text stringlengths 37 3.91k |
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<SMILES>
N#Cc1ccc(N2CCC3(CC[NH2+]CC3)CC2)nc1
<RANDOM_SMILES>
C1C[NH2+]CCC21CCN(CC2)c1ccc(C#N)cn1 C12(CC[NH2+]CC1)CCN(CC2)c1ncc(C#N)cc1 C1C2(CC[NH2+]CC2)CCN(c2ccc(C#N)cn2)C1
<SELFIES>
[N][#C][C][=C][C][=C][Branch2][Ring1][C][N][C][C][C][Branch1][Branch2][C][C][NH2+1][C][C][Ring1][=Branch1][C][C][Ring1][O][N][=C][Ring... |
<SMILES>
Cn1cccc1C=CC1=CC(=C(C#N)C#N)CC(C)(C)C1
<BRICS>
[MASK]
<ANSWER>
[7*]CC1=CC([7*])CC(C)(C)C1 [7*]C[8*] [7*]C(C#N)C#N [14*]c1cccn1C
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<SMILES>
CC(C)n1c(N2CCc3ccccc3C2)nc2c(NC3CC3)ncnc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)CCN(c1nc3c(NC4CC4)ncnc3[nH]1)C2
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<CANONICAL>
C=CC(=O)C(O)=CC(=O)N1CCOCC1[NH2+]C1c2ccccc2CCc2ccccc21
<RANDOMIZED>
c1ccc2C([NH2+]C3COCCN3C(C=C(O)C(C=C)=O)=O)c3ccccc3CCc2c1
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<SMILES>
CCCN(c1nccn1CC)C1COCC1C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[15*]C1COCC1[15*] [9*]n1ccnc1[14*] [4*]CCC [5*]N([5*])[5*] [8*]CC [6*]C(=O)[O-]
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<CANONICAL>
Cc1cn(C)nc1C(=O)N1CCC(C(=O)[O-])CC1
<RANDOMIZED>
n1(cc(C)c(C(N2CCC(C(=O)[O-])CC2)=O)n1)C
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<SMILES>
Cc1ccc(S(=O)(=O)n2cccc2B2OC(=O)C[NH+](C)CC(=O)O2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C[NH2+]CC(=O)OB(c2cccn2S(=O)(=O)c2ccccc2)O1
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<SMILES>
CC(C)c1cnc(C[NH+]2CCCC2c2ncc(-c3ccccc3)o2)o1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cnc([14*])o1 [5*][NH+]1CCCC1[13*] [8*]C(C)C [16*]c1ccccc1 [4*]C[8*]
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<SMILES>
CC(C)(c1ccc(Cl)cc1)c1nnc2sc(-c3ccc(C(F)(F)F)cc3F)nn12
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [14*]c1nn2c([14*])nnc2s1 [16*]c1ccc([16*])c(F)c1 [16*]c1ccc(Cl)cc1 [8*]C([8*])(C)C
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<SMILES>
Cc1cc(N2CCN(C(=O)c3cn(Cc4ccccc4)nc3-c3cccnc3)CC2)nc(C(C)C)n1
<RANDOM_SMILES>
c1(C(C)C)nc(N2CCN(CC2)C(=O)c2cn(nc2-c2cccnc2)Cc2ccccc2)cc(n1)C C1N(CCN(C1)c1cc(nc(C(C)C)n1)C)C(=O)c1cn(nc1-c1cccnc1)Cc1ccccc1 C1N(C(c2c(-c3cnccc3)nn(Cc3ccccc3)c2)=O)CCN(c2cc(nc(n2)C(C)C)C)C1
<SELFIES>
[C][C][=C][C][Branch2][Ring2][... |
<SMILES>
Cc1ccc(C(C)C)cc1C(S)C[NH3+]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
C[NH2+]C1CC(C)(C)CCc2ccc(Br)cc21
<RANDOM_SMILES>
c12C(CC(C)(C)CCc2ccc(c1)Br)[NH2+]C C[NH2+]C1c2c(ccc(c2)Br)CCC(C)(C)C1 c12CCC(C)(CC(c2cc(cc1)Br)[NH2+]C)C
<SELFIES>
[C][NH2+1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][=C]
<BRICS>
C[NH2+]C1CC(C)... |
<SMILES>
CCC1C(C(=O)[O-])[NH2+]C2CNC(=O)CC21
<RANDOM_SMILES>
C(C)C1C2CC(=O)NCC2[NH2+]C1C([O-])=O C12C(CNC(C1)=O)[NH2+]C(C([O-])=O)C2CC O=C1NCC2C(C1)C(C(C([O-])=O)[NH2+]2)CC
<SELFIES>
[C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][NH2+1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][Ring1][=N]
<BRICS... |
<SMILES>
CCC([NH2+]C)C(C)c1nc(-c2ccccc2C)no1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ncon2)cc1
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<CANONICAL>
Oc1ccc(Cl)c(F)c1[S-]
<RANDOMIZED>
Oc1ccc(c(F)c1[S-])Cl
|
<SMILES>
Cc1ccc2cc3c(NS(=O)(=O)c4ccc(Cl)cc4)nn(CC(C)C)c3nc2c1
<RANDOM_SMILES>
c1(nn(c2c1cc1c(n2)cc(cc1)C)CC(C)C)NS(=O)(c1ccc(cc1)Cl)=O N(S(c1ccc(Cl)cc1)(=O)=O)c1c2cc3ccc(cc3nc2n(n1)CC(C)C)C c1(C)ccc2c(nc3n(CC(C)C)nc(c3c2)NS(=O)(=O)c2ccc(cc2)Cl)c1
<SELFIES>
[C][C][=C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][S][=Br... |
<SMILES>
O=C([O-])C[NH+]1CCN(S(=O)(=O)CCc2ccccn2)CC1
<RANDOM_SMILES>
O=C([O-])C[NH+]1CCN(S(=O)(=O)CCc2ncccc2)CC1 C1N(CC[NH+](C1)CC([O-])=O)S(CCc1ccccn1)(=O)=O C(=O)(C[NH+]1CCN(CC1)S(=O)(CCc1ccccn1)=O)[O-]
<SELFIES>
[O][=C][Branch1][C][O-1][C][NH1+1][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C]... |
<SMILES>
CCCCNC(=O)c1ccc(CNC(NCC(C)(C)[NH+]2CCCCC2)=[NH+]C)cc1
<RANDOM_SMILES>
c1cc(ccc1C(=O)NCCCC)CNC(NCC(C)(C)[NH+]1CCCCC1)=[NH+]C C1CCCC[NH+]1C(C)(C)CNC(=[NH+]C)NCc1ccc(cc1)C(NCCCC)=O C1[NH+](C(C)(CNC(NCc2ccc(C(NCCCC)=O)cc2)=[NH+]C)C)CCCC1
<SELFIES>
[C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1... |
<CANONICAL>
Cc1nnn(Cc2c[nH]c3ccccc23)c1C(=O)[O-]
<RANDOMIZED>
c1cc2c(c(c[nH]2)Cn2nnc(C)c2C([O-])=O)cc1
|
<SMILES>
Cc1cccc(-c2c(C[NH3+])nnn2CC(O)CO)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1nnc([14*])c1[14*] [16*]c1cccc(C)c1 [8*]C[NH3+] [8*]CC(O)CO
|
<CANONICAL>
O=S(=O)(c1cccc(F)c1)N1CCCC(Oc2ncc(Cl)cn2)C1
<RANDOMIZED>
n1c(OC2CCCN(C2)S(c2cccc(F)c2)(=O)=O)ncc(c1)Cl
|
<CANONICAL>
Cc1cncc(Cc2ccc(N3CCC(Cc4nc(C)c(O)c(C(=O)NCC(=O)[O-])n4)CC3)cc2)c1
<RANDOMIZED>
C(=O)(CNC(=O)c1nc(CC2CCN(c3ccc(cc3)Cc3cncc(c3)C)CC2)nc(C)c1O)[O-]
|
<CANONICAL>
CC(C)(C)C1CCc2c(sc3ncnc(Nc4cccc(C(=O)[O-])c4)c23)C1
<RANDOMIZED>
CC(C1CCc2c3c(ncnc3sc2C1)Nc1cccc(c1)C(=O)[O-])(C)C
|
<SMILES>
Cc1ccc(C)c(CC(Cl)c2ccc(I)cc2)c1
<RANDOM_SMILES>
Ic1ccc(cc1)C(Cl)Cc1cc(ccc1C)C c1c(ccc(C(Cl)Cc2c(C)ccc(c2)C)c1)I Cc1cc(CC(c2ccc(I)cc2)Cl)c(cc1)C
<SELFIES>
[C][C][=C][C][=C][Branch1][C][C][C][Branch1][P][C][C][Branch1][C][Cl][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][=C][Ring1][P]
<BRICS>
[16*]c1c... |
<SMILES>
COc1ccc(CNC(=O)CC(NC(C)=O)c2cccs2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1cccs1)NCc1ccccc1
|
<SMILES>
CCn1cnnc1C[NH2+]C(C)C(=O)Nc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH2+]Cc1nnc[nH]1)Nc1ccccc1
|
<CANONICAL>
CC(C(=O)Nc1cc(C(=O)N2CCOCC2)ccc1Cl)[NH+]1CCC(C(=O)Nc2cccc(C(=O)Nc3cc(F)ccc3F)c2)CC1
<RANDOMIZED>
C(Nc1cccc(c1)C(=O)Nc1cc(F)ccc1F)(=O)C1CC[NH+](CC1)C(C(Nc1cc(C(N2CCOCC2)=O)ccc1Cl)=O)C
|
<SMILES>
Cc1ccc(CN(C)C(=O)c2cccc(O)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1ccccc1
|
<SMILES>
CC(C)(C)OC(=O)N1CC2C(C1)C1CN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)CC21
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccc(-c2ccccc2)cc1)N1CC2C3CNCC3C2C1
|
<CANONICAL>
O=C(Cc1nc(-c2ccccc2)cs1)c1csc(Br)c1
<RANDOMIZED>
c1ccccc1-c1csc(CC(c2cc(sc2)Br)=O)n1
|
<CANONICAL>
CS(=O)c1nc(-c2cccs2)c(-c2ccccc2)s1
<RANDOMIZED>
c1ccc(-c2sc(S(=O)C)nc2-c2cccs2)cc1
|
<SMILES>
CC(=O)c1ccc(Nc2ccnc(Nc3ccccc3Oc3ccccc3)n2)cc1
<RANDOM_SMILES>
c1ccc(Oc2ccccc2)c(c1)Nc1nccc(n1)Nc1ccc(cc1)C(=O)C c1c(nc(nc1)Nc1ccccc1Oc1ccccc1)Nc1ccc(C(=O)C)cc1 c1nc(nc(Nc2ccc(C(C)=O)cc2)c1)Nc1ccccc1Oc1ccccc1
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][N][C][=C][C][=N][C][Branch2][Ring... |
<SMILES>
N#Cc1ccc(Nc2cc(Cc3c(Cl)cccc3Cl)nc(NCCCO)n2)cc1
<RANDOM_SMILES>
N(c1nc(Cc2c(cccc2Cl)Cl)cc(n1)Nc1ccc(cc1)C#N)CCCO c1c(ccc(Nc2cc(Cc3c(cccc3Cl)Cl)nc(NCCCO)n2)c1)C#N n1c(NCCCO)nc(cc1Cc1c(cccc1Cl)Cl)Nc1ccc(cc1)C#N
<SELFIES>
[N][#C][C][=C][C][=C][Branch2][Ring1][P][N][C][=C][C][Branch1][=C][C][C][=C][Branch1][C][C... |
<SMILES>
O=C(C[NH+]1CCCC2C(=O)NCC21)Nc1ccccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCCC2C(=O)NCC21)Nc1ccccc1
|
<SMILES>
COc1cccc(O)c1C1C2=CCC3C(=O)N(c4ccc(Br)cc4)C(=O)C3C2CC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C21C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C2CC=C3C(CC4C(=O)N(c5ccccc5)C(=O)C4C3c3ccccc3)C2C(=O)N1c1ccccc1
|
<SMILES>
CC(=O)N1CCC[NH+](Cc2cccnc2)CCCN(C(=O)CCn2nnc3ccccc32)Cc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCn1nnc2ccccc21)N1CCC[NH+](Cc2cccnc2)CCCNc2ccccc2C1
|
<CANONICAL>
COc1ccc2c(c1)CN(c1ncccn1)CC2
<RANDOMIZED>
n1c(nccc1)N1CCc2ccc(cc2C1)OC
|
<SMILES>
C(=NCCN=Cc1ccc[nH]1)c1ccc[nH]1
<RANDOM_SMILES>
c1cc(C=NCCN=Cc2[nH]ccc2)[nH]c1 C(N=Cc1[nH]ccc1)CN=Cc1ccc[nH]1 C(c1[nH]ccc1)=NCCN=Cc1ccc[nH]1
<SELFIES>
[C][=Branch1][=N][=N][C][C][N][=C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][NH1][Ring1][Branch1]
<BRICS>
C(=NCCN=Cc1ccc[nH]1)c1ccc[nH]1
<SCAFFOLD>
C... |
<SMILES>
NC(=O)C1Cc2ccccc2N1C(=O)C1c2ccccc2Oc2ccccc21
<RANDOM_SMILES>
C1c2ccccc2N(C(C2c3c(Oc4c2cccc4)cccc3)=O)C1C(N)=O C1C(C(=O)N)N(c2ccccc12)C(=O)C1c2c(Oc3c1cccc3)cccc2 c12C(C(=O)N3c4c(CC3C(=O)N)cccc4)c3c(Oc2cccc1)cccc3
<SELFIES>
[N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2... |
<SMILES>
COc1ccc(OCc2ccccc2C#N)c(C(=O)[O-])c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [3*]O[3*] [4*]C[8*] [16*]c1ccccc1C#N [6*]C(=O)[O-] [3*]OC
|
<CANONICAL>
Cc1ccc(CNS(=O)(=O)c2cc(CO)oc2Br)cc1
<RANDOMIZED>
C(c1ccc(cc1)C)NS(=O)(c1cc(CO)oc1Br)=O
|
<SMILES>
C[NH2+]C(C)(CCC[NH+]1CCC(C)C(OC)C1)C(N)=O
<BRICS>
[MASK]
<ANSWER>
[4*]CCCC([4*])(C)C(N)=O [5*][NH2+]C [3*]OC [5*][NH+]1CCC(C)C([15*])C1
|
<CANONICAL>
O=Cc1ccc(OCc2csc(-c3cccs3)n2)cc1
<RANDOMIZED>
c1(COc2ccc(cc2)C=O)nc(-c2cccs2)sc1
|
<SMILES>
CCOC(=O)C1=C(c2ccc(Cl)cc2)N=C(C)C(CC)C1=O
<RANDOM_SMILES>
C1(C(C)=NC(=C(C1=O)C(=O)OCC)c1ccc(Cl)cc1)CC Clc1ccc(C2N=C(C(CC)C(=O)C=2C(OCC)=O)C)cc1 O=C1C(=C(N=C(C)C1CC)c1ccc(cc1)Cl)C(OCC)=O
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Br... |
<SMILES>
COC(=O)c1c(C(=O)OC)c2c(-c3ccc(OCc4ccccc4)cc3)cc3c(CO[Si](C)(C)C(C)(C)C)ccc1n32
<RANDOM_SMILES>
c1cccc(c1)COc1ccc(cc1)-c1c2n3c(c(ccc3c(c2C(=O)OC)C(OC)=O)CO[Si](C)(C(C)(C)C)C)c1 COC(c1c(c2n3c1c(cc3c(CO[Si](C)(C)C(C)(C)C)cc2)-c1ccc(cc1)OCc1ccccc1)C(=O)OC)=O c1c(ccc(c1)-c1c2n3c(c(C(OC)=O)c2C(=O)OC)ccc(c3c1)CO[Si... |
<CANONICAL>
O=C(Nc1ccc(Oc2ccccc2)cc1)Nc1ccc(F)cc1F
<RANDOMIZED>
c1(ccccc1)Oc1ccc(NC(=O)Nc2ccc(F)cc2F)cc1
|
<SMILES>
COc1ccc(C(=O)N2CCC(CNC(=O)c3ccc4c(c3)C(=O)N(C(C)(C)C)C4=O)CC2)cc1OC
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [8*]C(C)(C)C [10*]N1C(=O)c2ccc([16*])cc2C1=O [5*]N[5*] [4*]C[8*] [5*]N1CCC([15*])CC1 [1*]C([6*])=O [3*]OC
|
<CANONICAL>
O=C([O-])c1cc(OC2CC3CCC2C3)ccc1Cl
<RANDOMIZED>
C12C(Oc3ccc(Cl)c(C([O-])=O)c3)CC(CC1)C2
|
<CANONICAL>
Cc1cc2n(Cc3ccc(-c4ccccc4-c4nn[n-]n4)cc3)nc(-c3ccccc3)c([O-])c-2c(=O)c1
<RANDOMIZED>
c1(ccc(cc1)-c1ccccc1-c1nn[n-]n1)Cn1nc(c([O-])c2c(=O)cc(cc-21)C)-c1ccccc1
|
<CANONICAL>
CCn1ccn(Cc2ccc(F)c(C(=O)[O-])c2)c1=O
<RANDOMIZED>
n1(ccn(Cc2ccc(F)c(c2)C([O-])=O)c1=O)CC
|
<SMILES>
C#Cc1cccc(Nc2ncnc3[nH]cc(OC(=O)OC)c23)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(C#C)c1 [14*]c1ncnc2[nH]cc([16*])c12 [3*]O[3*] [5*]N[5*] [1*]C([1*])=O [3*]OC
|
<SMILES>
Cc1cc(Cl)cc(C)c1Oc1ncccc1C=O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ccccn2)cc1
|
<CANONICAL>
C=C(Nc1ccc(C)c(C(F)(F)F)c1)[NH2+]C
<RANDOMIZED>
FC(F)(F)c1c(ccc(c1)NC(=C)[NH2+]C)C
|
<SMILES>
Cc1c(-c2nnc(CC[NH2+]C(C)C)s2)cccc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [4*]C(C)C [14*]c1nnc([14*])s1 [5*][NH2+][5*] [16*]c1cccc([N+](=O)[O-])c1C
|
<CANONICAL>
C=COC(Cc1ccccc1)C1CS1
<RANDOMIZED>
c1ccc(cc1)CC(C1CS1)OC=C
|
<SMILES>
COc1cccc(CCC(=O)NCCNC(=O)c2ccccc2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [5*]N[5*] [4*]CC[4*] [16*]c1ccccc1 [1*]C(=O)CC[8*] [1*]C([6*])=O [3*]OC
|
<SMILES>
CN(c1ccc(C(N)=O)cc1)S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [12*]S(=O)(=O)c1cc([16*])ccc1Cl [6*]C(N)=O [8*]C(F)(F)F [5*]N([5*])C
|
<SMILES>
C[NH+](CC(CCCOC(=O)C12CC3CC(C1)C(=O)C(C3)C2)S(=O)(=O)[O-])C1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C2CC3CC1CC(C(=O)OCCCCC[NH2+]C1CCCCC1)(C3)C2
|
<CANONICAL>
Cn1cncc1C1CC(NC(=O)C2(C)CCC2)CCO1
<RANDOMIZED>
C(C1(CCC1)C)(=O)NC1CCOC(c2cncn2C)C1
|
<CANONICAL>
CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1
<RANDOMIZED>
c1(ccc(OCC)cc1)NC(=O)c1ccc(cc1)S(NC1CCCC1)(=O)=O
|
<SMILES>
CN(CC(C)(C)O)C(=O)c1coc2ccccc12
<RANDOM_SMILES>
c1cccc2occ(C(N(CC(C)(O)C)C)=O)c21 OC(C)(C)CN(C)C(=O)c1c2c(oc1)cccc2 CC(C)(CN(C)C(c1c2ccccc2oc1)=O)O
<SELFIES>
[C][N][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
... |
<SMILES>
COc1ccc(NC(=O)c2cccc(CC(=O)[O-])c2)cc1OC
<RANDOM_SMILES>
N(c1cc(c(cc1)OC)OC)C(c1cc(ccc1)CC(=O)[O-])=O c1ccc(cc1C(Nc1ccc(OC)c(c1)OC)=O)CC([O-])=O O(C)c1c(ccc(NC(c2cc(CC([O-])=O)ccc2)=O)c1)OC
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C]... |
<CANONICAL>
CC(C)(C)c1cc(Cl)c(O)c(CSC2CCCCCCC2)c1
<RANDOMIZED>
Oc1c(cc(C(C)(C)C)cc1Cl)CSC1CCCCCCC1
|
<SMILES>
Cc1cc(F)cc(NS(=O)(=O)c2ccccc2F)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [12*]S(=O)(=O)c1ccccc1F [16*]c1cc(C)cc(F)c1
|
<SMILES>
CCCCC1CCC(C#Cc2c(F)cc(C3CCC(CCCC)CC3)cc2F)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C(#CC1CCCCC1)c1ccc(C2CCCCC2)cc1
|
<CANONICAL>
C1CCC2CC([NH2+]C3CC[NH+](C4CC4)CC3)CCC2C1
<RANDOMIZED>
C1(CC1)[NH+]1CCC(CC1)[NH2+]C1CCC2C(CCCC2)C1
|
<SMILES>
CCCCN(CCCC)c1ccc2cc(C=Cc3cc[n+](CCC[N+](CC)(CC)CC)cc3)ccc2c1C(F)(F)F
<BRICS>
[MASK]
<ANSWER>
[4*]CC [4*]CCC[n+]1ccc([16*])cc1 [16*]c1ccc2c([16*])c([16*])ccc2c1 [8*]C(F)(F)F [5*]N([5*])[5*] [5*][N+]([5*])([5*])[5*] [7*]C[8*] [4*]CCCC
|
<SMILES>
CCn1c2ccccc2c2cc(N=c3sc4cc(N(C)C)ccc4n3CCSC)ccc21
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [11*]SC [8*]CC [9*]n1c(=Nc2ccc3c(c2)c2ccccc2n3[9*])sc2cc([16*])ccc21 [5*]N(C)C
|
<SMILES>
OC1CCCCCC1[NH2+]CCCOCC1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [4*]CCC[4*] [3*]O[3*] [15*]C1CCCCCC1O [4*]C[8*] [5*][NH2+][5*]
|
<SMILES>
CCCN(CCC(=O)NC1CCCc2ccccc21)C(=O)CCc1ccccc1
<RANDOM_SMILES>
C(NC1c2c(CCC1)cccc2)(CCN(C(CCc1ccccc1)=O)CCC)=O CCCN(C(=O)CCc1ccccc1)CCC(=O)NC1c2ccccc2CCC1 C1c2ccccc2C(NC(CCN(CCC)C(=O)CCc2ccccc2)=O)CC1
<SELFIES>
[C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C]... |
<CANONICAL>
Cc1cc(Cl)c(S(=O)(=O)N(C)CC(C)C)cc1N
<RANDOMIZED>
c1(S(=O)(N(CC(C)C)C)=O)cc(N)c(cc1Cl)C
|
<SMILES>
CC(C)Cc1cc(C(C)(C)C)c(OP2OCC3(COP(Oc4c(CC(C)C)cc(C(C)(C)C)cc4CC(C)C)OC3)CO2)c(C(C)(C)C)c1
<BRICS>
[MASK]
<ANSWER>
[3*]OP1OCC2(CO1)COP(O[3*])OC2 [8*]C(C)(C)C [8*]CC(C)C [16*]c1cc([16*])c([16*])c([16*])c1
|
<CANONICAL>
COC(=O)C(C)(C)COc1c(C=O)cc(Cl)cc1OC
<RANDOMIZED>
c1c(c(OCC(C)(C)C(OC)=O)c(OC)cc1Cl)C=O
|
<CANONICAL>
CCn1[nH]c(-c2ccc(Cl)cc2)c2c(C)c(C(N)=O)nc-2c1=O
<RANDOMIZED>
C(=O)(N)c1c(c2c([nH]n(c(c-2n1)=O)CC)-c1ccc(Cl)cc1)C
|
<SMILES>
COC1CC(NC(=O)c2csc(C#CCO)c2)C1
<RANDOM_SMILES>
c1(cc(C(NC2CC(OC)C2)=O)cs1)C#CCO O(C1CC(NC(c2cc(C#CCO)sc2)=O)C1)C C(C#Cc1scc(c1)C(=O)NC1CC(OC)C1)O
<SELFIES>
[C][O][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][Branch1][C][#C][C][O][=C][Ring1][=Branch2][C][Ring1][S]
<BRICS>
[16... |
<SMILES>
CCc1nc2c(N)nc3ccccc3c2n1CC#Cc1ccc([N+](=O)[O-])cc1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [9*]n1c([14*])nc2c(N)nc3ccccc3c21 [8*]CC#Cc1ccc([N+](=O)[O-])cc1
|
<SMILES>
CC(C)Nc1ccc(-c2nsc(C3=C4CCC(NS(N)(=O)=O)C4CC=C3)n2)cc1C#N
<RANDOM_SMILES>
CC(C)Nc1ccc(-c2nc(sn2)C2=C3CCC(C3CC=C2)NS(=O)(=O)N)cc1C#N C(#N)c1c(NC(C)C)ccc(-c2nsc(C3=C4CCC(C4CC=C3)NS(N)(=O)=O)n2)c1 C1(CCC2=C(c3nc(-c4ccc(c(C#N)c4)NC(C)C)ns3)C=CCC21)NS(=O)(=O)N
<SELFIES>
[C][C][Branch1][C][C][N][C][=C][C][=C][Bra... |
<CANONICAL>
Cc1nc(CN(C)C(=O)c2sccc2Cl)n[nH]1
<RANDOMIZED>
CN(Cc1n[nH]c(n1)C)C(c1c(ccs1)Cl)=O
|
<SMILES>
CC1(C)OB(c2ccc3c(c2)C(=O)NCC(=O)N3)OC1(C)C
<BRICS>
[MASK]
<ANSWER>
CC1(C)OB(c2ccc3c(c2)C(=O)NCC(=O)N3)OC1(C)C
|
<SMILES>
CC(=O)NCc1csc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1
<RANDOM_SMILES>
C(NCc1nc(sc1)C1CCN(S(c2ccc(cc2)Cl)(=O)=O)CC1)(C)=O C1N(S(c2ccc(cc2)Cl)(=O)=O)CCC(C1)c1nc(cs1)CNC(=O)C O=C(C)NCc1nc(C2CCN(CC2)S(=O)(c2ccc(cc2)Cl)=O)sc1
<SELFIES>
[C][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch2][Ring1][=C][C][C][C][N][Branch2... |
<SMILES>
CC[NH2+]C(c1cccc(OC(C)C)c1)c1sc(C)nc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2cncs2)cc1
|
<CANONICAL>
COc1ccc(C(=O)C2(P)CCCC2)c(OC)c1
<RANDOMIZED>
C1C(CCC1)(P)C(c1ccc(OC)cc1OC)=O
|
<SMILES>
CCCCn1nc(C(=O)Oc2c(Cl)cccc2Cl)ccc1=O
<RANDOM_SMILES>
c1c(C(Oc2c(cccc2Cl)Cl)=O)nn(c(=O)c1)CCCC n1n(CCCC)c(ccc1C(Oc1c(cccc1Cl)Cl)=O)=O c1(C(Oc2c(cccc2Cl)Cl)=O)nn(c(cc1)=O)CCCC
<SELFIES>
[C][C][C][C][N][N][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C... |
<CANONICAL>
OC1[NH2+]C(Cc2c[nH]c3ccccc23)=CN=C1Cc1ccccc1
<RANDOMIZED>
c1cccc2c(CC3=CN=C(C(O)[NH2+]3)Cc3ccccc3)c[nH]c12
|
<SMILES>
CCN(C(=O)CNc1cc(Cl)ccc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
<RANDOM_SMILES>
COc1ccc(Cl)cc1NCC(=O)N(c1c(N)n(c([nH]c1=O)=O)Cc1ccccc1)CC C(Nc1c(OC)ccc(Cl)c1)C(=O)N(c1c(N)n(Cc2ccccc2)c([nH]c1=O)=O)CC c1c(Cn2c(c(N(CC)C(=O)CNc3cc(ccc3OC)Cl)c([nH]c2=O)=O)N)cccc1
<SELFIES>
[C][C][N][Branch2][Ring1][Ring2][C][=Branch1... |
<SMILES>
CC([NH3+])c1cccnc1OCc1cccc(Br)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(COc2ccccn2)cc1
|
<CANONICAL>
CNC(=O)c1c(NC)nc(OC2C=CC=C(C=O)C2)n1Cc1cccc(Br)c1
<RANDOMIZED>
C(n1c(c(NC)nc1OC1CC(=CC=C1)C=O)C(=O)NC)c1cccc(Br)c1
|
<SMILES>
COc1ccc(-c2nc(COC(=O)CCc3ccc(OC)c(OC)c3)cs2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccccc1)OCc1csc(-c2ccccc2)n1
|
<SMILES>
Cc1cccc2c(NCCc3cccc([N+](=O)[O-])c3)ncnc12
<RANDOM_SMILES>
O=[N+]([O-])c1cc(ccc1)CCNc1c2c(ncn1)c(C)ccc2 [N+](c1cccc(CCNc2c3cccc(c3ncn2)C)c1)(=O)[O-] O=[N+](c1cc(CCNc2c3cccc(C)c3ncn2)ccc1)[O-]
<SELFIES>
[C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1... |
<SMILES>
Cc1cccc(N2CC(c3nnc(NC(=O)CCS(=O)(=O)Cc4ccccc4)s3)CC2=O)c1
<RANDOM_SMILES>
C(Nc1sc(C2CC(=O)N(c3cc(ccc3)C)C2)nn1)(=O)CCS(=O)(Cc1ccccc1)=O c1c(C)cc(N2CC(c3sc(NC(=O)CCS(Cc4ccccc4)(=O)=O)nn3)CC2=O)cc1 c1cc(cc(c1)N1C(CC(C1)c1sc(nn1)NC(=O)CCS(=O)(Cc1ccccc1)=O)=O)C
<SELFIES>
[C][C][=C][C][=C][C][Branch2][Ring2][#C]... |
<SMILES>
CC1(C(=O)NC2CC([NH+](CC(=O)[O-])CC3CC3)C2)CCCCCC1
<RANDOM_SMILES>
C(NC1CC(C1)[NH+](CC([O-])=O)CC1CC1)(C1(CCCCCC1)C)=O C([NH+](C1CC(NC(=O)C2(C)CCCCCC2)C1)CC(=O)[O-])C1CC1 [O-]C(=O)C[NH+](CC1CC1)C1CC(C1)NC(C1(C)CCCCCC1)=O
<SELFIES>
[C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][S][NH1+1][... |
<SMILES>
CC1(C)C2=Cc3c(c4ccccc4n3-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c3ccc3sc5ccccc5c43)CC2(C)c2ccccc21
<RANDOM_SMILES>
c12C3(Cc4c5ccccc5n(-c5ccc6-c7c(cccc7)C7(c6c5)c5ccccc5-c5c7ccc6sc7c(c56)cccc7)c4C=C3C(c2cccc1)(C)C)C c1(cc2c(-c3c(cccc3)C32c2c(-c4ccccc43)c3c(sc4ccccc34)cc2)cc1)-n1c2C=C3C(C)(C)c4ccccc4C3(Cc2c2c1ccc... |
<SMILES>
Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)c(Cl)c3)nnc2-c2cc(Br)ccc2O)c(C)c1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [16*]c1ccc(C)cc1C [9*]n1c([14*])nnc1[14*] [5*]N[5*] [16*]c1cc(Br)ccc1O [16*]c1ccc(Cl)c(Cl)c1 [1*]C(=O)C[4*]
|
<CANONICAL>
CC(C)(C)c1nc2cc(C(=O)[O-])c(Cl)cn2c1CC1CCC(F)(F)CC1
<RANDOMIZED>
C(c1c(Cl)cn2c(c1)nc(C(C)(C)C)c2CC1CCC(CC1)(F)F)(=O)[O-]
|
<CANONICAL>
CSCCCCn1c(=S)[nH]c2cccnc21
<RANDOMIZED>
S=c1n(CCCCSC)c2ncccc2[nH]1
|
<SMILES>
CCOc1ccc(C(=O)NC(=S)Nc2cccc(-c3nc4ncccc4o3)c2)cc1Cl
<RANDOM_SMILES>
c1(-c2cccc(c2)NC(NC(c2cc(Cl)c(OCC)cc2)=O)=S)oc2c(nccc2)n1 CCOc1c(Cl)cc(cc1)C(NC(=S)Nc1cccc(c1)-c1nc2c(o1)cccn2)=O o1c(nc2ncccc21)-c1cccc(NC(NC(=O)c2cc(Cl)c(cc2)OCC)=S)c1
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring2][C][C][=Branch1][C][=... |
<SMILES>
N#CC1(C=O)CCN1C1C[NH2+]C2CCCCC21
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC2C(C1)[NH2+]CC2N1CCC1
|
<SMILES>
CNC(C)(C#N)CN1CCN(c2cccc(OC)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [4*]CC([4*])(C)C#N [5*]N1CCN([5*])CC1 [16*]c1cccc([16*])c1 [3*]OC
|
<SMILES>
CCSc1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1
|
<SMILES>
CC(C)[NH+]1C2CCC1CN(CC1(O)CCC1)CC2
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCC2CCC(C1)[NH+]2[5*] [4*]C[8*] [4*]C(C)C [15*]C1(O)CCC1
|
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