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<CANONICAL>
CCC(C[NH3+])Sc1cc(C)c(OC)cc1C
<RANDOMIZED>
S(c1cc(C)c(OC)cc1C)C(C[NH3+])CC
|
<SMILES>
N#CCCCCSc1nnc(-c2ccccc2Cl)n1C1CCCC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCCC1 [11*]S[11*] [9*]n1c([14*])nnc1[14*] [16*]c1ccccc1Cl [4*]CCCCC#N
|
<CANONICAL>
CC1=Nc2c(c(=O)[nH]n2C(C)C)C(c2ccc(O)c(Cl)c2)S1
<RANDOMIZED>
Oc1c(Cl)cc(cc1)C1SC(=Nc2c1c(=O)[nH]n2C(C)C)C
|
<SMILES>
Cc1cnc(Nc2ccc(CCCl)cc2)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2ncccn2)cc1
|
<CANONICAL>
CC(C)C[NH2+]CC1CCC[NH+](CC(=O)NC2CC2)C1
<RANDOMIZED>
C1CC1NC(C[NH+]1CC(C[NH2+]CC(C)C)CCC1)=O
|
<SMILES>
CCCCCC(NC(=O)C(NC(=O)NC(C(C)=O)C(C)C)C(C)C)C(=O)NC(C=CC(C)=O)C(C)C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C(C)C [4*]C(C[7*])C(C)C [4*]C(C(C)=O)C(C)C [5*]N[5*] [7*]CC(C)=O [1*]C(=O)C([4*])CCCCC [1*]C([1*])=O
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<CANONICAL>
CCOC(C(=O)c1cccnc1)C1CCCCC1
<RANDOMIZED>
c1cc(C(C(OCC)C2CCCCC2)=O)cnc1
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<SMILES>
Cc1cc(F)ccc1-c1c(-c2ccc(F)cc2)nc(-c2ccc(-c3ccccc3)cc2)c[n+]1C
<RANDOM_SMILES>
c1cc(ccc1-c1ccccc1)-c1c[n+](C)c(-c2ccc(cc2C)F)c(-c2ccc(F)cc2)n1 c1(ccc(cc1)-c1c[n+](C)c(-c2ccc(cc2C)F)c(n1)-c1ccc(F)cc1)-c1ccccc1 c1(-c2ccc(cc2)F)c(-c2ccc(cc2C)F)[n+](C)cc(n1)-c1ccc(cc1)-c1ccccc1
<SELFIES>
[C][C][=C][C][Branch1][C... |
<SMILES>
C[NH+]1CCC(c2ccccc2C(=O)C#N)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CC[NH2+]C2)cc1
|
<CANONICAL>
CC1CN(C(=O)CNc2ccc(Cl)c(C(N)=O)c2)CCO1
<RANDOMIZED>
c1(C(N)=O)cc(ccc1Cl)NCC(N1CCOC(C1)C)=O
|
<SMILES>
COc1cc(OC)c(Cl)c(-c2cc3cnc(C)cc3c(N3CC(C)(C)C3)n2)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cc3cnccc3c(N3CCC3)n2)cc1
|
<CANONICAL>
CC(C)(C)OC(=O)NC1CCCCN1c1ncc(C(F)(F)F)cc1Cl
<RANDOMIZED>
C1CC(N(CC1)c1c(Cl)cc(C(F)(F)F)cn1)NC(OC(C)(C)C)=O
|
<SMILES>
CCCC[NH2+]C(C(C)C)C(O)c1ccc(Cl)c(C)c1
<RANDOM_SMILES>
C(C[NH2+]C(C(C)C)C(c1cc(c(Cl)cc1)C)O)CC CCCC[NH2+]C(C(C)C)C(O)c1cc(C)c(Cl)cc1 Clc1c(cc(cc1)C(O)C([NH2+]CCCC)C(C)C)C
<SELFIES>
[C][C][C][C][NH2+1][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C]... |
<SMILES>
CC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CCCNC(=O)OCc3ccccc3)CC2)c1
<RANDOM_SMILES>
C(OC(NCCCC(=O)N1CCN(S(=O)(=O)c2cc(C(=O)C)ccc2)CC1)=O)c1ccccc1 O=S(N1CCN(C(=O)CCCNC(=O)OCc2ccccc2)CC1)(c1cc(ccc1)C(=O)C)=O N(CCCC(N1CCN(S(c2cccc(C(C)=O)c2)(=O)=O)CC1)=O)C(=O)OCc1ccccc1
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][... |
<SMILES>
CC(C)COC(=O)COc1ccc(N2N=C(C(N)=O)SC2C2CC[NH2+]CC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=NN(c2ccccc2)C(C2CC[NH2+]CC2)S1
|
<SMILES>
Cc1nc2ncccn2c1C(=O)NCC1CN(C)C(=O)CO1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1COC(CNC(=O)c2cnc3ncccn23)CN1
|
<SMILES>
CN(C)C(=O)c1cc(Cl)cc(CC[NH+]2CCC(Cc3cc(F)ccc3Br)CC2)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [5*][NH+]1CCC([15*])CC1 [16*]c1cc(F)ccc1Br [16*]c1cc([16*])cc(Cl)c1 [8*]C[8*] [1*]C([6*])=O [5*]N(C)C
|
<SMILES>
CC[NH2+]C(C1CCC(C)CC1)C(C)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<CANONICAL>
CC(Oc1ccc(Cl)cc1Cl)C(=O)Nc1ccc(N2CCCCC2)c(F)c1
<RANDOMIZED>
N(c1ccc(c(F)c1)N1CCCCC1)C(=O)C(Oc1ccc(Cl)cc1Cl)C
|
<SMILES>
Cc1cc(NC(=O)C2CCN(C)C(=O)C2)n(-c2ccccc2F)n1
<RANDOM_SMILES>
n1(c(cc(C)n1)NC(=O)C1CC(N(C)CC1)=O)-c1c(cccc1)F c1cccc(F)c1-n1nc(C)cc1NC(=O)C1CC(=O)N(C)CC1 n1n(-c2c(F)cccc2)c(cc1C)NC(C1CC(N(C)CC1)=O)=O
<SELFIES>
[C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][C][C][C][=Branch1][... |
<SMILES>
Cc1cccc(Nc2nc(C(C)(C)C)cs2)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1cccc(C)c1 [8*]C(C)(C)C [14*]c1csc([14*])n1
|
<CANONICAL>
CCCNC(=O)C(Cl)c1ccc(OC(F)F)c(OCC)c1
<RANDOMIZED>
O(C(F)F)c1ccc(cc1OCC)C(C(=O)NCCC)Cl
|
<SMILES>
C=CCOC(=O)NNc1ccn(C2OC(CO)C(OP(OCC=C)N(C(C)C)C(C)C)C2O[Si](C)(C)C(C)(C)C)c(=O)n1
<RANDOM_SMILES>
CC([Si](C)(OC1C(OC(CO)C1OP(N(C(C)C)C(C)C)OCC=C)n1c(nc(cc1)NNC(=O)OCC=C)=O)C)(C)C CC(C)N(P(OC1C(C(n2ccc(NNC(=O)OCC=C)nc2=O)OC1CO)O[Si](C(C)(C)C)(C)C)OCC=C)C(C)C [Si](C(C)(C)C)(C)(OC1C(OC(C1OP(N(C(C)C)C(C)C)OCC=C)C... |
<CANONICAL>
COc1cccc(CN2CC3(CCN(C(=O)c4ccc(N)nc4)CC3)CC2=O)c1
<RANDOMIZED>
O=C1CC2(CN1Cc1cc(OC)ccc1)CCN(C(=O)c1ccc(N)nc1)CC2
|
<CANONICAL>
CCn1ccnc1C([NH3+])C(C)(C)N1CCCC1
<RANDOMIZED>
c1nc(n(CC)c1)C([NH3+])C(C)(N1CCCC1)C
|
<SMILES>
CCNc1nc(NC2(C)CCOC2)nc(OC(C)C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ncnc(NC2CCOC2)n1
|
<SMILES>
C[NH+](CC(=O)NC(=O)NC1CCCCC1)CC(=O)Nc1ccc(Br)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C[NH2+]CC(=O)Nc1ccccn1)NC(=O)NC1CCCCC1
|
<SMILES>
COCC1C(O)C(C)C=C(C)CC12OC(C)CC(C)O2
<BRICS>
[MASK]
<ANSWER>
[15*]C1C(O)C(C)C=C(C)CC12OC(C)CC(C)O2 [4*]C[8*] [3*]OC
|
<SMILES>
C=CCSSN(SSCC=C)C(=O)c1nnc(C(=O)N(SSCC=C)SSCC=C)s1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [4*]CC=C [14*]c1nnc([14*])s1 [5*]N(SS[11*])SS[11*]
|
<SMILES>
CC(NC(=O)NC1CCC[NH2+]C1)C1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCC1CCCCC1)NC1CCC[NH2+]C1
|
<SMILES>
COc1ccccc1NC(=O)COC(=O)c1cc(S(N)(=O)=O)ccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1ccccc1)Nc1ccccc1
|
<SMILES>
Cc1cc(C)c(C(=O)NCC(=O)N2CCc3ccccc3C2)cc1C
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCc2ccccc2C1 [5*]N[5*] [1*]C([6*])=O [1*]C(=O)C[4*] [16*]c1cc(C)c(C)cc1C
|
<SMILES>
Nc1c(F)c(NCCOc2ccc(Cl)cc2)c2c3c1c(=O)c(C(=O)[O-])cn3C1(CCCC1)CO2
<RANDOM_SMILES>
c12n3cc(c(c2c(c(c(c1OCC31CCCC1)NCCOc1ccc(cc1)Cl)F)N)=O)C([O-])=O Fc1c(c2c(c(cn3c2c(c1NCCOc1ccc(Cl)cc1)OCC13CCCC1)C(=O)[O-])=O)N Fc1c(c2c(=O)c(C(=O)[O-])cn3C4(CCCC4)COc(c1NCCOc1ccc(Cl)cc1)c23)N
<SELFIES>
[N][C][=C][Branch1][C][F... |
<SMILES>
CC(C)(C(=O)NC1CCCN(S(=O)(=O)c2cccs2)C1)C1CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CC1CCCC1)NC1CCCN(S(=O)(=O)c2cccs2)C1
|
<SMILES>
CCCc1ccc(-c2ccc(C(=O)C=Cc3ccc(OCCCCCOC(=O)c4cc(N)cc(N)c4)cc3)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc(N)cc(N)c1 [8*]CCC [16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CCCCC[4*] [6*]C(=O)C[7*] [1*]C([6*])=O [7*]C[8*]
|
<SMILES>
CC(C(=O)C(CC1CC[NH2+]CC1)C(O)c1ccccc1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1 [8*]CC(C(=O)C([8*])C)C([8*])O [15*]C1CC[NH2+]CC1
|
<SMILES>
O=C(NCCCn1ccc2ccccc21)c1cnc(N2CCCCC2)nc1-c1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCCn1ccc2ccccc21)c1cnc(N2CCCCC2)nc1-c1cccnc1
|
<SMILES>
O=Cc1cc([S-])c2sccc2c1O
<BRICS>
[MASK]
<ANSWER>
O=Cc1cc([S-])c2sccc2c1O
|
<CANONICAL>
Cc1cc(C(=O)Nc2c(F)cccc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)NC(C)C(=O)Nc2cc(NC(=O)c3ccccc3F)ccc2F)CC1
<RANDOMIZED>
N(C(=O)C(C)NC(=O)C1CC[NH+](CC1)CC(Nc1c(cc(cc1)C(=O)Nc1c(cccc1F)F)C)=O)c1cc(ccc1F)NC(c1ccccc1F)=O
|
<CANONICAL>
CCCCC1[NH2+]CCc2cccc(OC)c21
<RANDOMIZED>
c12cccc(OC)c2C(CCCC)[NH2+]CC1
|
<SMILES>
COc1cc(C=CC2OCCO2)ccc1OCc1nc(-c2ccccc2)oc1C
<RANDOM_SMILES>
C(Oc1ccc(cc1OC)C=CC1OCCO1)c1c(C)oc(-c2ccccc2)n1 c1(-c2ccccc2)oc(c(COc2ccc(C=CC3OCCO3)cc2OC)n1)C C1OC(OC1)C=Cc1ccc(c(c1)OC)OCc1nc(oc1C)-c1ccccc1
<SELFIES>
[C][O][C][=C][C][Branch1][#Branch2][C][=C][C][O][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][=N... |
<SMILES>
O=C(c1ccc(F)cc1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccco1)C1CC1
<RANDOM_SMILES>
c1c2c(-n3cccc3C(N2C(=O)CN(C2CC2)C(=O)c2ccc(F)cc2)c2ccco2)ccc1 C1C(N(C(c2ccc(F)cc2)=O)CC(=O)N2c3ccccc3-n3cccc3C2c2occc2)C1 O=C(N(C1CC1)CC(=O)N1c2c(cccc2)-n2c(C1c1ccco1)ccc2)c1ccc(F)cc1
<SELFIES>
[O][=C][Branch1][N][C][=C][C][=C][Branch... |
<CANONICAL>
CC(C)Nc1ncc2c(n1)N(C1CCC(O)(C(=O)[O-])CC1)C(Nc1c(F)cc(F)cc1F)N2
<RANDOMIZED>
c1(F)cc(c(NC2Nc3c(N2C2CCC(O)(C([O-])=O)CC2)nc(nc3)NC(C)C)c(c1)F)F
|
<SMILES>
COC(=O)c1cc(N2CC(=O)NC(=O)C2(C)C)ccc1N
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N1CC(=O)NC(=O)C1(C)C [3*]OC [16*]c1ccc(N)c([16*])c1
|
<CANONICAL>
CCn1ncc2c(NC3CCOCC3)c(C(=O)NCCc3c(F)cccc3F)c[nH+]c21
<RANDOMIZED>
n1(ncc2c1[nH+]cc(c2NC1CCOCC1)C(=O)NCCc1c(F)cccc1F)CC
|
<CANONICAL>
COC(=O)C1=C(C)N=c2sc(=Cc3ccc(F)cc3)c(=O)n2C1c1cc(OC)c(OC)c(OC)c1
<RANDOMIZED>
c1cc(C=c2c(n3C(C(C(=O)OC)=C(C)N=c3s2)c2cc(c(OC)c(c2)OC)OC)=O)ccc1F
|
<SMILES>
COc1cccc(OC)c1C(O)C1CC2CCC1C2
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC2CCC1C2 [8*]C([8*])O [3*]OC [16*]c1cccc([16*])c1[16*]
|
<SMILES>
Cc1cc(C(=O)Cn2cnc3sccc3c2=O)c(C)n1-c1nccs1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cnc2sccc2c1=O)c1ccn(-c2nccs2)c1
|
<CANONICAL>
CSCCn1c(=NC(=O)c2ccccc2)sc2cc(F)ccc21
<RANDOMIZED>
c1c(cccc1)C(N=c1sc2cc(F)ccc2n1CCSC)=O
|
<CANONICAL>
Cc1c(NC(=O)C(NC(=O)Nc2ccccc2)C(C)C)cccc1[N+](=O)[O-]
<RANDOMIZED>
O=[N+]([O-])c1cccc(c1C)NC(C(C(C)C)NC(Nc1ccccc1)=O)=O
|
<CANONICAL>
Cc1ccc(C(=O)NS)cc1C
<RANDOMIZED>
O=C(NS)c1ccc(c(C)c1)C
|
<SMILES>
Cc1cn(C2CC(O)C(COS(=O)(=O)[O-])O2)c(=O)[nH]c1=O
<RANDOM_SMILES>
C1(OC(n2cc(C)c([nH]c2=O)=O)CC1O)COS([O-])(=O)=O c1(c(C)cn(c(=O)[nH]1)C1CC(C(COS(=O)(=O)[O-])O1)O)=O c1(=O)[nH]c(n(C2CC(C(COS(=O)([O-])=O)O2)O)cc1C)=O
<SELFIES>
[C][C][=C][N][Branch2][Ring1][#Branch1][C][C][C][Branch1][C][O][C][Branch1][O][C][O]... |
<SMILES>
CC(C)N1C(=O)NC2C[NH+](Cc3ncc(-c4cccc(Cl)c4)o3)CCC21
<RANDOM_SMILES>
c1(cccc(c1)Cl)-c1cnc(C[NH+]2CC3C(CC2)N(C(=O)N3)C(C)C)o1 C(c1ncc(-c2cc(Cl)ccc2)o1)[NH+]1CCC2C(NC(=O)N2C(C)C)C1 c1(cc(-c2oc(C[NH+]3CC4NC(N(C(C)C)C4CC3)=O)nc2)ccc1)Cl
<SELFIES>
[C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][NH1+1][Branc... |
<SMILES>
Cc1ncccc1C(NN)c1ccc2cccnc2c1
<RANDOM_SMILES>
c1(C)c(cccn1)C(c1cc2ncccc2cc1)NN n1cccc(C(NN)c2cc3c(cc2)cccn3)c1C n1c2c(ccc1)ccc(c2)C(NN)c1c(nccc1)C
<SELFIES>
[C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][N][N][C][=C][C][=C][C][=C][C][=N][C][Ring1][=Branch1][=C][Ring1][#Branch2]
<BRICS>
[16*]c1... |
<SMILES>
NC(=O)C1CCCCN1S(=O)(=O)c1cccc(C(=O)Nc2ccc3c(c2)OCCCO3)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCCCO2 [6*]C(N)=O [5*]N1CCCCC1[13*] [5*]N[5*] [12*]S(=O)(=O)c1cccc([16*])c1 [1*]C([6*])=O
|
<SMILES>
CCOC1CC(CC(Cc2ccc(C)c(C)c2)[NH2+]C)C1
<RANDOM_SMILES>
CCOC1CC(C1)CC(Cc1ccc(C)c(c1)C)[NH2+]C c1(ccc(C)c(c1)C)CC(CC1CC(OCC)C1)[NH2+]C c1c(cc(c(C)c1)C)CC(CC1CC(OCC)C1)[NH2+]C
<SELFIES>
[C][C][O][C][C][C][Branch2][Ring1][=Branch1][C][C][Branch1][S][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Br... |
<CANONICAL>
CCOC(=O)C[NH+]1CCOCCOCC[NH+](CC(=O)OCC)Cc2ccccc2OCCOc2ccccc2C1
<RANDOMIZED>
C(=O)(OCC)C[NH+]1CCOCCOCC[NH+](Cc2ccccc2OCCOc2c(C1)cccc2)CC(OCC)=O
|
<SMILES>
CC(C)n1nnnc1Sc1ccc([N+](=O)[O-])c(OC(F)F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Sc2nnn[nH]2)cc1
|
<SMILES>
Cc1cc(C(=O)Oc2c(F)c(F)cc(F)c2F)cc(C(=O)Oc2c(F)c(F)cc(F)c2F)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [3*]O[3*] [16*]c1cc([16*])cc(C)c1 [16*]c1c(F)c(F)cc(F)c1F
|
<CANONICAL>
CC(C)C1(OC(=O)C23CC4CC(CC(C4)C2)C3)CC2CCC1C2
<RANDOMIZED>
CC(C)C1(CC2CC1CC2)OC(C12CC3CC(CC(C2)C3)C1)=O
|
<SMILES>
CN(CC1(CO)CC1)C(=O)NC1CCC2CCCC2C1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [15*]C1([15*])CC1 [15*]C1CCC2CCCC2C1 [5*]N[5*] [4*]C[8*] [5*]N([5*])C [1*]C([1*])=O
|
<SMILES>
O=S(=O)(Nc1cc(F)cc(Cl)c1)c1cc(F)ccc1CO
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [12*]S(=O)(=O)c1cc(F)ccc1[16*] [16*]c1cc(F)cc(Cl)c1 [8*]CO
|
<SMILES>
CC[NH2+]CCc1nnc(C2CCC(F)(F)CC2)s1
<RANDOM_SMILES>
C1CC(F)(CCC1c1nnc(CC[NH2+]CC)s1)F s1c(CC[NH2+]CC)nnc1C1CCC(CC1)(F)F n1nc(sc1C1CCC(F)(F)CC1)CC[NH2+]CC
<SELFIES>
[C][C][NH2+1][C][C][C][=N][N][=C][Branch1][#C][C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][S][Ring1][=N]
<BRICS>
[4*]CC[8*] [... |
<SMILES>
CC=C(C)c1c(-c2ccccc2)ncn1C1CCC[NH2+]C1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cnc([14*])c1[14*] [16*]c1ccccc1 [15*]C1CCC[NH2+]C1 [7*]CC [7*]C([8*])C
|
<SMILES>
CC1[NH2+]CCN(c2ccccn2)C1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CC[NH2+]CC2)nc1
|
<SMILES>
CC(C)(C)C(=O)N1CCC(C[NH3+])CC1(C)C
<RANDOM_SMILES>
CC1(CC(C[NH3+])CCN1C(=O)C(C)(C)C)C CC(C)(C(=O)N1CCC(CC1(C)C)C[NH3+])C O=C(N1CCC(CC1(C)C)C[NH3+])C(C)(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][NH3+1][C][C][Ring1][Branch2][Branch1][C][C][C]
<BRICS... |
<SMILES>
CC(C)C[NH2+]Cc1cccn1CC1CCC(C)O1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccn(CC2CCCO2)c1
|
<SMILES>
Cn1cnn(C[NH+]2CCCN(c3ccc(C(F)(F)F)cn3)CC2)c1=S
<RANDOM_SMILES>
n1cc(ccc1N1CCC[NH+](CC1)Cn1c(n(C)cn1)=S)C(F)(F)F C(c1ccc(nc1)N1CC[NH+](Cn2c(n(cn2)C)=S)CCC1)(F)(F)F S=c1n(cnn1C[NH+]1CCCN(c2ccc(cn2)C(F)(F)F)CC1)C
<SELFIES>
[C][N][C][=N][N][Branch2][Ring1][S][C][NH1+1][C][C][C][N][Branch2][Ring1][Ring1][C][=C][... |
<SMILES>
Cc1cn(CC=CCP(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)c(=O)[nH]c1=O
<RANDOM_SMILES>
c1(=O)[nH]c(=O)c(C)cn1CC=CCP(OCOC(C(C)(C)C)=O)(OCOC(=O)C(C)(C)C)=O O=c1c(cn(c([nH]1)=O)CC=CCP(OCOC(C(C)(C)C)=O)(=O)OCOC(C(C)(C)C)=O)C C(C=CCn1c([nH]c(=O)c(C)c1)=O)P(OCOC(C(C)(C)C)=O)(=O)OCOC(=O)C(C)(C)C
<SELFIES>
[C][C][=C][N][... |
<SMILES>
[NH3+]C(COC1(C(=O)[O-])CCCCCC1)Cc1ccccc1
<RANDOM_SMILES>
[NH3+]C(Cc1ccccc1)COC1(C(=O)[O-])CCCCCC1 C1CCCCCC1(OCC([NH3+])Cc1ccccc1)C(=O)[O-] c1cccc(CC(COC2(CCCCCC2)C([O-])=O)[NH3+])c1
<SELFIES>
[NH3+1][C][Branch2][Ring1][Ring1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][C][C][C][C][C][Ring1][#Bra... |
<SMILES>
CCOc1ccc(C2=C(O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(OCC)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(Cl)c1 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [10*]N1C(=O)C(O)=C(c2ccc([16*])cc2)C1[13*]
|
<CANONICAL>
COc1cccc(N2CCn3ccnc3C2)c1C(C)[NH3+]
<RANDOMIZED>
C(C)([NH3+])c1c(N2Cc3nccn3CC2)cccc1OC
|
<SMILES>
Cc1cccc(OCC(=O)N2CCc3[nH]nc(-c4ccccc4)c3C2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)N1CCc2[nH]nc(-c3ccccc3)c2C1
|
<SMILES>
O=C(Cc1csc(-c2ccco2)n1)Nc1nc(-c2ccc(F)c(F)c2)cs1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1csc(-c2ccco2)n1)Nc1nc(-c2ccccc2)cs1
|
<CANONICAL>
CCC(=O)Nc1ccc(S(=O)(=O)NCCC(O)c2cccc3ccccc23)c(C)c1
<RANDOMIZED>
OC(CCNS(c1c(C)cc(cc1)NC(CC)=O)(=O)=O)c1cccc2ccccc21
|
<SMILES>
CCc1nc(CC(N)=O)nn1-c1ccc(Cl)c(Cl)c1
<RANDOM_SMILES>
c1(c(cc(cc1)-n1c(nc(n1)CC(N)=O)CC)Cl)Cl NC(Cc1nn(c(n1)CC)-c1cc(c(Cl)cc1)Cl)=O c1(-n2nc(CC(N)=O)nc2CC)cc(c(Cl)cc1)Cl
<SELFIES>
[C][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=N][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][... |
<SMILES>
CCN(CC)c1ccc(C=C2Oc3c4c(cc(C)c3C2=O)OC[NH+](CCCc2ccccc2)C4)cc1
<RANDOM_SMILES>
C(N(c1ccc(C=C2C(=O)c3c(C)cc4OC[NH+](CCCc5ccccc5)Cc4c3O2)cc1)CC)C [NH+]1(Cc2c(cc(c3C(=O)C(=Cc4ccc(N(CC)CC)cc4)Oc32)C)OC1)CCCc1ccccc1 O1c2c3C[NH+](CCCc4ccccc4)COc3cc(C)c2C(=O)C1=Cc1ccc(cc1)N(CC)CC
<SELFIES>
[C][C][N][Branch1][Ring1... |
<SMILES>
CCC=CCCCCCCCCCc1ccccc1OCC1CO1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [7*]CCCCCCCCCC[8*] [3*]O[3*] [7*]CCC [13*]C1CO1 [4*]C[8*]
|
<SMILES>
CCC(C#N)(CCCOC1CC(C)OC(C)C1)NC
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOCC1
|
<SMILES>
CC(C)(C)OC(=O)N(CC[NH3+])C(=S)N1CCC(C(=O)[O-])CC1
<RANDOM_SMILES>
C(C)(OC(=O)N(C(N1CCC(CC1)C(=O)[O-])=S)CC[NH3+])(C)C O(C(C)(C)C)C(N(CC[NH3+])C(N1CCC(CC1)C(=O)[O-])=S)=O C(C)(OC(=O)N(C(=S)N1CCC(C(=O)[O-])CC1)CC[NH3+])(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][Ring... |
<SMILES>
COc1ccc(NC(=O)c2cc(N(C)c3ccccc3)cc[nH+]2)cc1OC
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc([16*])cc[nH+]1 [16*]c1ccc([16*])c([16*])c1 [5*]N[5*] [16*]c1ccccc1 [5*]N([5*])C [1*]C([6*])=O [3*]OC
|
<CANONICAL>
CCC[NH2+]CC(C)(C)C[NH+](C)C1CCOC1C
<RANDOMIZED>
C[NH+](CC(C[NH2+]CCC)(C)C)C1CCOC1C
|
<SMILES>
Cc1ccc2cc(C(=O)NCCCC(=O)N3CCc4ccccc4C3)c(C)nc2c1
<RANDOM_SMILES>
C(=O)(N1Cc2ccccc2CC1)CCCNC(c1cc2ccc(cc2nc1C)C)=O c1cc2c(cc1)CCN(C2)C(=O)CCCNC(c1c(C)nc2c(c1)ccc(C)c2)=O C(C(N1CCc2ccccc2C1)=O)CCNC(c1cc2c(nc1C)cc(cc2)C)=O
<SELFIES>
[C][C][=C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C]... |
<CANONICAL>
Cc1cc2nc3n(c2cc1C)C(C)(c1ccc2c(c1)OCO2)Nc1ccccc1-3
<RANDOMIZED>
c1c2OCOc2cc(c1)C1(Nc2c(-c3nc4c(n31)cc(c(C)c4)C)cccc2)C
|
<CANONICAL>
CC1CCC(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2C(C)C)CC1
<RANDOMIZED>
c1ccccc1COC(=O)N1CCN(C(=O)C2CCC(CC2)C)C(C(C)C)C1
|
<SMILES>
CCCCN(c1c(F)cccc1C(C)[NH2+]CCC)C1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [16*]c1cccc(F)c1[16*] [4*]CCC [5*][NH2+][5*] [5*]N([5*])[5*] [4*]C([8*])C [4*]CCCC
|
<SMILES>
CCCNC(=O)CN1C(=O)COc2ccc(C(=O)COc3cccc(F)c3)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1COc2ccc(C(=O)COc3ccccc3)cc2N1
|
<SMILES>
Nc1nc(CSc2ccc(Cl)cn2)nc2sc3c(c12)CCCC3
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [14*]c1nc(N)c2c3c(sc2n1)CCCC3 [4*]C[8*] [14*]c1ccc(Cl)cn1
|
<SMILES>
O=C(Cc1cccc(CC(=O)OCc2ccccc2)c1I)OCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [3*]O[3*] [4*]C[8*] [16*]c1ccccc1 [16*]c1cccc([16*])c1I
|
<SMILES>
O=c1oc2ccc(Br)cc2cc1CSc1ncc[nH]1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1oc2ccccc2cc1CSc1ncc[nH]1
|
<CANONICAL>
COC(=O)C(NCc1ccc(F)cc1)[N+](=O)[O-]
<RANDOMIZED>
c1cc(CNC([N+]([O-])=O)C(=O)OC)ccc1F
|
<SMILES>
O=C(N1CCOC2(CCC2)C1)C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [15*]C1(S(=O)(=O)c2ccc(Cl)cc2)CCCC1 [5*]N1CCOC2(CCC2)C1
|
<SMILES>
CCOC(=O)C1=C(C)N(c2ccccc2)C([NH3+])S1
<RANDOM_SMILES>
c1(ccccc1)N1C(=C(C(=O)OCC)SC1[NH3+])C CC1=C(C(OCC)=O)SC(N1c1ccccc1)[NH3+] c1ccc(cc1)N1C(=C(SC1[NH3+])C(OCC)=O)C
<SELFIES>
[C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][NH3+1... |
<SMILES>
COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3F)c2cc1C(N)=O
<RANDOM_SMILES>
c12nccc(c1cc(C(=O)N)c(OC)c2)Oc1ccc2c(cccc2C(=O)NC2CC2)c1F c1(c(c2c(cc1)c(ccc2)C(=O)NC1CC1)F)Oc1ccnc2cc(c(cc21)C(N)=O)OC c1cc(c2c(c1)c(F)c(Oc1c3c(ncc1)cc(OC)c(c3)C(=O)N)cc2)C(NC1CC1)=O
<SELFIES>
[C][O][C][=C][C][=N][C][=C][C][Branch2][Ring... |
<CANONICAL>
COc1ccc(-c2nnc(SCC(=O)NN=Cc3ccccc3)n2-c2ccccc2)cc1
<RANDOMIZED>
c1ccc(-n2c(SCC(=O)NN=Cc3ccccc3)nnc2-c2ccc(OC)cc2)cc1
|
<CANONICAL>
CC1(C)c2ccccc2-c2cc3c(cc21)Sc1ccccc1C31c2ccccc2-c2ccccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc21
<RANDOMIZED>
c1cccc2-c3ccccc3-c3c(cc(cc3)-c3cc(nc(-c4ccccc4)n3)-c3ccccc3)C3(c4ccccc4Sc4c3cc3-c5ccccc5C(C)(c3c4)C)c12
|
<SMILES>
CCCCCc1c(COC)nc(C(C)C)c(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1-c1ccc(F)cc1
<RANDOM_SMILES>
c1cc([Si](C(C)(C)C)(c2ccccc2)OCc2c(-c3ccc(cc3)F)c(c(nc2C(C)C)COC)CCCCC)ccc1 C(CCc1c(nc(c(c1-c1ccc(cc1)F)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(C)C)COC)CC O(Cc1nc(C(C)C)c(c(-c2ccc(cc2)F)c1CCCCC)CO[Si](C(C)(C)C)(c1ccccc1)c1... |
<CANONICAL>
CCc1nc2sc(C(F)(F)F)nc2c(=O)n1NC(=O)Cc1ccc(F)cc1
<RANDOMIZED>
Fc1ccc(CC(=O)Nn2c(CC)nc3sc(C(F)(F)F)nc3c2=O)cc1
|
<CANONICAL>
Nc1ccsc1C(=O)Nc1nc(C2CC2)cs1
<RANDOMIZED>
N(c1nc(cs1)C1CC1)C(=O)c1c(N)ccs1
|
<SMILES>
CC#CC(CC=O)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC(C#CC)CC=O [3*]O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
|
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