text stringlengths 37 3.91k |
|---|
<SMILES>
CCOC(=O)OC1CC(C(=O)OC)C2(C)CCC3C(=O)OC(c4ccoc4)CC3(C)C2C1=O
<RANDOM_SMILES>
C1C2(C)C3C(C(OC(OCC)=O)CC(C(OC)=O)C3(C)CCC2C(=O)OC1c1ccoc1)=O O1C(CC2(C)C3C(C(CC(C3=O)OC(OCC)=O)C(OC)=O)(C)CCC2C1=O)c1ccoc1 O1C(=O)C2CCC3(C)C(CC(C(C3C2(CC1c1ccoc1)C)=O)OC(OCC)=O)C(=O)OC
<SELFIES>
[C][C][O][C][=Branch1][C][=O][O][C][... |
<CANONICAL>
N#Cc1ccc(-c2cnnc(NCc3cc(-c4ccccn4)n[nH]3)n2)c(C(F)(F)F)c1
<RANDOMIZED>
c1cc(c(cc1C#N)C(F)(F)F)-c1nc(nnc1)NCc1cc(n[nH]1)-c1ncccc1
|
<SMILES>
NC(=O)C1CC(C2CC2)CC[NH2+]1
<RANDOM_SMILES>
C1(C2CC(C(=O)N)[NH2+]CC2)CC1 C1CC1C1CC[NH2+]C(C1)C(=O)N [NH2+]1C(CC(C2CC2)CC1)C(=O)N
<SELFIES>
[N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][NH2+1][Ring1][=Branch2]
<BRICS>
[6*]C(N)=O [13*]C1CC(C2CC2)CC[NH2+]1
<SCAFFOLD>
C1CC(C2... |
<SMILES>
CCOc1ccc(C2=C(O)C(=O)N(c3cccc(C)c3C)C2c2ccc(N(C)C)cc2)cc1
<RANDOM_SMILES>
c1(C)cccc(N2C(C(=C(O)C2=O)c2ccc(OCC)cc2)c2ccc(cc2)N(C)C)c1C c1(C)c(cccc1N1C(C(=C(O)C1=O)c1ccc(cc1)OCC)c1ccc(N(C)C)cc1)C c1cc(N(C)C)ccc1C1N(c2c(C)c(ccc2)C)C(=O)C(O)=C1c1ccc(cc1)OCC
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring2][O][C... |
<CANONICAL>
CCC(C)(C)C(=O)OC1CC2CC(C#N)C(C2)C1
<RANDOMIZED>
N#CC1C2CC(OC(C(CC)(C)C)=O)CC(C2)C1
|
<SMILES>
CCN(CC)c1cc(OC)nc(N)n1
<RANDOM_SMILES>
Nc1nc(N(CC)CC)cc(OC)n1 c1(nc(nc(N(CC)CC)c1)N)OC N(CC)(c1cc(nc(N)n1)OC)CC
<SELFIES>
[C][C][N][Branch1][Ring1][C][C][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][C][N][=N][Ring1][=Branch2]
<BRICS>
[4*]CC [14*]c1cc([14*])nc(N)n1 [3*]OC [5*]N([5*])[5*]
<SCAFFOLD>
c1cn... |
<SMILES>
O=C([O-])CC1CS(=O)(=O)CCN1CCc1ccsc1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCS(=O)(=O)CC1[13*] [8*]CC(=O)[O-] [16*]c1ccsc1 [4*]CC[8*]
|
<CANONICAL>
CCCOC(=O)c1c(N)sc(C(=O)OCCOC)c1C
<RANDOMIZED>
C(OC)COC(c1sc(N)c(c1C)C(=O)OCCC)=O
|
<SMILES>
CCCCC(=O)c1cc(Cl)cc(Br)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COC1CCC(N(C)C(=O)C[NH2+]CC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH2+]CC1CCC(CNC(=O)c2ccccc2)CC1)NC1CCCCC1
|
<SMILES>
CC1CCCN(c2nc3c(cc2C[NH3+])CCCC3)C1C
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC(C)C1C [14*]c1nc2c(cc1[16*])CCCC2 [8*]C[NH3+]
|
<CANONICAL>
CC(CN1CC[NH2+]CC1)S(=O)(=O)C1CCCC1
<RANDOMIZED>
C1C(CCC1)S(=O)(C(C)CN1CC[NH2+]CC1)=O
|
<SMILES>
OCc1cc(Br)cc2cc(I)sc12
<RANDOM_SMILES>
OCc1cc(Br)cc2c1sc(I)c2 Brc1cc(CO)c2sc(I)cc2c1 c1(CO)cc(cc2c1sc(c2)I)Br
<SELFIES>
[O][C][C][=C][C][Branch1][C][Br][=C][C][C][=C][Branch1][C][I][S][C][Ring1][O][=Ring1][=Branch1]
<BRICS>
[8*]CO [16*]c1cc(Br)cc2cc(I)sc12
<SCAFFOLD>
c1ccc2sccc2c1
<TAGS>
aromatic ring
|
<CANONICAL>
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)c2ccc(Cl)cc2)cc1
<RANDOMIZED>
c1cc(ccc1C)-c1c(n2cc(C)ccc2n1)CC(c1ccc(Cl)cc1)=O
|
<SMILES>
O=C(NN=Cc1ccc(OCc2ccc3ccccc3c2)cc1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NN=Cc1ccc(OCc2ccc3ccccc3c2)cc1)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1
|
<CANONICAL>
O=C(Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1)c1cccc(Br)c1
<RANDOMIZED>
[O-][N+](=O)c1ccc(-c2ccc(cc2)NC(=O)c2cccc(c2)Br)cc1
|
<SMILES>
CC[NH2+]CCNC(=O)CSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]cnc2sc3c(c12)CCCC3
|
<CANONICAL>
COCCOCC1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)CC1
<RANDOMIZED>
c1cn(c([nH]c1=O)=O)CCC(N1CCC(CC1)COCCOC)=O
|
<SMILES>
C[NH2+]C(c1ccc(OC)cc1Br)C1CCCO1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CC2CCCO2)cc1
|
<CANONICAL>
[NH3+]C(C(=O)Nc1cnc2ccccc2c1)c1ccc2ccccc2c1
<RANDOMIZED>
c1cccc2ccc(cc12)C([NH3+])C(=O)Nc1cnc2c(c1)cccc2
|
<SMILES>
CN(CCc1ccncc1)C(=O)c1cnc(Nc2ccc(F)c(F)c2)nc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccc(F)c(F)c1 [5*]N[5*] [5*]N([5*])C [16*]c1ccncc1 [1*]C([6*])=O [14*]c1ncc([16*])cn1
|
<SMILES>
C=C(C)C([NH2+]C)c1ccc(I)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(I)cc1 [5*][NH2+]C [4*]C([8*])C(=C)C
|
<SMILES>
CNC(=O)c1cccn2nc(CC#N)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn2nccc2c1
|
<SMILES>
CC(C)C(=O)Nc1ccc(CNC(=O)N2CCCCC([NH+]3CCCC3)C2)cc1
<RANDOM_SMILES>
C1N(CCCCC1[NH+]1CCCC1)C(=O)NCc1ccc(cc1)NC(=O)C(C)C C1N(C(=O)NCc2ccc(cc2)NC(=O)C(C)C)CC(CCC1)[NH+]1CCCC1 N1(C(NCc2ccc(cc2)NC(=O)C(C)C)=O)CCCCC(C1)[NH+]1CCCC1
<SELFIES>
[C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1]... |
<CANONICAL>
COc1ccc(C)cc1NC(=O)C1CCCN(c2ccc(=O)n(C)n2)C1
<RANDOMIZED>
C1C(CCCN1c1nn(C)c(=O)cc1)C(=O)Nc1c(ccc(c1)C)OC
|
<SMILES>
C=Cc1cc(Cl)ccc1N(C(C)=O)C(=CC)C1CC1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C=C(Nc1ccccc1)C1CC1CO[SiH](c1ccccc1)c1ccccc1
|
<SMILES>
CCc1ccc(NC2=C(c3ccc(OC)cc3)C(=O)N(c3ccc(F)cc3F)C2=O)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1F [5*]NC1=C(c2ccc([16*])cc2)C(=O)N([10*])C1=O [16*]c1ccc([16*])cc1 [8*]CC [3*]OC
|
<SMILES>
CCC(CC)(NC(=O)c1ccc(N2CCOC2=O)cc1)c1ccc(Cl)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1ccc(N2CCOC2=O)cc1
|
<SMILES>
COCCOc1ccccc1NC(=O)N(C)CC1CCCO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CCCO1)Nc1ccccc1
|
<SMILES>
Fc1ccc(N2CCCC([NH2+]C3CCCC3)C2)c(F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CCCC([NH2+]C3CCCC3)C2)cc1
|
<SMILES>
Cc1cc(=O)c(C(=O)NCCC[NH+]2CCCCC2C)nn1-c1ccccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCC[NH+]1CCCCC1)c1nn(-c2ccccc2)ccc1=O
|
<SMILES>
O=C(Cc1c[nH]c2cc(F)ccc12)Nc1cc(C(F)(F)F)ccc1F
<RANDOM_SMILES>
c1c2[nH]cc(c2ccc1F)CC(Nc1c(ccc(C(F)(F)F)c1)F)=O c12c(ccc(F)c2)c(CC(=O)Nc2cc(C(F)(F)F)ccc2F)c[nH]1 c1c2c(c(c[nH]2)CC(=O)Nc2cc(C(F)(F)F)ccc2F)ccc1F
<SELFIES>
[O][=C][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Bran... |
<SMILES>
O=C(NCCC1=CCCC1)c1cc(I)ccc1Br
<RANDOM_SMILES>
C1(CCCC=1)CCNC(=O)c1cc(ccc1Br)I C(NCCC1=CCCC1)(c1c(Br)ccc(c1)I)=O c1(C(=O)NCCC2=CCCC2)c(Br)ccc(I)c1
<SELFIES>
[O][=C][Branch1][O][N][C][C][C][=C][C][C][C][Ring1][Branch1][C][=C][C][Branch1][C][I][=C][C][=C][Ring1][#Branch1][Br]
<BRICS>
[5*]N[5*] [1*]C([6*])=O [... |
<CANONICAL>
CCCC(=O)Nc1sc(CC)cc1C(=O)NCCC(=O)[O-]
<RANDOMIZED>
C(C)c1sc(c(c1)C(=O)NCCC([O-])=O)NC(CCC)=O
|
<SMILES>
Cc1ccccc1-c1ccc2c(c1)C1CC(N(C)S(=O)(=O)c3ccc(Cl)cc3)C(C(C)O)C[NH+]1CC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NC1CC[NH+]2CCc3ccc(-c4ccccc4)cc3C2C1)c1ccccc1
|
<SMILES>
CCn1c(CN(C)C(=O)Cn2c3ccccc3c(=O)c3ccccc32)nc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [9*]n1c2ccccc2c(=O)c2ccccc21 [4*]C[8*] [5*]N([5*])C [8*]CC [9*]n1c([14*])nc2ccccc21
|
<CANONICAL>
C#CC(CC)NC(=O)CCOC1CC[NH2+]CC1
<RANDOMIZED>
C#CC(NC(=O)CCOC1CC[NH2+]CC1)CC
|
<SMILES>
NC(=O)C(NC(=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
|
<CANONICAL>
CC(C)NC(=O)C(C)[NH2+]CC(=O)Nc1c(Cl)cccc1Cl
<RANDOMIZED>
N(c1c(Cl)cccc1Cl)C(=O)C[NH2+]C(C)C(NC(C)C)=O
|
<CANONICAL>
CCOc1cc(C)nc(-c2ccccc2)n1
<RANDOMIZED>
c1(C)nc(-c2ccccc2)nc(c1)OCC
|
<SMILES>
C[NH+]1C2CCC1CC(NC(=O)c1cn(-c3ccccc3)nc1-c1ccccc1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC2CCC(C1)[NH2+]2)c1cn(-c2ccccc2)nc1-c1ccccc1
|
<CANONICAL>
Cc1ccc(C)c(NC(=O)C2CCN(S(=O)(=O)c3cc(F)ccc3F)CC2)c1
<RANDOMIZED>
C1(C(Nc2c(ccc(c2)C)C)=O)CCN(CC1)S(c1cc(ccc1F)F)(=O)=O
|
<SMILES>
CCOc1cc(C)c(CNC(=O)OC)cc1C
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [5*]N[5*] [4*]C[8*] [16*]c1cc(C)c([16*])cc1C [1*]C([1*])=O [3*]OC
|
<CANONICAL>
CCn1c(CNC(=O)NC2CC(=O)N(C3CC3)C2)nc2ccccc21
<RANDOMIZED>
CCn1c(nc2c1cccc2)CNC(NC1CC(N(C2CC2)C1)=O)=O
|
<SMILES>
CCCN(C(=O)c1scnc1C)c1nc2c(s1)CCc1c-2cnn1C
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2c(s1)CCc1c-2cnn1C [14*]c1scnc1C [4*]CCC [5*]N([5*])[5*] [1*]C([6*])=O
|
<SMILES>
COCC(C)(C)C12OOC1(c1cccc(O)c1)OCC2(C)C
<RANDOM_SMILES>
Oc1cc(ccc1)C12OCC(C)(C2(C(C)(COC)C)OO1)C C1OC2(OOC2(C1(C)C)C(C)(C)COC)c1cc(O)ccc1 COCC(C12OOC2(c2cccc(O)c2)OCC1(C)C)(C)C
<SELFIES>
[C][O][C][C][Branch1][C][C][Branch1][C][C][C][O][O][C][Ring1][Ring2][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1... |
<SMILES>
O=C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)c1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1
<RANDOM_SMILES>
c1cc(Cl)ccc1-c1nn(-c2ccccc2)cc1C(NCc1cn(Cc2ccc(C(F)(F)F)cc2)nn1)=O c1(-n2cc(c(-c3ccc(cc3)Cl)n2)C(=O)NCc2nnn(Cc3ccc(cc3)C(F)(F)F)c2)ccccc1 c1c(ccc(C(F)(F)F)c1)Cn1cc(CNC(=O)c2c(nn(c2)-c2ccccc2)-c2ccc(cc2)Cl)nn1
<SELFIES>
[O][=C... |
<SMILES>
CC(OC(=O)Nc1c(-c2ccc(-c3ccc(C4(C(=O)[O-])CC4)cc3)cc2)nnn1C)c1ccccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1[nH]nnc1-c1ccc(-c2ccc(C3CC3)cc2)cc1)OCc1ccccc1
|
<CANONICAL>
COc1c(C)cnc(CS(C)=O)c1C
<RANDOMIZED>
c1(c(c(c(cn1)C)OC)C)CS(=O)C
|
<CANONICAL>
O=C(C1=C([NH+]2CCc3ccccc3C2)C(c2ccccc2)N(Cc2ccccc2)c2cc[nH+]cc21)C1=C([NH+]2CCc3ccccc3C2)C(c2ccccc2)N(Cc2ccccc2)c2cc[nH+]cc21
<RANDOMIZED>
c12c[nH+]ccc1N(Cc1ccccc1)C(c1ccccc1)C(=C2C(=O)C1c2c[nH+]ccc2N(C(c2ccccc2)C=1[NH+]1Cc2ccccc2CC1)Cc1ccccc1)[NH+]1Cc2c(CC1)cccc2
|
<SMILES>
CC(C)(C)C(O)CCCc1csc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[16*]c1csc2ccccc12 [8*]CCCC(O)C(C)(C)C
|
<SMILES>
CC1C[NH+](CCC(O)C[NH3+])C(C)CO1
<SCAFFOLD>
[MASK]
<ANSWER>
C1COCC[NH2+]1
|
<CANONICAL>
[NH3+]CC1CCCCCC1Sc1ncco1
<RANDOMIZED>
C1CCCCC(Sc2ncco2)C1C[NH3+]
|
<SMILES>
Cc1cc(C)cc(-n2c(C)cc(C=C(C#N)C(=O)NCc3ccco3)c2C)c1
<RANDOM_SMILES>
c1c(-n2c(cc(C=C(C(=O)NCc3occc3)C#N)c2C)C)cc(cc1C)C c1c(cc(C)cc1-n1c(cc(C=C(C(NCc2occc2)=O)C#N)c1C)C)C c1(cc(cc(c1)-n1c(c(C=C(C#N)C(=O)NCc2ccco2)cc1C)C)C)C
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][Ring1][N][C][Branch1][C]... |
<SMILES>
COc1ccc([N+](=O)[O-])cc1C(=O)N1CCCCO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCCCO1
|
<SMILES>
C=C(C(=O)NS(=O)(=O)c1cccc2cc[nH]c12)N(C(=O)C1CN(C(=O)OC(C)(C)C)CC1CCc1ccccc1)C1CC1
<RANDOM_SMILES>
C1(CCc2ccccc2)C(CN(C(=O)OC(C)(C)C)C1)C(=O)N(C(C(=O)NS(=O)(=O)c1c2c(cc[nH]2)ccc1)=C)C1CC1 [nH]1c2c(cccc2cc1)S(NC(=O)C(=C)N(C1CC1)C(=O)C1C(CCc2ccccc2)CN(C(OC(C)(C)C)=O)C1)(=O)=O C1(CN(C(OC(C)(C)C)=O)CC1CCc1ccccc1... |
<SMILES>
COc1ccc(-c2cc(C(C)=O)n(-c3ccccc3)n2)cc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1nc([14*])cc1[14*] [6*]C(C)=O [16*]c1ccc([16*])cc1 [16*]c1ccccc1 [3*]OC
|
<SMILES>
Cc1c([N+](=O)[O-])ccc(CC#N)c1F
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([N+](=O)[O-])c(C)c1F [8*]CC#N
|
<SMILES>
C[NH+](C)CC(NC(=O)c1cccc(NS(=O)(=O)c2cccs2)c1)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1cccc(NS(=O)(=O)c2cccs2)c1
|
<CANONICAL>
OC1C[NH+](C2CCC(CNc3nc(NCc4ccccc4OC(F)(F)F)ncc3F)CC2)C1
<RANDOMIZED>
C(F)(F)(F)Oc1c(CNc2ncc(F)c(NCC3CCC([NH+]4CC(O)C4)CC3)n2)cccc1
|
<SMILES>
Cc1ccc(C(=O)[O-])c(NC2(C)CCCCC2)c1
<BRICS>
[MASK]
<ANSWER>
[4*]C1(C)CCCCC1 [6*]C(=O)[O-] [5*]N[5*] [16*]c1ccc(C)cc1[16*]
|
<SMILES>
O=C(Nc1ccccc1NCC(F)(F)F)c1ccon1
<RANDOM_SMILES>
n1occc1C(Nc1c(NCC(F)(F)F)cccc1)=O C(Nc1c(cccc1)NC(=O)c1nocc1)C(F)(F)F FC(CNc1ccccc1NC(=O)c1ccon1)(F)F
<SELFIES>
[O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][Branch1][C][F][Branch1][C][F][F][C][C][=C][O][N][=Ring1][Branch1]
... |
<SMILES>
CC([NH3+])CC(C)(C)Cc1ccn(C2CCCCC2)n1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCCC1 [8*]CC(C)(C)CC(C)[NH3+] [9*]n1ccc([14*])n1
|
<SMILES>
CCCCS(=O)(=O)N1CC(CC[NH3+])c2ccccc21
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC(CC[NH3+])c2ccccc21 [12*]S(=O)(=O)CCCC
|
<CANONICAL>
COc1cc(C(=O)OC(C)C(=O)NCc2ccco2)ccc1OC(C)C
<RANDOMIZED>
c1c(C(=O)OC(C)C(=O)NCc2ccco2)ccc(c1OC)OC(C)C
|
<SMILES>
[NH3+]C1CC2CCCC(C1)[NH+]2C1CCCNC1=O
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCNC1=O [5*][NH+]1C2CCCC1CC([NH3+])C2
|
<CANONICAL>
CCOc1ccccc1NC(=O)C(=O)Nc1ccccc1[N+](=O)[O-]
<RANDOMIZED>
c1([N+](=O)[O-])c(cccc1)NC(C(Nc1c(cccc1)OCC)=O)=O
|
<SMILES>
COc1cccc(C(=O)NCC2(c3ccsc3)CCCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1(c2ccsc2)CCCC1)c1ccccc1
|
<SMILES>
CN(CC1CC(O)C1)c1ccccc1C(N)=[NH2+]
<RANDOM_SMILES>
NC(c1ccccc1N(C)CC1CC(O)C1)=[NH2+] OC1CC(CN(C)c2c(cccc2)C(N)=[NH2+])C1 c1c(N(CC2CC(O)C2)C)c(ccc1)C(N)=[NH2+]
<SELFIES>
[C][N][Branch1][O][C][C][C][C][Branch1][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=NH2+1]
<BRICS>
[1... |
<SMILES>
Cc1ccc2c(c1)-c1cc(N(c3ccc4c(c3)-c3cc(C)ccc3C4)c3ccc4c(c3)-c3cc(C)ccc3C4)ccc1C2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)Cc1ccc(N(c3ccc4c(c3)-c3ccccc3C4)c3ccc4c(c3)-c3ccccc3C4)cc1-2
|
<CANONICAL>
O=C1CC=C(c2ccc3c(c2)OCO3)CC1
<RANDOMIZED>
C1(c2cc3OCOc3cc2)=CCC(=O)CC1
|
<CANONICAL>
CC1(C)N=C(c2cc(Cl)cc(Cl)c2)OC1(Br)C(Br)Br
<RANDOMIZED>
C1(OC(C(Br)Br)(C(C)(N=1)C)Br)c1cc(Cl)cc(Cl)c1
|
<SMILES>
CCC(CC)c1nnc2n1NC(c1cc(C)ccc1OC)CS2
<RANDOM_SMILES>
c12nnc(n2NC(CS1)c1c(ccc(c1)C)OC)C(CC)CC C1Sc2n(NC1c1c(OC)ccc(c1)C)c(C(CC)CC)nn2 n1c(C(CC)CC)n2c(n1)SCC(c1cc(C)ccc1OC)N2
<SELFIES>
[C][C][C][Branch1][Ring1][C][C][C][=N][N][=C][N][Ring1][Branch1][N][C][Branch1][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1]... |
<SMILES>
CC(C)(C)OC(=O)N1CCC([NH+]2CCC(CO)CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [5*][NH+]1CCC([15*])CC1 [3*]O[3*] [5*]N1CCC([15*])CC1 [1*]C([1*])=O [4*]C(C)(C)C
|
<SMILES>
CCCCOCCOC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCc1cc(OCC=C(Br)Br)cc(Cl)c1OCCCCBr
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
COc1ccc(CNc2cc3c(cn2)[nH]c2ccccc23)cc1
<RANDOMIZED>
c1c(OC)ccc(CNc2cc3c4c(cccc4)[nH]c3cn2)c1
|
<CANONICAL>
Cc1c(C(=O)NCC(C)Br)cccc1[N+](=O)[O-]
<RANDOMIZED>
[O-][N+](c1cccc(c1C)C(NCC(Br)C)=O)=O
|
<SMILES>
Cc1ccc(OCC(=O)Nc2ccc(C(=O)Nc3ccccc3C(=O)[O-])cc2)cc1C
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1ccc(C)c(C)c1 [16*]c1ccc([16*])cc1 [3*]O[3*] [5*]N[5*] [1*]C([6*])=O [6*]C(=O)[O-] [1*]C(=O)C[4*]
|
<CANONICAL>
C#CC(CC)[NH2+]C1C2CCCOC2C1(C)C
<RANDOMIZED>
C1(C)(C([NH2+]C(C#C)CC)C2C1OCCC2)C
|
<CANONICAL>
CS(=O)(=O)CCn1cc(N)nn1
<RANDOMIZED>
n1nc(cn1CCS(C)(=O)=O)N
|
<SMILES>
CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)Nc4ccccc4)cc3)C2=O)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [7*]C1C(=O)NC(=O)N([10*])C1=O [5*]N[5*] [16*]c1ccccc1 [7*]C[8*] [1*]C(=O)C[4*]
|
<SMILES>
O=C(NCc1ccc(Br)s1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cccs1)c1cc(-c2cccnc2)nc2c1cnn2Cc1ccco1
|
<SMILES>
CC(C)(C)c1ccc(-c2cc(CC[NH3+])cs2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cccs2)cc1
|
<CANONICAL>
CC1(C(=O)[O-])CCN(C(=O)C2CCCN(S(=O)(=O)Cc3ccccc3)C2)C1
<RANDOMIZED>
c1ccccc1CS(=O)(N1CC(C(N2CC(C)(C([O-])=O)CC2)=O)CCC1)=O
|
<SMILES>
CC(C)CN(c1nc(Cl)nc2[nH]ncc12)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ncc2cn[nH]c2n1
|
<SMILES>
O=C1CC(c2ccc(Cl)cc2Cl)c2c(c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc23)O1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [14*]c1cc(=O)c2c([O-])c(O)c3c(c2o1)C(c1ccc(Cl)cc1Cl)CC(=O)O3
|
<SMILES>
COc1cc(C)c2[nH]c(=O)c(C)c(C(=O)[O-])c2c1
<RANDOM_SMILES>
c1(C(=O)[O-])c2cc(OC)cc(c2[nH]c(=O)c1C)C c12cc(cc(c1[nH]c(=O)c(c2C(=O)[O-])C)C)OC Cc1c(c2c(c(cc(c2)OC)C)[nH]c1=O)C([O-])=O
<SELFIES>
[C][O][C][=C][C][Branch1][C][C][=C][NH1][C][=Branch1][C][=O][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][... |
<CANONICAL>
C#CC(NN)c1ccc(Br)cc1Cl
<RANDOMIZED>
Clc1c(C(NN)C#C)ccc(c1)Br
|
<SMILES>
CCCCN(C1CC1)C(C[NH3+])c1ccc(C)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(Cl)c1 [15*]C1CC1 [5*]N([5*])[5*] [4*]CCCC [4*]C([8*])C[NH3+]
|
<CANONICAL>
C=C(c1ccc(OCCCCCC)c(OCCCCCC)c1)c1c2ccccc2c(C(=C)c2ccc(OCCCCCC)c(OCCCCCC)c2)c2ccccc12
<RANDOMIZED>
c1(OCCCCCC)c(OCCCCCC)cc(C(c2c3c(c(C(c4cc(OCCCCCC)c(cc4)OCCCCCC)=C)c4c2cccc4)cccc3)=C)cc1
|
<SMILES>
Cc1cc(F)ccc1NC(=O)c1ccc(NC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)N4CCOCC4)ccc3Cl)CC2)c(C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)Nc2ccc(C(=O)Nc3ccccc3)cc2)CC1)Nc1cccc(C(=O)N2CCOCC2)c1
|
<CANONICAL>
CCOc1ccc(CNC(=O)CCCN2c3cccc4cccc(c34)S2(=O)=O)cc1
<RANDOMIZED>
O=S1(c2cccc3c2c(N1CCCC(=O)NCc1ccc(OCC)cc1)ccc3)=O
|
<SMILES>
CC(C)c1c(C(F)(F)F)cc2nc(N)nn2c1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn2ncnc2c1
|
<SMILES>
O=C(NCc1ccc(F)cc1Cl)OC1CCOc2ncccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)OC1CCOc2ncccc21
|
<SMILES>
CCC(C)NS(=O)(=O)c1cc(OC)c(OC)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
C[NH+](C)CCCNS(=O)(=O)Cc1cccc(Cl)c1
<RANDOM_SMILES>
O=S(NCCC[NH+](C)C)(=O)Cc1cc(ccc1)Cl c1(cccc(Cl)c1)CS(=O)(NCCC[NH+](C)C)=O c1cc(Cl)cc(CS(=O)(=O)NCCC[NH+](C)C)c1
<SELFIES>
[C][NH1+1][Branch1][C][C][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1]
<... |
<SMILES>
O=C(N1CCC[NH+](CCOCCO)CC1)C12CC3CC(CC(C3)C1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(N1CCC[NH2+]CC1)C12CC3CC(CC(C3)C1)C2
|
<SMILES>
COC(=O)NC(C(=O)N1CC(F)CC1C1=[NH+]C(=O)C2C=C(c3ccc(-c4ccc(-c5c[nH+]c(C6CC(F)CN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4)c4c3CC3(CCCCC3)C4)C=CC2=N1)C(C)C
<RANDOM_SMILES>
C1CCCC2(Cc3c(C4=CC5C(=O)[NH+]=C(N=C5C=C4)C4CC(F)CN4C(C(NC(=O)OC)C(C)C)=O)ccc(-c4ccc(-c5c[nH+]c(C6N(C(C(NC(OC)=O)C(C)C)=O)CC(C6)F)[nH]5)cc4)c3C2)C1 C1(... |
<SMILES>
O=CC(=O)Nc1cccc(Cl)c1Cl
<RANDOM_SMILES>
Clc1cccc(NC(C=O)=O)c1Cl O=CC(=O)Nc1cccc(c1Cl)Cl c1cc(c(Cl)c(Cl)c1)NC(=O)C=O
<SELFIES>
[O][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl]
<BRICS>
[5*]N[5*] [16*]c1cccc(Cl)c1Cl [1*]C(=O)C=O
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic rin... |
End of preview. Expand in Data Studio
README.md exists but content is empty.
- Downloads last month
- 43