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<SMILES>
COc1ccc(C(=O)NCc2cccnc2N(C)C)cc1S(=O)(=O)N1CCCCCC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCCCC1 [12*]S(=O)(=O)c1cc([16*])ccc1[16*] [5*]N[5*] [4*]C[8*] [14*]c1ncccc1[16*] [1*]C([6*])=O [5*]N(C)C [3*]OC
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<SMILES>
COc1cccc(NC(=O)CSCCOc2ccccc2)c1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [3*]O[3*] [16*]c1cccc([16*])c1 [5*]N[5*] [4*]CC[4*] [16*]c1ccccc1 [3*]OC [1*]C(=O)C[4*]
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<SMILES>
COc1ccc(-c2nc3n(n2)CC(Cl)CC3[NH3+])cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [14*]c1nc2n(n1)CC(Cl)CC2[NH3+] [3*]OC
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<CANONICAL>
COc1cc(C=C2SC(=O)N(Cc3ccc(I)cc3)C2=O)cc(I)c1OC
<RANDOMIZED>
O=C1N(C(=O)C(S1)=Cc1cc(OC)c(c(I)c1)OC)Cc1ccc(cc1)I
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<SMILES>
Cc1c(C)c(C)c(C(=O)Cc2ccccc2)c(C)c1C
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)C[8*] [16*]c1ccccc1 [16*]c1c(C)c(C)c(C)c(C)c1C
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<SMILES>
CN(C)C(=S)OC(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCCCC1
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)(C)C [16*]c1cc([16*])c(O)c([16*])c1 [15*]C1CCCCC1 [4*]C([8*])[8*] [3*]OC(=S)N(C)C
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<SMILES>
COCCOCc1cnc(C)nc1C1CCCN(C(=O)c2ccc3[nH]ccc3c2)C1
<RANDOM_SMILES>
COCCOCc1cnc(C)nc1C1CN(CCC1)C(c1cc2cc[nH]c2cc1)=O c1cc(C(N2CCCC(C2)c2nc(C)ncc2COCCOC)=O)cc2cc[nH]c21 c1(cnc(C)nc1C1CN(CCC1)C(c1ccc2[nH]ccc2c1)=O)COCCOC
<SELFIES>
[C][O][C][C][O][C][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][C][C][C... |
<CANONICAL>
CC(CNC(=O)Cn1ccc(=O)n(C)c1=O)N1CCc2ccccc21
<RANDOMIZED>
c1cccc2c1CCN2C(C)CNC(Cn1ccc(n(C)c1=O)=O)=O
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<SMILES>
CCOc1ccc(NC(=O)C(NC(=O)C2CCCCC2)C23CC4CC(CC(C4)C2)C3)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])[8*] [15*]C12CC3CC(CC(C3)C1)C2 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [15*]C1CCCCC1 [5*]N[5*] [1*]C([6*])=O
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<SMILES>
Cc1ccc(N(c2ccc(C)cc2)c2ccc(C=c3sc(=C(C#N)C#N)nc3-c3ccccc3)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [16*]c1ccccc1 [14*]c1nc(=C(C#N)C#N)sc1=Cc1ccc([16*])cc1 [5*]N([5*])[5*]
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<CANONICAL>
Cc1noc(C)c1S(=O)(=O)Nc1ccc2nc(C(C)C)[nH]c2c1
<RANDOMIZED>
c1c(NS(=O)(c2c(C)onc2C)=O)cc2[nH]c(C(C)C)nc2c1
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<SMILES>
CCc1noc(Cn2ccc(C(F)(F)F)n2)n1
<BRICS>
[MASK]
<ANSWER>
[8*]C[8*] [8*]C(F)(F)F [9*]n1ccc([14*])n1 [14*]c1noc([14*])n1 [8*]CC
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<SMILES>
CC([NH3+])Cc1ccc(N2CCN(c3nccs3)CC2)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CCN(c3nccs3)CC2)nc1
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<SMILES>
CCN(C(C)=O)c1nc(C=C(C#N)C(=O)Nc2ccc(OC)c(OC)c2)cs1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1cscn1)Nc1ccccc1
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<CANONICAL>
COC(=O)C1OC(OC2C(COC(C)=O)OC(OC)C(NC(=O)OCc3ccccc3)C2OC(C)=O)C(OC(C)=O)C(OCc2ccccc2)C1O
<RANDOMIZED>
O=C(C)OC1C(NC(=O)OCc2ccccc2)C(OC(COC(C)=O)C1OC1OC(C(OC)=O)C(C(C1OC(=O)C)OCc1ccccc1)O)OC
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<SMILES>
CCc1ccc(C(C)=NO)s1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [14*]c1ccc(C(C)=NO)s1
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<SMILES>
CCCNC(=O)c1ccccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cc(C(=O)N3CCCC(C)C3)ccc2Cl)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCC(C(=O)N2CCCC2C(=O)Nc2ccccc2)CC1)Nc1cccc(C(=O)N2CCCCC2)c1
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<CANONICAL>
COc1ccccc1C=C1Oc2cc(OC(=O)Cc3cccs3)ccc2C1=O
<RANDOMIZED>
c1cccc(C=C2Oc3c(ccc(c3)OC(Cc3cccs3)=O)C2=O)c1OC
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<SMILES>
CC[NH2+]Cc1cc(S(=O)(=O)NC2CCSC2)ccc1Cl
<RANDOM_SMILES>
C1CSCC1NS(=O)(c1ccc(Cl)c(c1)C[NH2+]CC)=O S(=O)(=O)(NC1CSCC1)c1cc(C[NH2+]CC)c(cc1)Cl S(=O)(c1cc(c(Cl)cc1)C[NH2+]CC)(NC1CCSC1)=O
<SELFIES>
[C][C][NH2+1][C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][S][C][Ring1][Branch1][=C][C]... |
<SMILES>
CCCCCC(C)(C)CNC(NCC(c1cnn(C)c1)[NH+](C)C)=[NH+]C
<BRICS>
[MASK]
<ANSWER>
[5*]NC(N[5*])=[NH+]C [5*][NH+](C)C [4*]CC([4*])[8*] [4*]CC(C)(C)CCCCC [16*]c1cnn(C)c1
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<SMILES>
COc1cccc(-c2cc(CCCCCO)c(C=C3SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1
<BRICS>
[MASK]
<ANSWER>
[8*]CCCCCO [15*]C1CC2CCC1C2 [16*]c1cccc([16*])c1 [7*]C1SC(=S)N([10*])C1=O [14*]c1cc([16*])c([14*])o1 [7*]C[8*] [3*]OC
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<SMILES>
O=[N+]([O-])c1ccc(NCCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NCCNc2nc(N3CCCCC3)nc(N3CCCCC3)n2)nc1
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<SMILES>
COc1ccccc1C[NH2+]C(C)CCc1cccc(C)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1cccc(C)c1 [4*]C[8*] [5*][NH2+][5*] [3*]OC [4*]C(C)CC[8*]
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<CANONICAL>
C[NH+](CCCS(C)(=O)=O)CC(O)c1ccccc1F
<RANDOMIZED>
C(CS(C)(=O)=O)C[NH+](CC(O)c1ccccc1F)C
|
<SMILES>
CC(C)(C)[Si](C)(C)OC1CCCCc2cc([Si](C)(C)Cc3ccccc3)c3c(c21)CCC3
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[SiH2]c2cc3c(c4c2CCC4)CCCCC3)cc1
|
<SMILES>
COC1C2OC(CS)C(OC3OC(CS)C(OC4OC(CS)C(OC5OC(CS)C(OC6OC(CS)C(OC7OC(CS)C(OC8OC(CS)C(O2)C(OC)C8OC)C(OC)C7OC)C(OC)C6OC)C(OC)C5OC)C(OC)C4OC)C(OC)C3OC)C1OC
<BRICS>
[MASK]
<ANSWER>
[13*]C1OC2OC3C([13*])OC(OC4C([13*])OC(OC5C([13*])OC(OC6C([13*])OC(OC7C([13*])OC(OC8C([13*])OC(OC1C([15*])C2[15*])C([15*])C8[15*])C([15*]... |
<SMILES>
CCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(OC)c(OCc2ccc(Cl)c(Cl)c2)cc1Br
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([16*])c([16*])cc1Br [3*]O[3*] [4*]C[8*] [16*]c1ccc(Cl)c(Cl)c1 [8*]CC [3*]OC
|
<SMILES>
COc1ccc2c(c1)C=CC21NC(=O)N(CC(=O)N(Cc2ccccc2)C(C)C2CC2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN1C(=O)NC2(C=Cc3ccccc32)C1=O)N(Cc1ccccc1)CC1CC1
|
<CANONICAL>
CCCCCc1cc(Br)c([O-])c(Br)c1
<RANDOMIZED>
C(CCc1cc(c([O-])c(c1)Br)Br)CC
|
<SMILES>
CCC(C[NH2+]C)N1CCC(C)(C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCNC1
|
<CANONICAL>
O=C(CC1CC1)N1CCC(=NO)C1
<RANDOMIZED>
C(C1CC1)C(N1CCC(C1)=NO)=O
|
<SMILES>
O=C([O-])c1nnc(-c2cccc3ccccc23)o1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc2ccccc12 [14*]c1nnc([14*])o1 [6*]C(=O)[O-]
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<SMILES>
COc1ccc(C2C(=C([O-])c3ccccc3OC)C(=O)C(=O)N2CC[NH+](C)C)cc1OC(C)=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1ccc([16*])c([16*])c1 [4*]CC[8*] [5*][NH+](C)C [1*]C(C)=O [7*]C([8*])[O-] [3*]O[3*] [3*]OC [7*]C1C(=O)C(=O)N([10*])C1[13*]
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<SMILES>
COc1ccccc1NC(=O)C1=C(C)Nc2nnnn2C1c1ccncc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C(=O)C1=C(C)Nc2nnnn2C1c1ccncc1 [3*]OC [16*]c1ccccc1[16*]
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<CANONICAL>
CCCCC(=O)Oc1ccc(C)cc1OC(=O)CCCC
<RANDOMIZED>
O(c1ccc(cc1OC(CCCC)=O)C)C(=O)CCCC
|
<SMILES>
CC(=O)C1(F)CC[NH+](Cc2ccnc(C)c2)CC1
<RANDOM_SMILES>
C1CC(F)(C(=O)C)CC[NH+]1Cc1cc(ncc1)C c1cnc(cc1C[NH+]1CCC(C(=O)C)(F)CC1)C c1(nccc(C[NH+]2CCC(C(=O)C)(F)CC2)c1)C
<SELFIES>
[C][C][=Branch1][C][=O][C][Branch1][C][F][C][C][NH1+1][Branch1][=N][C][C][=C][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1]... |
<SMILES>
CCC1CC[NH+]1C1COCC1O
<BRICS>
[MASK]
<ANSWER>
[8*]CC [15*]C1COCC1O [5*][NH+]1CCC1[13*]
|
<SMILES>
COc1ccc(-c2cc(N3CCCC(C(=O)N4CCN(c5ccc(F)cc5)CC4)C3)ncn2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CCCN(c2cc(-c3ccccc3)ncn2)C1)N1CCN(c2ccccc2)CC1
|
<CANONICAL>
[NH3+]CCC(F)c1ccc(F)c(C(F)(F)F)c1
<RANDOMIZED>
FC(F)(c1cc(C(CC[NH3+])F)ccc1F)F
|
<SMILES>
COc1cc(CNc2ccc(-c3nc4ccc(C)cc4s3)cc2)ccc1OCc1cccc(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(COc2ccc(CNc3ccc(-c4nc5ccccc5s4)cc3)cc2)cc1
|
<SMILES>
Nc1ccc(C(=O)NCc2ccc3c(c2)CCO3)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccc2c(c1)CCO2)c1ccccc1
|
<CANONICAL>
[NH3+]C1CCCC(C(=O)N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)C1
<RANDOMIZED>
C1CN(CCN1C(=O)C1CCCC([NH3+])C1)C(c1c(cc(Cl)cc1)Cl)=O
|
<SMILES>
CCN(Oc1ccc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)cc1OC)C(=O)OC(C)(C)C
<RANDOM_SMILES>
c1cc(ccc1Cl)-c1sc2c(ncn(-c3ccc(ON(C(=O)OC(C)(C)C)CC)c(OC)c3)c2=O)c1 c12c(c(n(cn2)-c2cc(c(ON(C(=O)OC(C)(C)C)CC)cc2)OC)=O)sc(-c2ccc(Cl)cc2)c1 c1cc(cc(c1ON(C(OC(C)(C)C)=O)CC)OC)-n1cnc2c(sc(c2)-c2ccc(cc2)Cl)c1=O
<SELFIES>
[C][C][N][... |
<CANONICAL>
COC(=O)C1CN(C(=O)CN(Cc2ccccc2C)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
<RANDOMIZED>
O=S(=O)(c1ccc(Cl)cc1)N(Cc1ccccc1C)CC(N1c2c(cccc2)OC(C1)C(=O)OC)=O
|
<SMILES>
CCN(CC)c1ccc(C2=[NH+]CCN2)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [16*]c1ccc(C2=[NH+]CCN2)cc1 [5*]N([5*])[5*]
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<SMILES>
CCCC1CC=C(c2ccc(CCC3CCC(c4ccc(C)c(F)c4F)CC3)c(F)c2F)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=C(c2ccc(CCC3CCC(c4ccccc4)CC3)cc2)CCCC1
|
<SMILES>
CSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)C2c1c(Br)cc(Br)c(O)c1Br
<BRICS>
[MASK]
<ANSWER>
[11*]SC [5*]N1c2ccccc2-c2c(=O)[nH]c([14*])n[n+]2C1c1c(Br)cc(Br)c(O)c1Br [1*]C(C)=O
|
<SMILES>
CCC1CCCC(O)(c2c(OC)cnn2C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(C2CCCCC2)[nH]n1
|
<SMILES>
CCc1nc2c(N)nc3ccccc3c2n1CCCC[NH2+]C1CN2CCC1CC2
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])nc2c(N)nc3ccccc3c21 [4*]CCCC[8*] [15*]C1CN2CCC1CC2 [5*][NH2+][5*] [8*]CC
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<SMILES>
CC(C)c1oncc1CNC(=O)Nc1ccc(Cl)c(Cl)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [8*]C(C)C [4*]C[8*] [16*]c1ccc(Cl)c(Cl)c1 [1*]C([1*])=O [14*]c1oncc1[16*]
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<CANONICAL>
O=C([O-])c1cc(F)c(OCc2cccc(Cl)c2)c(F)c1
<RANDOMIZED>
[O-]C(=O)c1cc(c(OCc2cccc(c2)Cl)c(F)c1)F
|
<CANONICAL>
Cc1csc(C(=O)NC(C(=O)[O-])C(C)(C)C)c1Cl
<RANDOMIZED>
c1(csc(C(=O)NC(C(=O)[O-])C(C)(C)C)c1Cl)C
|
<SMILES>
CCOC(=O)N1CCN(C(=O)C(CCO)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccccc3n2)CC1
<RANDOM_SMILES>
N(C(=O)c1cc(c2c(n1)cccc2)OCC(=O)N1CCCC1C(=O)NC1CCC1)C(CCO)C(N1CCN(C(OCC)=O)CC1)=O C1N(C(OCC)=O)CCN(C1)C(=O)C(NC(=O)c1cc(OCC(=O)N2CCCC2C(NC2CCC2)=O)c2c(n1)cccc2)CCO c1c2c(ccc1)nc(C(NC(CCO)C(N1CCN(C(OCC)=O)CC1)=O)=O)c... |
<CANONICAL>
COCC[NH2+]Cc1ccc(SCCC(C)(C)OC)cc1
<RANDOMIZED>
C(Sc1ccc(cc1)C[NH2+]CCOC)CC(C)(OC)C
|
<SMILES>
CC(O[Si])OCC(C)c1ccccc1
<RANDOM_SMILES>
c1c(C(C)COC(O[Si])C)cccc1 c1cc(ccc1)C(C)COC(C)O[Si] CC(c1ccccc1)COC(C)O[Si]
<SELFIES>
[C][C][Branch1][Ring1][O][Si][O][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS>
[4*]CC([8*])C [3*]O[3*] [16*]c1ccccc1 [3*]O[Si] [4*]C([4*])C
<SCAFFOLD>
c1ccccc1... |
<CANONICAL>
Cc1ccc(COC(=O)C(CCCN=C(N)N[N+](=O)[O-])NC(=O)OC(C)(C)C)cc1
<RANDOMIZED>
Cc1ccc(COC(C(CCCN=C(N)N[N+]([O-])=O)NC(=O)OC(C)(C)C)=O)cc1
|
<CANONICAL>
COc1ccc(C2CCCN2C(=O)C=Cc2ccc(N3CCCC3=O)cc2)cc1
<RANDOMIZED>
c1c(ccc(OC)c1)C1N(CCC1)C(C=Cc1ccc(N2CCCC2=O)cc1)=O
|
<SMILES>
COc1ccc(C(O)c2ccc(Cl)nc2)cc1OC
<RANDOM_SMILES>
COc1cc(C(c2cnc(cc2)Cl)O)ccc1OC c1c(ccc(Cl)n1)C(c1ccc(OC)c(OC)c1)O Clc1ccc(cn1)C(O)c1ccc(c(c1)OC)OC
<SELFIES>
[C][O][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][C][=C][Ring1][#C][O][C]
<BRICS>
[16*]c1ccc(Cl)... |
<SMILES>
COC(C)(C)CC(=O)Nc1ccc(F)c(C(=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
Cc1cn(CC2C(C)(C)C2(C)C)c(NC2CC2)[nH+]1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cn(CC2CC2)c(NC2CC2)[nH+]1
|
<SMILES>
[NH3+]C(CCC1CCCCC1)Cc1ccc(F)cc1
<RANDOM_SMILES>
c1c(CC([NH3+])CCC2CCCCC2)ccc(c1)F c1(ccc(cc1)CC([NH3+])CCC1CCCCC1)F C(C([NH3+])CCC1CCCCC1)c1ccc(F)cc1
<SELFIES>
[NH3+1][C][Branch1][O][C][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1]
<BRICS>
[15*]C1CCCCC1 [8*]C... |
<SMILES>
CC(OC(=O)C1CC(O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCCCC1
<RANDOM_SMILES>
OC1CC(C(=O)OC(C)C(N2CCCCC2)=O)N(C1)S(=O)(=O)c1c(cccc1)[N+](=O)[O-] c1c(c(ccc1)[N+]([O-])=O)S(=O)(N1C(CC(O)C1)C(OC(C(N1CCCCC1)=O)C)=O)=O N1(C(CC(C1)O)C(OC(C)C(=O)N1CCCCC1)=O)S(c1ccccc1[N+]([O-])=O)(=O)=O
<SELFIES>
[C][C][Branch2][... |
<SMILES>
COc1ccc(C(=O)NNC(=O)C23CCC(C)(c4nc5ccc([N+](=O)[O-])cc5nc42)C3(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NNC(=O)C12CCC(C1)c1nc3ccccc3nc12)c1ccccc1
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<SMILES>
CC1(c2cccc(NS(C)(=O)=O)c2)C2C[NH+](CCCc3c[nH]c4ccccc34)CC21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2C3C[NH+](CCCc4c[nH]c5ccccc45)CC32)cc1
|
<SMILES>
C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4cccc(OCc5ccc(Cl)c(Cl)c5)c4)c(=O)n32)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1c(=Cc2cccc(OCc3ccccc3)c2)sc2n1C(c1ccccc1)C=CN=2
|
<SMILES>
NC(=O)C(NC(=O)CCCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccccc1
<RANDOM_SMILES>
C1(=O)c2cccc3cccc(C(N1CCCC(=O)NC(c1ccccc1)C(N)=O)=O)c32 c1cc2c3c(C(=O)N(CCCC(NC(C(N)=O)c4ccccc4)=O)C(c3c1)=O)ccc2 c12cccc3c1c(ccc2)C(N(C3=O)CCCC(=O)NC(c1ccccc1)C(N)=O)=O
<SELFIES>
[N][C][=Branch1][C][=O][C][Branch2][Ring2][C][N][C][=Branc... |
<SMILES>
Cc1ccc(CCC(=O)N2CCN(C)C(=O)C2C)cc1
<RANDOM_SMILES>
c1c(CCC(N2CCN(C)C(=O)C2C)=O)ccc(C)c1 c1c(C)ccc(c1)CCC(N1CCN(C(C1C)=O)C)=O N1(C)C(C(N(C(=O)CCc2ccc(C)cc2)CC1)C)=O
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][Branch2... |
<SMILES>
CC1CCN(C(=O)Nc2ccc(C(N)=[NH+]O)cc2Cl)CC1
<RANDOM_SMILES>
c1cc(NC(=O)N2CCC(C)CC2)c(Cl)cc1C(=[NH+]O)N O=C(Nc1c(cc(C(=[NH+]O)N)cc1)Cl)N1CCC(CC1)C C1N(CCC(C1)C)C(=O)Nc1ccc(cc1Cl)C(N)=[NH+]O
<SELFIES>
[C][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][Branch1][C]... |
<CANONICAL>
COc1cccc(C(NC=O)c2ccc3[nH]c(=O)c(C)cc3c2)c1
<RANDOMIZED>
[nH]1c2ccc(C(c3cccc(OC)c3)NC=O)cc2cc(C)c1=O
|
<CANONICAL>
COC(=O)CSc1cc(N)nc(-c2ccccc2)n1
<RANDOMIZED>
c1(SCC(OC)=O)cc(nc(-c2ccccc2)n1)N
|
<SMILES>
COc1ccc(OC)c(C2CCCN2C(=O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cnc2c(cnn2-c2ccccc2)c1=O)N1CCCC1c1ccccc1
|
<SMILES>
CCCCCCCCCCCCCCCCCCc1c(C(C)CC)ccc(C(=O)[O-])c1C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
COC(=O)C(NC(=O)c1ccnc(F)c1)C(C)C
<RANDOMIZED>
O=C(OC)C(C(C)C)NC(c1ccnc(c1)F)=O
|
<SMILES>
C=CCC1C=C(C(=O)[O-])CC2OC12
<BRICS>
[MASK]
<ANSWER>
[8*]CC=C [15*]C1C=C(C(=O)[O-])CC2OC12
|
<SMILES>
CCCCCCC(C)Oc1ccc([S-])cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
CCC[NH2+]CCc1c(C)nc(-c2cccc(C)n2)nc1C
<RANDOMIZED>
c1cc(nc(c1)C)-c1nc(c(CC[NH2+]CCC)c(C)n1)C
|
<SMILES>
C[NH+]1C=CC=C(c2ccc(-c3ccc(C4=CC(c5ccc6ccccc6c5)=NC(c5ccc(-c6cc7ccccc7c7ccccc67)cc5)[NH2+]4)cc3)cc2)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [16*]c1ccc(C2=CC=C[NH+](C)C2)cc1 [16*]c1cc2ccccc2c2ccccc12 [13*]C1N=C(c2ccc3ccccc3c2)C=C(c2ccc([16*])cc2)[NH2+]1
|
<SMILES>
CCC[NH2+]C1CC(CC(C)(C)C)CN(CC2CC2)C1
<RANDOM_SMILES>
C(CC1CN(CC2CC2)CC(C1)[NH2+]CCC)(C)(C)C C([NH2+]C1CN(CC(CC(C)(C)C)C1)CC1CC1)CC N1(CC2CC2)CC([NH2+]CCC)CC(C1)CC(C)(C)C
<SELFIES>
[C][C][C][NH2+1][C][C][C][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][... |
<CANONICAL>
CCCCN(C)C(=O)c1cc2c(C)[nH]nc2s1
<RANDOMIZED>
N(C)(CCCC)C(=O)c1sc2n[nH]c(C)c2c1
|
<SMILES>
Cc1ccccc1OCCN(C)C(=O)CCn1c(=O)[nH]c(=O)c2ccccc21
<RANDOM_SMILES>
c1(n(CCC(N(CCOc2c(C)cccc2)C)=O)c2ccccc2c([nH]1)=O)=O O=c1c2ccccc2n(c(=O)[nH]1)CCC(=O)N(CCOc1c(C)cccc1)C c1cccc2c1c([nH]c(n2CCC(N(C)CCOc1c(C)cccc1)=O)=O)=O
<SELFIES>
[C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branc... |
<SMILES>
O=C(Cc1ccccn1)CC1CNc2ccccc21
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccccn1 [8*]CC(=O)CC1CNc2ccccc21
|
<SMILES>
CC(C)n1c(-c2cncc(O)c2)nc2ccc(F)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncc(-c2nc3ccccc3[nH]2)c1
|
<CANONICAL>
CC1C[NH+]2CCCCC2CN1C(=O)c1cc(Br)cn1C
<RANDOMIZED>
C1C[NH+]2CC(N(CC2CC1)C(c1n(C)cc(c1)Br)=O)C
|
<CANONICAL>
COc1cc(C2C(=C([O-])c3cccc4ccccc34)C(=O)C(=O)N2c2cccc(F)c2)cc(OC)c1OC
<RANDOMIZED>
c1cc(N2C(=O)C(C(C2c2cc(OC)c(OC)c(OC)c2)=C([O-])c2c3c(cccc3)ccc2)=O)cc(c1)F
|
<SMILES>
CCCOC(=O)c1cc(-c2ccc(Cl)s2)nn1CCO
<BRICS>
[MASK]
<ANSWER>
[9*]n1nc([14*])cc1[14*] [8*]CCO [3*]O[3*] [4*]CCC [1*]C([6*])=O [14*]c1ccc(Cl)s1
|
<CANONICAL>
CC1CCN(S(=O)(=O)c2ccc(CCCCl)cc2)CC1
<RANDOMIZED>
S(N1CCC(C)CC1)(=O)(c1ccc(CCCCl)cc1)=O
|
<CANONICAL>
Cc1cc2c(N3CCCC3C(=O)NC3CC(C)(C)OC3(C)C)ncnc2s1
<RANDOMIZED>
Cc1cc2c(s1)ncnc2N1CCCC1C(NC1C(C)(OC(C)(C)C1)C)=O
|
<SMILES>
Cc1ccc(-c2cc(-c3ccc(F)cc3)n[nH]2)c(N)c1
<RANDOM_SMILES>
Cc1cc(N)c(-c2cc(n[nH]2)-c2ccc(F)cc2)cc1 c1cc(-c2cc(-c3ccc(F)cc3)n[nH]2)c(cc1C)N c1cc(ccc1-c1cc(-c2c(N)cc(C)cc2)[nH]n1)F
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][... |
<CANONICAL>
[O-][n+]1c(Br)cccc1-c1cccc(Br)n1
<RANDOMIZED>
c1c([n+](c(-c2nc(Br)ccc2)cc1)[O-])Br
|
<SMILES>
CC(=O)NC(=Cc1ccccc1)C(=O)OCC(=O)Nc1cccc(C)c1C
<RANDOM_SMILES>
O(C(=O)C(NC(C)=O)=Cc1ccccc1)CC(Nc1c(c(C)ccc1)C)=O N(C(C(=O)OCC(=O)Nc1c(c(C)ccc1)C)=Cc1ccccc1)C(=O)C c1c(cccc1)C=C(C(=O)OCC(=O)Nc1cccc(c1C)C)NC(=O)C
<SELFIES>
[C][C][=Branch1][C][=O][N][C][=Branch1][#Branch2][=C][C][=C][C][=C][C][=C][Ring1][=Branc... |
<SMILES>
O=C(C(=CC=Cc1ccc(Br)cc1)n1ccnc1)c1ccc(F)cc1[N+](=O)[O-]
<RANDOM_SMILES>
C(=CC=C(C(c1c(cc(F)cc1)[N+](=O)[O-])=O)n1cncc1)c1ccc(cc1)Br [N+](=O)([O-])c1c(ccc(c1)F)C(C(=CC=Cc1ccc(Br)cc1)n1ccnc1)=O c1c(c(cc(c1)F)[N+]([O-])=O)C(C(=CC=Cc1ccc(Br)cc1)n1cncc1)=O
<SELFIES>
[O][=C][Branch2][Ring1][=Branch2][C][=Branch1]... |
<SMILES>
Cc1cc(C)cc(N(CCC#N)C(=O)CSc2ccccc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1ccccc1)Nc1ccccc1
|
<CANONICAL>
C[NH2+]Cc1ccc(OCc2ccc(C#N)cc2)cn1
<RANDOMIZED>
N#Cc1ccc(COc2cnc(C[NH2+]C)cc2)cc1
|
<SMILES>
COc1cccc(COn2cccc(C(=O)Nc3ccccc3)c2=O)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [5*]N[5*] [16*]c1ccccc1 [4*]C[8*] [3*]On1cccc([16*])c1=O [1*]C([6*])=O [3*]OC
|
<SMILES>
O=C(CC[NH+]1CCC2C(C1)OCc1cnnn12)NCc1ccccc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC[NH+]1CCC2C(C1)OCc1cnnn12)NCc1ccccc1
|
<SMILES>
OC(COc1ccccc1F)C[NH+]1CC(O)C(n2ccnn2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCCC[NH+]2CCC(n3ccnn3)C2)cc1
|
<SMILES>
O=C(Nc1nnc(SCc2cccs2)s1)C1CC(=O)N(Cc2cccc(C(F)(F)F)c2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nnc(SCc2cccs2)s1)C1CC(=O)N(Cc2ccccc2)C1
|
<SMILES>
CC(O)CCNC(=O)c1ccco1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [14*]c1ccco1 [4*]CCC(C)O
|
<SMILES>
CCCNc1ncnc(Nc2cnn(C)c2)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(Nc2cn[nH]c2)ncn1
|
<SMILES>
CC(C)(C)OC(=O)Nc1cc(-c2cc(N)on2)ccc1O
<RANDOM_SMILES>
c1c(ccc(O)c1NC(=O)OC(C)(C)C)-c1noc(N)c1 O(C(C)(C)C)C(Nc1cc(-c2noc(c2)N)ccc1O)=O c1c(c(cc(-c2cc(N)on2)c1)NC(OC(C)(C)C)=O)O
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][O][C][C][=C][Branch1][C][N][O][N][=Ring1... |
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