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<SMILES>
COC(=O)c1ccc(-c2nnn3c2COCc2ccccc2-3)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [1*]C([6*])=O [3*]OC [14*]c1nnn2c1COCc1ccccc1-2
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<SMILES>
O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1(Cc2ccccc2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NC1(Cc2ccccc2)CC1
|
<CANONICAL>
C#CC[NH2+]C1(C(=O)[O-])CCC(C(C)C)CC1
<RANDOMIZED>
CC(C)C1CCC(C(=O)[O-])(CC1)[NH2+]CC#C
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<SMILES>
CCNC(=O)C1C[NH2+]CCN1S(=O)(=O)c1ccc(C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccccc1)N1CC[NH2+]CC1
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<SMILES>
OCC[NH2+]CC1CCCCCC1
<RANDOM_SMILES>
C1CCCCC(C1)C[NH2+]CCO C(C[NH2+]CC1CCCCCC1)O C1CCCC(C[NH2+]CCO)CC1
<SELFIES>
[O][C][C][NH2+1][C][C][C][C][C][C][C][C][Ring1][#Branch1]
<BRICS>
[4*]CCO [4*]C[8*] [15*]C1CCCCCC1 [5*][NH2+][5*]
<SCAFFOLD>
C1CCCCCC1
<TAGS>
ring
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<SMILES>
COc1cc(OC)cc(-c2noc(C(O)CC[NH3+])n2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([16*])cc([16*])c1 [8*]C(O)CC[NH3+] [14*]c1noc([14*])n1 [3*]OC
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<CANONICAL>
Cc1ccc(Nc2nc(NN)nc(N3CCOCC3)n2)cc1
<RANDOMIZED>
C1OCCN(c2nc(nc(n2)Nc2ccc(cc2)C)NN)C1
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<SMILES>
CCCc1nc(Br)cc(Nc2cc(F)ccc2Br)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc(Br)nc([14*])n1 [5*]N[5*] [16*]c1cc(F)ccc1Br [8*]CCC
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<SMILES>
Cn1nccc1CNC(=O)c1[nH]ncc1I
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccn[nH]1)c1ccn[nH]1
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<CANONICAL>
NC(=O)CC[NH2+]Cc1cnc2ccsc2c1
<RANDOMIZED>
c12cc(C[NH2+]CCC(=O)N)cnc1ccs2
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<SMILES>
CC1=CC(C)=NC2C(C(=O)[NH+]=C(C[NH+]3CCN(C(=O)OC(C)(C)C)CC3)NO)C[NH2+]N12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C([NH+]=CC[NH+]1CCNCC1)C1C[NH2+]N2C=CC=NC12
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<SMILES>
O=[N+]([O-])CC(C1CCCCC1)P1(=O)N(c2ccccc2)CCCN1c1ccccc1
<RANDOM_SMILES>
P1(=O)(N(c2ccccc2)CCCN1c1ccccc1)C(C1CCCCC1)C[N+](=O)[O-] P1(=O)(C(C[N+]([O-])=O)C2CCCCC2)N(c2ccccc2)CCCN1c1ccccc1 c1cc(ccc1)N1CCCN(c2ccccc2)P1(C(C1CCCCC1)C[N+](=O)[O-])=O
<SELFIES>
[O][=N+1][Branch1][C][O-1][C][C][Branch1][=Branch2][C][C... |
<CANONICAL>
Cc1cccc(OC(F)F)c1NC(=O)N1CCC(C(=O)NCc2ccc(F)cc2)CC1
<RANDOMIZED>
C1C(CCN(C(Nc2c(cccc2OC(F)F)C)=O)C1)C(NCc1ccc(F)cc1)=O
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<SMILES>
C[NH+]1CCN(c2ccccc2NC(=S)NCc2ccc(F)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*]N1CC[NH+](C)CC1 [5*]NC(=S)N[5*] [16*]c1ccc(F)cc1 [4*]C[8*]
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<SMILES>
O=C(Nc1ccc(F)c([N+](=O)[O-])c1)c1ccccc1OCC1CCCO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1OCC1CCCO1
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<SMILES>
Cc1cc(C(=O)NCc2cnn(-c3ccccc3)c2)c(C)s1
<RANDOM_SMILES>
Cc1sc(C)c(C(NCc2cn(-c3ccccc3)nc2)=O)c1 c1ccc(-n2cc(CNC(=O)c3cc(sc3C)C)cn2)cc1 c1n(-c2ccccc2)ncc1CNC(=O)c1c(sc(C)c1)C
<SELFIES>
[C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=... |
<SMILES>
O=C(C1Cc2cc(Cl)ccc2O1)N1CCCC(c2ncc3c(n2)CC[NH2+]C3)C1
<RANDOM_SMILES>
Clc1cc2CC(Oc2cc1)C(=O)N1CCCC(C1)c1nc2c(C[NH2+]CC2)cn1 c1c2CC(C(N3CCCC(c4nc5c(C[NH2+]CC5)cn4)C3)=O)Oc2ccc1Cl n1c(C2CN(C(C3Oc4ccc(cc4C3)Cl)=O)CCC2)nc2c(C[NH2+]CC2)c1
<SELFIES>
[O][=C][Branch1][P][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][R... |
<SMILES>
NC(N)=[NH+]c1nnc(C2CCCCC2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1nnc(C2CCCCC2)s1
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<SMILES>
CCOCCn1nc(-c2nn[n-]n2)c2nc(Cl)nc(Nc3cc(C)ccn3)c21
<RANDOM_SMILES>
CCOCCn1nc(-c2n[n-]nn2)c2nc(Cl)nc(Nc3nccc(C)c3)c21 C(COCC)n1nc(-c2n[n-]nn2)c2nc(nc(Nc3cc(ccn3)C)c21)Cl n1(c2c(nc(nc2c(-c2nn[n-]n2)n1)Cl)Nc1nccc(C)c1)CCOCC
<SELFIES>
[C][C][O][C][C][N][N][=C][Branch1][Branch2][C][N][=N][N-1][N][=Ring1][Branch1]... |
<SMILES>
O=C([O-])C1CCC(N2C(=O)C(=Cc3ccc(-c4ccccc4Cl)o3)SC2=S)CC1
<RANDOM_SMILES>
c1cccc(c1Cl)-c1ccc(C=C2SC(=S)N(C3CCC(C(=O)[O-])CC3)C2=O)o1 C1CC(C(=O)[O-])CCC1N1C(=O)C(=Cc2oc(-c3c(Cl)cccc3)cc2)SC1=S c1c(-c2c(cccc2)Cl)oc(C=C2C(N(C3CCC(C(=O)[O-])CC3)C(=S)S2)=O)c1
<SELFIES>
[O][=C][Branch1][C][O-1][C][C][C][C][Branch2... |
<SMILES>
CCC[NH2+]C(c1cc2cccc(F)c2o1)c1cc(Br)cs1
<RANDOM_SMILES>
c1(Br)csc(C(c2cc3cccc(F)c3o2)[NH2+]CCC)c1 c1cc2cc(C(c3scc(c3)Br)[NH2+]CCC)oc2c(c1)F Brc1csc(C([NH2+]CCC)c2cc3c(c(F)ccc3)o2)c1
<SELFIES>
[C][C][C][NH2+1][C][Branch1][P][C][=C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=... |
<SMILES>
CCOc1ccc(C(C)NC(=O)c2c(F)cccc2F)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(F)cccc1F [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [5*]N[5*] [4*]C([8*])C [1*]C([6*])=O
|
<SMILES>
CCOC(=O)CN(CC)c1ccc(C#N)c(Br)c1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
Cc1cccnc1CC(O)c1ccccc1C(F)(F)F
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [14*]c1ncccc1C [16*]c1ccccc1[16*] [8*]CC([8*])O
|
<SMILES>
N#Cc1ccc(Br)cc1Sc1cc2ccccc2[nH]1
<RANDOM_SMILES>
C(c1c(Sc2cc3ccccc3[nH]2)cc(cc1)Br)#N c1(cc2ccccc2[nH]1)Sc1c(ccc(Br)c1)C#N c1(ccc(Br)cc1Sc1cc2c(cccc2)[nH]1)C#N
<SELFIES>
[N][#C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
<BRIC... |
<CANONICAL>
NC(=O)C(Cc1c(Sc2ccccc2[N+](=O)[O-])[nH]c2ccccc12)N1C(=O)NC(CC[NH3+])C1=O
<RANDOMIZED>
c12ccccc1c(CC(C(=O)N)N1C(NC(CC[NH3+])C1=O)=O)c([nH]2)Sc1c([N+](=O)[O-])cccc1
|
<SMILES>
NNc1cn2ccnc2c(SCc2ccccc2Cl)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CSc2nccn3ccnc23)cc1
|
<SMILES>
[C-]#[N+]C(=Cc1sc(Br)cc1C#N)c1ccc(C=CC2=C(C#N)C(=C(C#N)C#N)OC2(C)C)s1
<BRICS>
[MASK]
<ANSWER>
[7*]C([8*])[N+]#[C-] [7*]CC1=C(C#N)C([7*])OC1(C)C [7*]C[8*] [7*]C(C#N)C#N [14*]c1sc(Br)cc1C#N [14*]c1ccc([14*])s1
|
<SMILES>
CC(O)C(=O)N1CCN(C(=O)c2cc[nH]c2)CC1
<RANDOM_SMILES>
c1c(cc[nH]1)C(=O)N1CCN(CC1)C(=O)C(C)O C(C(N1CCN(C(c2cc[nH]c2)=O)CC1)=O)(C)O c1(c[nH]cc1)C(N1CCN(C(=O)C(C)O)CC1)=O
<SELFIES>
[C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][Ring1... |
<SMILES>
C=CCn1c(C2CC2)nc(CCSC)c1N
<RANDOM_SMILES>
C=CCn1c(N)c(CCSC)nc1C1CC1 c1(nc(CCSC)c(n1CC=C)N)C1CC1 C1CC1c1nc(c(N)n1CC=C)CCSC
<SELFIES>
[C][=C][C][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][Branch1][Branch1][C][C][S][C][=C][Ring1][N][N]
<BRICS>
[15*]C1CC1 [4*]CC[8*] [11*]SC [8*]CC=C [9*]n1c([14*])n... |
<SMILES>
C[NH+](C)CC(=O)NCCc1cccc(Br)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [5*][NH+](C)C [5*]N[5*] [16*]c1cccc(Br)c1 [1*]C(=O)C[4*]
|
<SMILES>
O=C(Cc1noc2ccccc12)N1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1noc2ccccc12)N1CC[NH+](Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
|
<CANONICAL>
Cn1c(=O)cc(OCc2cn(C3CC4CCC(C3)[NH+]4C)nn2)c2ccccc21
<RANDOMIZED>
n1nc(COc2c3c(cccc3)n(C)c(=O)c2)cn1C1CC2CCC(C1)[NH+]2C
|
<SMILES>
CCNc1nc2ccc(C=Cc3nccn3Cc3ccccc3)cc2o1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Cc1nccn1Cc1ccccc1)c1ccc2ncoc2c1
|
<CANONICAL>
COCCC(=O)NC1(C)CC(c2ccc(Cl)cc2F)OC2CC(C)CCC21
<RANDOMIZED>
C1C(CCC2C(NC(=O)CCOC)(C)CC(c3ccc(cc3F)Cl)OC21)C
|
<SMILES>
c1ccc(-n2c3ccccc3c3c4c(ccc32)c(-c2ccc(-n3c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c53)cc2)nc2ccccc24)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [9*]n1c2ccccc2c2c3c(ccc21)c([14*])nc1ccccc13 [16*]c1ccccc1 [9*]n1c2ccccc2c2ccc3c4ccccc4n([9*])c3c21
|
<SMILES>
CC1(C)CC(=O)C(CCC(=O)[O-])(CCC(=O)[O-])CO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCOCC1
|
<CANONICAL>
CC1(C(=O)Nc2cccc(CCC(=O)[O-])c2)CCCC1
<RANDOMIZED>
C1CCCC1(C)C(=O)Nc1cc(ccc1)CCC([O-])=O
|
<CANONICAL>
O=c1n(CCNc2cccc(Cl)c2)ccn1C1CC1
<RANDOMIZED>
c1c(NCCn2ccn(c2=O)C2CC2)cc(cc1)Cl
|
<SMILES>
C[NH2+]CCCN(C)S(=O)(=O)Nc1ccc2ncccc2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2ncccc2c1
|
<SMILES>
O=Cc1cncn1-c1ccccc1F
<BRICS>
[MASK]
<ANSWER>
[9*]n1cncc1C=O [16*]c1ccccc1F
|
<CANONICAL>
COCc1nc(NC(=O)c2nc(C)oc2C)sc1C(=O)OC
<RANDOMIZED>
C(OC)c1c(sc(n1)NC(=O)c1nc(C)oc1C)C(OC)=O
|
<SMILES>
[N-]=[N+]=S(Cl)Cc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [8*]CS(Cl)=[N+]=[N-]
|
<CANONICAL>
NC(=[NH+]c1cccc2ccccc12)C1=Cc2ccccc2Nc2ccccc21
<RANDOMIZED>
c12cccc(c1cccc2)[NH+]=C(C1c2c(cccc2)Nc2ccccc2C=1)N
|
<CANONICAL>
O=c1[nH]c(CSc2nnc(-c3ccccc3)n2-c2ccc(F)cc2)nc2sc3c(c12)CCC3
<RANDOMIZED>
c1cc(ccc1)-c1n(-c2ccc(F)cc2)c(nn1)SCc1[nH]c(=O)c2c(sc3CCCc23)n1
|
<CANONICAL>
CN(c1nc(Nc2ccc(-c3cnco3)cc2)c2ncn(-c3cscn3)c2n1)C1CC[NH+](C)CC1
<RANDOMIZED>
n1c2n(cnc2c(nc1N(C)C1CC[NH+](C)CC1)Nc1ccc(cc1)-c1ocnc1)-c1ncsc1
|
<SMILES>
COc1cc(C(N)=O)ccc1NCC#Cc1cc2c(NC3CC[NH+](C)CC3)cccc2n1CC(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
C(#Cc1cc2c(NC3CC[NH2+]CC3)cccc2[nH]1)CNc1ccccc1
|
<SMILES>
CC[NH2+]C(CN(CC)CC1CCC1)(C(=O)OCC)C1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [4*]CC [3*]O[3*] [4*]C[8*] [15*]C1CCC1 [1*]C(=O)C([4*])([8*])C[4*] [5*][NH2+][5*] [5*]N([5*])[5*]
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<SMILES>
CN(Cc1cccc(Cl)c1)C(=O)CSc1nc2ccc([N+](=O)[O-])cc2s1
<RANDOM_SMILES>
c1cc2c(sc(SCC(N(Cc3cc(ccc3)Cl)C)=O)n2)cc1[N+](=O)[O-] s1c(nc2c1cc([N+]([O-])=O)cc2)SCC(N(Cc1cccc(Cl)c1)C)=O [O-][N+](c1ccc2nc(sc2c1)SCC(=O)N(C)Cc1cccc(Cl)c1)=O
<SELFIES>
[C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Br... |
<SMILES>
CC1=C(C)C([Si](C)(C)N=c2n(C(C)C)c(C)c(C)n2C(C)C)C(C)=C1C
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CC([SiH2]N=c2[nH]cc[nH]2)C=C1
|
<CANONICAL>
CCC(=[NH+]c1c(C(=O)[O-])sc2nc(-c3ccccc3)cc(C)c12)N1CCOCC1
<RANDOMIZED>
c1c(-c2ccccc2)nc2c(c1C)c(c(C([O-])=O)s2)[NH+]=C(CC)N1CCOCC1
|
<SMILES>
Cc1cc(C2C(c3ccccn3)NC(=S)N2CCCO)c(C)[nH]1
<SCAFFOLD>
[MASK]
<ANSWER>
S=C1NC(c2cc[nH]c2)C(c2ccccn2)N1
|
<CANONICAL>
CCCOc1cccc(CNCC[NH2+]C(C)C)c1
<RANDOMIZED>
c1(OCCC)cccc(c1)CNCC[NH2+]C(C)C
|
<SMILES>
COc1cc(NC(=O)c2ccccc2)c(Cl)cc1N=Nc1c(C)[nH][nH]c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc(N=Nc2c[nH][nH]c2=O)cc1)c1ccccc1
|
<SMILES>
O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(-n2ccnc2)nc1
<BRICS>
[MASK]
<ANSWER>
[9*]n1ccnc1 [14*]c1ccc([16*])cn1 [1*]C(=O)C[8*] [9*]n1c(=O)oc2ccccc21 [5*]N[5*]
|
<SMILES>
c1ccc2ncc(-c3ccc(-c4cc(-c5cc6ccccc6c6ccccc56)nc5ccc(-c6cc7ccccc7c7ccccc67)cc45)cn3)cc2c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc2ccccc2c2ccccc12 [14*]c1cc([16*])c2cc([16*])ccc2n1 [16*]c1cnc2ccccc2c1 [14*]c1ccc([16*])cn1
|
<SMILES>
COc1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1
|
<SMILES>
CC1CCCC(C)N1NC(C[NH3+])CNC(=O)OC(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC(C[NH3+])NN1C(C)CCCC1C [3*]O[3*] [5*]N[5*] [1*]C([1*])=O [4*]C(C)(C)C
|
<SMILES>
CCOC(Cc1ccc(OCCN(CC2CCCC2)C(=O)Oc2cccc(OC)c2)cc1)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [16*]c1cccc([16*])c1 [4*]CC[4*] [4*]C[8*] [5*]N([5*])[5*] [4*]C(C[8*])C(=O)[O-] [1*]C([1*])=O
|
<SMILES>
Cc1cccc(C)c1NCCC(=O)Nc1ccc(F)c(F)c1
<RANDOM_SMILES>
c1cc(cc(F)c1F)NC(=O)CCNc1c(C)cccc1C Cc1cccc(c1NCCC(Nc1cc(c(cc1)F)F)=O)C O=C(Nc1cc(c(F)cc1)F)CCNc1c(C)cccc1C
<SELFIES>
[C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C... |
<SMILES>
Cc1nc(C(F)(F)F)ccc1C(=O)N1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
<RANDOM_SMILES>
Cc1nc(ccc1C(=O)N1CCN(CC1)S(c1ccc(Br)s1)(=O)=O)C(F)(F)F C1CN(S(c2sc(cc2)Br)(=O)=O)CCN1C(c1c(nc(cc1)C(F)(F)F)C)=O c1(ccc(nc1C)C(F)(F)F)C(=O)N1CCN(S(=O)(c2sc(Br)cc2)=O)CC1
<SELFIES>
[C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1... |
<SMILES>
CCOc1cc(C=NNC(=O)C(O)c2ccccc2)cc(Br)c1OCc1ccc(Br)cc1
<RANDOM_SMILES>
c1c(C=NNC(=O)C(O)c2ccccc2)cc(OCC)c(OCc2ccc(Br)cc2)c1Br c1(cc(OCC)c(c(Br)c1)OCc1ccc(cc1)Br)C=NNC(C(c1ccccc1)O)=O OC(c1ccccc1)C(NN=Cc1cc(Br)c(OCc2ccc(Br)cc2)c(OCC)c1)=O
<SELFIES>
[C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][=N][N][C][=Branc... |
<SMILES>
Cn1nccc1C(=O)NCC1CCCN(C(=O)c2ccc3scnc3c2)C1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccnn1C [5*]N1CCCC([15*])C1 [5*]N[5*] [4*]C[8*] [1*]C([6*])=O [16*]c1ccc2scnc2c1
|
<SMILES>
Cc1cc(F)ccc1CC1CC(C(C)(C)C)CCC1O
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)(C)C [15*]C1CCC(O)C([15*])C1 [16*]c1ccc(F)cc1C [8*]C[8*]
|
<CANONICAL>
COc1ccc(S(=O)(=O)N(CC2CCCC2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cccc(OC)c2)cc1
<RANDOMIZED>
C(C(CN(CC1CCCC1)S(=O)(=O)c1ccc(cc1)OC)O)(Cc1ccccc1)NC(OCc1cc(ccc1)OC)=O
|
<SMILES>
Cn1cc(N2CCN(C(=O)c3ccc(CSc4nccn4C)o3)CC2=O)cn1
<RANDOM_SMILES>
Cn1cc(cn1)N1CCN(CC1=O)C(c1oc(cc1)CSc1n(C)ccn1)=O o1c(ccc1CSc1nccn1C)C(=O)N1CCN(c2cnn(c2)C)C(C1)=O Cn1ccnc1SCc1ccc(C(N2CCN(c3cn(nc3)C)C(=O)C2)=O)o1
<SELFIES>
[C][N][C][=C][Branch2][Ring2][Branch1][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1]... |
<SMILES>
CCOC(=O)c1ccc(NC(=O)C2[NH2+]C(CC(C)(C3CCC3)C(F)(F)F)C3(C(=O)Nc4cc(Cl)ccc43)C2c2cccc(Cl)c2F)c(OC)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CC [3*]O[3*] [13*]C1[NH2+]C([13*])C2(C(=O)Nc3cc(Cl)ccc32)C1[15*] [5*]N[5*] [15*]C1CCC1 [16*]c1cccc(Cl)c1F [1*]C([6*])=O [8*]CC([8*])(C)C(F)(F)F [3*]OC
|
<SMILES>
C=C(Cl)CNc1ccnc(N)n1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]CC(=C)Cl [14*]c1ccnc(N)n1
|
<SMILES>
COC1CN(S(=O)(=O)c2c(C[NH3+])n[nH]c2C)CC1OC
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1cn[nH]c1)N1CCCC1
|
<CANONICAL>
CN(Cc1nccs1)S(=O)(=O)c1cccc(C(=O)N2CCC([NH3+])C2)c1
<RANDOMIZED>
c1nc(sc1)CN(S(c1cccc(c1)C(=O)N1CC([NH3+])CC1)(=O)=O)C
|
<SMILES>
CC(C)N1CC(NC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)CC1=O
<RANDOM_SMILES>
C1C(N(C(C)C)CC1NC(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1)=O N(C(=O)Nc1ccc(N2CC[NH+](CC2)C)cc1)C1CC(N(C1)C(C)C)=O c1c(ccc(NC(NC2CN(C(C2)=O)C(C)C)=O)c1)N1CC[NH+](C)CC1
<SELFIES>
[C][C][Branch1][C][C][N][C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][N][... |
<SMILES>
C=Cc1cc2c(cc1C1=C(O)C(=O)CC1=CCCN=[N+]=[N-])OCO2
<RANDOM_SMILES>
[N-]=[N+]=NCCC=C1CC(C(=C1c1c(cc2c(OCO2)c1)C=C)O)=O C1Oc2cc(C3=C(C(CC3=CCCN=[N+]=[N-])=O)O)c(C=C)cc2O1 O=C1C(=C(c2cc3c(OCO3)cc2C=C)C(=CCCN=[N+]=[N-])C1)O
<SELFIES>
[C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][Ring1][=Branch1][C][=C][Br... |
<CANONICAL>
[C-]#[N+]c1ccc(-c2ccc(C(=O)[O-])cc2C)cc1
<RANDOMIZED>
Cc1cc(C(=O)[O-])ccc1-c1ccc(cc1)[N+]#[C-]
|
<SMILES>
COCCCN1C(=O)c2ccc(C(=O)Nc3cc(S(=O)(=O)N4CCOCC4)ccc3Cl)cc2C1=O
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [12*]S(=O)(=O)c1ccc(Cl)c([16*])c1 [10*]N1C(=O)c2ccc([16*])cc2C1=O [5*]N[5*] [5*]N1CCOCC1 [1*]C([6*])=O [3*]OC
|
<SMILES>
Cc1cc(C=C(C#N)C(=O)Nc2ccc3c(c2)OCO3)c(C)n1-c1ccc(F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1ccn(-c2ccccc2)c1)Nc1ccc2c(c1)OCO2
|
<SMILES>
CCS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc([N+](=O)[O-])ccc3Cl)cc2)nn1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc(S(=O)(=O)CC)nn1 [16*]c1ccc([16*])cc1 [5*]N[5*] [16*]c1cc([N+](=O)[O-])ccc1Cl [1*]C([6*])=O
|
<SMILES>
O=c1ccnc2sc(N3Cc4ccc(Br)cc4C3)nn12
<RANDOM_SMILES>
c1c2CN(Cc2cc(Br)c1)c1nn2c(s1)nccc2=O c12CN(c3sc4n(n3)c(ccn4)=O)Cc1ccc(c2)Br N1(c2nn3c(nccc3=O)s2)Cc2cc(ccc2C1)Br
<SELFIES>
[O][=C][C][=C][N][=C][S][C][Branch1][P][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=N][N][Ring2][... |
<SMILES>
CCC1=[NH+]C2C=CC(n3ncc(C(=O)c4cc5cc(F)c(Br)cc5n4S(=O)(=O)c4ccc(C)cc4)c3N)=CC2N1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cnn(C2=CC3NC=[NH+]C3C=C2)c1)c1cc2ccccc2n1S(=O)(=O)c1ccccc1
|
<CANONICAL>
O=C(Nc1ccnn1C1CCN(C(=O)C(=O)c2ccccc2)CC1)c1ccc2c(c1)OCO2
<RANDOMIZED>
O=C(N1CCC(n2c(NC(c3ccc4OCOc4c3)=O)ccn2)CC1)C(c1ccccc1)=O
|
<SMILES>
CCC(CCC(=O)O[SiH3])(C1CCCC1)C1CCCC1
<RANDOM_SMILES>
C1C(CCC1)C(CC)(CCC(=O)O[SiH3])C1CCCC1 C1CCCC1C(CCC(O[SiH3])=O)(C1CCCC1)CC C1CCCC1C(CC)(CCC(O[SiH3])=O)C1CCCC1
<SELFIES>
[C][C][C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][SiH3][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][C][C][Ring1][B... |
<CANONICAL>
CCCCN(CC)c1cc(C)nc(N(CC)c2ccc(I)cc2Br)n1
<RANDOMIZED>
C(N(CC)c1nc(nc(c1)C)N(c1ccc(cc1Br)I)CC)CCC
|
<SMILES>
CCOc1cccc(C2=C(O)C(=O)N(c3ccc(N(CC)CC)cc3)C2c2ccc(C(C)(C)C)cc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=C(c2ccccc2)C(c2ccccc2)N1c1ccccc1
|
<CANONICAL>
CCCOc1ccccc1OCC(=O)OCC(=O)Nc1ccccc1F
<RANDOMIZED>
c1cccc(c1OCCC)OCC(OCC(Nc1c(cccc1)F)=O)=O
|
<SMILES>
O=C(NCCC1CC1)C1([NH+]=C(c2ccccn2)N2CCC(Oc3ccccc3C(F)(F)F)CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [15*]C1CCN(C(=[NH+]C2([15*])CC2)c2ccccn2)CC1 [15*]C1CC1 [4*]CC[8*] [3*]O[3*] [5*]N[5*] [8*]C(F)(F)F [1*]C([6*])=O
|
<SMILES>
Cc1cc(S(=O)(=O)NCC(C)CCO)cc(N)c1C
<RANDOM_SMILES>
O=S(=O)(c1cc(N)c(c(c1)C)C)NCC(C)CCO O=S(=O)(NCC(CCO)C)c1cc(c(C)c(N)c1)C O=S(=O)(c1cc(c(C)c(c1)C)N)NCC(CCO)C
<SELFIES>
[C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][O][=C][C][Branch1][C][N][=C][Ring1][P][C]
<BRI... |
<SMILES>
Cc1nn(-c2ccccc2)cc1[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
<RANDOM_SMILES>
c1ccc(cc1)[Si](c1ccccc1)(c1c(C)nn(c1)-c1ccccc1)C(C)(C)C c1ccccc1-n1nc(C)c(c1)[Si](C(C)(C)C)(c1ccccc1)c1ccccc1 c1(-n2cc(c(C)n2)[Si](C(C)(C)C)(c2ccccc2)c2ccccc2)ccccc1
<SELFIES>
[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Br... |
<SMILES>
CCNC(=O)NCCCOc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
N#Cc1ccnc(Oc2ccc(Br)cc2)c1N
<RANDOMIZED>
c1(Oc2ccc(cc2)Br)c(N)c(ccn1)C#N
|
<SMILES>
O=C(Nc1ccccc1)NC1OC(=O)C([NH+]2CCOCC2)=C1Cl
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([1*])=O [16*]c1ccccc1 [13*]C1OC(=O)C([NH+]2CCOCC2)=C1Cl
|
<SMILES>
C[NH+]1CCCCC1c1c[nH]c(=O)c(N)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1c[nH]c(=O)c(N)c1 [13*]C1CCCC[NH+]1C
|
<CANONICAL>
CC(Nc1ccc(N(C)CCO)cn1)c1ccc(S(C)=O)cc1
<RANDOMIZED>
N(c1ncc(N(CCO)C)cc1)C(C)c1ccc(S(C)=O)cc1
|
<SMILES>
COc1ccc2cnccc2c1N=O
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2cnccc2c1
|
<SMILES>
CCSCC(C)[NH2+]Cc1cc(F)cc(C(N)=[NH+]O)c1
<RANDOM_SMILES>
Fc1cc(C(N)=[NH+]O)cc(c1)C[NH2+]C(C)CSCC C(CSCC)([NH2+]Cc1cc(cc(F)c1)C(N)=[NH+]O)C S(CC(C)[NH2+]Cc1cc(cc(F)c1)C(=[NH+]O)N)CC
<SELFIES>
[C][C][S][C][C][Branch1][C][C][NH2+1][C][C][=C][C][Branch1][C][F][=C][C][Branch1][#Branch1][C][Branch1][C][N][=NH1+1][... |
<CANONICAL>
COc1ccc(C)cc1N(CCC(=O)NCc1ccc(F)cc1)C(C)=O
<RANDOMIZED>
Fc1ccc(cc1)CNC(=O)CCN(c1c(ccc(C)c1)OC)C(C)=O
|
<CANONICAL>
O=C1CCCCC(Cc2ccc(F)c(Br)c2)C1
<RANDOMIZED>
O=C1CCCCC(Cc2cc(Br)c(cc2)F)C1
|
<CANONICAL>
CCc1c(Cl)ncnc1NCCc1ccc([N+](=O)[O-])cc1
<RANDOMIZED>
CCc1c(ncnc1NCCc1ccc(cc1)[N+]([O-])=O)Cl
|
<SMILES>
O=C([O-])CCCC=CC1C2C=CC(CC2)C1CNS(=O)(=O)c1ccc(Cl)cc1F
<BRICS>
[MASK]
<ANSWER>
[7*]CCCCC(=O)[O-] [5*]N[5*] [4*]C[8*] [15*]C1C2C=CC(CC2)C1[15*] [7*]C[8*] [12*]S(=O)(=O)c1ccc(Cl)cc1F
|
<SMILES>
CCCc1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1N(C)C
<RANDOM_SMILES>
C(c1c(N(C)C)cc(NC(c2c[nH]c3c(cccc3)c2=O)=O)cc1)CC CN(c1c(CCC)ccc(c1)NC(=O)c1c[nH]c2ccccc2c1=O)C c1(C(Nc2ccc(c(c2)N(C)C)CCC)=O)c[nH]c2c(cccc2)c1=O
<SELFIES>
[C][C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C... |
<SMILES>
CCC(C)C([NH3+])C(=O)N1CCC(N(CC=C(C)C)c2ccc(CCC(C)(C)C)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[7*]C(C)C [16*]c1ccc([16*])cc1 [1*]C(=O)C([NH3+])C(C)CC [8*]CCC(C)(C)C [5*]N1CCC([15*])CC1 [5*]N([5*])[5*] [4*]CC[7*]
|
<CANONICAL>
O=C([O-])C1COCC1NS(=O)(=O)c1cc(F)ccc1Cl
<RANDOMIZED>
O1CC(NS(c2c(ccc(c2)F)Cl)(=O)=O)C(C([O-])=O)C1
|
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