text stringlengths 37 3.91k |
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<SMILES>
CCOC(=O)C1=C(C)OC(c2ccc(C)cc2)(c2ccc(C)cc2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=COC(c2ccccc2)(c2ccccc2)C1
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<SMILES>
CCC(CC(O)CO)c1cc(C)c(C)cc1Cl
<RANDOM_SMILES>
C(CC)(CC(O)CO)c1cc(C)c(cc1Cl)C C(O)C(O)CC(CC)c1c(cc(c(C)c1)C)Cl Clc1c(cc(c(c1)C)C)C(CC)CC(CO)O
<SELFIES>
[C][C][C][Branch1][Branch2][C][C][Branch1][C][O][C][O][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Cl]
<BRICS>
[16*]c1cc(C)c(C)cc1Cl [... |
<SMILES>
Cc1ccn2c(=O)cc(C[NH+]3CCCC(C)(O)C3)nc2c1
<BRICS>
[MASK]
<ANSWER>
[4*]C[8*] [5*][NH+]1CCCC(C)(O)C1 [14*]c1cc(=O)n2ccc(C)cc2n1
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<CANONICAL>
Clc1ccc2c(c1)CC(Nc1ccc3ncsc3c1)C2
<RANDOMIZED>
c12CC(Cc2ccc(c1)Cl)Nc1cc2scnc2cc1
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<SMILES>
CCCCCS(=O)(=O)N1CC[NH+](C(C)C(=O)NCc2ccc(C)cc2)CC1
<RANDOM_SMILES>
C1[NH+](CCN(S(=O)(=O)CCCCC)C1)C(C(=O)NCc1ccc(cc1)C)C C1CN(CC[NH+]1C(C)C(NCc1ccc(cc1)C)=O)S(=O)(=O)CCCCC C(CCC)CS(N1CC[NH+](CC1)C(C(NCc1ccc(cc1)C)=O)C)(=O)=O
<SELFIES>
[C][C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][NH1+1][Branc... |
<SMILES>
Clc1ccccc1Cc1nc2c(Cl)ccc(Br)c2o1
<RANDOM_SMILES>
Clc1c(cccc1)Cc1oc2c(ccc(c2n1)Cl)Br c1(c2oc(nc2c(Cl)cc1)Cc1c(Cl)cccc1)Br c1ccc(c(Cc2oc3c(n2)c(ccc3Br)Cl)c1)Cl
<SELFIES>
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Br][=C][Ring1][Branch2][O][Ring1][O]
<BRI... |
<SMILES>
Cc1ccc(C)c(N2CC[NH2+]C(CCO)C2=O)c1
<RANDOM_SMILES>
C1(CCO)[NH2+]CCN(C1=O)c1cc(ccc1C)C C1(C([NH2+]CCN1c1c(C)ccc(C)c1)CCO)=O C(CC1[NH2+]CCN(C1=O)c1c(ccc(c1)C)C)O
<SELFIES>
[C][C][=C][C][=C][Branch1][C][C][C][Branch1][#C][N][C][C][NH2+1][C][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][=O][=C][Ring1][P]
<BRICS... |
<CANONICAL>
CCCCC(CC)CNS(=O)(=O)CC#N
<RANDOMIZED>
C(S(=O)(NCC(CCCC)CC)=O)C#N
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<SMILES>
CC(C)C(NC(=O)C1CC[NH+](CC(=O)Nc2cc(C(N)=O)ccc2Cl)CC1)C(=O)Nc1cc(NC(=O)c2ccccc2)ccc1F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)C1CC[NH+](CC(=O)Nc2ccccc2)CC1)Nc1cccc(NC(=O)c2ccccc2)c1
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<SMILES>
CC[NH+]1CCCC1CNC(NCc1nnc(C)n1C)=[NH+]Cc1ccc(Cl)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]=C(NCc2nnc[nH]2)NCC2CCC[NH2+]2)cc1
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<CANONICAL>
C=CCN(CC=C)C(=O)COC(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O
<RANDOMIZED>
N1C(C)(C(=O)N(C1=O)CC(OCC(N(CC=C)CC=C)=O)=O)c1ccccc1
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<CANONICAL>
CC(=O)CC(C)OC1CCCC1
<RANDOMIZED>
C1CC(CC1)OC(C)CC(C)=O
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<SMILES>
Cc1nn(C)c(N)c1C[NH+](C)CCC[NH+](C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cn[nH]c1
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<SMILES>
CCCOc1ccc(C=C(CO)C2CCCCC2)cc1
<RANDOM_SMILES>
C(C)COc1ccc(C=C(C2CCCCC2)CO)cc1 c1c(C=C(C2CCCCC2)CO)ccc(OCCC)c1 C(=Cc1ccc(OCCC)cc1)(CO)C1CCCCC1
<SELFIES>
[C][C][C][O][C][=C][C][=C][Branch1][#C][C][=C][Branch1][Ring1][C][O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][S]
<BRICS>
[16*]c1ccc([16*])cc1 [7*]C... |
<SMILES>
Cc1cnn(CCNS(=O)(=O)c2ccc(Cl)c(N)c2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCCn1cccn1)c1ccccc1
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<SMILES>
Cc1ccc2[nH]c3c(c(=O)c2c1)C[NH+](CC(=O)Nc1ccc(C)c(F)c1)CC3
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCc2[nH]c3ccc(C)cc3c(=O)c2C1 [16*]c1ccc(C)c(F)c1 [5*]N[5*] [1*]C(=O)C[4*]
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<SMILES>
c1ccc(C[NH2+]N2C(c3cccc(-c4cccc(-n5c6ccccc6c6cc7c8ccccc8n(-c8ccccc8)c7cc65)c4)c3)N2Cc2ccccc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH2+]N2C(c3cccc(-c4cccc(-n5c6ccccc6c6cc7c8ccccc8n(-c8ccccc8)c7cc65)c4)c3)N2Cc2ccccc2)cc1
|
<SMILES>
O=S(=O)(NCCn1ccnc1)c1cnn(CCCO)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1ccnc1 [4*]CC[8*] [8*]CCCO [5*]N[5*] [9*]n1cc(S([12*])(=O)=O)cn1
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<SMILES>
CC(C)[NH2+]Cc1ccc(OCCOCCC(F)(F)F)cc1
<RANDOM_SMILES>
O(c1ccc(cc1)C[NH2+]C(C)C)CCOCCC(F)(F)F O(c1ccc(cc1)C[NH2+]C(C)C)CCOCCC(F)(F)F FC(F)(F)CCOCCOc1ccc(C[NH2+]C(C)C)cc1
<SELFIES>
[C][C][Branch1][C][C][NH2+1][C][C][=C][C][=C][Branch1][#C][O][C][C][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][S]
... |
<SMILES>
CCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCC)COP(=O)([O-])[O-]
<BRICS>
[MASK]
<ANSWER>
[3*]OP(=O)([O-])[O-] [3*]O[3*] [4*]CC([4*])C[4*] [1*]C(=O)CCCCCCCCCCC [1*]C(=O)CCCCCCCCCCCCCCCCCCCC
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<SMILES>
O=C(NCc1ccncc1)Nc1cccc(N2CCCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccncc1)Nc1cccc(N2CCCC2)c1
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<SMILES>
[NH3+]C1(c2noc(-c3ccc(-n4cncn4)nc3)n2)CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ncn(-c2ccc(-c3nc(C4CCCC4)no3)cn2)n1
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<SMILES>
O=[N+]([O-])c1cc(CSc2nnc(-c3cccc(Cl)c3)o2)cc([N+](=O)[O-])c1
<RANDOM_SMILES>
c1cc(cc(-c2oc(SCc3cc([N+]([O-])=O)cc([N+]([O-])=O)c3)nn2)c1)Cl C(c1cc([N+]([O-])=O)cc([N+](=O)[O-])c1)Sc1oc(-c2cccc(Cl)c2)nn1 c1c(-c2oc(SCc3cc([N+](=O)[O-])cc([N+]([O-])=O)c3)nn2)cc(Cl)cc1
<SELFIES>
[O][=N+1][Branch1][C][O-1][C][=C... |
<SMILES>
COc1ccccc1NC(=O)c1ccc(NCCC2=CCCCC2)cn1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [14*]c1ccc([16*])cn1 [4*]CCC1=CCCCC1 [5*]N[5*] [1*]C([6*])=O [3*]OC
|
<SMILES>
O=C(Nc1ccc(O)cc1F)c1ccc(=O)oc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccc(=O)oc1
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<SMILES>
C[NH2+]C1CCc2c([nH]c3cc(Cl)c(OC)cc23)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c3c([nH]c2c1)CCCC3
|
<SMILES>
Nc1cc(Cl)c(NCC2CCC(=O)N2)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCC(CNc2ccccc2)N1
|
<SMILES>
NC1=[NH+]CC(c2cc(Cl)c3c(c2)OCCCO3)N1C1CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1C(N)=[NH+]CC1[13*] [15*]C1CC1 [16*]c1cc(Cl)c2c(c1)OCCCO2
|
<SMILES>
O=C(NN=Cc1ccccc1[N+](=O)[O-])c1csc(N2N=C(c3ccccc3)CC2c2ccc(Cl)cc2)n1
<BRICS>
[MASK]
<ANSWER>
[13*]C1CC(c2ccccc2)=NN1c1nc([14*])cs1 [16*]c1ccc(Cl)cc1 [6*]C(=O)NN=Cc1ccccc1[N+](=O)[O-]
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<SMILES>
CCCC1C(=O)OCC(C)N1C(=O)OC(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CNCCO1
|
<SMILES>
Cc1nn(Cc2ccc(C(=O)N3CC4(CCS4(O)O)C3)cc2)c(C)c1NC(=O)c1cc(C(F)(F)F)nc2ccc(Br)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cnn(Cc2ccc(C(=O)N3CC4(CCS4)C3)cc2)c1)c1ccnc2ccccc12
|
<SMILES>
O=C(Cl)CN(Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(=O)Cl [16*]c1ccccc1 [4*]C[8*] [5*]N([5*])[5*] [12*]S(=O)(=O)c1ccc(F)cc1
|
<CANONICAL>
Cc1cc(Cl)cnc1NC(c1ccc2cccnc2c1O)c1c(F)c(F)c(OCC(F)(F)F)c(F)c1F
<RANDOMIZED>
c1(OCC(F)(F)F)c(c(F)c(c(c1F)F)C(Nc1ncc(Cl)cc1C)c1ccc2cccnc2c1O)F
|
<SMILES>
CCC(C[NH3+])c1nc(CC(F)(F)F)no1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ncon1
|
<SMILES>
Cc1cc(F)c2c(c1)C(=O)C(=O)N2Cc1cnoc1
<RANDOM_SMILES>
C1(N(c2c(C1=O)cc(C)cc2F)Cc1conc1)=O c1(CN2c3c(cc(C)cc3F)C(=O)C2=O)cnoc1 c1c(c2c(cc1C)C(=O)C(=O)N2Cc1cnoc1)F
<SELFIES>
[C][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C]... |
<SMILES>
NC(=O)c1ccc(F)c(NCc2cc(Cl)cs2)c1
<RANDOM_SMILES>
c1sc(CNc2c(ccc(c2)C(N)=O)F)cc1Cl c1(NCc2cc(cs2)Cl)c(F)ccc(c1)C(=O)N s1cc(cc1CNc1cc(ccc1F)C(=O)N)Cl
<SELFIES>
[N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][=N][N][C][C][=C][C][Branch1][C][Cl][=C][S][Ring1][=Branch1][=C][Ring1][#C]
<BRICS>
[... |
<SMILES>
COCCN(C)C(=O)c1ccc(-c2ccc3nc(C(C(=O)NCCS(N)(=O)=O)(C4CC4)S(C)(=O)=O)sc3c2)cc1
<RANDOM_SMILES>
c1(-c2ccc3c(c2)sc(C(S(=O)(=O)C)(C(NCCS(N)(=O)=O)=O)C2CC2)n3)ccc(cc1)C(N(CCOC)C)=O c1(ccc2nc(sc2c1)C(C1CC1)(S(=O)(=O)C)C(=O)NCCS(=O)(N)=O)-c1ccc(cc1)C(=O)N(CCOC)C O(CCN(C)C(=O)c1ccc(cc1)-c1ccc2c(c1)sc(C(C1CC1)(C(=O)N... |
<CANONICAL>
Cc1ccc(NC(=O)NCC2CCCN(C(=O)c3ccc(COc4ccc5ccccc5c4)o3)C2)cc1
<RANDOMIZED>
C(NC(=O)Nc1ccc(cc1)C)C1CCCN(C1)C(=O)c1oc(COc2cc3c(cccc3)cc2)cc1
|
<SMILES>
CC(C)(C)C1=CC(=Nc2cnccn2)C=C(C(C)(C)CO)C1=O
<RANDOM_SMILES>
n1cc(N=C2C=C(C(C(=C2)C(C)(C)CO)=O)C(C)(C)C)ncc1 OCC(C)(C)C1=CC(C=C(C1=O)C(C)(C)C)=Nc1cnccn1 N(=C1C=C(C(=O)C(C(C)(CO)C)=C1)C(C)(C)C)c1nccnc1
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][#Branch2][=N][C][=C][N][=C][C][=N][Ring1]... |
<CANONICAL>
Cc1ccc(-c2nc(CSc3nc(N4CCCC4)c(C#N)c(-c4ccc(OCCO)cc4)c3C#N)cs2)cc1
<RANDOMIZED>
C(Sc1nc(N2CCCC2)c(C#N)c(-c2ccc(cc2)OCCO)c1C#N)c1csc(-c2ccc(C)cc2)n1
|
<SMILES>
CCC1(C(=O)[O-])CCN(C(=O)c2ccc(F)cc2Br)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCCC1
|
<SMILES>
O=C(CN1CCC[NH2+]CC1)NC1(C(=O)[O-])CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN1CCC[NH2+]CC1)NC1CCOCC1
|
<CANONICAL>
CCOc1ccc(C(C)C)cc1S(=O)(=O)NC(C)(C)CC(C)(C)C
<RANDOMIZED>
S(=O)(NC(C)(C)CC(C)(C)C)(c1cc(ccc1OCC)C(C)C)=O
|
<SMILES>
Cc1cc(-c2cc3ccccc3s2)c(Cl)c2c1NC(C)(C)CC2C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2sc(-c3ccc4c(c3)CCCN4)cc2c1
|
<SMILES>
CC(C)(C)OC(=O)NC1(c2ccc(-c3c(-c4nccs4)nc4n3-c3cccnc3Nc3ccccc3-4)cc2)CCC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc2n(c1[14*])-c1cccnc1Nc1ccccc1-2 [16*]c1ccc([16*])cc1 [3*]O[3*] [5*]N[5*] [14*]c1nccs1 [1*]C([1*])=O [4*]C(C)(C)C [4*]C1([15*])CCC1
|
<CANONICAL>
Cn1c(CCNC(=O)CCOc2cccc(Cl)c2)nc2ccc(F)cc21
<RANDOMIZED>
n1c2c(cc(F)cc2)n(C)c1CCNC(=O)CCOc1cc(ccc1)Cl
|
<CANONICAL>
CSCCCC(O)C1(C#N)CCC(C(C)C)CC1
<RANDOMIZED>
N#CC1(C(CCCSC)O)CCC(C(C)C)CC1
|
<SMILES>
CCCOC(=O)c1cccc(N2C(=O)C(=O)C(=C([O-])c3cccc(OCC)c3)C2c2ccc(C(C)C)cc2)c1
<RANDOM_SMILES>
c1(cccc(c1)OCC)C([O-])=C1C(N(C(=O)C1=O)c1cccc(c1)C(=O)OCCC)c1ccc(cc1)C(C)C c1ccc(C(OCCC)=O)cc1N1C(C(=O)C(C1c1ccc(C(C)C)cc1)=C([O-])c1cc(ccc1)OCC)=O C(CC)OC(c1cc(N2C(C(C(=O)C2=O)=C(c2cccc(c2)OCC)[O-])c2ccc(cc2)C(C)C)ccc1)... |
<SMILES>
COCC(NC(=O)c1cc(C)no1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1
<RANDOM_SMILES>
c1(C)noc(c1)C(=O)NC(COC)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(C1(OC1)C)=O c1c(CC(NC(=O)C(NC(c2onc(c2)C)=O)COC)C(NC(C(C2(CO2)C)=O)CC(C)C)=O)cccc1 C(NC(C(NC(C(COC)NC(=O)c1cc(C)no1)=O)Cc1ccccc1)=O)(CC(C)C)C(C1(CO1)C)=O
<SELFIES>
... |
<SMILES>
CN(CC[NH3+])CC1CCCC(C(F)(F)F)C1
<RANDOM_SMILES>
C(N(C)CC[NH3+])C1CCCC(C(F)(F)F)C1 C1(C(F)(F)F)CC(CCC1)CN(C)CC[NH3+] C1CC(CC(C1)C(F)(F)F)CN(C)CC[NH3+]
<SELFIES>
[C][N][Branch1][Ring2][C][C][NH3+1][C][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2]
<BRICS>
[15*]C1CCC... |
<CANONICAL>
CCC[NH2+]C(CC1CC1)c1ccc(-c2ccccc2)cc1
<RANDOMIZED>
c1(C([NH2+]CCC)CC2CC2)ccc(-c2ccccc2)cc1
|
<SMILES>
CCCC(=O)OC1CCc2cc(NCc3cccc(-n4c(C)nc5ccc(F)cc54)c3C)cnc21
<RANDOM_SMILES>
c1(C)nc2c(n1-c1cccc(c1C)CNc1cc3CCC(c3nc1)OC(CCC)=O)cc(cc2)F N(c1cc2CCC(c2nc1)OC(=O)CCC)Cc1cccc(-n2c(nc3c2cc(cc3)F)C)c1C O=C(CCC)OC1CCc2c1ncc(NCc1c(C)c(-n3c(C)nc4c3cc(F)cc4)ccc1)c2
<SELFIES>
[C][C][C][C][=Branch1][C][=O][O][C][C][C][C]... |
<CANONICAL>
CCOC(=O)c1c(N)sc(C[NH+](C)C)c1-c1ccc(OC)cc1
<RANDOMIZED>
C[NH+](C)Cc1sc(N)c(c1-c1ccc(cc1)OC)C(OCC)=O
|
<CANONICAL>
[CH2]CC(C)C=C1C(=O)CC(C)(C)CC1=O
<RANDOMIZED>
O=C1C(C(CC(C)(C)C1)=O)=CC(C)C[CH2]
|
<SMILES>
CCSc1cnc2ccc(OC(SC)C(=O)[O-])cc2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2ncccc2c1
|
<SMILES>
CCNc1ncc(Br)c(N(CCO)C2CCCCC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(NC2CCCCC2)ncn1
|
<SMILES>
OCCCCCCCCCCCCCCCCCCCC[NH2+]CCCCCCCCCCCCCCCCO
<BRICS>
[MASK]
<ANSWER>
[4*]CCCCCCCCCCCCCCCCCCCCO [5*][NH2+][5*] [4*]CCCCCCCCCCCCCCCCO
|
<SMILES>
Cc1cc(C)cc(OCCC(=O)NOCC(=O)[O-])c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
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<SMILES>
COc1c(F)cc(Br)c(F)c1C(C#N)CN
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COc1ccc(S(=O)(=O)N(CC(=O)NCCC[NH+]2CCCCCC2)c2ccc(C)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCC[NH+]1CCCCCC1
|
<SMILES>
O=C1OC(C[NH2+]Cc2cccc3c2OCO3)CC1(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCC(C[NH2+]Cc2cccc3c2OCO3)O1
|
<SMILES>
CSCCCCNc1nc(NN)nc(OC(C)C)n1
<RANDOM_SMILES>
CC(C)Oc1nc(NN)nc(n1)NCCCCSC NNc1nc(NCCCCSC)nc(OC(C)C)n1 n1c(OC(C)C)nc(NCCCCSC)nc1NN
<SELFIES>
[C][S][C][C][C][C][N][C][=N][C][Branch1][Ring1][N][N][=N][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][Ring1][N]
<BRICS>
[11*]SC [3*]O[3*] [4*]C(C)C [4*]CCCC[4*] [1... |
<SMILES>
CCCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OC(CC)C(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]C(CC)C(C)(C)C [16*]c1ccccc1[16*] [3*]O[3*] [1*]C([6*])=O [4*]CCCCCCCCCCCCCC
|
<SMILES>
Cc1occc1Sc1cc(Cl)nc(C2CC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(Sc2ccoc2)nc(C2CC2)n1
|
<CANONICAL>
Nc1nc(Oc2ccc(Br)cc2F)c2ccsc2n1
<RANDOMIZED>
c1(Br)cc(c(cc1)Oc1c2c(scc2)nc(N)n1)F
|
<SMILES>
O=C(Nc1ccc(Cl)cn1)C1CCN(C(=O)c2cn(-c3ccccc3)nc2-c2cccnc2)CC1
<RANDOM_SMILES>
c1(NC(C2CCN(C(=O)c3cn(nc3-c3cnccc3)-c3ccccc3)CC2)=O)ncc(cc1)Cl c1(Cl)ccc(NC(=O)C2CCN(CC2)C(c2c(nn(-c3ccccc3)c2)-c2cccnc2)=O)nc1 c1c(ccc(n1)NC(C1CCN(C(c2c(-c3cnccc3)nn(-c3ccccc3)c2)=O)CC1)=O)Cl
<SELFIES>
[O][=C][Branch1][=N][N][C][=... |
<SMILES>
CC(C1=CC(C)(C)Oc2ccc(OC(F)(F)F)cc21)N1C(=O)c2ccccc2C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1c2ccccc2C(=O)N1CC1=CCOc2ccccc21
|
<SMILES>
Cc1cc(N)ccc1NC(=O)C1Cc2ccccc2S1
<BRICS>
[MASK]
<ANSWER>
[13*]C1Cc2ccccc2S1 [5*]N[5*] [1*]C([6*])=O [16*]c1ccc(N)cc1C
|
<CANONICAL>
COCc1cccc(C[NH2+]CC(=O)N2CCOCC2)c1
<RANDOMIZED>
COCc1cccc(c1)C[NH2+]CC(N1CCOCC1)=O
|
<SMILES>
CCOC(=O)CNC(=O)CC1CSc2nccc(=O)n21
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccnc2n1CCS2
|
<SMILES>
C=C1C2(C(=O)Oc3cc(C)cc(C)c3)CCC(C2)C1(C)C
<RANDOM_SMILES>
C1CC2(C(Oc3cc(cc(c3)C)C)=O)C(=C)C(C)(C1C2)C C12CC(CC2)(C(Oc2cc(cc(C)c2)C)=O)C(=C)C1(C)C C1(C)(C(C2(C(=O)Oc3cc(cc(c3)C)C)CCC1C2)=C)C
<SELFIES>
[C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][... |
<SMILES>
[NH3+]C1(C(=O)[O-])C=CC(c2ccccc2)C=C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CC(c2ccccc2)C=CC1
|
<SMILES>
CC(=O)c1c([O-])cc(=O)n2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cccc2ccccn12
|
<CANONICAL>
C=CC(=O)NCc1cc(C=C2C(=O)C3(C)CCC2C3(C)C)ccc1OC
<RANDOMIZED>
C1(=O)C(=Cc2cc(c(cc2)OC)CNC(=O)C=C)C2C(C1(CC2)C)(C)C
|
<SMILES>
Cc1cc(C)c2c(c1)N(N)C(C)CO2
<BRICS>
[MASK]
<ANSWER>
Cc1cc(C)c2c(c1)N(N)C(C)CO2
|
<SMILES>
Fc1cnc(N2CCCC3C[NH2+]CC32)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC2C[NH2+]CC21 [14*]c1ncc(F)cc1F
|
<SMILES>
CC1(C)CC(C)(C)CC([NH3+])(c2cnc(C(F)(F)F)s2)C1
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [14*]c1cnc([14*])s1 [15*]C1([NH3+])CC(C)(C)CC(C)(C)C1
|
<SMILES>
c1cc(C2CCC[NH2+]C2)n(C2CCOCC2)n1
<RANDOM_SMILES>
C1(c2ccnn2C2CCOCC2)CCC[NH2+]C1 [NH2+]1CC(c2n(ncc2)C2CCOCC2)CCC1 C1(CCC[NH2+]C1)c1ccnn1C1CCOCC1
<SELFIES>
[C][C][=C][Branch1][=Branch2][C][C][C][C][NH2+1][C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][=Ring1][P]
<BRICS>
[9*]n... |
<CANONICAL>
Cc1ccc(-c2cn(C)c(C3CCC[NH+]3C)n2)cc1
<RANDOMIZED>
c1(ccc(C)cc1)-c1cn(c(C2[NH+](CCC2)C)n1)C
|
<CANONICAL>
CC(C)C(Cc1ccc(F)cc1)[NH+](C)CC(=O)[O-]
<RANDOMIZED>
c1cc(ccc1F)CC([NH+](C)CC([O-])=O)C(C)C
|
<SMILES>
COc1ccc(-c2nc(C)c(CCNS(=O)(=O)c3cc(F)ccc3F)s2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCCc1cnc(-c2ccccc2)s1)c1ccccc1
|
<SMILES>
CC1(C)NS(=O)(=O)N(CCc2ccc3[nH]c(C(=O)NCc4ccccc4)c(CC[NH3+])c3c2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1cc2cc(CCN3C(=O)CNS3(=O)=O)ccc2[nH]1
|
<SMILES>
Cc1ccc(OCC(=O)NCCSC2CCCC2)cc1
<RANDOM_SMILES>
C1(CCCC1)SCCNC(=O)COc1ccc(cc1)C C1C(SCCNC(=O)COc2ccc(C)cc2)CCC1 C(Oc1ccc(C)cc1)C(NCCSC1CCCC1)=O
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][S][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1]
<BRICS>
[15*]C1CCCC1 ... |
<SMILES>
CCOC1CN(C(=O)c2cocn2)Cc2ccnn2C1
<RANDOM_SMILES>
N1(Cc2ccnn2CC(OCC)C1)C(c1cocn1)=O c1cnn2CC(CN(C(c3ncoc3)=O)Cc21)OCC C1n2c(CN(CC1OCC)C(c1cocn1)=O)ccn2
<SELFIES>
[C][C][O][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][O][C][=N][Ring1][Branch1][C][C][=C][C][=N][N][Ring1][Branch1][C][Ring1][P]
<BRICS>
[14*]c... |
<SMILES>
Cc1ccsc1C(=O)N1CCCCC1c1nc(-c2cnccn2)n[nH]1
<BRICS>
[MASK]
<ANSWER>
[14*]c1n[nH]c([14*])n1 [5*]N1CCCCC1[13*] [14*]c1cnccn1 [14*]c1sccc1C [1*]C([6*])=O
|
<SMILES>
CCOC(=O)c1nnc(SCCc2ccncc2)o1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(CCSc2nnco2)ccn1
|
<CANONICAL>
COc1ccc(C)cc1NC(=O)c1cncc(NCCC2=CCCCC2)c1
<RANDOMIZED>
c1(C(=O)Nc2c(OC)ccc(C)c2)cc(cnc1)NCCC1=CCCCC1
|
<SMILES>
O=C([O-])Cn1c(=O)c(Sc2ccc(Cl)cc2)nc2ccc(Cl)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]c2ccccc2nc1Sc1ccccc1
|
<SMILES>
CCC(C)(C(NN)c1ccsc1C)[NH+]1CCCC1
<RANDOM_SMILES>
C1C[NH+](C(C)(C(NN)c2c(scc2)C)CC)CC1 c1sc(c(C(NN)C(C)([NH+]2CCCC2)CC)c1)C c1csc(C)c1C(C(C)([NH+]1CCCC1)CC)NN
<SELFIES>
[C][C][C][Branch1][C][C][Branch1][=C][C][Branch1][Ring1][N][N][C][C][=C][S][C][=Ring1][Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1]
<BRIC... |
<CANONICAL>
COc1ccccc1NC(=O)C1=C(c2ccccc2)SCCO1
<RANDOMIZED>
c1ccccc1C1SCCOC=1C(Nc1c(cccc1)OC)=O
|
<SMILES>
CC(C)n1nc(C(=O)NCc2ccc(F)cc2F)c2c1CCOC2
<RANDOM_SMILES>
O1CCc2c(c(nn2C(C)C)C(NCc2ccc(F)cc2F)=O)C1 O=C(c1nn(C(C)C)c2CCOCc12)NCc1c(cc(cc1)F)F c1c(c(CNC(c2nn(C(C)C)c3c2COCC3)=O)ccc1F)F
<SELFIES>
[C][C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C]... |
<CANONICAL>
CSc1ccc(OC2CC2)cc1F
<RANDOMIZED>
C1CC1Oc1cc(F)c(cc1)SC
|
<SMILES>
Nc1cccc2c1CCCN2C(=O)Cc1ccsc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [5*]N1CCCc2c(N)cccc21 [16*]c1ccsc1
|
<CANONICAL>
O=S(=O)(c1ccccc1)c1nc(-c2ccc(Cl)cc2)oc1NCCc1ccccc1
<RANDOMIZED>
c1ccc(S(=O)(=O)c2nc(oc2NCCc2ccccc2)-c2ccc(Cl)cc2)cc1
|
<CANONICAL>
CCc1c(Cl)ncnc1Nc1cc(Cl)c(C)cc1Br
<RANDOMIZED>
c1nc(c(c(Cl)n1)CC)Nc1cc(Cl)c(C)cc1Br
|
<SMILES>
O=C(N1CCC(c2nnc3n2CC[NH2+]C3)CC1)C1(c2ccccc2F)CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(N1CCC(c2nnc3n2CC[NH2+]C3)CC1)C1(c2ccccc2)CCCC1
|
<SMILES>
CCN(CC)C(=O)Cn1c(C(C)Oc2ccccc2)nc2ccccc21
<RANDOM_SMILES>
n1(c(C(C)Oc2ccccc2)nc2c1cccc2)CC(=O)N(CC)CC C(Cn1c2c(cccc2)nc1C(Oc1ccccc1)C)(=O)N(CC)CC c1cc(OC(C)c2nc3ccccc3n2CC(N(CC)CC)=O)ccc1
<SELFIES>
[C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][Branch1][=C][C][Branch1][C][C][O][C][=C][C][=C][C... |
<SMILES>
C=PC(CC)(CC)c1cccc(-c2cccc(-c3cccc(CCCC)c3)n2)n1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [8*]C(CC)(CC)P=C [14*]c1cccc([14*])n1 [8*]CCCC
|
<SMILES>
CC(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)nccc5[nH]4)c3c2F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([16*])cc(F)c1 [1*]C(=O)C(C)C [14*]c1n[nH]c2ccc([16*])c(F)c12 [16*]c1cncc([16*])c1 [5*]N[5*] [4*]C[8*] [14*]c1nc2c([14*])nccc2[nH]1 [12*]S(C)(=O)=O
|
<CANONICAL>
COCCOCCCOc1cc(F)ccc1C
<RANDOMIZED>
c1c(F)cc(OCCCOCCOC)c(c1)C
|
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