text stringlengths 37 3.91k |
|---|
<SMILES>
O=c1nc(-c2ccccc2)c2c(=O)[nH]ncc2[nH]1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [14*]c1nc(=O)[nH]c2cn[nH]c(=O)c12
|
<SMILES>
CCCN(CC(=O)[O-])C(=O)Cc1nnn(-c2ccccc2)c1C
<RANDOM_SMILES>
c1(ccccc1)-n1c(c(CC(=O)N(CC([O-])=O)CCC)nn1)C [O-]C(CN(CCC)C(=O)Cc1c(C)n(nn1)-c1ccccc1)=O C(CC)N(C(Cc1nnn(c1C)-c1ccccc1)=O)CC([O-])=O
<SELFIES>
[C][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][=Branch1][C][=O][C][C][N][=N][N][Branch1][=... |
<SMILES>
COC(C)(I)C(=O)Cc1cccc(CI)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
|
<CANONICAL>
CC(C)(C)OC(=O)CC(CC(=O)OC(C)(C)C)N(CCC(=O)NCCNC(=O)C(CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
<RANDOMIZED>
O(C(C)(C)C)C(CC(CC(OC(C)(C)C)=O)N(CCC(NCCNC(C(NC(OC(C)(C)C)=O)CCCCNC(OCc1ccccc1)=O)=O)=O)C(OC(C)(C)C)=O)=O
|
<SMILES>
C[NH+]=C(NCCc1c(C)noc1C)NCc1cc(Cl)cc(Cl)c1OC(F)F
<RANDOM_SMILES>
C(c1c(c(Cl)cc(c1)Cl)OC(F)F)NC(=[NH+]C)NCCc1c(noc1C)C Cc1c(c(no1)C)CCNC(=[NH+]C)NCc1cc(Cl)cc(c1OC(F)F)Cl [NH+](=C(NCc1c(OC(F)F)c(Cl)cc(c1)Cl)NCCc1c(onc1C)C)C
<SELFIES>
[C][NH1+1][=C][Branch1][#C][N][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][... |
<SMILES>
O=C([O-])CCc1ccc(Sc2nc3ccccc3n3c(C(F)(F)F)nnc23)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [16*]c1ccc([16*])cc1 [8*]C(F)(F)F [8*]CCC(=O)[O-] [14*]c1nc2ccccc2n2c([14*])nnc12
|
<SMILES>
Cc1ccc(NC(=O)c2ccc(NC(=O)C(C)[NH+]3CCC(C(=O)NCC(=O)Nc4cccc(NC(=O)c5ccc(Cl)cc5)c4)CC3)c(C)c2)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc([16*])c(C)c1 [5*][NH+]1CCC([15*])CC1 [16*]c1cccc([16*])c1 [5*]N[5*] [16*]c1ccc(C)cc1F [1*]C([6*])=O [16*]c1ccc(Cl)cc1 [1*]C(=O)C[4*]
|
<SMILES>
CCCOc1c(Cl)cc(C(=O)NCC(=O)NC(C)C)cc1OCC
<RANDOM_SMILES>
C(CC)Oc1c(cc(cc1Cl)C(=O)NCC(=O)NC(C)C)OCC c1(Cl)c(OCCC)c(OCC)cc(c1)C(=O)NCC(=O)NC(C)C c1c(c(c(Cl)cc1C(=O)NCC(=O)NC(C)C)OCCC)OCC
<SELFIES>
[C][C][C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1... |
<SMILES>
O=C(c1cccc(S(=O)(=O)NC2CC2)c1)N1CC2CCC1C2
<RANDOM_SMILES>
C1N(C(c2cccc(c2)S(=O)(NC2CC2)=O)=O)C2CCC1C2 c1ccc(cc1S(=O)(NC1CC1)=O)C(=O)N1C2CCC(C2)C1 c1cc(cc(S(NC2CC2)(=O)=O)c1)C(=O)N1CC2CCC1C2
<SELFIES>
[O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C]... |
<SMILES>
CC(=O)Nc1cccc(C(=O)NCC(O)COc2cccc(Cl)c2Cl)c1
<RANDOM_SMILES>
Clc1cccc(OCC(O)CNC(=O)c2cc(NC(=O)C)ccc2)c1Cl c1ccc(OCC(O)CNC(=O)c2cccc(NC(C)=O)c2)c(c1Cl)Cl C(C)(=O)Nc1cc(C(=O)NCC(O)COc2cccc(Cl)c2Cl)ccc1
<SELFIES>
[C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C]... |
<SMILES>
CCc1ccc(C(CNC(=O)N2CC3CCCC3(C(=O)[O-])C2)[NH+](C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1ccccc1)N1CC2CCCC2C1
|
<CANONICAL>
CCC[NH+](Cc1cc(=O)c2cc(C#Cc3ccc(-c4ccc(Cl)cc4)cn3)ccc2o1)CC1CC1
<RANDOMIZED>
c1c(cnc(c1)C#Cc1ccc2c(c1)c(=O)cc(o2)C[NH+](CCC)CC1CC1)-c1ccc(cc1)Cl
|
<SMILES>
CCC1(O)C[NH+](C2CCC(=O)CC2)C1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [15*]C1CCC(=O)CC1 [5*][NH+]1CC([15*])(O)C1
|
<SMILES>
CCC(CC)N(CCOC)C(=O)NC(COC)C(=O)[O-]
<RANDOM_SMILES>
O=C(NC(COC)C([O-])=O)N(C(CC)CC)CCOC O(C)CC(C([O-])=O)NC(N(CCOC)C(CC)CC)=O C(NC(=O)N(CCOC)C(CC)CC)(COC)C(=O)[O-]
<SELFIES>
[C][C][C][Branch1][Ring1][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][N][C][Branch1][Ring2][C][O][C][C][=Branch1][C][=O... |
<CANONICAL>
O=C([O-])CCC(=O)N(Cc1nc2ccc(F)c(F)c2s1)c1cccc(Br)c1
<RANDOMIZED>
n1c2ccc(c(F)c2sc1CN(c1cc(ccc1)Br)C(=O)CCC([O-])=O)F
|
<SMILES>
Cc1cc2nc(N3C(=O)C(=O)C(=C([O-])c4ccc(Cl)c(Cl)c4)C3c3ccc(O)cc3)sc2cc1C
<RANDOM_SMILES>
Clc1c(ccc(c1)C([O-])=C1C(c2ccc(cc2)O)N(C(=O)C1=O)c1nc2cc(C)c(C)cc2s1)Cl c1c2c(sc(N3C(=O)C(=O)C(=C(c4cc(c(Cl)cc4)Cl)[O-])C3c3ccc(cc3)O)n2)cc(c1C)C C1(c2ccc(cc2)O)C(=C([O-])c2cc(Cl)c(cc2)Cl)C(=O)C(=O)N1c1sc2cc(c(C)cc2n1)C
<S... |
<SMILES>
O=C(c1cc2cccnc2[nH]1)N1CCOCC1C1CCCO1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc2cccnc2[nH]1 [1*]C([6*])=O [5*]N1CCOCC1C1CCCO1
|
<SMILES>
CCCc1ccc(S(=O)(=O)NC2CCCCC2Br)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NC1CCCCC1)c1ccccc1
|
<SMILES>
COC1=CC(=O)c2c(c(COC(=O)N(C)CCN(C)C(=O)Oc3c(COC(=O)c4cc5ccccc5oc4=O)cc(C)cc3COC(=O)c3cc4ccccc4oc3=O)c(C)n2C)C1=O
<RANDOM_SMILES>
c1cc2c(oc(c(C(OCc3c(OC(=O)N(CCN(C)C(=O)OCc4c(C)n(C)c5c4C(C(=CC5=O)OC)=O)C)c(COC(c4cc5c(cccc5)oc4=O)=O)cc(C)c3)=O)c2)=O)cc1 c1(OC(=O)N(CCN(C)C(=O)OCc2c(n(c3C(C=C(OC)C(=O)c23)=O)C)C)... |
<SMILES>
Nc1cc(CN2C(=O)CCSC2=O)ccc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)c(N)c1 [10*]N1C(=O)CCSC1=O [8*]C[8*]
|
<SMILES>
COC1OC(COC(C)=O)C(OC2OC(COC(C)=O)C(OC3OC(COC(C)=O)C(OC4OC(COC(C)=O)C(OC)C(O)C4OC(C)=O)C(O)C3OC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C1OC(C)=O
<RANDOM_SMILES>
C(OC1C(OC2OC(C(C(O)C2OC(C)=O)OC2C(OC(=O)C)C(O)C(OC)C(O2)COC(C)=O)COC(=O)C)C(COC(=O)C)OC(C1OC(C)=O)OC1C(OC(OC)C(OC(=O)C)C1OC(=O)C)COC(=O)C)(C)=O OC1C(C(OC... |
<CANONICAL>
Cc1noc(C)c1C(C)[NH2+]CCCC(N)=[NH+]O
<RANDOMIZED>
C([NH2+]C(C)c1c(onc1C)C)CCC(N)=[NH+]O
|
<SMILES>
CC(NC(=O)COC(=O)c1cccc2ccccc12)c1ccc2c(c1)OCO2
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCO2 [16*]c1cccc2ccccc12 [3*]O[3*] [5*]N[5*] [4*]C([8*])C [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
O=C(Nc1cccc(O)c1)Nc1ncc(CCNc2ncnc3ccsc23)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ncnc2ccsc12 [14*]c1cnc([14*])s1 [4*]CC[8*] [5*]N[5*] [16*]c1cccc(O)c1 [1*]C([1*])=O
|
<SMILES>
c1ccc(-c2ccc3cc(-c4c5ccccc5c(-c5c6ccccc6c(-c6ccccc6-c6ccccc6)c6ccccc56)c5ccccc45)ccc3c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccc3cc(-c4c5ccccc5c(-c5c6ccccc6c(-c6ccccc6-c6ccccc6)c6ccccc56)c5ccccc45)ccc3c2)cc1
|
<SMILES>
C[NH2+]CC(=O)NCCC(CCC(=O)[O-])C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
C=CC[NH+](CCO)CC(=O)NCCC(C)C
<RANDOM_SMILES>
CC(C)CCNC(C[NH+](CC=C)CCO)=O C(CO)[NH+](CC(NCCC(C)C)=O)CC=C C(CO)[NH+](CC=C)CC(=O)NCCC(C)C
<SELFIES>
[C][=C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C]
<BRICS>
[4*]CCO [4*]CCC(C)C [5*][NH+]([5*])[5*] [5*]N[5*] [4*]CC=... |
<CANONICAL>
C=CCCCCCCCC=CC#CCCCC(=O)CCC(O)CC(=O)OC
<RANDOMIZED>
C=CCCCCCCCC=CC#CCCCC(CCC(CC(=O)OC)O)=O
|
<SMILES>
COCCCNC(=O)Cc1cscn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cscn1
|
<SMILES>
COc1ccc2nc(N(Cc3ccccc3)C(=O)c3ccc4c(c3)OCCO4)sc2c1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2ccc([16*])cc2s1 [16*]c1ccc2c(c1)OCCO2 [4*]C[8*] [16*]c1ccccc1 [5*]N([5*])[5*] [1*]C([6*])=O [3*]OC
|
<CANONICAL>
CCC(O)c1ccc(N2CCCCCC2)nc1
<RANDOMIZED>
C1CCCCN(C1)c1ncc(cc1)C(O)CC
|
<SMILES>
Cc1cccc2c(=O)n(CCC(=O)N(C)Cc3ccccc3[N+](=O)[O-])cnc12
<RANDOM_SMILES>
c1(=O)c2c(c(ccc2)C)ncn1CCC(=O)N(Cc1c(cccc1)[N+](=O)[O-])C c1nc2c(cccc2c(=O)n1CCC(=O)N(C)Cc1c([N+]([O-])=O)cccc1)C c12c(c(ccc2)C)ncn(c1=O)CCC(=O)N(C)Cc1ccccc1[N+]([O-])=O
<SELFIES>
[C][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1... |
<SMILES>
OCCOCC[NH2+]Cc1cc(Cl)cc(Cl)c1O
<RANDOM_SMILES>
Clc1cc(c(c(C[NH2+]CCOCCO)c1)O)Cl Clc1cc(cc(c1O)C[NH2+]CCOCCO)Cl C([NH2+]CCOCCO)c1c(O)c(cc(Cl)c1)Cl
<SELFIES>
[O][C][C][O][C][C][NH2+1][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O]
<BRICS>
[4*]CCO [3*]O[3*] [4*]CC[4*] [4*]C[8*] [16... |
<SMILES>
COc1cc(Br)c(-c2nccnc2NN)cc1OC
<RANDOM_SMILES>
c1(c(cc(c(c1)Br)-c1nccnc1NN)OC)OC n1c(-c2cc(c(cc2Br)OC)OC)c(ncc1)NN Brc1cc(OC)c(cc1-c1nccnc1NN)OC
<SELFIES>
[C][O][C][=C][C][Branch1][C][Br][=C][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][N][N][C][=C][Ring1][#C][O][C]
<BRICS>
[14*]c1nccnc1NN [3*]OC [16*]... |
<SMILES>
CCCn1ncc(Br)c1C1(O)CCCCC1CC
<BRICS>
[MASK]
<ANSWER>
[8*]CC [9*]n1ncc(Br)c1[14*] [15*]C1CCCCC1([15*])O [8*]CCC
|
<SMILES>
CN1C(=O)C2(CCC=CC2CCO)c2ccccc21
<BRICS>
[MASK]
<ANSWER>
[8*]CCO [15*]C1C=CCCC12C(=O)N(C)c1ccccc12
|
<CANONICAL>
CCCCc1oc2ccccc2c1C(OC(=O)C(C)(C)C)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1
<RANDOMIZED>
o1c(CCCC)c(C(c2cc(c(OCC[NH+](CC)CC)c(c2)I)I)OC(C(C)(C)C)=O)c2ccccc12
|
<CANONICAL>
O=C1c2cc(Cl)ccc2OS(=O)(=O)C1Cc1ccccc1
<RANDOMIZED>
C(c1ccccc1)C1S(=O)(=O)Oc2c(C1=O)cc(Cl)cc2
|
<CANONICAL>
CCNC(NCC(O)c1ccc(Cl)s1)=[NH+]Cc1nc(C)c(C)o1
<RANDOMIZED>
C(NC(=[NH+]Cc1oc(c(n1)C)C)NCC)C(O)c1sc(cc1)Cl
|
<SMILES>
C=CCCC([NH2+]C)c1ccco1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [5*][NH2+]C [4*]C([8*])CCC=C
|
<CANONICAL>
CCCCCCOc1c(Cl)cc(C(=O)Nc2nnc(SCCCC)s2)cc1Cl
<RANDOMIZED>
c1(SCCCC)sc(nn1)NC(=O)c1cc(Cl)c(OCCCCCC)c(Cl)c1
|
<SMILES>
CCN(CC)C(=O)c1cc(S(N)(=O)=O)ccc1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
Cc1cc(C(O)Cc2ncccc2C)ccc1Cl
<RANDOMIZED>
c1c(C(O)Cc2c(C)cccn2)ccc(c1C)Cl
|
<SMILES>
Cc1cc2c(cc([N+](=O)[O-])c3nnc(C)n32)n1Cc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [9*]n1c(C)cc2c1cc([N+](=O)[O-])c1nnc(C)n12 [8*]C[8*]
|
<CANONICAL>
C=CC(=O)Sc1ccc(C(=O)Oc2ccc(SC(=O)C(=C)C)cc2)c(C(F)(F)F)c1
<RANDOMIZED>
C(=O)(c1ccc(cc1C(F)(F)F)SC(C=C)=O)Oc1ccc(cc1)SC(=O)C(C)=C
|
<SMILES>
CC(C)(C)OC(=O)NNC(=O)c1cc(-c2ccc(C#CC#CC3CC3C(=O)N3CCCCC3C(=O)[O-])cc2)nc2ccncc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CC1C#CC#Cc1ccc(-c2ccc3cnccc3n2)cc1)N1CCCCC1
|
<SMILES>
[O-][n+]1nc(Cl)nc2cc3c(cc21)CCC3
<SCAFFOLD>
[MASK]
<ANSWER>
c1n[nH+]c2cc3c(cc2n1)CCC3
|
<SMILES>
COc1ccc(N(CC(=O)NC2CCCCC2)S(=O)(=O)c2cc(C)ccc2C)cc1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1cc(C)ccc1C [16*]c1ccc([16*])cc1 [15*]C1CCCCC1 [5*]N[5*] [5*]N([5*])[5*] [3*]OC [1*]C(=O)C[4*]
|
<SMILES>
CCCC=CC=CC=C(C)C(C(=O)OC1=C(OC)C(C)=COC1)[NH+](C)C
<RANDOM_SMILES>
O(C)C1=C(COC=C1C)OC(C(C(C)=CC=CC=CCCC)[NH+](C)C)=O C(C=CC=CCCC)=C(C)C([NH+](C)C)C(=O)OC1COC=C(C)C=1OC C(C(C(OC1=C(C(=COC1)C)OC)=O)[NH+](C)C)(=CC=CC=CCCC)C
<SELFIES>
[C][C][C][C][=C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][C]... |
<SMILES>
CC1(C)CCC(c2ccccc2-c2cc(C(=O)[O-])on2)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCC(C)(C)CC1 [14*]c1cc([14*])on1 [6*]C(=O)[O-] [16*]c1ccccc1[16*]
|
<SMILES>
CC(C)(C)CC1[NH2+]C(C(=O)Nc2ccc(C(N)=O)nc2)C(c2cccc(I)c2F)C12C(=O)Nc1cc(Cl)ccc12
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([16*])cn1 [6*]C(N)=O [8*]CC(C)(C)C [13*]C1[NH2+]C([13*])C2(C(=O)Nc3cc(Cl)ccc32)C1[15*] [5*]N[5*] [1*]C([6*])=O [16*]c1cccc(I)c1F
|
<SMILES>
CN(C)C(=O)C[NH+]=C(NCC1CCCCO1)NC1CC2CCC1O2
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCC1CCCCO1)NC1CC2CCC1O2
|
<SMILES>
NC(=O)c1ccc(Oc2ccc(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [6*]C(N)=O [16*]c1ccc([N+](=O)[O-])cc1 [5*]N[5*] [4*]CC[4*] [1*]C([6*])=O
|
<SMILES>
Nc1cncc(NCCCOCCO)c1
<RANDOM_SMILES>
c1c(cncc1N)NCCCOCCO c1(cncc(NCCCOCCO)c1)N C(O)COCCCNc1cncc(c1)N
<SELFIES>
[N][C][=C][N][=C][C][Branch1][=Branch2][N][C][C][C][O][C][C][O][=C][Ring1][=C]
<BRICS>
[16*]c1cncc(N)c1 [4*]CCC[4*] [4*]CCO [3*]O[3*] [5*]N[5*]
<SCAFFOLD>
c1ccncc1
<TAGS>
aromatic ring
|
<SMILES>
CCCC(=NNC(N)=S)c1ccccn1
<BRICS>
[MASK]
<ANSWER>
CCCC(=NNC(N)=S)c1ccccn1
|
<SMILES>
COc1cccc(-c2n[nH]c(C(C)C)n2)c1
<RANDOM_SMILES>
n1c(-c2cc(ccc2)OC)nc([nH]1)C(C)C O(c1cccc(c1)-c1nc([nH]n1)C(C)C)C O(c1cc(ccc1)-c1n[nH]c(n1)C(C)C)C
<SELFIES>
[C][O][C][=C][C][=C][C][Branch1][#C][C][=N][NH1][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][=C][Ring1][=C]
<BRICS>
[8*]C(C)C [16*]c... |
<SMILES>
CC(C)C(NC(=O)CCn1ccnn1)c1cccc(C(F)(F)F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [4*]C([8*])C(C)C [5*]N[5*] [1*]C(=O)CC[8*] [8*]C(F)(F)F [9*]n1ccnn1
|
<SMILES>
NC(=[NH+]OCCCOc1ccc(Cl)cc1)c1ccsc1
<RANDOM_SMILES>
O([NH+]=C(N)c1cscc1)CCCOc1ccc(Cl)cc1 c1cc(ccc1Cl)OCCCO[NH+]=C(N)c1ccsc1 c1cc(ccc1Cl)OCCCO[NH+]=C(c1cscc1)N
<SELFIES>
[N][C][=Branch2][Ring1][C][=NH1+1][O][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=C][S][C][=Ring1][Branch1]
<B... |
<SMILES>
O=C1NCCCC1NC(=O)C12CC3CC(CC(C3)C1)C2
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N[5*] [15*]C1CCCNC1=O [15*]C12CC3CC(CC(C3)C1)C2
|
<SMILES>
C=CCc1c(O)cc(O)c(C(C)=O)c1O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCOc1cc(C[NH2+]C2CC2)ccc1OCC1CCOC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(OCC2CCOC2)ccc1C[NH2+]C1CC1
|
<CANONICAL>
COCCC([NH3+])c1nn2c(C3CCOC3)nnc2s1
<RANDOMIZED>
n1c(n2nc(sc2n1)C([NH3+])CCOC)C1CCOC1
|
<SMILES>
C1#SC(=c2ccc(-c3cccs3)cc2=C2C=CC#S2)C=C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(=C2C=CC#S2)c(=C2C=CC#S2)c1 [14*]c1cccs1
|
<CANONICAL>
Cc1ccc(Cl)cc1-n1nc(-c2cccs2)c2c1NCCCC2
<RANDOMIZED>
C1CCc2c(-c3cccs3)nn(c2NC1)-c1cc(Cl)ccc1C
|
<SMILES>
CCC1CC(OC(C)=O)CCO1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [1*]C(C)=O [13*]C1CC([15*])CCO1 [3*]O[3*]
|
<SMILES>
COc1ccc(C(=O)OCc2cc(=O)n3cc(Cl)ccc3n2)cc1Br
<RANDOM_SMILES>
c1c(=O)n2cc(ccc2nc1COC(=O)c1cc(Br)c(OC)cc1)Cl n1c(cc(=O)n2cc(Cl)ccc21)COC(c1cc(Br)c(cc1)OC)=O O(c1ccc(cc1Br)C(OCc1nc2ccc(Cl)cn2c(c1)=O)=O)C
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][O][C][C][=C][C][=Branch1][C][=O][N][C]... |
<CANONICAL>
CC(CC(F)(F)F)NCc1ccc2c(c1)NCC2
<RANDOMIZED>
FC(F)(CC(NCc1cc2NCCc2cc1)C)F
|
<SMILES>
C=C(C)CN(C)C(=O)c1cccc2cc[nH]c12
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [16*]c1cccc2cc[nH]c12 [5*]N([5*])C [4*]CC(=C)C
|
<SMILES>
Nc1cc(Cl)ccc1-c1ccccc1C1CCC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [15*]C1CCC1 [16*]c1ccc(Cl)cc1N
|
<SMILES>
CN(Cc1cncn1Cc1ccc(C#N)cc1)S(=O)(=O)Cc1cccc(Cl)c1
<RANDOM_SMILES>
c1(Cn2cncc2CN(S(=O)(Cc2cc(ccc2)Cl)=O)C)ccc(cc1)C#N C(#N)c1ccc(cc1)Cn1cncc1CN(C)S(=O)(=O)Cc1cccc(c1)Cl c1(ccc(cc1)C#N)Cn1cncc1CN(S(=O)(=O)Cc1cccc(Cl)c1)C
<SELFIES>
[C][N][Branch2][Ring1][=Branch1][C][C][=C][N][=C][N][Ring1][Branch1][C][C][=C][C... |
<SMILES>
C=CCOCCC(CC)CC(CCCCC)OC=C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
O=[N+]([O-])c1cc(C(F)F)c(CCl)nc1Br
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)F [8*]CCl [14*]c1nc(Br)c([N+](=O)[O-])cc1[16*]
|
<SMILES>
COC(=O)C1(C(=O)OC)CC2C=CC(C)C(c3ccc(OC)cc3)C2C1
<RANDOM_SMILES>
O(C(C1(CC2C(C(C)C=CC2C1)c1ccc(cc1)OC)C(OC)=O)=O)C O=C(C1(C(OC)=O)CC2C(C1)C(c1ccc(cc1)OC)C(C=C2)C)OC O=C(C1(CC2C(C1)C(c1ccc(cc1)OC)C(C=C2)C)C(=O)OC)OC
<SELFIES>
[C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][C][... |
<SMILES>
Cc1c(-c2noc(-c3ccc(OC(C)C)c(C#N)c3)n2)ccc2c1CC[NH+](CCCC(N)=[NH2+])C2
<RANDOM_SMILES>
o1c(nc(n1)-c1c(C)c2c(C[NH+](CCCC(=[NH2+])N)CC2)cc1)-c1cc(c(OC(C)C)cc1)C#N O(C(C)C)c1c(cc(-c2nc(no2)-c2ccc3c(CC[NH+](C3)CCCC(N)=[NH2+])c2C)cc1)C#N c1(C)c2CC[NH+](Cc2ccc1-c1nc(on1)-c1cc(c(cc1)OC(C)C)C#N)CCCC(N)=[NH2+]
<SELFI... |
<CANONICAL>
CCCN(CC(=O)Nc1cc(Cl)ccc1Cl)C(=O)c1cc(-c2ccco2)nc2onc(C)c12
<RANDOMIZED>
c1c(C(N(CC(Nc2c(Cl)ccc(Cl)c2)=O)CCC)=O)c2c(nc1-c1occc1)onc2C
|
<SMILES>
CN(C)c1ccc(NC(=O)C2CCCCC2)cc1C(=O)NCCC[NH+](C)C
<RANDOM_SMILES>
C1CCCCC1C(=O)Nc1cc(C(=O)NCCC[NH+](C)C)c(cc1)N(C)C O=C(c1cc(NC(C2CCCCC2)=O)ccc1N(C)C)NCCC[NH+](C)C C1CCCCC1C(Nc1cc(c(cc1)N(C)C)C(=O)NCCC[NH+](C)C)=O
<SELFIES>
[C][N][Branch1][C][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C]... |
<SMILES>
CC(C)CC(N)(C(=O)OC(=O)OCc1ccccc1)[NH+]1CCCC1N=O
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])(N)CC(C)C [3*]O[3*] [5*][NH+]1CCCC1N=O [4*]C[8*] [16*]c1ccccc1 [1*]C([1*])=O
|
<CANONICAL>
COCCNc1ccc(C(=O)NCC(=O)Nc2cccc(Cl)c2C)cc1[N+](=O)[O-]
<RANDOMIZED>
Clc1c(C)c(ccc1)NC(CNC(c1ccc(c([N+]([O-])=O)c1)NCCOC)=O)=O
|
<SMILES>
Cc1c(Cl)c(C)c(Sc2c(C)c(Cl)c(C)c(Br)c2O)c(O)c1Br
<RANDOM_SMILES>
c1(c(c(c(Br)c(c1Sc1c(c(c(c(c1O)Br)C)Cl)C)O)C)Cl)C Clc1c(c(Sc2c(O)c(Br)c(C)c(c2C)Cl)c(O)c(Br)c1C)C Cc1c(c(O)c(c(c1Cl)C)Br)Sc1c(c(c(C)c(Br)c1O)Cl)C
<SELFIES>
[C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][S][C][=C][Bra... |
<SMILES>
CC(C)CC1NC(=O)c2ccc(F)cc2OCc2noc(n2)CCCCCCCCNC(=O)C(Cc2cscn2)N(C)C(=O)C2CC(O)CN2C1=O
<BRICS>
[MASK]
<ANSWER>
[14*]c1cscn1 [8*]CC(C)C [13*]C1NC(=O)c2ccc(F)cc2OCc2noc(n2)CCCCCCCCNC(=O)C([13*])N(C)C(=O)C2CC(O)CN2C1=O [8*]C[8*]
|
<SMILES>
Cc1c(NC(=O)C[NH+]2CCC(C(=O)NCCC(=O)Nc3cc(NC(=O)C(C)C)ccc3F)CC2)cccc1C(=O)Nc1c(F)cccc1F
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(F)cccc1F [1*]C(=O)C(C)C [5*][NH+]1CCC([15*])CC1 [16*]c1cccc([16*])c1C [5*]N[5*] [1*]C(=O)CC[4*] [16*]c1ccc(F)c([16*])c1 [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
Nc1nc(NC2CCC([NH3+])CC2)ccc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NC2CCCCC2)nc1
|
<SMILES>
COC(=O)C1=CC(=O)OC12C(=O)N(Cc1ccccc1)c1cccc(OC)c12
<RANDOM_SMILES>
O1C(=O)C=C(C12c1c(OC)cccc1N(Cc1ccccc1)C2=O)C(OC)=O O=C(C1=CC(=O)OC12C(=O)N(Cc1ccccc1)c1c2c(OC)ccc1)OC c1cc2c(C3(OC(=O)C=C3C(=O)OC)C(=O)N2Cc2ccccc2)c(c1)OC
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1]... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.