text stringlengths 37 3.91k |
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<SMILES>
CN1CC[NH+](CC2CCN(C(=O)NCCc3cccnc3)CC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCc1cccnc1)N1CCC(C[NH+]2CCNCC2)CC1
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<CANONICAL>
C[NH+]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC1
<RANDOMIZED>
N1(CC[NH+](C)CC1)c1ccn(n1)-c1cc(-c2c(cccc2C#N)F)nc2c1C(=O)NC2
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<SMILES>
CCn1cc(CC[NH+](C)C)c2c(OCc3ccccc3)c(F)ccc21
<RANDOM_SMILES>
C[NH+](CCc1c2c(OCc3ccccc3)c(F)ccc2n(CC)c1)C C(C[NH+](C)C)c1c2c(OCc3ccccc3)c(ccc2n(CC)c1)F C(C)n1cc(c2c(OCc3ccccc3)c(ccc21)F)CC[NH+](C)C
<SELFIES>
[C][C][N][C][=C][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=C][Branch1][O][O][C][C][=C][C][=... |
<SMILES>
Cn1cc(-c2ccc(S(=O)(=O)C3CC(OC(=O)NC4(C#N)CC4)N(C(=O)C4(c5ncc(Cl)cc5F)CC[NH2+]4)C3)c(Cl)c2)cn1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [14*]c1ncc(Cl)cc1F [13*]C1([13*])CC[NH2+]1 [5*]N[5*] [16*]c1cnn(C)c1 [1*]C([1*])=O [4*]C1(C#N)CC1 [1*]C([6*])=O [5*]N1CC(S(=O)(=O)c2ccc([16*])cc2Cl)CC1[13*]
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<CANONICAL>
COC(=O)CCc1c(CCOS(=O)(=O)c2ccc(C)cc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
<RANDOMIZED>
C1C(NS(=O)(=O)c2ccc(Cl)cc2)CCc2c(CCC(OC)=O)c(CCOS(=O)(=O)c3ccc(C)cc3)ccc12
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<SMILES>
CCNc1nc(N2CCCC2C)nc(-n2ccnc2)n1
<RANDOM_SMILES>
c1(NCC)nc(N2C(CCC2)C)nc(n1)-n1ccnc1 c1n(cnc1)-c1nc(nc(n1)NCC)N1CCCC1C N1(C(CCC1)C)c1nc(nc(-n2ccnc2)n1)NCC
<SELFIES>
[C][C][N][C][=N][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][=N][Ring1][P]... |
<SMILES>
Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)NCC1CCCO1
<RANDOM_SMILES>
c1cc(F)ccc1-n1nc(C)c(c1C)C(=O)NCC1OCCC1 Cc1n(-c2ccc(F)cc2)nc(C)c1C(=O)NCC1OCCC1 n1c(C)c(C(NCC2CCCO2)=O)c(C)n1-c1ccc(cc1)F
<SELFIES>
[C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring1][=N][C][=Bran... |
<SMILES>
CCOC(=O)C1(OCC)CO1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [4*]C1([13*])CO1 [13*]C1([13*])CO1 [1*]C([6*])=O
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<CANONICAL>
CCOC(=O)C(=O)Nc1cc(C)c(Oc2ccc(O)c(C(=O)N(C)C(C)C)c2)c(C)c1
<RANDOMIZED>
C(OC(C(=O)Nc1cc(C)c(Oc2cc(C(=O)N(C(C)C)C)c(cc2)O)c(c1)C)=O)C
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<SMILES>
Cc1nc2sc(C(c3ccco3)[NH+]3CCN(C(c4ccccc4)c4ccccc4)CC3)c(O)n2n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C(c2ccccc2)N2CC[NH+](C(c3ccco3)c3cn4ncnc4s3)CC2)cc1
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<SMILES>
CCN(CC)C(=O)C1CCCN(c2ccc([N+](=O)[O-])cc2C=Nn2c(C)nnc2C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Nn1cnnc1)c1ccccc1N1CCCCC1
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<SMILES>
O=C(CCl)c1ccc(Cl)cc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
CC(=O)N1C=Cc2ccccc2C1CC(=O)Nc1cccc(C(=O)OCc2ccccc2)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(C)=O [3*]O[3*] [16*]c1cccc([16*])c1 [5*]N[5*] [4*]C[8*] [16*]c1ccccc1 [1*]C(=O)CC1c2ccccc2C=CN1[5*] [1*]C([6*])=O
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<SMILES>
CC(=O)c1cc(Cl)c(C)c(Br)c1-c1cc(F)cc(F)c1
<RANDOM_SMILES>
c1(c(C(=O)C)cc(Cl)c(C)c1Br)-c1cc(cc(c1)F)F Brc1c(C)c(cc(C(=O)C)c1-c1cc(F)cc(F)c1)Cl Brc1c(c(C(=O)C)cc(c1C)Cl)-c1cc(F)cc(c1)F
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][C][C][Branch1][C][Br][=C][Ring1][=Branch2][C][=C][... |
<CANONICAL>
O=C([O-])CC1(NC(=O)c2cc(C3CC3)on2)CC1
<RANDOMIZED>
C1(NC(=O)c2cc(C3CC3)on2)(CC(=O)[O-])CC1
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<SMILES>
CC(CC1CCCC1)C(=O)Nc1cccc(CC(=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCC1CCCC1)Nc1ccccc1
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<SMILES>
O=C(c1ccccc1F)N1C(COCc2ccccc2)C=CCS1(=O)=O
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [5*]N1C([13*])C=CCS1(=O)=O [4*]C[8*] [16*]c1ccccc1 [1*]C([6*])=O [16*]c1ccccc1F
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<SMILES>
CCONS(=O)(=O)c1cccc(C(F)(F)F)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [8*]C(F)(F)F [3*]ONS(=O)(=O)c1cccc([16*])c1
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<SMILES>
CCNC(=[NH+]CCCC(=O)N1Cc2ccccc2C1)N(C)CCOc1ccc(OC)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CC [1*]C(=O)CCC[NH+]=C(N[5*])N([5*])C [5*]N1Cc2ccccc2C1 [4*]CC[4*] [3*]OC
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<SMILES>
FC(F)c1ccc2cc(I)ccc2c1
<RANDOM_SMILES>
c1(ccc2cc(ccc2c1)C(F)F)I c1(cc2c(cc1)cc(I)cc2)C(F)F FC(c1ccc2c(ccc(c2)I)c1)F
<SELFIES>
[F][C][Branch1][C][F][C][=C][C][=C][C][=C][Branch1][C][I][C][=C][C][Ring1][#Branch1][=C][Ring1][O]
<BRICS>
[8*]C(F)F [16*]c1ccc2cc(I)ccc2c1
<SCAFFOLD>
c1ccc2ccccc2c1
<TAGS>
aromat... |
<SMILES>
CC1CCCc2c1c(C(F)(F)F)nn2CC(=O)NC(Cc1cc(F)cc(F)c1)c1ncccc1NC(=O)c1ccccc1F
<RANDOM_SMILES>
c1(nn(c2CCCC(c12)C)CC(NC(Cc1cc(cc(c1)F)F)c1c(cccn1)NC(c1c(cccc1)F)=O)=O)C(F)(F)F C1c2n(nc(C(F)(F)F)c2C(CC1)C)CC(=O)NC(Cc1cc(cc(F)c1)F)c1ncccc1NC(c1ccccc1F)=O c1(cc(F)cc(F)c1)CC(NC(=O)Cn1nc(c2c1CCCC2C)C(F)(F)F)c1c(cccn1)N... |
<SMILES>
Cc1ccc(C(=O)Nc2cc(NC(=O)CCNC(=O)C3CC[NH+](CC(=O)Nc4ccc(C(=O)NC(C)C)cc4C)CC3)ccc2Cl)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCNC(=O)C1CC[NH+](CC(=O)Nc2ccccc2)CC1)Nc1cccc(NC(=O)c2ccccc2)c1
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<SMILES>
Cc1csc2cc([O-])c(C(F)(F)F)cc12
<RANDOM_SMILES>
c1sc2cc([O-])c(C(F)(F)F)cc2c1C c1c2c(C)csc2cc(c1C(F)(F)F)[O-] s1c2c(cc(C(F)(F)F)c([O-])c2)c(C)c1
<SELFIES>
[C][C][=C][S][C][=C][C][Branch1][C][O-1][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][Ring1][O]
<BRICS>
[8*]C(F)(F)F [16*... |
<SMILES>
N#Cc1c(-n2c3ccccc3c3c2ccc2c4ccccc4n(-c4ccccc4)c23)cncc1-n1c2ccccc2c2c1ccc1c3ccccc3n(-c3ccccc3)c12
<RANDOM_SMILES>
c1ccc2c3c(ccc4c5c(n(c34)-c3ccccc3)cccc5)n(c2c1)-c1cncc(c1C#N)-n1c2c(c3n(-c4ccccc4)c4c(cccc4)c3cc2)c2c1cccc2 n1(-c2ccccc2)c2c(ccc3c2c2ccccc2n3-c2c(C#N)c(-n3c4c(c5c3cccc5)c3c(cc4)c4ccccc4n3-c3ccccc... |
<SMILES>
COc1c(NCC2CCC[NH+](C)C2)[nH]cnc1=O
<RANDOM_SMILES>
c1(OC)c(=O)nc[nH]c1NCC1CCC[NH+](C)C1 n1c[nH]c(NCC2C[NH+](CCC2)C)c(c1=O)OC C(C1C[NH+](CCC1)C)Nc1c(c(=O)nc[nH]1)OC
<SELFIES>
[C][O][C][=C][Branch1][=C][N][C][C][C][C][C][NH1+1][Branch1][C][C][C][Ring1][#Branch1][NH1][C][=N][C][Ring1][#C][=O]
<BRICS>
[15*]C1C... |
<SMILES>
c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)c4ccccc34)c3ccccc23)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(-c5ccccc5)c5oc6ccccc6c5c4)c4ccccc34)c3ccccc23)cc1
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<SMILES>
O=S(=O)(c1ccc(NC2C=CCCC2)cc1)N1CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccc(NC2C=CCCC2)cc1)N1CCOCC1
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<SMILES>
O=S1(=O)CCCC(n2c(CCCl)nc3cc(Br)ccc32)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S1(=O)CCCC(n2cnc3ccccc32)C1
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<SMILES>
O=C(c1ccccc1)N1CCc2c([nH]n(-c3ccccc3)c2=O)-c2cccnc21
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [16*]c1ccccc1 [5*]N1CCc2c([nH]n([9*])c2=O)-c2cccnc21
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<SMILES>
CC(CCl)CCCNC(=O)c1cccc(F)c1Br
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(F)c1Br [5*]N[5*] [1*]C([6*])=O [4*]CCCC(C)CCl
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<SMILES>
CCCC(CNC(=O)NCC1(CCOC)CC1)C(=O)[O-]
<RANDOM_SMILES>
C(C(=O)[O-])(CNC(=O)NCC1(CC1)CCOC)CCC C(CC)C(C([O-])=O)CNC(=O)NCC1(CC1)CCOC C(CC(C([O-])=O)CNC(=O)NCC1(CCOC)CC1)C
<SELFIES>
[C][C][C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][C][Branch1][Branch1][C][C][O][C][C][C][Ring1][#Branch1][C][=Bran... |
<SMILES>
CC[NH2+]Cc1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Br)o1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccccc1)c1ccco1
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<CANONICAL>
Cc1cccc(S(c2cccc(C)c2C)=P(O)(O)S)c1C
<RANDOMIZED>
Cc1c(cccc1S(=P(O)(O)S)c1cccc(C)c1C)C
|
<SMILES>
CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CC(O)COc1cccc(C)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])nc2c1c(=O)n(C)c(=O)n2C [4*]CC(O)C[8*] [4*]CC [3*]O[3*] [5*][NH+]([5*])[5*] [5*]N[5*] [16*]c1cccc(C)c1 [4*]CC[4*]
|
<CANONICAL>
COc1ncc(Cl)c(N2CCCC(C[NH2+]CC(=O)[O-])C2)n1
<RANDOMIZED>
c1nc(nc(N2CC(C[NH2+]CC(=O)[O-])CCC2)c1Cl)OC
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<SMILES>
O=[S+]([O-])(Nc1cccnc1)c1ccc2c(c1)OCC[NH+](Cc1ccncc1F)C2
<RANDOM_SMILES>
[NH+]1(Cc2ccc(cc2OCC1)[S+]([O-])(=O)Nc1cnccc1)Cc1ccncc1F c1(cccnc1)N[S+]([O-])(c1cc2c(C[NH+](CCO2)Cc2ccncc2F)cc1)=O c1ccncc1N[S+](c1ccc2c(OCC[NH+](Cc3c(cncc3)F)C2)c1)([O-])=O
<SELFIES>
[O][=S+1][Branch1][C][O-1][Branch1][#Branch2][N][C... |
<CANONICAL>
CCCc1c(Cl)ncnc1Nc1c(C#N)cccc1OC
<RANDOMIZED>
Clc1c(CCC)c(ncn1)Nc1c(C#N)cccc1OC
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<SMILES>
Cc1ccc(COc2cccc(C=C3SC(=[NH+]c4cccc(C)n4)N(C4CCCCC4)C3=O)c2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C(=Cc2cccc(OCc3ccccc3)c2)SC(=[NH+]c2ccccn2)N1C1CCCCC1
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<SMILES>
CC12CCC(O)(C#CCl)CC1CCC1C2CCC2(C)C(C(=O)CO)CCC12
<RANDOM_SMILES>
C1C(O)(C#CCl)CCC2(C3C(CCC12)C1CCC(C(CO)=O)C1(C)CC3)C C(C1(CCC2(C)C(CCC3C2CCC2(C)C(CCC32)C(=O)CO)C1)O)#CCl C1CC2C(C3C1C1C(CC3)(C(C(=O)CO)CC1)C)(CCC(O)(C#CCl)C2)C
<SELFIES>
[C][C][C][C][C][Branch1][C][O][Branch1][Ring2][C][#C][Cl][C][C][Ring1][#... |
<SMILES>
CCOC(=O)c1ccccc1NC(=O)C1(CC)CC[NH2+]C1
<RANDOM_SMILES>
c1c(c(ccc1)C(=O)OCC)NC(C1(C[NH2+]CC1)CC)=O c1cccc(c1C(OCC)=O)NC(=O)C1(C[NH2+]CC1)CC c1ccc(c(c1)NC(=O)C1(C[NH2+]CC1)CC)C(OCC)=O
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][... |
<SMILES>
Cc1ccc(C(=O)N2CCCC(C(=O)NC(CC(C)C)C(=O)Nc3ccn[nH]3)C2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)C1CCCN(C(=O)c2ccccc2)C1)Nc1ccn[nH]1
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<SMILES>
COc1ccc2nc(-c3cccc(O)c3O)sc2c1
<RANDOM_SMILES>
c1c(c(O)c(O)cc1)-c1sc2c(ccc(c2)OC)n1 c1(c(cccc1O)-c1nc2ccc(cc2s1)OC)O Oc1c(-c2sc3cc(ccc3n2)OC)cccc1O
<SELFIES>
[C][O][C][=C][C][=C][N][=C][Branch1][=N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O][S][C][Ring1][=N][=C][Ring1][P]
<BRICS>
[16*]c1cccc(O... |
<CANONICAL>
Cc1ccc(OC(=O)C2CC(=O)N(c3cccc(Cl)c3)C2)cc1C
<RANDOMIZED>
c1(cccc(c1)Cl)N1C(=O)CC(C1)C(=O)Oc1cc(c(cc1)C)C
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<CANONICAL>
CC=CCCNC(=O)c1ccc2c(c1)OCCO2
<RANDOMIZED>
O=C(c1cc2c(cc1)OCCO2)NCCC=CC
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<SMILES>
O=C(Nc1ccc(F)c(Br)c1)c1cc(Cl)cc(Br)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)c(Br)c1 [5*]N[5*] [1*]C([6*])=O [16*]c1cc(Cl)cc(Br)c1
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<SMILES>
[NH3+]Cc1nnc(SCc2cnccn2)o1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nnc([14*])o1 [11*]S[11*] [4*]C[8*] [14*]c1cnccn1 [8*]C[NH3+]
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<SMILES>
CC(C)(Nc1ccc2c(n1)CCCC2)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1ccc2c(n1)CCCC2 [4*]C(C)(C)C(=O)[O-]
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<SMILES>
Cc1cc(C)c2c(c1)CC(O)(C[NH3+])CO2
<RANDOM_SMILES>
c12OCC(C[NH3+])(O)Cc2cc(cc1C)C c12OCC(C[NH3+])(O)Cc2cc(cc1C)C c1c(C)cc2CC(O)(C[NH3+])COc2c1C
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][Branch1][C][O][Branch1][Ring1][C][NH3+1][C][O][Ring1][#Branch2]
<BRICS>
[15... |
<SMILES>
CC(C)[NH2+]Cc1cccc(Br)c1OCc1ncccn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCc2ncccn2)cc1
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<CANONICAL>
CNC(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccccc3C(=O)Nc3ccc(F)cc3F)CC2)c1
<RANDOMIZED>
c1cc(cc(NC(C(C)[NH+]2CCC(C(=O)NC(C)C(Nc3ccccc3C(Nc3c(cc(F)cc3)F)=O)=O)CC2)=O)c1Cl)C(NC)=O
|
<CANONICAL>
CCN(CC1CCOC1)C(=O)c1[nH]ncc1N
<RANDOMIZED>
O1CCC(CN(C(=O)c2[nH]ncc2N)CC)C1
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<SMILES>
CC1(c2ccc(CC(=O)[O-])cc2)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncccc34)nc(N)c21
<RANDOM_SMILES>
c1(nn(Cc2c(F)cccc2)c2ncccc12)-c1nc2NC(C(C)(c2c(n1)N)c1ccc(cc1)CC(=O)[O-])=O n1c(-c2nc(N)c3c(NC(C3(C)c3ccc(CC(=O)[O-])cc3)=O)n2)c2c(n1Cc1ccccc1F)nccc2 c12C(C)(c3ccc(CC([O-])=O)cc3)C(Nc2nc(nc1N)-c1nn(c2ncccc21)Cc1ccccc1F)=O... |
<SMILES>
O=c1nc(-c2cc(NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)cc(C(F)(F)F)c2)[nH][nH]1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1nc(-c2cccc(NS(=O)(=O)c3ccc4[nH]c(=O)oc4c3)c2)[nH][nH]1
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<SMILES>
OC(c1ccccc1Br)c1sccc1Br
<RANDOM_SMILES>
c1c(c(Br)ccc1)C(c1sccc1Br)O c1ccc(c(C(c2c(ccs2)Br)O)c1)Br Brc1ccsc1C(c1ccccc1Br)O
<SELFIES>
[O][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][S][C][=C][C][=Ring1][Branch1][Br]
<BRICS>
[14*]c1sccc1Br [16*]c1ccccc1Br [8*]C([8*])O
<SCAFFOLD>
c1ccc(... |
<SMILES>
CCC1(C)c2cc3c(cc2-c2c(C)cc4cc(C)ccc4[n+]2C1(CC)CC[n+]1ccccc1-c1ccccc1C)C1CCC3CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cccc[n+]2CCC2Cc3cc4c(cc3-c3ccc5ccccc5[n+]32)C2CCC4CC2)cc1
|
<SMILES>
CCC[NH2+]CC1(c2ccccc2OC)CC2(CCCC2)C1
<RANDOM_SMILES>
COc1ccccc1C1(C[NH2+]CCC)CC2(CCCC2)C1 C1CCCC21CC(C[NH2+]CCC)(C2)c1c(OC)cccc1 O(C)c1c(C2(C[NH2+]CCC)CC3(CCCC3)C2)cccc1
<SELFIES>
[C][C][C][NH2+1][C][C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branc... |
<CANONICAL>
CC1(C)C(Cl)CC1OCc1ccc(Cl)cc1
<RANDOMIZED>
Clc1ccc(COC2CC(Cl)C2(C)C)cc1
|
<CANONICAL>
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(=O)C(CCC(=O)[O-])NC(=O)C(C)[NH3+]
<RANDOMIZED>
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1OC(C(NC(C([NH3+])C)=O)CCC(=O)[O-])=O
|
<SMILES>
CCN(CC(C(N)=S)C(F)(F)F)CC(C)(C)O
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
CCON=Cc1cc(Cl)ccc1OC(=O)NC
<RANDOMIZED>
N(=Cc1c(ccc(Cl)c1)OC(=O)NC)OCC
|
<SMILES>
CCc1cc(C(O)C(=O)OC)c(F)cc1F
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([8*])O [8*]CC [3*]OC [16*]c1cc([16*])c(F)cc1F
|
<SMILES>
CC(C)(C)OC(=O)N1CC(C(C)(C)Oc2cc(F)cc3c2cnn3C2CCCCO2)C1
<BRICS>
[MASK]
<ANSWER>
[9*]n1ncc2c([16*])cc(F)cc21 [3*]O[3*] [5*]N1CC([15*])C1 [13*]C1CCCCO1 [1*]C([1*])=O [4*]C(C)(C)C [4*]C([8*])(C)C
|
<SMILES>
CC(C)(NC(=O)Nc1ccccc1N1CCOCC1)c1ccc(Cl)cc1
<RANDOM_SMILES>
c1(C(C)(NC(=O)Nc2ccccc2N2CCOCC2)C)ccc(Cl)cc1 c1c(ccc(c1)Cl)C(C)(C)NC(Nc1c(N2CCOCC2)cccc1)=O C1COCCN1c1c(cccc1)NC(=O)NC(C)(C)c1ccc(Cl)cc1
<SELFIES>
[C][C][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][... |
<SMILES>
CC(C)N(B(Cl)OCCC#Cc1ccccc1)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
Cc1ccc(F)c(NC(=O)NCCCC(C)(C)CO)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COC(=O)C(OCc1ccccc1)C(OCc1ccccc1)C(O)C(O)COCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C([4*])C(O)C(O)C[4*] [3*]O[3*] [4*]C[8*] [16*]c1ccccc1 [3*]OC
|
<SMILES>
CC(C)(C)c1nc2ccccc2c2nnc(SCC(=O)Nc3ccccc3F)n12
<RANDOM_SMILES>
n1c(n2c(c3c(cccc3)nc2C(C)(C)C)n1)SCC(Nc1c(F)cccc1)=O c1(nc2c(cccc2)c2nnc(n12)SCC(=O)Nc1c(cccc1)F)C(C)(C)C c1(NC(CSc2nnc3n2c(C(C)(C)C)nc2ccccc32)=O)c(cccc1)F
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branc... |
<SMILES>
O=C1SC(c2ccccc2)=C(C(=O)c2ccccc2)C1=O
<RANDOM_SMILES>
c1ccccc1C1=C(C(c2ccccc2)=O)C(C(S1)=O)=O c1c(C2=C(C(C(S2)=O)=O)C(=O)c2ccccc2)cccc1 c1c(cccc1)C1=C(C(=O)C(=O)S1)C(c1ccccc1)=O
<SELFIES>
[O][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C... |
<CANONICAL>
COc1cc(C=CC(=O)Nc2cc(S(C)(=O)=O)ccc2C)cc(Cl)c1OC(C)C
<RANDOMIZED>
CS(=O)(=O)c1cc(c(C)cc1)NC(=O)C=Cc1cc(c(OC(C)C)c(OC)c1)Cl
|
<CANONICAL>
COc1cc(Cl)c(-n2c(=O)n(CCO)c3cccnc32)cc1OCc1c(OC)ccc(F)c1F
<RANDOMIZED>
c1(OC)cc(c(cc1OCc1c(c(F)ccc1OC)F)-n1c2c(n(c1=O)CCO)cccn2)Cl
|
<CANONICAL>
CC(C(=O)NC(C(=O)N1CCCC1C(=O)NC1c2ccccc2CC1OCCCOCCCCCO)C(C)(C)C)N(C)C(=O)OC(C)(C)C
<RANDOMIZED>
C(C)(C)(OC(N(C(C(NC(C(N1CCCC1C(NC1c2c(CC1OCCCOCCCCCO)cccc2)=O)=O)C(C)(C)C)=O)C)C)=O)C
|
<CANONICAL>
Cc1ccccc1NS(=O)(=O)c1cccc2c(N(C)C)cccc12
<RANDOMIZED>
c1(cccc2c1cccc2N(C)C)S(=O)(=O)Nc1c(cccc1)C
|
<SMILES>
CC(=O)OC1=C(c2ccccc2)C(c2ccccc2)CC1OS(=O)(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
C1=C(c2ccccc2)C(c2ccccc2)CC1
|
<SMILES>
Cc1cccc(C=CC(=O)OCC(=O)NC(C)(C#N)C2CC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)C=Cc1ccccc1)NCC1CC1
|
<SMILES>
CN(C)C(=O)NN=Cc1cscn1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)NN=Cc1cscn1 [5*]N(C)C
|
<CANONICAL>
CC(O)(CNC(=O)c1cccc(NC(=O)CCCc2cccs2)c1)C(=O)[O-]
<RANDOMIZED>
N(C(c1cc(NC(CCCc2cccs2)=O)ccc1)=O)CC(O)(C)C([O-])=O
|
<SMILES>
CN(CC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1)C(=O)OC(C)(C)C
<RANDOM_SMILES>
c1c(NC(=O)CN(C(OC(C)(C)C)=O)C)ccc(n1)Oc1ccc(F)cc1 CN(CC(=O)Nc1cnc(cc1)Oc1ccc(F)cc1)C(=O)OC(C)(C)C c1cc(F)ccc1Oc1ncc(NC(CN(C(=O)OC(C)(C)C)C)=O)cc1
<SELFIES>
[C][N][Branch2][Ring1][=N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C... |
<SMILES>
Nc1ccc2nnc(-c3csnn3)n2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn2c(-c3csnn3)nnc2c1
|
<CANONICAL>
[NH3+]CC(Cc1ccc(F)cc1Cl)c1ccccc1Br
<RANDOMIZED>
c1ccc(c(Br)c1)C(Cc1ccc(cc1Cl)F)C[NH3+]
|
<SMILES>
ClCc1noc(C2CCC3CCCCC3C2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1noc(C2CCC3CCCCC3C2)n1
|
<SMILES>
COc1nccnc1C=CB(O)O
<BRICS>
[MASK]
<ANSWER>
[14*]c1nccnc1C=CB(O)O [3*]OC
|
<SMILES>
CCC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C1CCC(C)C(Sc2ccccc2)O1
<RANDOM_SMILES>
C1(C(OC(C(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC)CC1)Sc1ccccc1)C c1cc(SC2OC(CCC2C)C(CO[Si](c2ccccc2)(C(C)(C)C)c2ccccc2)CC)ccc1 C1(CCC(C(CC)CO[Si](c2ccccc2)(C(C)(C)C)c2ccccc2)OC1Sc1ccccc1)C
<SELFIES>
[C][C][C][Branch2][Ring1][S][C][... |
<SMILES>
Cn1nccc1CC[NH2+]CC1CCC=CO1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=COC(C[NH2+]CCc2ccn[nH]2)CC1
|
<SMILES>
Cc1ccc(C(C)Nc2cccc(C)c2C#N)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc(C)s1 [5*]N[5*] [4*]C([8*])C [16*]c1cccc(C)c1C#N
|
<SMILES>
C[NH2+]C(c1cccc(C(F)(F)F)c1)C1SCCSC1C
<BRICS>
[MASK]
<ANSWER>
[13*]C1SCCSC1C [5*][NH2+]C [16*]c1cccc([16*])c1 [4*]C([8*])[8*] [8*]C(F)(F)F
|
<CANONICAL>
CC([NH2+]CC1(C)CC1)c1ccc(Cl)s1
<RANDOMIZED>
CC1(C[NH2+]C(c2sc(Cl)cc2)C)CC1
|
<SMILES>
CCONC(=O)CCCCCNC(=O)c1cccc(CCl)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [8*]CCl [3*]ONC(=O)CCCCC[4*] [16*]c1cccc([16*])c1 [5*]N[5*] [1*]C([6*])=O
|
<CANONICAL>
COC(=O)c1ccc(N2CC3(CC[NH2+]CC3)NC2=O)cc1OC
<RANDOMIZED>
O(C)c1c(C(OC)=O)ccc(c1)N1C(NC2(C1)CC[NH2+]CC2)=O
|
<SMILES>
CCN=c1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)NCC[NH2+]C(O)CCNC(=O)C(C)(C)CC)c3ccc(N)c(S(=O)(=O)[O-])c3oc-2c1S(=O)(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
N=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1
|
<CANONICAL>
Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)Nc3ccc(S(C)(=O)=O)cc3)CC2)c(C)c1
<RANDOMIZED>
c1(c(ccc(C)c1)S(=O)(=O)N1CC[NH+](CC(=O)Nc2ccc(cc2)S(=O)(=O)C)CC1)C
|
<SMILES>
CC(=O)c1ccc(OC(C)C(=O)NC(CC(=O)OC(C)C)c2ccccc2Cl)cc1
<RANDOM_SMILES>
O=C(NC(CC(=O)OC(C)C)c1c(Cl)cccc1)C(Oc1ccc(cc1)C(C)=O)C c1c(C(CC(=O)OC(C)C)NC(=O)C(C)Oc2ccc(C(=O)C)cc2)c(ccc1)Cl c1c(C(=O)C)ccc(OC(C(=O)NC(CC(OC(C)C)=O)c2c(Cl)cccc2)C)c1
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][C][O][... |
<SMILES>
O=C(Nc1ccc(CC(=O)N2CCOCC2)cc1)C1CC[NH2+]CC1
<RANDOM_SMILES>
O=C(C1CC[NH2+]CC1)Nc1ccc(CC(N2CCOCC2)=O)cc1 c1c(ccc(c1)NC(C1CC[NH2+]CC1)=O)CC(N1CCOCC1)=O c1c(NC(=O)C2CC[NH2+]CC2)ccc(CC(=O)N2CCOCC2)c1
<SELFIES>
[O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][... |
<SMILES>
CCO[Si](CCCCCN(c1ccccc1)[Si](C(C)C)(C(C)C)C(C)C)OCC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCCCc1nnc(SCc2ccc([N+](=O)[O-])cc2)n1N=Cc1ccc(OC(C)(C)C)cc1
<RANDOM_SMILES>
C(=Nn1c(SCc2ccc(cc2)[N+](=O)[O-])nnc1CCCC)c1ccc(OC(C)(C)C)cc1 S(Cc1ccc([N+](=O)[O-])cc1)c1n(c(nn1)CCCC)N=Cc1ccc(cc1)OC(C)(C)C n1nc(n(c1SCc1ccc([N+](=O)[O-])cc1)N=Cc1ccc(OC(C)(C)C)cc1)CCCC
<SELFIES>
[C][C][C][C][C][=N][N][=C][Branch2... |
<SMILES>
COc1cc(COS(C)(=O)=O)cc(OC)c1OC
<BRICS>
[MASK]
<ANSWER>
[3*]OS(C)(=O)=O [16*]c1cc([16*])c([16*])c([16*])c1 [4*]C[8*] [3*]OC
|
<SMILES>
Cc1noc(C)c1S(=O)(=O)N1CCN(S(=O)(=O)c2cccs2)C1C(=O)NC(CC(=O)[O-])C1CCCCC1
<RANDOM_SMILES>
S(=O)(=O)(N1CCN(S(=O)(c2cccs2)=O)C1C(NC(C1CCCCC1)CC(=O)[O-])=O)c1c(C)onc1C [O-]C(=O)CC(C1CCCCC1)NC(=O)C1N(CCN1S(c1c(onc1C)C)(=O)=O)S(=O)(c1sccc1)=O C(NC(CC([O-])=O)C1CCCCC1)(=O)C1N(CCN1S(c1c(onc1C)C)(=O)=O)S(=O)(c1cccs1)... |
<SMILES>
CC1COCCN1c1cc(CS(=O)(=O)C2CC2)nc(-c2ccc(NC(=O)Oc3ccccc3)cc2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc(-c2nc(CS(=O)(=O)C3CC3)cc(N3CCOCC3)n2)cc1)Oc1ccccc1
|
<SMILES>
CCOCC(=O)c1cc(C)ccc1OC
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [4*]CC [3*]O[3*] [16*]c1ccc(C)cc1[16*] [3*]OC
|
<CANONICAL>
CC(=O)CCC1(c2ccc3[nH]c(=O)[nH]c3c2)COC1
<RANDOMIZED>
[nH]1c(=O)[nH]c2cc(ccc21)C1(CCC(=O)C)COC1
|
<CANONICAL>
CC[NH+](CC)CCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1
<RANDOMIZED>
CC[NH+](CCCNC(=O)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1)CC
|
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