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<SMILES>
CC(C)(C)c1ccc(C(C)(C)N(C2=CCC(N(c3ccc4ccccc4c3)c3cccc4ccccc34)C=C2)c2ccc3ccccc3c2)cc1
<RANDOM_SMILES>
c1(c2ccccc2ccc1)N(C1C=CC(N(c2ccc3c(cccc3)c2)C(C)(c2ccc(C(C)(C)C)cc2)C)=CC1)c1ccc2c(cccc2)c1 N(C1C=CC(=CC1)N(c1ccc2ccccc2c1)C(C)(c1ccc(C(C)(C)C)cc1)C)(c1cccc2ccccc21)c1cc2c(cccc2)cc1 C(C)(c1ccc(cc1)C(C)(C)C)(... |
<SMILES>
CCN(CC)c1ccc(NCCC(=O)NCc2ccccc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCNc1ccccc1)NCc1ccccc1
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<SMILES>
CC(C)C(C)[NH+](C)CCN1CC[NH2+]CC1
<RANDOM_SMILES>
C(CN1CC[NH2+]CC1)[NH+](C)C(C)C(C)C C1N(CC[NH2+]C1)CC[NH+](C)C(C)C(C)C [NH+](CCN1CC[NH2+]CC1)(C)C(C)C(C)C
<SELFIES>
[C][C][Branch1][C][C][C][Branch1][C][C][NH1+1][Branch1][C][C][C][C][N][C][C][NH2+1][C][C][Ring1][=Branch1]
<BRICS>
[5*][NH+]([5*])C [4*]CC[4*] ... |
<SMILES>
COc1ccc(C2CC(Nc3ccc(I)cc3Cl)C2)cc1
<RANDOM_SMILES>
C1C(Nc2c(cc(cc2)I)Cl)CC1c1ccc(OC)cc1 c1(I)cc(Cl)c(NC2CC(C2)c2ccc(cc2)OC)cc1 c1(NC2CC(c3ccc(cc3)OC)C2)ccc(cc1Cl)I
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][Cl][C][Ri... |
<SMILES>
CCc1noc(C)c1-c1[nH]c2ccccc2c1CCC(=O)C(=O)N(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2[nH]c(-c3cnoc3)cc2c1
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<CANONICAL>
CCC(C)C(NC(=O)C(Cc1cnc[nH]1)NC(=O)C([NH3+])CS)C(=O)NC(C(=O)[O-])C(C)O
<RANDOMIZED>
SCC([NH3+])C(NC(Cc1[nH]cnc1)C(=O)NC(C(C)CC)C(=O)NC(C(C)O)C([O-])=O)=O
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<SMILES>
Cc1cc(C2(c3ccc(O)c(C)c3)CCCCCCCCCCC2)ccc1O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2(c3ccccc3)CCCCCCCCCCC2)cc1
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<SMILES>
CCCc1ccc2c(c1)C1OC1C(C)(C)O2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)OCC1OC21
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<SMILES>
CCc1ccc(C[NH+](Cc2ccncc2)CC2CCC(=O)N2)o1
<RANDOM_SMILES>
c1nccc(C[NH+](CC2CCC(N2)=O)Cc2oc(cc2)CC)c1 c1(oc(C[NH+](CC2CCC(=O)N2)Cc2ccncc2)cc1)CC O=C1NC(CC1)C[NH+](Cc1ccncc1)Cc1oc(CC)cc1
<SELFIES>
[C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][NH1+1][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch... |
<SMILES>
CCCCC(C)Nc1cnn(CC(F)(F)F)c(=O)c1Br
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cccn[nH]1
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<CANONICAL>
CCC(CC)(CNC(=O)C(CC(C)C)NC(=O)Nc1ccc(Br)cc1)P(=O)([O-])[O-]
<RANDOMIZED>
C(NC(=O)C(NC(Nc1ccc(cc1)Br)=O)CC(C)C)C(CC)(P([O-])(=O)[O-])CC
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<SMILES>
O=C(CNC(=O)c1ccco1)NNC(=O)c1ccc(CSc2ccc(Cl)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [11*]S[11*] [16*]c1ccc([16*])cc1 [5*]N[5*] [4*]C[8*] [4*]CC(=O)NNC([6*])=O [1*]C([6*])=O [16*]c1ccc(Cl)cc1
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<SMILES>
CCCCOc1c[nH]c(CNC(=O)CCC(=O)[O-])cc1=O
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [14*]c1cc(=O)c([16*])c[nH]1 [1*]C(=O)CCC(=O)[O-] [5*]N[5*] [4*]C[8*] [4*]CCCC
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<SMILES>
Cc1ccc(C(O)c2scnc2Br)c(Br)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2cncs2)cc1
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<CANONICAL>
CC[NH2+]C(C)c1ccc(Oc2cc(Br)ccc2F)cn1
<RANDOMIZED>
Brc1cc(Oc2ccc(C(C)[NH2+]CC)nc2)c(cc1)F
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<SMILES>
CN(Cc1cccnc1)c1ccc(C(N)=S)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NCc2cccnc2)cc1
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<CANONICAL>
Cn1cncc1C1CC1CBr
<RANDOMIZED>
C1(c2cncn2C)CC1CBr
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<SMILES>
CC(=O)C1CCN(S(=O)(=O)CCC(C)C)CC1
<RANDOM_SMILES>
O=S(=O)(N1CCC(CC1)C(=O)C)CCC(C)C S(CCC(C)C)(=O)(=O)N1CCC(C(C)=O)CC1 CC(C)CCS(N1CCC(C(=O)C)CC1)(=O)=O
<SELFIES>
[C][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][Ring1][=C]
<BRICS>
[6*]C(C)=... |
<SMILES>
CC(=O)NC(Cc1ccc(Oc2cc(CC(NC(C)=O)C(=O)[O-])ccc2O)c(F)c1)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ccccc2)cc1
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<SMILES>
Cc1ccc(NC(=O)c2cnc(NCc3ccncc3)cn2)cc1Br
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(Br)c1 [5*]N[5*] [4*]C[8*] [14*]c1cnc([14*])cn1 [16*]c1ccncc1 [1*]C([6*])=O
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<SMILES>
CC(=Cc1c(N)ccc2ccccc12)C(=O)Oc1ccc([N+](=O)[O-])cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1cccc2ccccc12)Oc1ccccc1
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<SMILES>
Cc1cc(C)cc(Cc2nc(C)cc(CO)n2)c1
<RANDOM_SMILES>
c1(cc(cc(C)c1)Cc1nc(C)cc(CO)n1)C Cc1nc(Cc2cc(C)cc(c2)C)nc(CO)c1 c1(cc(C)nc(n1)Cc1cc(C)cc(c1)C)CO
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][C][Branch1][P][C][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][C][O][=N][Ring1][=Branch2][=C][Ring1][P]
<BRICS>
[8*]C... |
<SMILES>
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NC(=O)N3CCC(CC(=O)[O-])CC3)no2)cc1C#N
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCc2c(-c3noc(-c4ccccc4)n3)cccc21)N1CCCCC1
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<SMILES>
Oc1ccc2cc1C=NC1CCCCC1N=Cc1cc(ccc1O)OCCOc1ccc(O)c(c1)C=NC1CCCCC1N=Cc1cc(ccc1O)OCCO2
<BRICS>
[MASK]
<ANSWER>
Oc1ccc2cc1C=NC1CCCCC1N=Cc1cc(ccc1O)OCCOc1ccc(O)c(c1)C=NC1CCCCC1N=Cc1cc(ccc1O)OCCO2
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<SMILES>
CC(=O)c1cnc(COc2ccccc2F)nc1C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCc2ncccn2)cc1
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<SMILES>
CC1CCOC1C(=O)N1CCC(N(C(=O)C2OCCC2C)C(C)C)CC1
<RANDOM_SMILES>
C(C)(N(C(=O)C1C(CCO1)C)C1CCN(C(C2C(CCO2)C)=O)CC1)C C(C)(C)N(C(=O)C1C(C)CCO1)C1CCN(C(=O)C2C(CCO2)C)CC1 O=C(C1OCCC1C)N1CCC(CC1)N(C(C)C)C(C1OCCC1C)=O
<SELFIES>
[C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch1... |
<CANONICAL>
CC(=O)c1ccc(-c2cccc(C#CC(=O)Oc3ccc(C(C)(C)C)cc3)c2)cc1
<RANDOMIZED>
O(C(=O)C#Cc1cc(ccc1)-c1ccc(cc1)C(=O)C)c1ccc(C(C)(C)C)cc1
|
<SMILES>
Cc1nc2n(c(=O)c1CC[NH3+])CCCC2C
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccnc2n1CCCC2
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<SMILES>
CC(C)CCCc1c(C(=O)[O-])ncn1C
<RANDOM_SMILES>
C(CCCc1c(C(=O)[O-])ncn1C)(C)C n1(c(CCCC(C)C)c(C(=O)[O-])nc1)C C(CCC(C)C)c1n(cnc1C(=O)[O-])C
<SELFIES>
[C][C][Branch1][C][C][C][C][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][=C][N][Ring1][Branch2][C]
<BRICS>
[6*]C(=O)[O-] [8*]CCCC(C)C [14*]c1ncn(C)c1... |
<SMILES>
Cn1nccc1CCC(=O)N1CC[NH+](C2CN3CCC2CC3)CC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccnn1C [1*]C(=O)CC[8*] [15*]C1CN2CCC1CC2 [5*]N1CC[NH+]([5*])CC1
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<CANONICAL>
CC(NC(=O)C1([NH3+])CCCCC1)c1ccc(F)c(Cl)c1
<RANDOMIZED>
c1(c(cc(C(C)NC(=O)C2(CCCCC2)[NH3+])cc1)Cl)F
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<SMILES>
CCc1nn(C)c(CC(=O)c2ccc(C)c(Br)c2)c1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccn[nH]1)c1ccccc1
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<SMILES>
CCOc1cc(C2CCc3cncn32)ccc1C#N
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [16*]c1cc(C2CCc3cncn32)ccc1C#N
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<SMILES>
N#Cc1sc(N2CCN(C3C[NH2+]C3)CC2)nc1Cl
<RANDOM_SMILES>
C1(N2CCN(CC2)c2sc(c(Cl)n2)C#N)C[NH2+]C1 c1(c(nc(s1)N1CCN(C2C[NH2+]C2)CC1)Cl)C#N C(#N)c1sc(N2CCN(C3C[NH2+]C3)CC2)nc1Cl
<SELFIES>
[N][#C][C][S][C][Branch1][P][N][C][C][N][Branch1][#Branch1][C][C][NH2+1][C][Ring1][Ring2][C][C][Ring1][#Branch2][=N][C][=Ring1][... |
<SMILES>
Bc1cnn2c(NCC3CCCN(S(=O)(=O)c4cc(F)cc(F)c4)C3)cc(-c3ccccc3N)nc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccccc1)N1CCCC(CNc2cc(-c3ccccc3)nc3ccnn23)C1
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<SMILES>
C[NH+](Cc1cccnc1)CC1CCN(C(=O)CCc2ccncc2)C1
<RANDOM_SMILES>
O=C(CCc1ccncc1)N1CC(C[NH+](Cc2cccnc2)C)CC1 c1nccc(c1)CCC(=O)N1CCC(C[NH+](C)Cc2cnccc2)C1 C([NH+](C)CC1CN(CC1)C(=O)CCc1ccncc1)c1cnccc1
<SELFIES>
[C][NH1+1][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][#C][C][=Bra... |
<SMILES>
CCC(C)(C([NH3+])Cc1sccc1Br)N(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccsc1
|
<SMILES>
C=CCSC(Nc1ccc(Cl)cc1)=[NH+]C(=S)Nc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1 [4*]CC=C [5*]NC(=S)[NH+]=C(N[5*])S[11*] [16*]c1ccccc1
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<SMILES>
CCc1noc(C)c1C(=O)N1CCC(C)Sc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[8*]CC [1*]C([6*])=O [5*]N1CCC(C)Sc2ccccc21 [14*]c1noc(C)c1[16*]
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<SMILES>
CCCC1(C(=O)[O-])CCC2(C)C(=CCC3C4(C)CC(O)C(O)C(C)(C)C4CCC32C)C1C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1=C2CCCCC2C2CCC3CCCCC3C2C1
|
<CANONICAL>
CNc1cccc(S(=O)(=O)N(C)CC2CCC2)c1[N+](=O)[O-]
<RANDOMIZED>
C1(CN(S(=O)(=O)c2cccc(NC)c2[N+](=O)[O-])C)CCC1
|
<SMILES>
O=C(NC1C2CCC(CC2)C12C[NH2+]2)c1cc2cccc(-c3ccccc3)c2s1
<BRICS>
[MASK]
<ANSWER>
[15*]C1C2CCC(CC2)C12C[NH2+]2 [14*]c1cc2cccc([16*])c2s1 [5*]N[5*] [16*]c1ccccc1 [1*]C([6*])=O
|
<SMILES>
O=P(C(=C=C(c1ccccc1)P(=O)(c1ccccc1)c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
<RANDOM_SMILES>
c1ccccc1P(=O)(c1ccccc1)C(c1ccccc1)=C=C(c1ccccc1)P(c1ccccc1)(c1ccccc1)=O c1cc(ccc1)P(=O)(c1ccccc1)C(=C=C(c1ccccc1)P(c1ccccc1)(=O)c1ccccc1)c1ccccc1 P(c1ccccc1)(C(=C=C(c1ccccc1)P(c1ccccc1)(=O)c1ccccc1)c1ccccc1)(=O)c1ccccc1
... |
<SMILES>
COC(=O)c1cc(NS(=O)(=O)CCCCl)ccc1Cl
<RANDOM_SMILES>
c1(Cl)c(cc(NS(=O)(=O)CCCCl)cc1)C(OC)=O O=C(c1c(Cl)ccc(c1)NS(=O)(=O)CCCCl)OC C(CCCl)S(Nc1ccc(Cl)c(C(OC)=O)c1)(=O)=O
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Cl][=C][C][=C][Ring1][=C][Cl]
<B... |
<CANONICAL>
CC(NC(=O)N1CCC(F)(F)CC1)c1ccc(S(C)(=O)=O)cc1
<RANDOMIZED>
C1CN(CCC1(F)F)C(NC(c1ccc(cc1)S(C)(=O)=O)C)=O
|
<SMILES>
C[NH2+]C(C)C(=O)NC(C[NH+]1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn2cc(N)ccc2[nH+]1)C(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [5*][NH2+]C [4*]CC[8*] [5*][NH+]1CCCC1[13*] [4*]CC([4*])C(C)(C)C [16*]c1ccc(F)cc1 [5*]N[5*] [4*]C[8*] [5*]N([5*])[5*] [14*]c1cn2cc(N)ccc2[nH+]1
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<CANONICAL>
Cc1ccc2c(=O)ncnc-2[nH]1
<RANDOMIZED>
c1(=O)ncnc2-c1ccc(C)[nH]2
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<SMILES>
C=C1C(=O)C(c2cnc(C)cc2C2C=C(O)C(=O)C2=O)=C1[O-]
<BRICS>
[MASK]
<ANSWER>
[15*]C1C=C(O)C(=O)C1=O [16*]c1cc(C)ncc1C1=C([O-])C(=C)C1=O
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<SMILES>
C[NH2+]CC(OC(C)CC(C)C)c1cccc(OC)c1
<BRICS>
[MASK]
<ANSWER>
[5*][NH2+]C [3*]O[3*] [4*]CC([4*])[8*] [16*]c1cccc([16*])c1 [4*]C(C)CC(C)C [3*]OC
|
<CANONICAL>
CC(=O)N1CC(Nc2cc(NC3CCC([NH3+])CC3)nn3c(C(=O)Nc4ccncc4F)c[nH+]c23)C1
<RANDOMIZED>
n1c(cc(NC2CN(C2)C(C)=O)c2n1c(c[nH+]2)C(=O)Nc1c(cncc1)F)NC1CCC([NH3+])CC1
|
<SMILES>
CC(OCC1CCCCO1)C(=O)NC1CCCN(c2ccnn2C)C1=O
<RANDOM_SMILES>
CC(C(=O)NC1CCCN(C1=O)c1ccnn1C)OCC1OCCCC1 O=C(C(C)OCC1OCCCC1)NC1CCCN(C1=O)c1ccnn1C N1(C(=O)C(NC(C(C)OCC2OCCCC2)=O)CCC1)c1n(C)ncc1
<SELFIES>
[C][C][Branch1][O][O][C][C][C][C][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][=Bran... |
<SMILES>
CSCC[NH+](C)CC(=O)Nc1cc(C)ccc1C
<RANDOM_SMILES>
O=C(C[NH+](C)CCSC)Nc1c(ccc(c1)C)C C(CSC)[NH+](C)CC(=O)Nc1c(ccc(C)c1)C CSCC[NH+](CC(=O)Nc1c(ccc(C)c1)C)C
<SELFIES>
[C][S][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C]
<BRICS>
[5*][NH+]([5*])C [16... |
<SMILES>
CC[NH2+]Cc1nc(C(C)C)ncc1N(C)C(CC)CC
<RANDOM_SMILES>
CC(C)c1ncc(c(n1)C[NH2+]CC)N(C)C(CC)CC C(C)C(CC)N(C)c1cnc(nc1C[NH2+]CC)C(C)C C(CC)(CC)N(C)c1cnc(C(C)C)nc1C[NH2+]CC
<SELFIES>
[C][C][NH2+1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][C][=C][Ring1][=Branch2][N][Branch1][C][C][C][Branch1][Ring1][... |
<SMILES>
OCC1(c2ccc(Cl)c3c2CC(Cc2ccc(OC4COC4)cc2)O3)OCC(O)C(O)C1O
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c(c(C3CCCCO3)c1)CC(Cc1ccc(OC3COC3)cc1)O2
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<SMILES>
CN(CCc1ccncc1)c1cnc(C(=O)N2CCOCC2)cn1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccncc1 [5*]N([5*])C [5*]N1CCOCC1 [14*]c1cnc([14*])cn1 [1*]C([6*])=O
|
<CANONICAL>
CCCNC(=O)c1ccc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3cccc(C(=O)Nc4cc(F)ccc4F)c3)CC2)c(C)c1
<RANDOMIZED>
c1c(C(=O)NCCC)ccc(NC(C([NH+]2CCC(CC2)C(NC(C)C(Nc2cccc(c2)C(=O)Nc2c(ccc(F)c2)F)=O)=O)C)=O)c1C
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<SMILES>
O=[N+]([O-])c1cc(F)cc(C[NH2+]CC(C2CC2)C2CC2)c1
<RANDOM_SMILES>
[NH2+](Cc1cc(cc([N+]([O-])=O)c1)F)CC(C1CC1)C1CC1 C1CC1C(C[NH2+]Cc1cc([N+]([O-])=O)cc(c1)F)C1CC1 c1c(cc(cc1F)[N+](=O)[O-])C[NH2+]CC(C1CC1)C1CC1
<SELFIES>
[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][F][=C][C][Branch1][P][C][NH2+1][C][C][Branc... |
<SMILES>
Fc1ccc(-c2cc3c(cc2-c2ccccc2)sc2c4cc(-c5ccccc5)c(-c5ccccc5)cc4sc32)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cc3sc4c5cc(-c6ccccc6)c(-c6ccccc6)cc5sc4c3cc2-c2ccccc2)cc1
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<SMILES>
CCCC[NH+]=C(N)NCC[NH+]1CCN(CC)CC1
<RANDOM_SMILES>
C1[NH+](CCNC(=[NH+]CCCC)N)CCN(CC)C1 [NH+]1(CCNC(=[NH+]CCCC)N)CCN(CC1)CC C1N(CC[NH+](CCNC(=[NH+]CCCC)N)C1)CC
<SELFIES>
[C][C][C][C][NH1+1][=C][Branch1][C][N][N][C][C][NH1+1][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2]
<BRICS>
[4*]CC [4*]CC[4*] [5*]N... |
<CANONICAL>
CC(C)(C)OC(=O)N1CCC(c2ccc(B3OC(C)(C)C(C)(C)O3)s2)CC1
<RANDOMIZED>
C1N(C(OC(C)(C)C)=O)CCC(C1)c1sc(B2OC(C)(C)C(C)(C)O2)cc1
|
<CANONICAL>
Cc1ccc(Cc2cc3c(c(F)c2Cl)OCN(C2CCCC2O)C3=O)cn1
<RANDOMIZED>
c1c(ccc(n1)C)Cc1cc2c(OCN(C3CCCC3O)C2=O)c(c1Cl)F
|
<CANONICAL>
CNC(=O)c1ccc(C=CC(=O)N(C)CC(O)C2CC2)cc1
<RANDOMIZED>
C(N(C(=O)C=Cc1ccc(C(=O)NC)cc1)C)C(O)C1CC1
|
<SMILES>
c1ccc2c(-c3ccc4c5ccccc5c5ccccc5c4c3)nc(-n3c4ccc5c6ccccc6sc5c4c4c5sc6ccccc6c5ccc43)nc2c1
<RANDOM_SMILES>
c12c(sc3c4c(ccc13)n(-c1nc3c(c(-c5cc6c7c(c8c(c6cc5)cccc8)cccc7)n1)cccc3)c1c4c3sc4ccccc4c3cc1)cccc2 c1cccc2c1c1cc(-c3nc(-n4c5ccc6c7ccccc7sc6c5c5c6c(ccc54)c4ccccc4s6)nc4ccccc43)ccc1c1ccccc21 c1cccc2sc3c4c5c(c... |
<CANONICAL>
O=C(NCC1(c2cccc(Br)c2)CCC1)c1ccc([N+](=O)[O-])cc1Cl
<RANDOMIZED>
c1cc(C(NCC2(CCC2)c2cc(Br)ccc2)=O)c(Cl)cc1[N+]([O-])=O
|
<SMILES>
Cc1cccc(-c2nn(-c3ccccc3)cc2C(=O)NC2CC[NH+](C)CC2)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1cccc(C)c1 [16*]c1ccccc1 [15*]C1CC[NH+](C)CC1 [1*]C([6*])=O [9*]n1cc([16*])c([14*])n1
|
<SMILES>
CC(=O)ON(C(=O)OC(C)(C)C)c1nc(N)ccc1C
<RANDOM_SMILES>
C(C)(C)(OC(=O)N(OC(C)=O)c1c(ccc(N)n1)C)C c1(N)ccc(c(n1)N(OC(=O)C)C(OC(C)(C)C)=O)C c1(nc(N(C(=O)OC(C)(C)C)OC(C)=O)c(cc1)C)N
<SELFIES>
[C][C][=Branch1][C][=O][O][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][C... |
<CANONICAL>
CCCCCCCCC(=O)CCCC1CCCO1
<RANDOMIZED>
C1OC(CCCC(=O)CCCCCCCC)CC1
|
<CANONICAL>
Cc1cccc2[nH+]cc(C(=O)C(Cl)(Cl)Cl)n12
<RANDOMIZED>
ClC(C(=O)c1n2c(cccc2C)[nH+]c1)(Cl)Cl
|
<SMILES>
Cc1cc(-n2nccc2C2CCN(C(=O)C3CC(C)([NH+](C)C)CC3c3ccc(F)cc3F)CC2)ccc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CCCC1c1ccccc1)N1CCC(c2ccnn2-c2ccccc2)CC1
|
<SMILES>
CCCc1nc(N)c(C)c(Sc2nncs2)n1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [14*]c1nc([14*])c(C)c(N)n1 [14*]c1nncs1 [8*]CCC
|
<SMILES>
CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(NC(=O)C3CC3)cccc2o1
<RANDOM_SMILES>
O=C(C1CC1)Nc1cccc2oc(nc21)Nc1c(Oc2ccccc2C(C)(C)C)nccc1 N(c1oc2cccc(NC(C3CC3)=O)c2n1)c1c(Oc2c(cccc2)C(C)(C)C)nccc1 c1(C(C)(C)C)ccccc1Oc1ncccc1Nc1nc2c(o1)cccc2NC(=O)C1CC1
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ri... |
<SMILES>
Cc1ccc(C(C)[NH2+]C2CCC(=O)N(C)C2)cc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]C([8*])C [16*]c1ccc(C)c([N+](=O)[O-])c1 [5*][NH2+][5*] [15*]C1CCC(=O)N(C)C1
|
<SMILES>
O=C1CCCN1c1cnn(C2CC[NH+](Cc3nnc4ccccn34)C2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCN1c1cnn(C2CC[NH+](Cc3nnc4ccccn34)C2)c1
|
<SMILES>
CC[NH2+]C1CC(OCC(F)F)C12CCCC2
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [5*][NH2+][5*] [4*]CC(F)F [15*]C1CC([15*])C12CCCC2
|
<SMILES>
O=S(=O)(c1ccc(F)cc1)c1nc(-c2ccccc2)oc1NCc1ccc(F)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1 [14*]c1nc(S(=O)(=O)c2ccc(F)cc2)c([14*])o1 [5*]N[5*] [4*]C[8*] [16*]c1ccccc1
|
<SMILES>
C[NH+]=C(NCc1ccc(Br)c(F)c1)NC1CCC(C(F)(F)F)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCc1ccccc1)NC1CCCCC1
|
<CANONICAL>
CCCCN1C(=O)C(=Cc2cc(Br)c(OCc3ccc(Br)cc3)c(OCC)c2)SC1=[NH+]c1ccc(C)cc1
<RANDOMIZED>
Brc1ccc(cc1)COc1c(cc(C=C2C(=O)N(CCCC)C(=[NH+]c3ccc(C)cc3)S2)cc1OCC)Br
|
<SMILES>
CCc1[nH]c2c(c3nc4ccccc4c1-3)C(=NN(C)C)CC(C)(C)C2
<BRICS>
[MASK]
<ANSWER>
[8*]CC [14*]c1[nH]c2c(c3nc4ccccc4c1-3)C(=NN(C)C)CC(C)(C)C2
|
<SMILES>
C=CCCC(C)([NH2+]CC=C)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
O=[N+]([O-])C1(O)C=CC=CC1C=Nc1ccccc1
<RANDOMIZED>
C1=CC=CC(C=Nc2ccccc2)C1([N+]([O-])=O)O
|
<SMILES>
CCOC(=O)N1CCN(C(=O)CCCn2c(=S)[nH]c3ccsc3c2=O)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [5*]N1CCN([5*])CC1 [9*]n1c(=S)[nH]c2ccsc2c1=O [1*]C(=O)CCC[8*] [1*]C([1*])=O
|
<SMILES>
CCSc1cc(C(F)(F)F)cnc1C([NH3+])=CC(=O)C=O
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [4*]CC [7*]CC(=O)C=O [7*]C([8*])[NH3+] [8*]C(F)(F)F [14*]c1ncc([16*])cc1[16*]
|
<SMILES>
CCC(C)NC(=O)NC(=O)C[NH+](Cc1ccco1)Cc1cccs1
<RANDOM_SMILES>
c1cc(C[NH+](CC(NC(=O)NC(C)CC)=O)Cc2occc2)sc1 C(C(NC(NC(C)CC)=O)=O)[NH+](Cc1occc1)Cc1sccc1 c1cc(oc1)C[NH+](Cc1sccc1)CC(=O)NC(NC(C)CC)=O
<SELFIES>
[C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][NH1+1][Branch1][=Branch2][C][C... |
<SMILES>
CCCCCCNC(=O)c1ccc(NCCC)nc1
<RANDOM_SMILES>
C(NCCCCCC)(=O)c1cnc(NCCC)cc1 C(c1ccc(nc1)NCCC)(=O)NCCCCCC c1(NCCC)ncc(cc1)C(=O)NCCCCCC
<SELFIES>
[C][C][C][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch1][N][C][C][C][N][=C][Ring1][#Branch2]
<BRICS>
[14*]c1ccc([16*])cn1 [4*]CCCCCC [5*]N[5*] [4*]CCC... |
<CANONICAL>
O=C(Nc1ccc(Cl)cc1)Nc1ccc(OCCCc2ccccc2)cc1
<RANDOMIZED>
C(c1ccccc1)CCOc1ccc(cc1)NC(Nc1ccc(cc1)Cl)=O
|
<SMILES>
CC(C)c1nn(C[NH+]2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c(=S)n1C1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
S=c1n(C2CC2)cnn1C[NH+]1CCN(c2ccccn2)CC1
|
<SMILES>
COc1cc2c(cc1OC)C([NH3+])(C1CC[NH+](Cc3c(OCC[NH+](C)C)cccc3N(C)C)CC1)NC(=[NH+]Cc1ncc[nH]1)N2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCC(C3NC(=[NH+]Cc4ncc[nH]4)Nc4ccccc43)CC2)cc1
|
<CANONICAL>
CCNC(NCC1CCCOC1c1ccc(C)cc1)=[NH+]Cc1ccc(OC)cc1OC
<RANDOMIZED>
c1(ccc(C[NH+]=C(NCC2C(OCCC2)c2ccc(cc2)C)NCC)c(c1)OC)OC
|
<SMILES>
COc1ccc2nc(-c3ccc(O)c(Br)c3)[nH]c2c1
<RANDOM_SMILES>
COc1ccc2c([nH]c(n2)-c2cc(c(O)cc2)Br)c1 c1(-c2[nH]c3c(n2)ccc(OC)c3)ccc(c(c1)Br)O n1c([nH]c2cc(OC)ccc21)-c1ccc(O)c(c1)Br
<SELFIES>
[C][O][C][=C][C][=C][N][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][Branch2][NH1][C][Ring1][=N... |
<SMILES>
CCN(CC)C(=O)c1ccc(Cl)c(NC(=O)C(C)[NH+]2CCC(C(=O)NCCC(=O)Nc3cccc(C(=O)Nc4ccc(F)cc4)c3C)CC2)c1
<RANDOM_SMILES>
O=C(NCCC(=O)Nc1c(c(C(=O)Nc2ccc(cc2)F)ccc1)C)C1CC[NH+](C(C)C(Nc2c(Cl)ccc(C(=O)N(CC)CC)c2)=O)CC1 c1(ccc(cc1NC(C([NH+]1CCC(C(NCCC(Nc2c(C)c(ccc2)C(=O)Nc2ccc(cc2)F)=O)=O)CC1)C)=O)C(=O)N(CC)CC)Cl c1c(NC(=O)... |
<CANONICAL>
O=Cc1c(C2CC2)nn(CCCOc2ccccc2)c1Cl
<RANDOMIZED>
c1(nn(c(Cl)c1C=O)CCCOc1ccccc1)C1CC1
|
<CANONICAL>
CNC(=O)c1ccc(C=CC(=O)Nc2cccc(C(=O)N3CCCC3)c2)cc1
<RANDOMIZED>
C(=CC(Nc1cc(C(=O)N2CCCC2)ccc1)=O)c1ccc(C(=O)NC)cc1
|
<CANONICAL>
CC(C)[NH+]1CCN(c2ccc(C(=O)NCCCCCCCCCCCCI)cn2)CC1
<RANDOMIZED>
C1N(CC[NH+](C1)C(C)C)c1ncc(cc1)C(NCCCCCCCCCCCCI)=O
|
<SMILES>
COc1ccc(CC#Cc2ccc(N3CCCCC3)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
C(#Cc1ccc(N2CCCCC2)cc1)Cc1ccccc1
|
<SMILES>
N#CCc1ccc(NC(=O)NC2CCCCC23CCCC3)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)NC1CCCCC12CCCC2
|
<SMILES>
O=C(COc1ccc2c(c1)OC1(CCCCC1)CC2=O)Nc1nc2ccccc2[nH]1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [16*]c1ccc2c(c1)OC1(CCCCC1)CC2=O [14*]c1nc2ccccc2[nH]1 [5*]N[5*] [1*]C(=O)C[4*]
|
<CANONICAL>
CC([NH3+])CN(C)c1[nH]cnc(=O)c1N
<RANDOMIZED>
c1(N(CC([NH3+])C)C)c(c(nc[nH]1)=O)N
|
<SMILES>
Nc1occ(-c2ccc3c(c2)OCCO3)c1-c1cccs1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCCO2 [14*]c1cccs1 [16*]c1coc(N)c1[16*]
|
<SMILES>
c1ccc2c(-c3c4ccccc4c4ccc5oc6c(-c7ccnc8ccccc78)c7ccccc7c7ccc8oc3c4c5-c8c67)ccnc2c1
<RANDOM_SMILES>
c1cccc2c1c(-c1c3c(c4c5c1oc1ccc6c7c1-c5c(oc7c(-c1ccnc5c1cccc5)c1ccccc61)cc4)cccc3)ccn2 c12oc3c4c(c5c(c3-c3c6c(ncc3)cccc6)cccc5)ccc3c4-c2c2c(cc1)c1c(cccc1)c(c2o3)-c1ccnc2c1cccc2 n1c2ccccc2c(-c2c3c(c4ccc5c6-c7c8c(o... |
<SMILES>
CCCC1CC1NC(NCCc1ccccc1F)=[NH+]C
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCCc1ccccc1)NC1CC1
|
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