O)C([4*])C[8*] [5*]N[5*] [4*]C[8*] [16*]c1ccccc1 [1*]C([1*])=O
|
<SMILES>
OCc1ccc(SSCc2ccc(CSSc3ccccn3)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(SSCc2ccc(CSSc3ccccn3)cc2)cc1
|
<SMILES>
Cc1cc(CNc2nc(C(=O)[O-])c(C)s2)cc(C)c1F
<RANDOM_SMILES>
c1(C(=O)[O-])c(sc(n1)NCc1cc(C)c(c(C)c1)F)C Fc1c(cc(CNc2sc(c(n2)C(=O)[O-])C)cc1C)C c1(F)c(C)cc(cc1C)CNc1sc(c(n1)C(=O)[O-])C
<SELFIES>
[C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Branch1][C][C][S][R... |
<SMILES>
CNS(=O)(=O)c1ccccc1NC(=O)NCCC(=O)NC1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCNC(=O)Nc1ccccc1)NC1CCCCC1
|
<SMILES>
CCCOc1cc(OC(=O)c2ccccc2)c2ccccc2c1OC(=O)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Oc1ccc(OC(=O)c2ccccc2)c2ccccc12)c1ccccc1
|
<SMILES>
O=C(NCc1cccs1)C1CC(c2ccc(F)cc2)=NO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cccs1)C1CC(c2ccccc2)=NO1
|
<CANONICAL>
O=C(COC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1)Nc1ncc([N+](=O)[O-])s1
<RANDOMIZED>
c1(sc(CC(OCC(=O)Nc2sc([N+]([O-])=O)cn2)=O)cc1)S(=O)(N1CCOCC1)=O
|
<SMILES>
CC(C)Oc1ccc(C2CN(C(=O)C3CC[NH2+]CC3)CC[NH+]2C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CC[NH2+]CC1)N1CC[NH2+]C(c2ccccc2)C1
|
<CANONICAL>
O=c1[nH]c(CN2CCc3ccccc32)nc2sc3c(c12)CCCC3
<RANDOMIZED>
[nH]1c(nc2c(c1=O)c1CCCCc1s2)CN1CCc2c1cccc2
|
<CANONICAL>
COCC(C)(C)[NH2+]Cc1ccc2cc[nH]c2c1
<RANDOMIZED>
c1(C[NH2+]C(COC)(C)C)ccc2cc[nH]c2c1
|
<SMILES>
CCc1ccc(C(=O)N(CCNC(C)=O)C(C)C(=O)[O-])cc1S(C)(=O)=O
<RANDOM_SMILES>
c1(ccc(CC)c(c1)S(=O)(=O)C)C(N(C(C(=O)[O-])C)CCNC(=O)C)=O C(=O)(C)NCCN(C(C(=O)[O-])C)C(c1ccc(c(S(=O)(C)=O)c1)CC)=O C(NCCN(C(C([O-])=O)C)C(c1cc(c(CC)cc1)S(C)(=O)=O)=O)(=O)C
<SELFIES>
[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1... |
<CANONICAL>
CCOP(=S)(OCC)Oc1ccc(SC)cc1C
<RANDOMIZED>
O(CC)P(Oc1ccc(cc1C)SC)(=S)OCC
|
<SMILES>
COc1ccc(Cl)cc1C(=O)N1CCCC1C(=O)N1Cc2ccccc2-c2ccccc2C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1[16*] [5*]N1Cc2ccccc2-c2ccccc2C1 [5*]N1CCCC1[13*] [1*]C([6*])=O [3*]OC
|
<SMILES>
Cc1ccc(NC(=O)Nc2nc(-c3ccc(I)cc3)cs2)cc1C
<RANDOM_SMILES>
Cc1c(C)ccc(c1)NC(Nc1scc(-c2ccc(I)cc2)n1)=O c1(ccc(C)c(c1)C)NC(Nc1scc(-c2ccc(cc2)I)n1)=O c1c(-c2ccc(cc2)I)nc(NC(Nc2ccc(C)c(c2)C)=O)s1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][... |
<SMILES>
CO[Si](C)(N[SiH](C)c1ccccc1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
CO[Si](C)(N[SiH](C)c1ccccc1)c1ccccc1
|
<SMILES>
COc1ccc(C(C)C)cc1CNC(=O)CC(C)[NH3+]
<RANDOM_SMILES>
c1c(C(C)C)cc(c(OC)c1)CNC(=O)CC([NH3+])C C(c1cc(CNC(CC([NH3+])C)=O)c(OC)cc1)(C)C c1c(CNC(=O)CC([NH3+])C)c(OC)ccc1C(C)C
<SELFIES>
[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][C][Branch1][C]... |
<SMILES>
CCCc1c(C)oc2cc(=O)ccc-2c1O
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(C)oc2cc(=O)ccc-2c1O [8*]CCC
|
<SMILES>
CCOC(=O)CSC(C(=O)Nc1ccc(F)cc1)c1ccccc1
<RANDOM_SMILES>
CCOC(CSC(C(Nc1ccc(F)cc1)=O)c1ccccc1)=O c1c(NC(=O)C(c2ccccc2)SCC(=O)OCC)ccc(c1)F c1cc(C(C(=O)Nc2ccc(F)cc2)SCC(OCC)=O)ccc1
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Bran... |
<SMILES>
COCCCNC(=S)NCC[NH+]1CCCC1
<RANDOM_SMILES>
C(CNC(=S)NCCCOC)[NH+]1CCCC1 COCCCNC(=S)NCC[NH+]1CCCC1 N(C(=S)NCC[NH+]1CCCC1)CCCOC
<SELFIES>
[C][O][C][C][C][N][C][=Branch1][C][=S][N][C][C][NH1+1][C][C][C][C][Ring1][Branch1]
<BRICS>
[4*]CCC[4*] [5*]NC(=S)N[5*] [4*]CC[4*] [5*][NH+]1CCCC1 [3*]OC
<SCAFFOLD>
C1CC[NH2... |
<SMILES>
CCc1nn(CCCC(=O)OC)c(CC)c1N
<BRICS>
[MASK]
<ANSWER>
[8*]CC [1*]C(=O)CCC[8*] [3*]OC [9*]n1nc([14*])c(N)c1[14*]
|
<SMILES>
Cc1cc(C)n(C(CNS(=O)(=O)c2ccc(-n3cccn3)cc2)c2ccsc2)n1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cccn1 [12*]S(=O)(=O)c1ccc([16*])cc1 [4*]CC([8*])[8*] [9*]n1nc(C)cc1C [5*]N[5*] [16*]c1ccsc1
|
<CANONICAL>
COc1ccccc1-n1cc(-c2ccccc2)c2c(N3CCN(C(=O)c4cccc(C)c4)CC3)ncnc21
<RANDOMIZED>
n1(c2ncnc(N3CCN(CC3)C(=O)c3cccc(c3)C)c2c(-c2ccccc2)c1)-c1ccccc1OC
|
<CANONICAL>
CC(c1ccccc1)N(C)C(=O)COC(=O)c1ccccc1COc1ccccc1
<RANDOMIZED>
c1cccc(c1)OCc1ccccc1C(OCC(=O)N(C(C)c1ccccc1)C)=O
|
<SMILES>
CC1(C)c2ccccc2-c2ccc(-c3cccc(N(C4=C5CC(=CC=C4)C(c4ccccc4)(c4ccccc4)c4ccccc45)c4cccc(-c5ccccc5)c4)c3)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CC(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccc4c(c3)Cc3ccccc3-4)c2)=C2CC(=C1)C(c1ccccc1)(c1ccccc1)c1ccccc12
|
<SMILES>
O=C(Nc1cccnc1C1CC[NH2+]C1)c1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1ncccc1[16*] [15*]C1CC[NH2+]C1 [1*]C([6*])=O [16*]c1ccc(Cl)cc1
|
<CANONICAL>
Clc1cccc(Br)c1NC1=[NH+]C2CCC(C2)N1
<RANDOMIZED>
N(C1=[NH+]C2CC(N1)CC2)c1c(Cl)cccc1Br
|
<SMILES>
CC(=O)Nc1ccc(S(=O)(=O)Nc2cccc(NC(=O)c3ccco3)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [12*]S(=O)(=O)c1ccc([16*])cc1 [1*]C(C)=O [16*]c1cccc([16*])c1 [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
COC(=O)C(NCl)C(=O)c1ccc(-n2cccc2)cc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cccc1 [16*]c1ccc([16*])cc1 [1*]C(=O)C(NCl)C([6*])=O [3*]OC
|
<CANONICAL>
COc1ccc(C)c2sc(N(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)N4CCCCCC4)cc3)nc12
<RANDOMIZED>
C1CCCCN(C1)S(=O)(c1ccc(cc1)C(=O)N(c1sc2c(n1)c(OC)ccc2C)Cc1ccccc1)=O
|
<SMILES>
CC1Cc2cc(CCOc3ccc(N=C=O)cc3)ccc2O1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(N=C=O)cc1 [3*]O[3*] [16*]c1ccc2c(c1)CC(C)O2 [4*]CC[8*]
|
<CANONICAL>
Cc1cc(C)n(C(C)C)c(=O)c1C([NH3+])c1ccc(F)cc1
<RANDOMIZED>
Fc1ccc(C([NH3+])c2c(n(c(cc2C)C)C(C)C)=O)cc1
|
<SMILES>
COc1ccccc1SC1CCCC(CO)([NH2+]C2CC2)C1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [16*]c1ccccc1[16*] [15*]C1CC1 [11*]S[11*] [5*][NH2+][5*] [3*]OC [4*]C1([15*])CCCC([15*])C1
|
<SMILES>
CCCSP(=O)(OCC)OCCC=C(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCCCCCCCCCCCCCCCCCC1CCCCC1(O)CCCCCCCCCCCCCCCCCC
<BRICS>
[MASK]
<ANSWER>
[8*]CCCCCCCCCCCCCCCCCC [15*]C1CCCCC1([15*])O
|
<SMILES>
Cc1cc(NC(=O)c2cc(F)ccc2[N+](=O)[O-])ccn1
<RANDOM_SMILES>
c1(c(cc(F)cc1)C(Nc1ccnc(c1)C)=O)[N+]([O-])=O c1c(ccc(c1C(=O)Nc1cc(ncc1)C)[N+](=O)[O-])F c1cc(cc(n1)C)NC(c1c([N+](=O)[O-])ccc(F)c1)=O
<SELFIES>
[C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#B... |
<SMILES>
Cc1nc2ccccc2nc1NCC(C)(O)CCC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2nccnc2c1
|
<SMILES>
COC(=O)C1(C#N)CC(C)(C)CC1=CC(=O)[O-]
<RANDOM_SMILES>
C1(C#N)(C(=CC(=O)[O-])CC(C)(C)C1)C(=O)OC C1C(C(CC1(C)C)(C#N)C(OC)=O)=CC([O-])=O O=C(C1(C(CC(C1)(C)C)=CC([O-])=O)C#N)OC
<SELFIES>
[C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=C][C][=Branch... |
<SMILES>
CCc1ccc(C(O)C(O)C[NH3+])cc1
<RANDOM_SMILES>
OC(C(O)c1ccc(cc1)CC)C[NH3+] OC(C[NH3+])C(c1ccc(cc1)CC)O c1c(CC)ccc(C(O)C(C[NH3+])O)c1
<SELFIES>
[C][C][C][=C][C][=C][Branch1][O][C][Branch1][C][O][C][Branch1][C][O][C][NH3+1][C][=C][Ring1][N]
<BRICS>
[8*]CC [8*]C(O)C(O)C[NH3+] [16*]c1ccc([16*])cc1
<SCAFFOLD>
c1c... |
<SMILES>
COC1(C(=O)[O-])COCC1(C)C
<BRICS>
[MASK]
<ANSWER>
[15*]C1([15*])COCC1(C)C [4*]C1([15*])COCC1(C)C [6*]C(=O)[O-] [3*]OC
|
<CANONICAL>
O=C(NCc1ccc(Cl)cc1)c1cnc2sc(C[NH+]3CCOCC3)c(O)c2c1
<RANDOMIZED>
Clc1ccc(cc1)CNC(=O)c1cnc2sc(c(c2c1)O)C[NH+]1CCOCC1
|
<SMILES>
CC(CC(F)(F)F)NC(=O)c1cccc(C(=O)[O-])c1
<RANDOM_SMILES>
N(C(c1cc(C([O-])=O)ccc1)=O)C(C)CC(F)(F)F N(C(c1cc(C([O-])=O)ccc1)=O)C(C)CC(F)(F)F FC(F)(CC(NC(=O)c1cc(ccc1)C(=O)[O-])C)F
<SELFIES>
[C][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1... |
<CANONICAL>
Cc1nc(C[NH+]2CCN(C(=O)C3(C)COC3)CC2)no1
<RANDOMIZED>
O=C(N1CC[NH+](CC1)Cc1noc(C)n1)C1(C)COC1
|
<SMILES>
CCC1CCCCC1[NH2+]C1CCN(c2cc[nH+]cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1[15*] [5*]N1CCC([15*])CC1 [5*][NH2+][5*] [8*]CC [16*]c1cc[nH+]cc1
|
<SMILES>
CO[n+]1ccccc1CCC(NS(=O)(=O)Cc1ccccc1)C(=O)NC(CO)C(=O)NCc1cc(Cl)ccc1CN
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)C(CCc1cccc[nH+]1)NS(=O)(=O)Cc1ccccc1)NCc1ccccc1
|
<SMILES>
CCOC(=O)N1CCC(Nc2cc(N3CCC(C)CC3)ncn2)CC1
<RANDOM_SMILES>
c1(NC2CCN(C(=O)OCC)CC2)ncnc(c1)N1CCC(CC1)C C(N1CCC(CC1)Nc1ncnc(c1)N1CCC(CC1)C)(OCC)=O C1CN(c2cc(NC3CCN(CC3)C(=O)OCC)ncn2)CCC1C
<SELFIES>
[C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch1][N][C][=C][C][Branch1][N][N][C][C][C][Branch1][... |
<SMILES>
O=[N+]([O-])c1ccc(NN=Cc2ccc3c(c2)OCCO3)c([N+](=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=NNc1ccccc1)c1ccc2c(c1)OCCO2
|
<SMILES>
COCCCN1C(=O)C(=O)C(=C([O-])c2ccc(S(=O)(=O)N(C)C)cc2)C1c1cccc(Br)c1
<RANDOM_SMILES>
N1(CCCOC)C(c2cccc(Br)c2)C(C(C1=O)=O)=C([O-])c1ccc(S(=O)(=O)N(C)C)cc1 C(c1ccc(cc1)S(=O)(=O)N(C)C)([O-])=C1C(=O)C(=O)N(CCCOC)C1c1cccc(Br)c1 c1cc(S(=O)(N(C)C)=O)ccc1C([O-])=C1C(N(C(C1=O)=O)CCCOC)c1cc(ccc1)Br
<SELFIES>
[C][O][C][... |
<SMILES>
COc1ccc(-c2nc(C3CCN(C(=O)N(C)O)CC3)oc2-c2ccc(F)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2nc(C3CCNCC3)oc2-c2ccccc2)cc1
|
<SMILES>
CCc1ccc(-n2c(C)cc(C=C(C#N)c3cccc(Br)c3)c2C)cc1
<RANDOM_SMILES>
c1(cccc(c1)C(C#N)=Cc1cc(C)n(-c2ccc(CC)cc2)c1C)Br CCc1ccc(cc1)-n1c(cc(c1C)C=C(c1cccc(c1)Br)C#N)C c1ccc(cc1Br)C(C#N)=Cc1cc(C)n(c1C)-c1ccc(CC)cc1
<SELFIES>
[C][C][C][=C][C][=C][Branch2][Ring1][S][N][C][Branch1][C][C][=C][C][Branch2][Ring1][C][C][=C... |
<SMILES>
Cc1ccc(S(=O)(=O)[O-])c(C=Cc2ccccc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Cc1ccccc1)c1ccccc1
|
<CANONICAL>
CC(C)c1nn(C)c(NCC2CCCCS2)c1N
<RANDOMIZED>
c1(c(c(nn1C)C(C)C)N)NCC1CCCCS1
|
<SMILES>
COc1ccc(S(=O)(=O)N(C)C)c(Cl)c1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
O=C(OC1C(COC(c2ccccc2)(c2ccccc2)c2ccccc2)O[P+]([O-])(OCc2ccccc2)C(O)C1O)c1ccccc1
<RANDOM_SMILES>
c1ccc(cc1)C(c1ccccc1)(OCC1O[P+](OCc2ccccc2)(C(C(C1OC(c1ccccc1)=O)O)O)[O-])c1ccccc1 O(Cc1ccccc1)[P+]1(C(C(C(OC(c2ccccc2)=O)C(O1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)O)O)[O-] c1c(C(c2ccccc2)(c2ccccc2)OCC2C(C(O)C(O)[P+](... |
<CANONICAL>
COc1ccccc1C(=CC=CC(=O)Nc1cccc2c1CC(O)C(=O)N2)c1ccc(C(F)(F)F)cc1
<RANDOMIZED>
C(=CC=CC(=O)Nc1cccc2c1CC(C(N2)=O)O)(c1c(cccc1)OC)c1ccc(C(F)(F)F)cc1
|
<SMILES>
CCC(CC)(OC)C([NH2+]C)c1ccc(OC)cc1OC
<RANDOM_SMILES>
CCC(CC)(C([NH2+]C)c1c(cc(cc1)OC)OC)OC O(c1cc(ccc1C(C(OC)(CC)CC)[NH2+]C)OC)C c1(cc(OC)c(cc1)C([NH2+]C)C(CC)(OC)CC)OC
<SELFIES>
[C][C][C][Branch1][Ring1][C][C][Branch1][Ring1][O][C][C][Branch1][Ring1][NH2+1][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring... |
<SMILES>
CCN1CC[NH+](C2=C(c3cccs3)C(=O)N(c3ccc(OC(C)C)cc3)C2=O)CC1
<RANDOM_SMILES>
C1(=O)N(c2ccc(cc2)OC(C)C)C(=O)C([NH+]2CCN(CC2)CC)=C1c1sccc1 CC(Oc1ccc(N2C(C(=C(C2=O)c2sccc2)[NH+]2CCN(CC)CC2)=O)cc1)C [NH+]1(C2C(=O)N(c3ccc(cc3)OC(C)C)C(=O)C=2c2cccs2)CCN(CC1)CC
<SELFIES>
[C][C][N][C][C][NH1+1][Branch2][Ring2][Branch2... |
<SMILES>
Cc1ccc(C(C)[NH2+]Cc2ccc(C(=O)[O-])c(F)c2)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc(C)s1 [4*]C[8*] [5*][NH2+][5*] [16*]c1ccc([16*])c(F)c1 [4*]C([8*])C [6*]C(=O)[O-]
|
<SMILES>
CCC(Br)c1nnc(Cc2ccccc2)o1
<RANDOM_SMILES>
C(c1oc(nn1)C(CC)Br)c1ccccc1 c1cc(ccc1)Cc1nnc(C(CC)Br)o1 c1(Cc2nnc(C(CC)Br)o2)ccccc1
<SELFIES>
[C][C][C][Branch1][C][Br][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N]
<BRICS>
[8*]C[8*] [14*]c1nnc([14*])o1 [8*]C(Br)CC [16*]c1c... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.