text stringlengths 37 3.91k |
|---|
<SMILES>
CCC([NH3+])C(SC(C)C(C)O)c1ccc(C)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [4*]C(C)C(C)O [4*]C([8*])C([NH3+])CC [16*]c1ccc(C)cc1
|
<SMILES>
Cc1nc(NN)c(C)c(OCC[NH+](C)C2CC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(OCC[NH2+]C2CC2)ncn1
|
<SMILES>
CCNC(NCC1(OC)CCOCC1)=[NH+]Cc1ccc(C)cc1OCCC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C(NCC1CCOCC1)=[NH+]Cc1ccccc1
|
<CANONICAL>
CCCN(C(=O)NCCc1ccccc1)C(C)C
<RANDOMIZED>
C(NC(=O)N(CCC)C(C)C)Cc1ccccc1
|
<CANONICAL>
CC1CC([NH2+]C2CCOC(C)C2)CC(C)(C)C1
<RANDOMIZED>
[NH2+](C1CC(C)OCC1)C1CC(C)(CC(C1)C)C
|
<SMILES>
CC(C)=CCC(C)N=C(C)C1(C)CCC1
<BRICS>
[MASK]
<ANSWER>
[7*]C(C)C [7*]CCC(C)N=C(C)C1(C)CCC1
|
<SMILES>
Cc1nc(C[NH3+])c(-c2ccc(Br)s2)o1
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(-c2cnco2)c1
|
<SMILES>
COc1ccc(CCNC(=O)CSc2ccc3c(c2)OCCO3)cc1OC(F)F
<RANDOM_SMILES>
C(c1cc(OC(F)F)c(cc1)OC)CNC(CSc1cc2OCCOc2cc1)=O FC(Oc1cc(CCNC(CSc2cc3OCCOc3cc2)=O)ccc1OC)F S(c1cc2c(cc1)OCCO2)CC(NCCc1cc(OC(F)F)c(cc1)OC)=O
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C]... |
<CANONICAL>
CC(C)(O)c1cccc(-c2c[nH]c3ncc(C=C(C(N)=O)C(N)=O)c-3c2)c1
<RANDOMIZED>
OC(C)(c1cccc(c1)-c1cc2c(cnc-2[nH]c1)C=C(C(N)=O)C(N)=O)C
|
<SMILES>
COCC(C)OC(=O)c1cn[nH]c1-c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccn[nH]2)cc1
|
<SMILES>
CN(CCNC(=O)C#Cc1cccc(Cl)c1)c1nccn1C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C#Cc1cccc(Cl)c1 [5*]N[5*] [4*]CC[4*] [5*]N([5*])C [14*]c1nccn1C
|
<SMILES>
COc1ccc(C(=O)N(C)CC(=O)N2CCC(C(=O)[O-])CC2)c(C)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c(C)c1 [5*]N1CCC([15*])CC1 [5*]N([5*])C [1*]C([6*])=O [6*]C(=O)[O-] [3*]OC [1*]C(=O)C[4*]
|
<SMILES>
Cc1cc(C(=O)NC2CCCCC2C)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2ccc(C(=O)N(C)C)cc2C)CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc([16*])c(C)c1 [15*]C1CCCCC1C [5*][NH+]1CCC([15*])CC1 [5*]N[5*] [1*]C([6*])=O [5*]N(C)C [1*]C(=O)C[4*]
|
<CANONICAL>
COc1ccc(F)c(C(=O)C2CNc3ncc(-c4ccccc4)cc32)c1
<RANDOMIZED>
c1(ccc(F)c(C(=O)C2c3cc(-c4ccccc4)cnc3NC2)c1)OC
|
<SMILES>
N#CNC1(N)[NH+]=C(N)Nc2c(N=Nc3ccc(S(=O)(=O)N4CCCCC4)cc3)c(=O)[nH]n21
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]n2c(c1N=Nc1ccc(S(=O)(=O)N3CCCCC3)cc1)NC=[NH+]C2
|
<SMILES>
NC(=O)Cc1ccc2c(c1)CC1[NH2+]CCCC21
<RANDOM_SMILES>
NC(=O)Cc1cc2c(cc1)C1C(C2)[NH2+]CCC1 c1cc2c(CC3[NH2+]CCCC32)cc1CC(N)=O c12ccc(cc2CC2[NH2+]CCCC12)CC(=O)N
<SELFIES>
[N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][NH2+1][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1]
<B... |
<SMILES>
CCOc1cc(C=C2SC(=O)N(CC(=O)Nc3cccc4ccccc34)C2=O)cc(I)c1OCc1ccccc1
<RANDOM_SMILES>
CCOc1c(OCc2ccccc2)c(I)cc(C=C2SC(N(CC(=O)Nc3cccc4c3cccc4)C2=O)=O)c1 S1C(=Cc2cc(OCC)c(OCc3ccccc3)c(I)c2)C(N(C1=O)CC(=O)Nc1cccc2c1cccc2)=O C(N1C(=O)C(=Cc2cc(c(OCc3ccccc3)c(c2)OCC)I)SC1=O)C(=O)Nc1cccc2c1cccc2
<SELFIES>
[C][C][O][C]... |
<CANONICAL>
Fc1[nH+]c(F)c(F)c(NCc2ccc(Cn3cnc4ccccc43)cc2)c1F
<RANDOMIZED>
C(n1cnc2ccccc21)c1ccc(cc1)CNc1c(c(F)[nH+]c(F)c1F)F
|
<SMILES>
CCCCCC(C#N)N=C=O
<BRICS>
[MASK]
<ANSWER>
CCCCCC(C#N)N=C=O
|
<SMILES>
CCN(C)C(=O)NCCCCC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CCCCC(=O)[O-] [4*]CC [5*]N[5*] [5*]N([5*])C [1*]C([1*])=O
|
<SMILES>
CCc1ccc(NC(=O)CC(=O)Nc2ccc(OC)c(OC)c2)cc1
<RANDOM_SMILES>
c1cc(ccc1NC(CC(Nc1cc(OC)c(cc1)OC)=O)=O)CC COc1c(OC)cc(cc1)NC(CC(Nc1ccc(cc1)CC)=O)=O c1c(CC)ccc(NC(CC(=O)Nc2cc(c(cc2)OC)OC)=O)c1
<SELFIES>
[C][C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][... |
<SMILES>
N#Cc1ccc([N+](=O)[O-])c(Nc2ccc(F)cc2F)c1
<RANDOM_SMILES>
Fc1ccc(Nc2cc(C#N)ccc2[N+](=O)[O-])c(c1)F O=[N+]([O-])c1ccc(C#N)cc1Nc1ccc(F)cc1F O=[N+](c1c(cc(C#N)cc1)Nc1ccc(cc1F)F)[O-]
<SELFIES>
[N][#C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=... |
<CANONICAL>
Cc1c(-c2ccc(Cl)cc2)c(=O)oc2cc(OCc3ccc([N+](=O)[O-])cc3)ccc12
<RANDOMIZED>
c1cc(COc2cc3c(c(c(-c4ccc(Cl)cc4)c(o3)=O)C)cc2)ccc1[N+]([O-])=O
|
<CANONICAL>
O=C(Nc1ccc(Oc2ccccc2)cc1)C(=O)Nc1cc(Cl)ccc1Cl
<RANDOMIZED>
c1(ccc(NC(=O)C(=O)Nc2cc(ccc2Cl)Cl)cc1)Oc1ccccc1
|
<CANONICAL>
COc1ccc(N(c2ccc(C=Cc3cccc4ccccc34)cc2)c2ccc(OC)cc2)cc1
<RANDOMIZED>
c1cc(N(c2ccc(cc2)C=Cc2cccc3c2cccc3)c2ccc(OC)cc2)ccc1OC
|
<SMILES>
CC(CC(=O)[O-])NC(=O)CC([NH3+])C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
Cc1c(OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)CCC=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [3*]O[3*] [1*]C(=O)CCC=O [15*]C1CCCCC1 [8*]C(F)(F)F [4*]C[8*] [5*]N1CCc2c1ccc([16*])c2C
|
<SMILES>
CC1(C)CCC(OCCC([NH2+]C2CC2)C(=O)[O-])CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC(OCCC[NH2+]C2CC2)CC1
|
<SMILES>
CC1CCC2(CC1)OCC(C(=O)N(C)Cc1ccccc1)N2C(=O)c1cccc([N+](=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)C1COC2(CCCCC2)N1C(=O)c1ccccc1
|
<SMILES>
CC(C)Oc1c(OS(=O)(=O)[O-])cc2c(=O)oc3c(OC(C)C)c(OS(=O)(=O)[O-])cc4c(=O)oc1c2c34
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1oc2cccc3c(=O)oc4cccc1c4c23
|
<SMILES>
Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1CC#N
<BRICS>
[MASK]
<ANSWER>
[8*]CC#N [14*]c1ncc(B2OC(C)(C)C(C)(C)O2)cc1C
|
<SMILES>
CC(C(=O)OC12CC3CC(CC(C3)C1)C2)C(C)C(=O)SC(C)(C)C
<RANDOM_SMILES>
O(C(=O)C(C)C(C(=O)SC(C)(C)C)C)C12CC3CC(C1)CC(C3)C2 CC(C)(SC(C(C)C(C)C(=O)OC12CC3CC(C1)CC(C3)C2)=O)C C(C)(C(=O)SC(C)(C)C)C(C(=O)OC12CC3CC(C2)CC(C1)C3)C
<SELFIES>
[C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][C][C][C][Branch1][O]... |
<SMILES>
CN1CC[NH+](Cc2ccc(C(F)(F)C3CCN(C(=O)C4(C(F)(F)F)CC4)C3)c(C(F)(F)F)c2)C(C)(C)C1
<BRICS>
[MASK]
<ANSWER>
[8*]C([8*])(F)F [15*]C1([15*])CC1 [16*]c1ccc([16*])c([16*])c1 [5*]N1CCC([15*])C1 [8*]C(F)(F)F [4*]C[8*] [5*][NH+]1CCN(C)CC1(C)C [1*]C([6*])=O
|
<SMILES>
COc1cccc(C(=O)N2CCC(c3noc(-c4ccccc4C)n3)CC2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [14*]c1noc([14*])n1 [5*]N1CCC([15*])CC1 [1*]C([6*])=O [16*]c1ccccc1C [3*]OC
|
<CANONICAL>
CC12C3CC4CC(C3)C1C2C4=O
<RANDOMIZED>
O=C1C2CC3CC(C4C3(C)C41)C2
|
<SMILES>
Cc1ccc(Cc2ccc(C)s2)o1
<SCAFFOLD>
[MASK]
<ANSWER>
c1coc(Cc2cccs2)c1
|
<SMILES>
Cn1c(Br)nn(C2CSC2)c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]cnn1C1CSC1
|
<SMILES>
N#CC(C(=N)C(C#N)C#N)=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
<SCAFFOLD>
[MASK]
<ANSWER>
C=C1C=C(c2ccccc2)OC(c2ccccc2)=C1
|
<SMILES>
CCOc1ccc(C[NH+](C)CC(=O)Nc2ccnn2C(C)C)cc1
<RANDOM_SMILES>
c1c(ccc(c1)C[NH+](CC(Nc1ccnn1C(C)C)=O)C)OCC c1cc(n(n1)C(C)C)NC(=O)C[NH+](Cc1ccc(OCC)cc1)C CCOc1ccc(C[NH+](C)CC(Nc2ccnn2C(C)C)=O)cc1
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C... |
<SMILES>
CC(=O)Nc1nc2scc(-c3ccc(C)cc3)n2n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2csc3ncnn23)cc1
|
<SMILES>
Cc1ccccc1-n1nc(C(C)C)c2cc(C(=O)[O-])sc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-n2ncc3ccsc32)cc1
|
<SMILES>
CCn1cc(C(=O)[O-])c(=O)c2c(N)c(F)c(N3CC[NH2+]C4(CC4)C3)c(F)c21
<RANDOM_SMILES>
c1(c(c(c(c2c(c(cn(c12)CC)C([O-])=O)=O)N)F)N1CC2(CC2)[NH2+]CC1)F c1(C(=O)[O-])c(c2c(c(c(c(c2N)F)N2CC3([NH2+]CC2)CC3)F)n(CC)c1)=O C1CC21CN(CC[NH2+]2)c1c(F)c2n(CC)cc(c(c2c(c1F)N)=O)C(=O)[O-]
<SELFIES>
[C][C][N][C][=C][Branch1][=Branc... |
<SMILES>
Cc1nn(Cc2ccccc2)c(Cl)c1C=CC(=O)OCC(=O)NC1CCCc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[5*]NC1CCCc2ccccc21 [1*]C(=O)C[7*] [3*]O[3*] [8*]C[8*] [16*]c1ccccc1 [9*]n1nc(C)c([16*])c1Cl [7*]C[8*] [1*]C(=O)C[4*]
|
<SMILES>
Cc1cc(C(=O)Nc2cccc(F)c2)ccc1NC(=O)C(C)[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2cc(Cl)ccc2C(=O)NCC(C)C)CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc(Cl)cc1[16*] [16*]c1ccc([16*])c(C)c1 [5*][NH+]1CCC([15*])CC1 [16*]c1cccc(F)c1 [5*]N1CCCC1[13*] [5*]N[5*] [1*]C([6*])=O [4*]CC(C)C
|
<SMILES>
C[NH+](C)CCN1C(N)=[NH+]CC1c1c(Cl)cccc1Cl
<RANDOM_SMILES>
C(CN1C(=[NH+]CC1c1c(cccc1Cl)Cl)N)[NH+](C)C c1(c(cccc1Cl)Cl)C1N(C(N)=[NH+]C1)CC[NH+](C)C c1(c(c(Cl)ccc1)C1C[NH+]=C(N)N1CC[NH+](C)C)Cl
<SELFIES>
[C][NH1+1][Branch1][C][C][C][C][N][C][Branch1][C][N][=NH1+1][C][C][Ring1][=Branch1][C][=C][Branch1][C][Cl][C... |
<SMILES>
CC1CN(C2CCCCCC2=O)CC[NH+]1Cc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [15*]C1CCCCCC1=O [5*]N1CC[NH+]([5*])C(C)C1 [4*]C[8*]
|
<SMILES>
Cc1cc(-c2nnc(SCC(=O)Nc3ccc(Br)c(Br)c3)o2)no1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nnc(-c2ccon2)o1)Nc1ccccc1
|
<SMILES>
CC(=O)Oc1cc(OC(C)=O)c(Oc2c(OC(C)=O)cc(Oc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3Oc3cc(OC(C)=O)c(OC(C)=O)c(OC(C)=O)c3)cc2OC(C)=O)c(OC(C)=O)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(C)=O [16*]c1cc([16*])c([16*])c([16*])c1 [3*]O[3*] [16*]c1cc([16*])c([16*])c([16*])c1[16*]
|
<CANONICAL>
O=C1CCCC1CCSc1cccs1
<RANDOMIZED>
c1sc(SCCC2C(=O)CCC2)cc1
|
<SMILES>
CC(=NC(C)(C)C)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
<RANDOM_SMILES>
n1([nH]c(C)c(C(C)=NC(C)(C)C)c1=O)-c1ccc(F)cc1 O=c1n([nH]c(c1C(=NC(C)(C)C)C)C)-c1ccc(F)cc1 Fc1ccc(-n2[nH]c(C)c(C(=NC(C)(C)C)C)c2=O)cc1
<SELFIES>
[C][C][=Branch1][#Branch2][=N][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch1][C][C][NH1][N][Branch1... |
<CANONICAL>
CCSC1CCCC1[NH2+]Cc1cc(C)ccc1F
<RANDOMIZED>
C1C(C(SCC)CC1)[NH2+]Cc1cc(ccc1F)C
|
<SMILES>
O=[N+]([O-])c1ccc(NN=Cc2cccc(O)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=NNc1ccccc1)c1ccccc1
|
<SMILES>
COc1ccc(C(=O)NC(C(=O)[O-])C2CC2)cc1S(=O)(=O)NC1CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CC1)c1cccc(S(=O)(=O)NC2CCCC2)c1
|
<CANONICAL>
CC(C)CN(CC(C)C)C(=O)Nc1ccon1
<RANDOMIZED>
CC(C)CN(C(Nc1nocc1)=O)CC(C)C
|
<SMILES>
Cc1cccc(-c2noc(C3(O)CC[NH2+]C3)n2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1noc([14*])n1 [14*]c1cccc(C)n1 [15*]C1(O)CC[NH2+]C1
|
<SMILES>
Cc1cc(C)c2nc(-c3cccc(O)c3O)[nH]c2c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2c(C)cc(C)cc2[nH]1 [16*]c1cccc(O)c1O
|
<CANONICAL>
C=CC(=O)Nc1cc2c(Nc3ccc(Br)c(Cl)c3F)ncnc2cc1OCC[NH2+]CCCC[NH+](C)C
<RANDOMIZED>
O=C(Nc1c(cc2ncnc(Nc3c(c(Cl)c(Br)cc3)F)c2c1)OCC[NH2+]CCCC[NH+](C)C)C=C
|
<CANONICAL>
CN(c1ccc[nH]1)C(C)(C)C[NH3+]
<RANDOMIZED>
[NH3+]CC(C)(C)N(C)c1[nH]ccc1
|
<SMILES>
COc1cncc(N2CCN(c3nc(C)cc(C)n3)CC2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc(C)cc(C)n1 [14*]c1cncc([14*])n1 [5*]N1CCN([5*])CC1 [3*]OC
|
<SMILES>
Cn1sc(=Nc2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1 [14*]c1nc(=Nc2ccc(Cl)cc2)sn1C
|
<SMILES>
O=C1C2=C(C=CCC2)Cc2ccccc21
<RANDOM_SMILES>
C1C=CC2=C(C1)C(=O)c1c(C2)cccc1 O=C1C2CCC=CC=2Cc2ccccc12 C12=C(Cc3ccccc3C1=O)C=CCC2
<SELFIES>
[O][=C][C][=C][Branch1][#Branch1][C][=C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C]
<BRICS>
O=C1C2=C(C=CCC2)Cc2ccccc21
<SCAFFOLD>
O=C1C2=C... |
<SMILES>
CCOc1sc2cc(Cl)ccc2c1N
<RANDOM_SMILES>
Clc1cc2c(cc1)c(N)c(s2)OCC O(CC)c1sc2c(ccc(c2)Cl)c1N c1c2c(cc(c1)Cl)sc(OCC)c2N
<SELFIES>
[C][C][O][C][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N]
<BRICS>
[14*]c1sc2cc(Cl)ccc2c1N [4*]CC [3*]O[3*]
<SCAFFOLD>
c1ccc2sccc2c1
<TAGS>
arom... |
<SMILES>
COc1cccc(C[NH+](C)CCCCC(N)=[NH+]O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
C=C(C)C(=O)C(OC(N)=O)C(CC=O)c1ccc(O)c(-n2nc3ccccc3n2)c1
<RANDOMIZED>
c1c2nn(-c3c(ccc(c3)C(CC=O)C(OC(=O)N)C(=O)C(C)=C)O)nc2ccc1
|
<SMILES>
C=CCC(C)NS(=O)(=O)CCC
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C(C)CC=C [12*]S(=O)(=O)CCC
|
<SMILES>
Cn1nc(CC(C)(C)C)cc1NC(=O)c1cn[nH]c1C1CCOC1
<RANDOM_SMILES>
c1c(n(C)nc1CC(C)(C)C)NC(=O)c1cn[nH]c1C1COCC1 CC(Cc1cc(NC(=O)c2cn[nH]c2C2CCOC2)n(n1)C)(C)C C1C(c2[nH]ncc2C(Nc2n(nc(CC(C)(C)C)c2)C)=O)COC1
<SELFIES>
[C][N][N][=C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][N][C][... |
<SMILES>
CCCCCCCCCCCC[N+](C)(C)CCCCCO
<BRICS>
[MASK]
<ANSWER>
[5*][N+]([5*])(C)C [4*]CCCCCCCCCCCC [4*]CCCCCO
|
<SMILES>
O=C([O-])C1CCCN1C(=O)C1=Cc2cc(Cl)ccc2OC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C1=Cc2cc(Cl)ccc2OC1 [6*]C(=O)[O-] [5*]N1CCCC1[13*]
|
<SMILES>
CCOC(=O)C1C(Cc2ccnc(NC(=O)OC(C)OC(=O)C(C)C)c2)C(=O)N1C(=O)NC(C)C1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C(C)C [1*]C([6*])=O [4*]CC [3*]O[3*] [8*]C[8*] [15*]C1CCCCC1 [5*]N[5*] [10*]N1C(=O)C([15*])C1[13*] [14*]c1cc([16*])ccn1 [4*]C([8*])C
|
<SMILES>
O=C([O-])NCCc1ccc(C(F)(F)F)cc1OC(F)F
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)[O-] [16*]c1ccc([16*])c([16*])c1 [4*]CC[8*] [5*]N[5*] [8*]C(F)(F)F [3*]OC(F)F
|
<CANONICAL>
Cc1ccccc1CC(=O)NCCCCCc1nc2ccccc2n1CCCOc1cccc2ccccc12
<RANDOMIZED>
C(=O)(Cc1ccccc1C)NCCCCCc1n(c2ccccc2n1)CCCOc1c2ccccc2ccc1
|
<SMILES>
CCNC(=[NH+]CCc1cnn(-c2ccccc2)c1)N1CCCC(C(=O)OCC)C1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cc([16*])cn1 [4*]CC [3*]O[3*] [5*]NC(=[NH+]CC[8*])N1CCCC([15*])C1 [16*]c1ccccc1 [1*]C([6*])=O
|
<SMILES>
O=C(CCSc1ccc(Cl)cc1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1cccc(F)c1 [11*]S[11*] [5*]N1CCN([5*])CC1 [1*]C(=O)CC[4*] [16*]c1ccc(Cl)cc1
|
<SMILES>
O=C([O-])CCNC(=O)c1ccc(CC(C(=O)Nc2cccc([S-])c2)c2ccc(C3=CCCCC3)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [16*]c1cccc([S-])c1 [5*]N[5*] [4*]CCC(=O)[O-] [1*]C([6*])=O [1*]C(=O)C([8*])C[8*] [16*]c1ccc(C2=CCCCC2)cc1
|
<CANONICAL>
NC(Nc1cccc2c1CCCC2)=[NH+]CC(O)COc1ccccc1Br
<RANDOMIZED>
C1Cc2c(NC(=[NH+]CC(O)COc3ccccc3Br)N)cccc2CC1
|
<SMILES>
CC[NH2+]C(CCc1cccc(OC)c1F)C(C)C
<RANDOM_SMILES>
C(CC([NH2+]CC)C(C)C)c1cccc(OC)c1F c1ccc(c(c1OC)F)CCC([NH2+]CC)C(C)C C(CC([NH2+]CC)C(C)C)c1c(c(OC)ccc1)F
<SELFIES>
[C][C][NH2+1][C][Branch1][S][C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][C][Branch1][C][C][C]
<BRICS>
[16*]c1cccc([16*])c... |
<SMILES>
O=C(NCC(=O)c1cccs1)c1cscn1
<RANDOM_SMILES>
O=C(CNC(c1cscn1)=O)c1cccs1 C(C(c1cccs1)=O)NC(=O)c1cscn1 c1(cccs1)C(=O)CNC(=O)c1cscn1
<SELFIES>
[O][=C][Branch1][=C][N][C][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][S][C][=N][Ring1][Branch1]
<BRICS>
[4*]CC([6*])=O [5*]N[5*] [14*]c1cccs1 [14*]c1csc... |
<SMILES>
C[NH2+]Cc1ccc(S(=O)(=O)NCCc2ncno2)s1
<RANDOM_SMILES>
c1nc(CCNS(=O)(=O)c2sc(cc2)C[NH2+]C)on1 C(Cc1ncno1)NS(c1sc(C[NH2+]C)cc1)(=O)=O C(NS(c1sc(C[NH2+]C)cc1)(=O)=O)Cc1ncno1
<SELFIES>
[C][NH2+1][C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=N][C][=N][O][Ring1][Branch1][S]... |
<CANONICAL>
COC(=O)CCC(=O)C(C#N)c1nc2ccccc2s1
<RANDOMIZED>
C(CC(C(c1sc2ccccc2n1)C#N)=O)C(OC)=O
|
<CANONICAL>
O=C(C=Cc1cccc(Cl)c1)NCC1(C(=O)[O-])CCC1
<RANDOMIZED>
O=C(C1(CCC1)CNC(C=Cc1cccc(c1)Cl)=O)[O-]
|
<SMILES>
c1ccc2c3nncc-3scc2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c3nncc-3scc2c1
|
<CANONICAL>
COC(C)(C)C(=C(C(=O)[O-])c1cccc(F)c1)c1ccc(S(C)(=O)=O)cc1
<RANDOMIZED>
C(c1cc(F)ccc1)(C(=O)[O-])=C(C(C)(C)OC)c1ccc(cc1)S(=O)(=O)C
|
<CANONICAL>
COc1ccc(-c2nc(=O)c(Br)c(CC(C)C)[nH]2)nn1
<RANDOMIZED>
n1c(OC)ccc(-c2[nH]c(CC(C)C)c(Br)c(=O)n2)n1
|
<SMILES>
CCCCN(C)c1cc(Nc2ccc(N3CCCCC3)cc2)nc(C)n1
<RANDOM_SMILES>
c1cc(ccc1Nc1cc(nc(n1)C)N(C)CCCC)N1CCCCC1 n1c(C)nc(Nc2ccc(N3CCCCC3)cc2)cc1N(CCCC)C CCCCN(C)c1nc(nc(Nc2ccc(N3CCCCC3)cc2)c1)C
<SELFIES>
[C][C][C][C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][... |
<SMILES>
N#Cc1cccc(C=NNC(=O)CCCNc2ccc(C(=O)NN=Cc3cccc(C#N)c3)cc2)c1
<RANDOM_SMILES>
N(C(=O)c1ccc(NCCCC(NN=Cc2cc(ccc2)C#N)=O)cc1)N=Cc1cc(C#N)ccc1 c1ccc(C#N)cc1C=NNC(=O)c1ccc(NCCCC(NN=Cc2cccc(c2)C#N)=O)cc1 N(C(c1ccc(NCCCC(=O)NN=Cc2cc(ccc2)C#N)cc1)=O)N=Cc1cccc(c1)C#N
<SELFIES>
[N][#C][C][=C][C][=C][C][Branch2][Ring2][O... |
<CANONICAL>
O=c1c2ccccc2nnn1C1CCCCC1
<RANDOMIZED>
C1CC(n2c(=O)c3c(nn2)cccc3)CCC1
|
<SMILES>
Cc1cc(C)c(C)c(Oc2ncccc2C[NH3+])c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ccccn2)cc1
|
<SMILES>
O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1)N1CCCC1c1ccc(C(F)(F)F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccc2cc(Oc3ccccn3)ccc2n1)N1CCCC1c1ccccc1
|
<CANONICAL>
CC1(C2NC(=O)NC(N)[NH2+]2)CC1
<RANDOMIZED>
N1C([NH2+]C(NC1=O)C1(C)CC1)N
|
<SMILES>
CCNC(=O)C1C[NH2+]CCN1Cc1cnn(CC)c1
<RANDOM_SMILES>
CCn1cc(cn1)CN1C(C(=O)NCC)C[NH2+]CC1 n1(ncc(CN2CC[NH2+]CC2C(NCC)=O)c1)CC C(n1ncc(c1)CN1CC[NH2+]CC1C(=O)NCC)C
<SELFIES>
[C][C][N][C][=Branch1][C][=O][C][C][NH2+1][C][C][N][Ring1][=Branch1][C][C][C][=N][N][Branch1][Ring1][C][C][C][=Ring1][#Branch1]
<BRICS>
[5*... |
<CANONICAL>
CC(C)[NH2+]Cc1cc(F)c(OCC2CCCC2)c(F)c1
<RANDOMIZED>
[NH2+](Cc1cc(c(c(c1)F)OCC1CCCC1)F)C(C)C
|
<CANONICAL>
CC(C)NCCS(=O)(=O)NCCc1cccs1
<RANDOMIZED>
C(C)(C)NCCS(=O)(NCCc1cccs1)=O
|
<CANONICAL>
CNC(=O)c1cc(NCc2ccc(F)cc2)ccc1Cl
<RANDOMIZED>
N(c1ccc(Cl)c(c1)C(=O)NC)Cc1ccc(cc1)F
|
<SMILES>
COc1ccc(-c2nn(CCC(N)=O)c3c2C[NH2+]CC3)cc1OC
<BRICS>
[MASK]
<ANSWER>
[8*]CCC(N)=O [16*]c1ccc([16*])c([16*])c1 [3*]OC [9*]n1nc([14*])c2c1CC[NH2+]C2
|
<SMILES>
CCc1cccc2c(C(CC(=O)NCCc3ccc(OC)c(OC)c3)c3cccc(OC)c3)c[nH]c12
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CC[8*] [16*]c1cccc([16*])c1 [16*]c1c[nH]c2c([16*])cccc12 [5*]N[5*] [8*]CC [3*]OC [1*]C(=O)CC([8*])[8*]
|
<CANONICAL>
Cc1cccc(OCCn2nnnc2SCC(=O)[O-])c1
<RANDOMIZED>
c1c(cc(cc1)C)OCCn1nnnc1SCC([O-])=O
|
<SMILES>
OCC1(C[NH2+]Cc2cccc(Cl)c2Cl)CC1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [16*]c1cccc(Cl)c1Cl [15*]C1([15*])CC1 [4*]C[8*] [5*][NH2+][5*]
|
<CANONICAL>
CCOC(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2-c1ccc(C)cc1
<RANDOMIZED>
c1cc(C)ccc1-n1nc(c2c(C(OCC)=O)cc(-c3ccccc3)nc12)C
|
<SMILES>
Cc1cc(S(=O)(=O)NC2(CC(=O)[O-])CCC2)c(C)s1
<RANDOM_SMILES>
C1(NS(=O)(c2c(C)sc(C)c2)=O)(CC([O-])=O)CCC1 C1(CCC1)(CC(=O)[O-])NS(=O)(=O)c1c(C)sc(c1)C O=S(NC1(CCC1)CC([O-])=O)(c1cc(sc1C)C)=O
<SELFIES>
[C][C][=C][C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][=Bra... |
<SMILES>
CCOc1ccc(C(=O)N(C)C(Cc2ccccc2)C(=O)[O-])cc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [16*]c1ccc([16*])c([N+](=O)[O-])c1 [16*]c1ccccc1 [5*]N([5*])C [4*]C(C[8*])C(=O)[O-] [1*]C([6*])=O
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.