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<SMILES>
CC(OC(=O)c1ccc(COCC(F)(F)F)cc1)C(=O)NC(=O)NCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [1*]C([6*])=O [16*]c1ccc([16*])cc1 [3*]O[3*] [5*]N[5*] [4*]C[8*] [16*]c1ccccc1 [4*]CC(F)(F)F [1*]C([1*])=O
|
<SMILES>
CCOc1cccc2c1OC(c1cccc(F)c1)N1N=C(c3ccc(F)cc3)CC21
<RANDOM_SMILES>
c1c(F)ccc(C2=NN3C(c4cc(ccc4)F)Oc4c(C3C2)cccc4OCC)c1 c1c(cc(F)cc1)C1Oc2c(OCC)cccc2C2N1N=C(C2)c1ccc(F)cc1 c1c(C2N3N=C(CC3c3cccc(OCC)c3O2)c2ccc(F)cc2)cccc1F
<SELFIES>
[C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][N][C][=C][C][=C... |
<SMILES>
CN(Cc1ccncc1)C(C[NH3+])CO
<BRICS>
[MASK]
<ANSWER>
[4*]C(C[NH3+])CO [16*]c1ccncc1 [4*]C[8*] [5*]N([5*])C
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<SMILES>
CC(C)C([NH2+]C1C(=O)Nc2ccc(Br)cc21)c1cccs1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1Nc2ccccc2C1[NH2+]Cc1cccs1
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<SMILES>
CCn1c(-c2cc(C)ccc2C)csc1=Nc1ccc(Oc2ccccc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(C)ccc1C [3*]O[3*] [9*]n1c([14*])csc1=Nc1ccc([16*])cc1 [16*]c1ccccc1 [8*]CC
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<SMILES>
O=C([O-])c1ccccc1N1CC2(CC2)OC1=O
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [6*]C(=O)[O-] [10*]N1CC2(CC2)OC1=O
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<SMILES>
COC(C)CNc1ccc(F)cc1Br
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]CC([4*])C [3*]OC [16*]c1ccc(F)cc1Br
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<SMILES>
CCN1NC(c2ccccc2)[NH2+]N(CC)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NNC(c2ccccc2)[NH2+]N1
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<SMILES>
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(CSc3nnnn3CCn3ccc(=O)c([O-])c3C)CSC12)c1nsc(N)n1
<SCAFFOLD>
[MASK]
<ANSWER>
N=C(C(=O)NC1C(=O)N2C=C(CSc3nnnn3CCn3ccc(=O)cc3)CSC12)c1ncsn1
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<SMILES>
CCOC(=O)c1ccoc1CSC(C)CC[NH3+]
<RANDOM_SMILES>
C(SC(CC[NH3+])C)c1occc1C(OCC)=O o1c(c(cc1)C(=O)OCC)CSC(CC[NH3+])C C(C)OC(=O)c1ccoc1CSC(CC[NH3+])C
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][S][C][Branch1][C][C][C][C][NH3+1]
<BRICS>
[4*]C(C)CC[NH3+] [11*]S[11*] [4*]CC [3*]O[3*]... |
<SMILES>
COc1ccc2oc(C(=O)OCC(=O)c3ccc(C(C)(C)C)cc3)c(C)c2c1
<RANDOM_SMILES>
o1c(C(=O)OCC(=O)c2ccc(cc2)C(C)(C)C)c(c2c1ccc(OC)c2)C O(c1cc2c(C)c(C(OCC(=O)c3ccc(cc3)C(C)(C)C)=O)oc2cc1)C CC(C)(C)c1ccc(C(=O)COC(c2c(C)c3c(ccc(OC)c3)o2)=O)cc1
<SELFIES>
[C][O][C][=C][C][=C][O][C][Branch2][Ring1][=N][C][=Branch1][C][=O][O][C]... |
<SMILES>
c1cc2ccc3c[nH][nH]c4ccc(c1)c2c34
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2ccc3c[nH][nH]c4ccc(c1)c2c34
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<SMILES>
CC1(C)OC(=O)c2c1ccnc2NCc1ccccc1Cn1cncn1
<RANDOM_SMILES>
n1(Cc2c(cccc2)CNc2nccc3c2C(=O)OC3(C)C)ncnc1 c12c(C(=O)OC1(C)C)c(ncc2)NCc1ccccc1Cn1cncn1 c1(CNc2c3C(=O)OC(c3ccn2)(C)C)c(cccc1)Cn1cncn1
<SELFIES>
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][=C][N][=C][Ring1][=Branch1][N][C][C]... |
<SMILES>
O=[N+]([O-])c1cc(I)c2sc(CBr)cc2c1
<RANDOM_SMILES>
c1(I)c2sc(cc2cc([N+]([O-])=O)c1)CBr c1c(c2sc(CBr)cc2cc1[N+]([O-])=O)I c12cc(sc2c(I)cc([N+]([O-])=O)c1)CBr
<SELFIES>
[O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][C][I][=C][S][C][Branch1][Ring1][C][Br][=C][C][Ring1][#Branch1][=C][Ring1][N]
<BRICS>
[14*]c1cc2... |
<SMILES>
CC(O)C(C)OC(C[NH3+])c1ccccc1C1CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CC2)cc1
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<SMILES>
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Br)c(C(F)(F)F)c3)cc2)c2ccccc2n1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [14*]c1cc([16*])c2ccccc2n1 [1*]C([6*])=O [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccc(Br)c([16*])c1 [5*]N[5*] [8*]C(F)(F)F [1*]C([1*])=O
|
<SMILES>
Cl[Si](Cl)(C12CCC(CC1)C2)C12CCC(CC1)C2
<RANDOM_SMILES>
C1CC2([Si](C34CC(CC3)CC4)(Cl)Cl)CCC1C2 C1CC2CCC1([Si](Cl)(C13CCC(CC1)C3)Cl)C2 C1C2([Si](Cl)(Cl)C34CC(CC4)CC3)CC(CC2)C1
<SELFIES>
[Cl][Si][Branch1][C][Cl][Branch1][=C][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][#Branch1][C][C][C][C][B... |
<SMILES>
COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CSc1nnc(-c2csc(C)c2C)n1C(C)C
<RANDOM_SMILES>
s1cc(c(C)c1C)-c1nnc(n1C(C)C)SCC(Nc1scc(c1C(=O)OC)-c1ccc(F)cc1)=O CC(C)n1c(nnc1-c1csc(C)c1C)SCC(Nc1scc(c1C(=O)OC)-c1ccc(F)cc1)=O CC(C)n1c(nnc1SCC(=O)Nc1scc(-c2ccc(cc2)F)c1C(OC)=O)-c1c(C)c(C)sc1
<SELFIES>
[C][O][C][=Branch1][C][=O]... |
<CANONICAL>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC[Si](OC)(OC)OC
<RANDOMIZED>
C(CCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCC[Si](OC)(OC)OC
|
<CANONICAL>
O=C(Cc1ccsc1)CC1CC[NH2+]CC1
<RANDOMIZED>
C1(CC[NH2+]CC1)CC(=O)Cc1ccsc1
|
<SMILES>
Cc1cc(Br)cc(NCCc2scnc2C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NCCc2cncs2)cc1
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<SMILES>
O=C(CCc1nc(-c2ccncc2)no1)NC1CCCCCC1CO
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1nc(-c2ccncc2)no1)NC1CCCCCC1
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<SMILES>
Cc1ccc(CCCC(=O)NC2CCCN(C=O)C2)cc1Nc1ccc(F)cn1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCN(C=O)C1 [16*]c1ccc(C)c([16*])c1 [5*]N[5*] [1*]C(=O)CCC[8*] [14*]c1ccc(F)cn1
|
<SMILES>
COc1ccc(Cl)cc1N1CCC(NC(=O)c2ccc(C)c(C)c2)C1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)cc1[16*] [16*]c1ccc(C)c(C)c1 [5*]N1CCC([15*])C1 [5*]N[5*] [1*]C([6*])=O [3*]OC
|
<SMILES>
CCCC=C(CC(C)C)ON
<BRICS>
[MASK]
<ANSWER>
[7*]C(CC(C)C)ON [7*]CCCC
|
<SMILES>
C[NH2+]C(CC1CCS(=O)(=O)C1)c1cc(F)cc(F)c1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCS(=O)(=O)C1 [4*]C([8*])C[8*] [5*][NH2+]C [16*]c1cc(F)cc(F)c1
|
<SMILES>
COC(=O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2NS(=O)(=O)c2cc3ccccc3o2)n1C
<RANDOM_SMILES>
c1cc2oc(S(Nc3c(NS(=O)(=O)c4n(c(C(=O)OC)cc4)C)ccc(Cl)c3)(=O)=O)cc2cc1 O=S(Nc1cc(Cl)ccc1NS(=O)(c1n(C)c(cc1)C(=O)OC)=O)(c1cc2c(o1)cccc2)=O O=S(Nc1c(NS(=O)(c2ccc(n2C)C(OC)=O)=O)ccc(Cl)c1)(=O)c1oc2c(c1)cccc2
<SELFIES>
[C][O][C][=Branc... |
<SMILES>
Cc1ccc(N2C(=O)C(=O)C(=C([O-])c3cccc([N+](=O)[O-])c3)C2c2ccccc2F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C(=O)N(c2ccccc2)C(c2ccccc2)C1=Cc1ccccc1
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<SMILES>
CCC12CCC3=C(CCc4cc(OC)ccc43)C1=CCC2=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC=C2C3=C(CCC12)c1ccccc1CC3
|
<CANONICAL>
CCC(C(=O)NC1COC1)c1ccccc1
<RANDOMIZED>
c1c(cccc1)C(CC)C(=O)NC1COC1
|
<CANONICAL>
O=C(CSc1ncccn1)NCCSCc1ccc(Cl)cc1
<RANDOMIZED>
N(CCSCc1ccc(cc1)Cl)C(CSc1ncccn1)=O
|
<SMILES>
Cc1ccc(-n2nc(-c3cccs3)cc2C(=O)N2CCN(c3ccccc3F)CC2)c(C)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1nc([14*])cc1[14*] [16*]c1ccc(C)cc1C [5*]N1CCN([5*])CC1 [14*]c1cccs1 [1*]C([6*])=O [16*]c1ccccc1F
|
<SMILES>
Cc1noc(C)c1C(C)CNC(=O)CC(O)c1ccc(Cl)cc1
<RANDOM_SMILES>
c1(C)c(c(on1)C)C(C)CNC(=O)CC(c1ccc(Cl)cc1)O Clc1ccc(cc1)C(O)CC(=O)NCC(c1c(C)onc1C)C Cc1noc(C)c1C(CNC(=O)CC(c1ccc(Cl)cc1)O)C
<SELFIES>
[C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][Branch1][C][O][... |
<CANONICAL>
NC(=O)c1c(Cl)c(-c2ccccc2)n2c1CN(C(=O)Nc1ccc(Oc3ccccc3)cc1)CC2
<RANDOMIZED>
c1cc(ccc1)Oc1ccc(cc1)NC(=O)N1Cc2n(CC1)c(-c1ccccc1)c(c2C(N)=O)Cl
|
<SMILES>
COc1ccc(C(N)=[NH2+])cc1CSc1nnc(SC)s1
<RANDOM_SMILES>
S(Cc1c(OC)ccc(c1)C(N)=[NH2+])c1sc(SC)nn1 C(c1cc(c(OC)cc1)CSc1sc(nn1)SC)(=[NH2+])N COc1c(cc(cc1)C(N)=[NH2+])CSc1sc(SC)nn1
<SELFIES>
[C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=NH2+1][C][=C][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][Ring1... |
<SMILES>
NC(=S)c1cccc(COC2CCCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(COC2CCCC2)cc1
|
<SMILES>
CCCCCCCCCn1cc(CCCc2ccccc2)[nH+]c1CCCC
<BRICS>
[MASK]
<ANSWER>
[8*]CCCCCCCCC [8*]CCC[8*] [16*]c1ccccc1 [9*]n1cc([14*])[nH+]c1[14*] [8*]CCCC
|
<SMILES>
CCC(=Cc1ccccc1O)CCC(O)C1=C(COC)CS(=O)(=O)C1CO
<SCAFFOLD>
[MASK]
<ANSWER>
O=S1(=O)CC=C(CCCC=Cc2ccccc2)C1
|
<SMILES>
CC(=O)NCC(=O)N1CC2C[NH+](Cc3cc(C(F)(F)F)ccc3F)CC2(CO)C1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [1*]C(C)=O [5*]N[5*] [8*]C(F)(F)F [4*]C[8*] [16*]c1ccc(F)c([16*])c1 [5*]N1CC2C[NH+]([5*])CC2([15*])C1 [1*]C(=O)C[4*]
|
<SMILES>
CCC1CCc2c(sc3ncn4nc(-c5ccc(F)cc5)nc4c23)C1
<RANDOM_SMILES>
C1(CC)Cc2sc3c(c2CC1)c1nc(nn1cn3)-c1ccc(cc1)F C1(CC)CCc2c(sc3c2c2n(cn3)nc(n2)-c2ccc(F)cc2)C1 c1(ccc(F)cc1)-c1nn2c(n1)c1c(nc2)sc2c1CCC(CC)C2
<SELFIES>
[C][C][C][C][C][C][=C][Branch2][Ring1][#C][S][C][N][=C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1]... |
<SMILES>
CCc1ccc(C(C)NC(=O)CC2CC[NH2+]C2)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [16*]c1ccc([16*])cc1 [5*]N[5*] [15*]C1CC[NH2+]C1 [8*]CC [4*]C([8*])C
|
<SMILES>
Cn1nccc1C(=O)Nc1nnc(-c2ccc(S(C)(=O)=O)cc2)o1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccnn1C [14*]c1nnc([14*])o1 [5*]N[5*] [1*]C([6*])=O [16*]c1ccc(S(C)(=O)=O)cc1
|
<CANONICAL>
CCOC(=O)c1[nH]cc(C2C(O[Si](C)(C)C(C)(C)C)CC(CO[Si](C)(C)C(C)(C)C)N2C(=O)OC(C)(C)C)c1NC(=[NH+]C(=O)c1ccccc1)SC
<RANDOMIZED>
C(C)(C)(C)[Si](OC1CC(CO[Si](C)(C(C)(C)C)C)N(C1c1c[nH]c(C(OCC)=O)c1NC(SC)=[NH+]C(=O)c1ccccc1)C(OC(C)(C)C)=O)(C)C
|
<CANONICAL>
COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(C)=NO)cc3)n2-c2ccccc2)cc(OC)c1OC
<RANDOMIZED>
COc1c(c(cc(-c2n(c(SCC(=O)Nc3ccc(C(C)=NO)cc3)nn2)-c2ccccc2)c1)OC)OC
|
<SMILES>
O=Cc1ccccc1OC(=O)CCCCCBr
<RANDOM_SMILES>
C(CC(Oc1c(C=O)cccc1)=O)CCCBr c1c(C=O)c(ccc1)OC(=O)CCCCCBr O=C(Oc1ccccc1C=O)CCCCCBr
<SELFIES>
[O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][Br]
<BRICS>
[16*]c1ccccc1C=O [3*]O[3*] [1*]C(=O)CCCCCBr
<SCAFFOLD>
c1ccccc1
<TAGS>
arom... |
<SMILES>
COC(=O)NC(C)c1cc(-c2sc(Oc3ccc(OC(C)C)cc3)nc2Cl)no1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Oc2ncc(-c3ccon3)s2)cc1
|
<SMILES>
CCOc1ccc(CCCNc2cccc(C)c2)c(OCC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCCNc2ccccc2)cc1
|
<CANONICAL>
Fc1ccccc1NC1(c2ccccc2)CC[NH+](Cc2ccccc2)CC1
<RANDOMIZED>
C1[NH+](Cc2ccccc2)CCC(Nc2ccccc2F)(C1)c1ccccc1
|
<CANONICAL>
CCOC(=O)c1c(C)cc2nc(CO)n(-c3ccc(OC)c(OC)c3)c(=O)c2c1C
<RANDOMIZED>
O(c1c(OC)ccc(-n2c(c3c(c(c(cc3nc2CO)C)C(=O)OCC)C)=O)c1)C
|
<SMILES>
CCc1nc2c(OC)cccn2c1C(=O)Nc1cccc2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cccc2ccccc12)c1cnc2ccccn12
|
<CANONICAL>
Cc1[nH]c(C(F)F)cc(=O)c1F
<RANDOMIZED>
Fc1c([nH]c(cc1=O)C(F)F)C
|
<CANONICAL>
CCOc1ccc(C(CCS)[NH2+]C)cc1C
<RANDOMIZED>
C(C(c1cc(C)c(OCC)cc1)[NH2+]C)CS
|
<SMILES>
CCC(=O)CCCOc1ccccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CC1CC(C)C(C(=O)Nc2ccc3c(c2)nc2n3CCCCC2)O1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N[5*] [16*]c1ccc2c(c1)nc1n2CCCCC1 [13*]C1OC(C)CC1C
|
<CANONICAL>
O=C(Nc1ccc(Br)c(F)c1)c1ccc(Br)nc1
<RANDOMIZED>
c1(cc(ccc1Br)NC(c1ccc(Br)nc1)=O)F
|
<SMILES>
COc1ccc(S(=O)(=O)c2cc(S(=O)(=O)c3ccc(C)cc3)cc(S(=O)(=O)c3ccc([O-])cc3)c2)cc1
<RANDOM_SMILES>
[O-]c1ccc(S(=O)(c2cc(S(=O)(c3ccc(C)cc3)=O)cc(c2)S(=O)(c2ccc(cc2)OC)=O)=O)cc1 COc1ccc(S(c2cc(S(=O)(c3ccc(cc3)C)=O)cc(S(c3ccc([O-])cc3)(=O)=O)c2)(=O)=O)cc1 c1(S(c2ccc([O-])cc2)(=O)=O)cc(S(=O)(=O)c2ccc(cc2)C)cc(c1)S(=O)... |
<SMILES>
Nc1cc(F)c(N2CCC(c3ccc(F)c(F)c3)CC2)c(F)c1
<RANDOM_SMILES>
C1C(CCN(c2c(F)cc(N)cc2F)C1)c1ccc(c(c1)F)F Fc1c(F)ccc(C2CCN(c3c(cc(N)cc3F)F)CC2)c1 Nc1cc(c(c(F)c1)N1CCC(CC1)c1ccc(c(c1)F)F)F
<SELFIES>
[N][C][=C][C][Branch1][C][F][=C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][... |
<SMILES>
Cc1cc2ccc1C(C)CCC(=O)Nc1ccc(OC(F)(F)F)c(c1)CN(C)C(=O)C2Nc1ccc2cc[nH]c(=O)c2c1
<BRICS>
[MASK]
<ANSWER>
[5*]NC1C(=O)N(C)Cc2cc(ccc2[16*])NC(=O)CCC(C)c2ccc1cc2C [3*]OC(F)(F)F [16*]c1ccc2cc[nH]c(=O)c2c1
|
<SMILES>
O=C(c1ccc(N2CCCCC2)c([N+](=O)[O-])c1)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccc(N2CCCCC2)cc1)N1CCN(c2ccccc2)CC1
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<SMILES>
CCOc1ccc(C(=O)NC(C(=O)Nc2cc(C)nn2C)C(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)c1ccccc1)Nc1ccn[nH]1
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<SMILES>
COc1cc(F)c(CN(C)C(=O)C(=O)[O-])cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CCOC(=O)CC[NH2+]C(C)C(=O)NC(C)CC
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [4*]CC [3*]O[3*] [5*]N[5*] [1*]C(=O)CC[4*] [4*]C(C)CC [5*][NH2+][5*]
|
<CANONICAL>
O=C(Nc1ccc(S(=O)(=O)[O-])cc1)Nc1cc(Br)c[nH]c1=O
<RANDOMIZED>
S(=O)(=O)(c1ccc(NC(=O)Nc2c([nH]cc(Br)c2)=O)cc1)[O-]
|
<SMILES>
Cc1c(NC(=O)COC(=O)CCCC(=O)Nc2ccc(Oc3ccc(Br)cc3)cc2)ccc(Br)c1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Br)c(Cl)c1C [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccc(Br)cc1 [5*]N[5*] [1*]C(=O)CCCC([1*])=O [1*]C(=O)C[4*]
|
<SMILES>
C#CC([NH3+])c1c2ccccc2cc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[8*]C([NH3+])C#C [16*]c1c2ccccc2cc2ccccc12
|
<SMILES>
O=C(N=Cc1ccsc1)OCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)N=Cc1ccsc1 [4*]C[8*] [3*]O[3*] [16*]c1ccccc1
|
<SMILES>
CC(O)CN(C)c1nccc(C#N)c1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CC(C)O [5*]N([5*])C [14*]c1nccc(C#N)c1[N+](=O)[O-]
|
<SMILES>
CCc1ccccc1NCCC(=O)Nc1cccc(Cl)c1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(Cl)c1Cl [16*]c1ccccc1[16*] [5*]N[5*] [1*]C(=O)CC[4*] [8*]CC
|
<SMILES>
N#Cc1ccc(-n2sc3ccccc3c2=O)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1sc2ccccc2c1=O [16*]c1ccc(C#N)cc1F
|
<CANONICAL>
Cn1cc(-c2cc3cnc(Nc4ccc(C(=O)N5CC(F)(F)C5)cc4Cl)cc3[nH]2)cn1
<RANDOMIZED>
c1(Nc2c(cc(cc2)C(=O)N2CC(F)(C2)F)Cl)cc2c(cn1)cc(-c1cnn(C)c1)[nH]2
|
<SMILES>
Cc1cc(NC(=O)Cn2c(=O)oc3ccccc32)c2ccccc2n1
<RANDOM_SMILES>
c1cc2c(cc1)nc(C)cc2NC(Cn1c(oc2c1cccc2)=O)=O c1(oc2ccccc2n1CC(=O)Nc1c2c(nc(c1)C)cccc2)=O n1(CC(=O)Nc2c3c(nc(C)c2)cccc3)c(=O)oc2ccccc12
<SELFIES>
[C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][... |
<SMILES>
COc1cccc(NC(N)=[NH+]C2CC(OC)C2(C)C)c1
<RANDOM_SMILES>
CC1(C(CC1OC)[NH+]=C(Nc1cccc(c1)OC)N)C O(c1cc(ccc1)NC(=[NH+]C1CC(OC)C1(C)C)N)C C1(C(OC)CC1[NH+]=C(Nc1cc(ccc1)OC)N)(C)C
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][Branch1][C][N][=NH1+1][C][C][C][Branch1][Ring1][O][C][C][Ring1][=Branch... |
<SMILES>
CCCC[Sn](CCCC)(CCCC)SC(=S)N(CC)CC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCNc1ccc(C)cc1C(=O)Nc1ccc(F)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
CC1CCCN(c2ccc(C(=O)[O-])c(C(F)(F)F)c2)CC1
<RANDOM_SMILES>
C1CCC(C)CCN1c1ccc(c(c1)C(F)(F)F)C([O-])=O c1(ccc(C(=O)[O-])c(C(F)(F)F)c1)N1CCCC(CC1)C c1c(C(=O)[O-])c(cc(c1)N1CCCC(CC1)C)C(F)(F)F
<SELFIES>
[C][C][C][C][C][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Bran... |
<SMILES>
CCC(CO)(CO)CN1C(=O)NCC1C
<BRICS>
[MASK]
<ANSWER>
[10*]N1C(=O)NCC1C [8*]CC(CC)(CO)CO
|
<SMILES>
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(S(=O)(=O)Nc3ccc(C)c(C)c3)cc2)c2cc(Cl)ccc2Cl)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1
|
<SMILES>
O=C(C[NH+]1CCOCC1)N1CCN(C(=O)NCC2CCSC2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH+]1CCOCC1)N1CCN(C(=O)NCC2CCSC2)CC1
|
<SMILES>
C[NH+]1CC2(CCN(C(=[NH2+])C3CC3)C2)C1
<RANDOM_SMILES>
C1C2(C[NH+](C)C2)CCN1C(=[NH2+])C1CC1 C1C2(C[NH+]1C)CN(CC2)C(=[NH2+])C1CC1 C1C(C(N2CCC3(C2)C[NH+](C3)C)=[NH2+])C1
<SELFIES>
[C][NH1+1][C][C][Branch2][Ring1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=NH2+1][C][C][C][Ring1][Ring1][C][Ring1][#Branch2][C... |
<SMILES>
C[NH+](C)CCN1CCN(c2cc(N)cc(F)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[4*] [5*]N1CCN([5*])CC1 [16*]c1cc(N)cc(F)c1 [5*][NH+](C)C
|
<CANONICAL>
CC[NH+]1CCCC1CNC(NCc1nnc(C)n1C)=[NH+]Cc1ccccc1C
<RANDOMIZED>
c1c(C[NH+]=C(NCc2n(C)c(nn2)C)NCC2[NH+](CC)CCC2)c(C)ccc1
|
<CANONICAL>
Cn1cnnc1CNC(=O)Nc1cccc(COCc2ccco2)c1
<RANDOMIZED>
c1(NC(NCc2n(C)cnn2)=O)cccc(COCc2ccco2)c1
|
<SMILES>
CC(C)(F)C([NH3+])Cc1cccc(O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<CANONICAL>
O=C(OCc1ccc(Cl)nc1)C1CCCCN1S(=O)(=O)c1ccccc1
<RANDOMIZED>
c1cc(Cl)ncc1COC(=O)C1N(S(=O)(c2ccccc2)=O)CCCC1
|
<CANONICAL>
COc1ccccc1NC(CC(=O)c1ccccc1)C(=O)c1ccccc1
<RANDOMIZED>
c1cc(C(CC(Nc2c(cccc2)OC)C(c2ccccc2)=O)=O)ccc1
|
<SMILES>
O=C(NC1CC1)c1noc(CC2CCC[NH2+]2)n1
<RANDOM_SMILES>
C1CC[NH2+]C1Cc1onc(C(=O)NC2CC2)n1 C1CC1NC(c1nc(CC2[NH2+]CCC2)on1)=O n1oc(CC2[NH2+]CCC2)nc1C(=O)NC1CC1
<SELFIES>
[O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=N][O][C][Branch1][=Branch2][C][C][C][C][C][NH2+1][Ring1][Branch1][=N][Ring1][O]
<BRICS>
... |
<SMILES>
CCOc1c(N)cccc1C(=O)NC1CC(C)C1
<RANDOM_SMILES>
C1C(NC(=O)c2cccc(N)c2OCC)CC1C Nc1c(OCC)c(ccc1)C(=O)NC1CC(C)C1 O=C(c1c(c(ccc1)N)OCC)NC1CC(C1)C
<SELFIES>
[C][C][O][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][Ring1][Branch1]
<BRICS>
[16*]c1cccc(N)c1[16*... |
<SMILES>
COc1ccc(C2CCCN2C(=O)C=Cc2ccccc2OC(F)F)cc1
<RANDOM_SMILES>
O(C)c1ccc(C2CCCN2C(C=Cc2c(cccc2)OC(F)F)=O)cc1 O(c1ccccc1C=CC(N1CCCC1c1ccc(cc1)OC)=O)C(F)F C1C(N(CC1)C(=O)C=Cc1c(OC(F)F)cccc1)c1ccc(OC)cc1
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=... |
<SMILES>
C[NH+]1CCC(C[NH2+]C(c2ccc(Cl)cc2)C2CC2)CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [4*]C([8*])[8*] [4*]C[8*] [15*]C1CC[NH+](C)CC1 [5*][NH2+][5*] [16*]c1ccc(Cl)cc1
|
<SMILES>
CCN(CC)C(=O)c1cccc(NC(=O)c2csc(-c3ccc(Cl)cc3)n2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1csc(-c2ccccc2)n1
|
<CANONICAL>
COc1ccc([N+](=O)[O-])cc1NC(=O)Cc1ccc(Cl)s1
<RANDOMIZED>
Clc1sc(CC(=O)Nc2cc([N+]([O-])=O)ccc2OC)cc1
|
<SMILES>
CCCCN(CCC(=O)Nc1ccccc1Br)C(C)=O
<BRICS>
[MASK]
<ANSWER>
[1*]C(C)=O [5*]N[5*] [1*]C(=O)CC[4*] [16*]c1ccccc1Br [5*]N([5*])[5*] [4*]CCCC
|
<CANONICAL>
COc1ccc(C2C(c3cccc4ccccc34)=C(O)C(=O)N2c2ccc(C(=O)OCC(C)C)cc2)c(OC)c1
<RANDOMIZED>
c1cc(ccc1C(OCC(C)C)=O)N1C(C(c2c3c(cccc3)ccc2)=C(O)C1=O)c1ccc(cc1OC)OC
|
<SMILES>
COC1CC(Nc2cnn(CC(F)(F)F)c(=O)c2Br)C1
<BRICS>
[MASK]
<ANSWER>
[8*]CC(F)(F)F [9*]n1ncc([16*])c(Br)c1=O [5*]N[5*] [15*]C1CC([15*])C1 [3*]OC
|
<CANONICAL>
CC(=O)NC(C[Si](C)(C)C)C(=O)[O-]
<RANDOMIZED>
C([O-])(=O)C(NC(C)=O)C[Si](C)(C)C
|
<SMILES>
O=C([O-])C1OCN([O-])C1c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2COCN2)cc1
|
<SMILES>
CCOc1cc(Sc2nnc(-c3ccccc3C)o2)ccc1[N+](=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Sc2nnc(-c3ccccc3)o2)cc1
|
<CANONICAL>
Fc1ccc2c(c1)C1(CC[NH+](CC3CCC4CCCC(C3)O4)CC1)CN2
<RANDOMIZED>
O1C2CCCC1CCC(C[NH+]1CCC3(CNc4c3cc(F)cc4)CC1)C2
|
<CANONICAL>
CC1CSCC[NH+]1Cc1nc(=O)n(C)[nH]1
<RANDOMIZED>
O=c1n([nH]c(C[NH+]2CCSCC2C)n1)C
|
<CANONICAL>
CCCCCCCCCCCCCCCCCC([NH3+])C(CC)[Si](OC)(OC)OC
<RANDOMIZED>
C(CCCCCCCCCCCCCC)CCC([NH3+])C([Si](OC)(OC)OC)CC
|
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