text stringlengths 37 3.91k |
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<SMILES>
CCCCCCC1CCCC(C)C1CC
<BRICS>
[MASK]
<ANSWER>
[8*]CC [15*]C1CCCC(C)C1[15*] [8*]CCCCCC
|
<SMILES>
Nc1ccc2[nH]c(C(=O)NCc3cccc(NC(=O)c4ncn[nH]4)c3)nc(=O)c2c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1cccc(CNC(=O)c2nc(=O)c3ccccc3[nH]2)c1)c1ncn[nH]1
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<SMILES>
Cc1cccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2)c1
<RANDOM_SMILES>
c1(cc(C)ccc1)C(NC(Nc1ccc(cc1)S(=O)(N(C)C1CCCCC1)=O)=S)=O O=C(NC(Nc1ccc(S(N(C)C2CCCCC2)(=O)=O)cc1)=S)c1cccc(C)c1 Cc1cccc(C(NC(=S)Nc2ccc(cc2)S(N(C2CCCCC2)C)(=O)=O)=O)c1
<SELFIES>
[C][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=Branch1][... |
<SMILES>
C=CCn1c(N)nnc1SCc1csc(C(C)(C)C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1nnc(SCc2cscn2)[nH]1
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<SMILES>
CCN(CCCBr)S(=O)(=O)c1cn[nH]c1C
<BRICS>
[MASK]
<ANSWER>
[4*]CC [4*]CCCBr [12*]S(=O)(=O)c1cn[nH]c1C [5*]N([5*])[5*]
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<SMILES>
O=C(Nc1ccccc1C(=O)Nc1ccc(Nc2ccccc2)cc1)c1cccc(Br)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1ccc([16*])cc1 [5*]N[5*] [16*]c1cccc(Br)c1 [16*]c1ccccc1 [1*]C([6*])=O
|
<CANONICAL>
CCCOc1cncc(C([NH2+]CC)c2ccccc2I)c1
<RANDOMIZED>
c1(OCCC)cncc(c1)C(c1c(I)cccc1)[NH2+]CC
|
<SMILES>
C[Si](C)(C)C(=Cc1ccc(C=C([Si](C)(C)C)[Si](C)(C)C)cc1)[Si](C)(C)C
<BRICS>
[MASK]
<ANSWER>
C[Si](C)(C)C(=Cc1ccc(C=C([Si](C)(C)C)[Si](C)(C)C)cc1)[Si](C)(C)C
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<SMILES>
CC(=O)NC(CO)C(=O)NC1CC1
<RANDOM_SMILES>
N(C(C)=O)C(CO)C(NC1CC1)=O N(C(=O)C)C(C(NC1CC1)=O)CO C(NC(C)=O)(C(=O)NC1CC1)CO
<SELFIES>
[C][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1]
<BRICS>
[5*]N[5*] [1*]C(C)=O [1*]C(=O)C([4*])CO [15*]C1CC1
<SCAFFOLD>
C1CC1
<TA... |
<SMILES>
[NH3+]CCCN(C(=O)Nc1ccc(F)cc1)C1CCCC1
<RANDOM_SMILES>
C1CCC(C1)N(C(=O)Nc1ccc(F)cc1)CCC[NH3+] c1c(ccc(F)c1)NC(N(C1CCCC1)CCC[NH3+])=O c1cc(ccc1NC(N(C1CCCC1)CCC[NH3+])=O)F
<SELFIES>
[NH3+1][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][... |
<SMILES>
CC=NC(NC=Cc1cccc(C(=O)NC2CN(S(C)(=O)=O)C2)c1)=[NH+]CC1(c2ncccc2F)CC(F)C1
<BRICS>
[MASK]
<ANSWER>
[12*]S(C)(=O)=O [5*]N[5*] [5*]N1CC([15*])C1 [15*]C1([15*])CC(F)C1 [1*]C([6*])=O [14*]c1ncccc1F [8*]C[NH+]=C(N=CC)NC=Cc1cccc([16*])c1
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<SMILES>
Cc1ccc(-c2nc3ccc(C([NH3+])CO)cc3[nH]2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [8*]C([NH3+])CO [14*]c1nc2ccc([16*])cc2[nH]1
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<SMILES>
Cc1ccc(NC(=O)CC2COCCN2C(=O)Nc2ccc(F)cc2)cn1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [16*]c1ccc(F)cc1 [16*]c1ccc(C)nc1 [5*]N[5*] [1*]C([1*])=O [5*]N1CCOCC1[13*]
|
<SMILES>
Cc1nc(NCc2ccc(N)cc2)sc1C
<RANDOM_SMILES>
c1(NCc2ccc(N)cc2)sc(c(C)n1)C Nc1ccc(CNc2nc(C)c(s2)C)cc1 c1c(ccc(N)c1)CNc1nc(C)c(C)s1
<SELFIES>
[C][C][N][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][S][C][=Ring1][=C][C]
<BRICS>
[14*]c1nc(C)c(C)s1 [5*]N[5*] [4*]C[8*] [16*]c1ccc(N)cc1
... |
<CANONICAL>
N#Cc1ccc(Cn2c(-c3ccccn3)n[nH]c2=S)cc1
<RANDOMIZED>
[nH]1nc(n(Cc2ccc(cc2)C#N)c1=S)-c1ncccc1
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<SMILES>
O=C(c1ccc2cc(-c3ccccn3)ccc2c1)C1CCC[NH+](CC2CC2)C1
<RANDOM_SMILES>
[NH+]1(CC2CC2)CCCC(C1)C(c1cc2c(cc(cc2)-c2ncccc2)cc1)=O c1(ccccn1)-c1ccc2c(ccc(c2)C(=O)C2CCC[NH+](CC3CC3)C2)c1 n1ccccc1-c1cc2c(cc1)cc(C(C1CCC[NH+](CC3CC3)C1)=O)cc2
<SELFIES>
[O][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Branch1][=Bra... |
<CANONICAL>
CC(C)CCCC[NH2+]CC1(O)CCCCC1
<RANDOMIZED>
C1CCCC(O)(C1)C[NH2+]CCCCC(C)C
|
<SMILES>
COc1nc2c(N)ncnc2n1C1CCCCO1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])nc2c(N)ncnc21 [13*]C1CCCCO1 [3*]OC
|
<CANONICAL>
O=C(CSc1nnnn1-c1cccc(F)c1)Nc1ccccc1N1CCCCC1
<RANDOMIZED>
c1ccc(cc1-n1nnnc1SCC(Nc1ccccc1N1CCCCC1)=O)F
|
<SMILES>
CCc1cc(C2(c3ccc(F)cc3)[NH+]=C(N)N(C)C2=O)ccc1OC(F)F
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [16*]c1ccc(F)cc1 [8*]CC [13*]C1([13*])[NH+]=C(N)N(C)C1=O [3*]OC(F)F
|
<SMILES>
Cc1csc(NC(=O)N2C(C(=O)[O-])CSC2C2CC2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nccs1)N1CCSC1C1CC1
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<SMILES>
Cc1nn(-c2ccnc(N)n2)c2cc(C#CC(C)(O)c3cocn3)ccc12
<SCAFFOLD>
[MASK]
<ANSWER>
C(#Cc1ccc2cnn(-c3ccncn3)c2c1)Cc1cocn1
|
<CANONICAL>
CCOc1ccc(CNc2ccc(C)c(Br)c2)cc1
<RANDOMIZED>
c1cc(cc(Br)c1C)NCc1ccc(OCC)cc1
|
<SMILES>
CC(C(=O)[O-])n1cc(C(F)(F)F)c(-c2cc(Cl)ccc2C#N)cc1=O
<RANDOM_SMILES>
c1c(Cl)ccc(c1-c1cc(=O)n(C(C([O-])=O)C)cc1C(F)(F)F)C#N O=C([O-])C(C)n1c(cc(c(C(F)(F)F)c1)-c1cc(Cl)ccc1C#N)=O c1(ccc(c(c1)-c1cc(=O)n(C(C(=O)[O-])C)cc1C(F)(F)F)C#N)Cl
<SELFIES>
[C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][N][C][=C][Branc... |
<SMILES>
O=C(NCCc1ccc(F)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1
<RANDOM_SMILES>
O=C(C1CN(c2ccc3c(OCCO3)c2)C(=O)C1)NCCc1ccc(cc1)F C(NCCc1ccc(F)cc1)(=O)C1CN(c2ccc3OCCOc3c2)C(C1)=O c1cc(ccc1F)CCNC(=O)C1CN(C(C1)=O)c1cc2OCCOc2cc1
<SELFIES>
[O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C]... |
<SMILES>
Nc1ccc(C(=O)NC2CC[NH+]3CCCC3C2)c(Cl)c1
<RANDOM_SMILES>
c1c(ccc(C(NC2CC[NH+]3C(CCC3)C2)=O)c1Cl)N C12CC(CC[NH+]1CCC2)NC(c1ccc(N)cc1Cl)=O c1cc(c(cc1N)Cl)C(NC1CC2[NH+](CCC2)CC1)=O
<SELFIES>
[N][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][Ring1][=Bra... |
<SMILES>
C[NH+]1CCCC1Cn1cncc1C1CCC[NH2+]C1
<RANDOM_SMILES>
C1CCC(c2n(cnc2)CC2[NH+](CCC2)C)C[NH2+]1 C(n1cncc1C1CCC[NH2+]C1)C1CCC[NH+]1C C1CCC(C[NH2+]1)c1cncn1CC1[NH+](CCC1)C
<SELFIES>
[C][NH1+1][C][C][C][C][Ring1][Branch1][C][N][C][=N][C][=C][Ring1][Branch1][C][C][C][C][NH2+1][C][Ring1][=Branch1]
<BRICS>
[9*]n1cncc1... |
<SMILES>
CCC(N)(c1ccccc1)S(N)(=O)=O
<RANDOM_SMILES>
c1(C(S(=O)(N)=O)(CC)N)ccccc1 C(CC)(c1ccccc1)(S(=O)(N)=O)N c1c(cccc1)C(N)(S(N)(=O)=O)CC
<SELFIES>
[C][C][C][Branch1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Branch1][C][N][=Branch1][C][=O][=O]
<BRICS>
[16*]c1ccccc1 [8*]C(N)(CC)S(N)(=O)=O
... |
<SMILES>
Cc1nc(-c2ccc(C(=O)N3CCC(C(=O)Nc4ccc(C)c(F)c4)CC3)cc2)no1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)C1CCN(C(=O)c2ccc(-c3ncon3)cc2)CC1
|
<CANONICAL>
COc1ccc(Nc2ccc(S(N)(=O)=O)cc2N)cc1Cl
<RANDOMIZED>
Clc1c(OC)ccc(Nc2ccc(S(=O)(=O)N)cc2N)c1
|
<SMILES>
CC1CC[NH+](C2CC[NH2+]Cc3ccccc32)CC1
<RANDOM_SMILES>
C1[NH2+]CCC(c2c1cccc2)[NH+]1CCC(C)CC1 c1ccc2C(CC[NH2+]Cc2c1)[NH+]1CCC(CC1)C C1C[NH2+]Cc2c(C1[NH+]1CCC(C)CC1)cccc2
<SELFIES>
[C][C][C][C][NH1+1][Branch1][S][C][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][C][Ring1][P]
<BRICS>
CC1CC[NH... |
<SMILES>
OB(O)c1ccc(C=Cc2ccc(B(O)O)cc2Cl)c(Cl)c1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Cc1ccccc1)c1ccccc1
|
<SMILES>
CNc1ccc(C(=O)NCC(C)SC)cc1C
<BRICS>
[MASK]
<ANSWER>
[5*]NC [16*]c1ccc([16*])c(C)c1 [11*]SC [1*]C([6*])=O [5*]N[5*] [4*]CC([4*])C
|
<CANONICAL>
C=CCc1c(O)ccc(CSC#N)c1CC=C
<RANDOMIZED>
C(SC#N)c1c(c(CC=C)c(cc1)O)CC=C
|
<SMILES>
CCCCN(CC(N)=O)C(c1ccc(Br)cc1)C([NH3+])CC
<BRICS>
[MASK]
<ANSWER>
[4*]CC(N)=O [16*]c1ccc(Br)cc1 [5*]N([5*])[5*] [4*]CCCC [4*]C([8*])C([NH3+])CC
|
<SMILES>
BrC(Br)=C(Br)C(Br)(Br)OC(Br)(Br)C(Br)=C(Br)Br
<RANDOM_SMILES>
BrC(=C(C(Br)(OC(Br)(C(Br)=C(Br)Br)Br)Br)Br)Br C(OC(C(Br)=C(Br)Br)(Br)Br)(Br)(Br)C(=C(Br)Br)Br BrC(=C(C(Br)(Br)OC(Br)(Br)C(=C(Br)Br)Br)Br)Br
<SELFIES>
[Br][C][Branch1][C][Br][=C][Branch1][C][Br][C][Branch1][C][Br][Branch1][C][Br][O][C][Branch1][C]... |
<SMILES>
CCc1ocnc1C(=O)N1CCCCC1c1cc2nc(N3CCC(C)C3)c(C)cn2n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cocn1)N1CCCCC1c1cc2nc(N3CCCC3)ccn2n1
|
<SMILES>
CCc1ccc2occ(C(=O)NC(CF)C(=O)[O-])c2c1
<BRICS>
[MASK]
<ANSWER>
[4*]C(CF)C(=O)[O-] [16*]c1ccc2occ([16*])c2c1 [5*]N[5*] [8*]CC [1*]C([6*])=O
|
<SMILES>
CC(=O)OCOC(=O)C1N2C(=O)C(CBr)C2SC1(C)C
<RANDOM_SMILES>
BrCC1C2N(C1=O)C(C(OCOC(C)=O)=O)C(C)(C)S2 O=C1N2C(C1CBr)SC(C)(C2C(OCOC(=O)C)=O)C C1(CBr)C2N(C(C(C)(S2)C)C(OCOC(C)=O)=O)C1=O
<SELFIES>
[C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][Br][C][Ring1][#Bran... |
<SMILES>
CC1=CCC[NH+](C[Si](C)(C)C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CC[NH2+]CC1
|
<CANONICAL>
COCCOCCCNS(=O)(=O)N(C)CCC(=O)OC
<RANDOMIZED>
S(=O)(N(CCC(OC)=O)C)(NCCCOCCOC)=O
|
<SMILES>
CNC(c1cc(Br)ccc1F)C(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CC1CCC2CC(C)C(C)C2C(C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC2CCCC2CC1
|
<SMILES>
COc1ccc(-c2ccc3nc(N)nc(NN)c3c2)cc1OC
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ccc3ncncc3c2)cc1
|
<CANONICAL>
O=C(c1cc(Cl)ccc1F)N1CCCOCC1
<RANDOMIZED>
c1cc(Cl)cc(C(=O)N2CCOCCC2)c1F
|
<SMILES>
C[NH+](C)Cc1cnc(C[NH+]2Cc3cnn(-c4ccc(F)cc4)c3CC(C)(C)C2)s1
<RANDOM_SMILES>
c1nn(-c2ccc(cc2)F)c2c1C[NH+](Cc1sc(C[NH+](C)C)cn1)CC(C2)(C)C C[NH+](C)Cc1sc(C[NH+]2CC(C)(Cc3c(C2)cnn3-c2ccc(F)cc2)C)nc1 s1c(cnc1C[NH+]1Cc2cnn(c2CC(C1)(C)C)-c1ccc(F)cc1)C[NH+](C)C
<SELFIES>
[C][NH1+1][Branch1][C][C][C][C][=C][N][=C][B... |
<SMILES>
O=C(c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1)N1CCC2(CC1)OCCO2
<RANDOM_SMILES>
O=C(c1cn(c(=O)cc1)Cc1ccc(Cl)c(Cl)c1)N1CCC2(CC1)OCCO2 c1(C(N2CCC3(CC2)OCCO3)=O)ccc(n(Cc2ccc(c(Cl)c2)Cl)c1)=O C1COC2(O1)CCN(CC2)C(c1cn(c(=O)cc1)Cc1ccc(c(Cl)c1)Cl)=O
<SELFIES>
[O][=C][Branch2][Ring1][=N][C][C][=C][C][=Branch1][C][=O][N][Branc... |
<CANONICAL>
O=C([O-])C(Cc1c[nH]c2ccccc12)Nc1cc(-c2ccccn2)no1
<RANDOMIZED>
C([O-])(=O)C(Nc1cc(no1)-c1ncccc1)Cc1c2c([nH]c1)cccc2
|
<SMILES>
CCn1c(SCC(N)=O)nnc1C(NC(=O)c1ccc(C)cc1)C(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC(N)=O [11*]S[11*] [4*]C([8*])C(C)C [9*]n1c([14*])nnc1[14*] [5*]N[5*] [8*]CC [1*]C([6*])=O [16*]c1ccc(C)cc1
|
<SMILES>
COc1cncc(-c2cc3c(-c4nc5c(-n6cnc(C)c6)cccc5[nH]4)n[nH]c3cn2)c1
<RANDOM_SMILES>
c1(nc2c(cccc2-n2cc(C)nc2)[nH]1)-c1n[nH]c2cnc(cc21)-c1cc(OC)cnc1 c1nc(cn1-c1cccc2[nH]c(-c3c4c(cnc(c4)-c4cc(cnc4)OC)[nH]n3)nc21)C c1(-c2cc3c(cn2)[nH]nc3-c2[nH]c3c(n2)c(-n2cnc(C)c2)ccc3)cc(OC)cnc1
<SELFIES>
[C][O][C][=C][N][=C][C][Br... |
<SMILES>
COc1cc(NC(=O)C(C)Oc2ccccc2C(C)(C)C)c(OC)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1cc([16*])c(Cl)cc1[16*] [1*]C(=O)C([4*])C [16*]c1ccccc1[16*] [8*]C(C)(C)C [3*]O[3*] [5*]N[5*] [3*]OC
|
<CANONICAL>
COC1COCC1NC(=O)N1CCCC1C[NH+]1CCCCC1
<RANDOMIZED>
C1N(C(C[NH+]2CCCCC2)CC1)C(NC1COCC1OC)=O
|
<SMILES>
N#CCC(O)Cc1ccc(C2=CCCC2)cc1
<RANDOM_SMILES>
c1(ccc(cc1)C1CCCC=1)CC(O)CC#N C1CC(c2ccc(cc2)CC(O)CC#N)=CC1 OC(Cc1ccc(C2CCCC=2)cc1)CC#N
<SELFIES>
[N][#C][C][C][Branch1][C][O][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][C][C][Ring1][Branch1][C][=C][Ring1][O]
<BRICS>
[8*]CC(O)CC#N [16*]c1ccc(C2=CCCC2)cc1
<SCAF... |
<SMILES>
Cn1nc(Cl)c(=O)cc1SC1CCCC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc(=O)c(Cl)nn1C [11*]S[11*] [15*]C1CCCC1
|
<SMILES>
CC(=O)c1ccc(Oc2ccc(C(=O)C(C)C)cc2)cc1
<RANDOM_SMILES>
CC(c1ccc(cc1)Oc1ccc(cc1)C(=O)C(C)C)=O c1(C(C)=O)ccc(Oc2ccc(C(C(C)C)=O)cc2)cc1 O(c1ccc(cc1)C(=O)C)c1ccc(C(C(C)C)=O)cc1
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][Bran... |
<SMILES>
Cc1cc(F)cc(NC(=O)c2csc(CC[NH3+])n2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1cscn1
|
<SMILES>
C=CCNc1cc(F)c(I)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]CC=C [16*]c1cc(F)c(I)c(F)c1
|
<SMILES>
Cc1nc(-c2cccc(Br)c2)ccc1C(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1 [5*]N[5*] [16*]c1cccc(Br)c1 [5*]N1CCC([15*])CC1 [14*]c1ccc([16*])c(C)n1 [1*]C([6*])=O
|
<SMILES>
Cc1ccc(CN(CC(=O)Nc2cccc(Br)c2)S(=O)(=O)c2c(C)cc(C)cc2C)cc1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1c(C)cc(C)cc1C [5*]N[5*] [16*]c1cccc(Br)c1 [4*]C[8*] [5*]N([5*])[5*] [16*]c1ccc(C)cc1 [1*]C(=O)C[4*]
|
<CANONICAL>
CC(C)c1ccc2c(Nc3cc(NC(=O)c4cccc(N(C)C)c4)ccc3Sc3ccc(NC(=O)[O-])cc3)ncnc2n1
<RANDOMIZED>
c1cc(ccc1NC([O-])=O)Sc1c(cc(cc1)NC(=O)c1cccc(c1)N(C)C)Nc1c2ccc(nc2ncn1)C(C)C
|
<SMILES>
CCN(CC)C(=O)CNC(=O)CSCC(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
COC(=O)c1cc(NS(=O)(=O)c2ccc(OCCCC(=O)[O-])c(F)c2)ccc1Cl
<RANDOMIZED>
C(C(=O)[O-])CCOc1ccc(S(Nc2cc(c(cc2)Cl)C(OC)=O)(=O)=O)cc1F
|
<CANONICAL>
Cn1c(CS(=O)Cc2c(Cl)cccc2Cl)nnc1SCc1ccc(Cl)cc1
<RANDOMIZED>
n1(c(SCc2ccc(Cl)cc2)nnc1CS(Cc1c(cccc1Cl)Cl)=O)C
|
<SMILES>
O=C([O-])CNc1nc(Nc2ccc(Cl)cc2Cl)cc(-c2cccc(OC(F)(F)F)c2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2cc(-c3ccccc3)ncn2)cc1
|
<SMILES>
COc1ccc(Br)c(C2([NH3+])CCC2)c1
<RANDOM_SMILES>
c1(C2([NH3+])CCC2)cc(OC)ccc1Br C1CCC1([NH3+])c1cc(ccc1Br)OC O(c1ccc(c(C2(CCC2)[NH3+])c1)Br)C
<SELFIES>
[C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][#Branch2][C][Branch1][C][NH3+1][C][C][C][Ring1][Branch1][=C][Ring1][N]
<BRICS>
[16*]c1ccc(Br)c([16*])c1 [3*]... |
<CANONICAL>
O=C(NC(CC[NH+]1C2CCCC1CC2)c1ccc(F)nc1)C1CCC(F)(F)CC1
<RANDOMIZED>
C1(C(NC(c2ccc(F)nc2)CC[NH+]2C3CCC2CCC3)=O)CCC(CC1)(F)F
|
<SMILES>
Cn1ncc(NC2CCC(=O)NC2)c(Br)c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCC(Nc2cn[nH]c(=O)c2)CN1
|
<SMILES>
CC[NH2+]C(C)c1cnc(N(CC)C2CCCC2)s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(NC2CCCC2)n1
|
<SMILES>
CCCCC1[NH2+]CN(CCCC2CCCC2)C1=O
<BRICS>
[MASK]
<ANSWER>
[10*]N1C[NH2+]C([13*])C1=O [8*]CCC[8*] [15*]C1CCCC1 [8*]CCCC
|
<SMILES>
O=C(C(F)F)N1CC2CCC1C2
<RANDOM_SMILES>
FC(C(N1C2CCC(C1)C2)=O)F C(C(F)F)(=O)N1C2CC(CC2)C1 C12CC(CC1)N(C(C(F)F)=O)C2
<SELFIES>
[O][=C][Branch1][=Branch1][C][Branch1][C][F][F][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1]
<BRICS>
[5*]N1CC2CCC1C2 [1*]C(=O)C(F)F
<SCAFFOLD>
C1CC2CC1CN2
<TAGS>
ring
|
<SMILES>
CC(C)C1CCN(C(C)(C[NH3+])Cc2ccc(Br)cc2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCN2CCCC2)cc1
|
<SMILES>
CC[NH+]1CCC(NC(=O)N2CC(OC)CC2c2n[nH]c(C)n2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC[NH2+]CC1)N1CCCC1c1nc[nH]n1
|
<CANONICAL>
O=C(NC(Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(F)cc1
<RANDOMIZED>
C(Cc1ccccc1)(NC(c1ccc(F)cc1)=O)c1[nH]c2ccccc2n1
|
<SMILES>
CN(C)C(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
<RANDOM_SMILES>
O=C(N(C)C)Cc1cc2c(=O)c3cc(-c4cn(nc4)C)cnc3ccc2cc1 c12c(ccc3c(c2=O)cc(cc3)CC(N(C)C)=O)ncc(c1)-c1cn(C)nc1 c1nn(cc1-c1cnc2ccc3ccc(cc3c(c2c1)=O)CC(N(C)C)=O)C
<SELFIES>
[C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=N][C][=C... |
<CANONICAL>
C=CCNC(=O)NC(=O)COc1ccc(Br)cc1C(=O)[O-]
<RANDOMIZED>
C(=O)(NC(=O)NCC=C)COc1c(C(=O)[O-])cc(Br)cc1
|
<SMILES>
N#Cc1ccc(N2CCC([NH3+])CC2)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CCCCC2)cc1
|
<CANONICAL>
COCCOCCOCCOCCSCCC(C)(C)NC(=O)OCc1ccccc1
<RANDOMIZED>
C(CC(C)(C)NC(OCc1ccccc1)=O)SCCOCCOCCOCCOC
|
<CANONICAL>
COc1ccccc1CN(Cc1cccc(F)c1)C(=O)NCC1CC[NH+](C)C1
<RANDOMIZED>
C[NH+]1CC(CNC(=O)N(Cc2cc(ccc2)F)Cc2c(cccc2)OC)CC1
|
<SMILES>
Cc1ccc(CCCNC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1
<RANDOM_SMILES>
c1ccccc1CS(=O)(N1CCC(CC1)C(NCCCc1ccc(C)cc1)=O)=O c1c(CCCNC(C2CCN(S(=O)(Cc3ccccc3)=O)CC2)=O)ccc(C)c1 O=C(NCCCc1ccc(C)cc1)C1CCN(S(Cc2ccccc2)(=O)=O)CC1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][C][N][C][=Branch1][C][=O][C][C][C][N]... |
<SMILES>
CCCN(CC1CC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C1CC1)CC2
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [5*]N1CCc2ccc(S([12*])(=O)=O)cc2C1 [4*]CCC [4*]C[8*] [5*]N([5*])[5*] [1*]C([6*])=O
|
<SMILES>
C=COC(COS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C)C1OC2OC(C)(C)OC2C1OC
<BRICS>
[MASK]
<ANSWER>
[4*]CC([4*])[8*] [3*]OC=C [8*]C(C)C [13*]C1OC2OC(C)(C)OC2C1[15*] [3*]OS(=O)(=O)c1c([16*])cc([16*])cc1[16*] [3*]OC
|
<CANONICAL>
COc1cc(OCCC(C)[NH3+])cc(OC)c1OC
<RANDOMIZED>
O(CCC(C)[NH3+])c1cc(OC)c(OC)c(OC)c1
|
<CANONICAL>
COc1ccc(C2C(CO)OCC[NH+]2Cc2cc(C#CCO)cs2)cc1OC
<RANDOMIZED>
c1(ccc(cc1OC)C1C(CO)OCC[NH+]1Cc1scc(C#CCO)c1)OC
|
<SMILES>
C[NH2+]C1c2sc(Cl)cc2CC1C
<RANDOM_SMILES>
CC1C(c2sc(Cl)cc2C1)[NH2+]C c1(Cl)cc2CC(C)C([NH2+]C)c2s1 c12CC(C)C([NH2+]C)c2sc(Cl)c1
<SELFIES>
[C][NH2+1][C][C][S][C][Branch1][C][Cl][=C][C][=Ring1][=Branch1][C][C][Ring1][=Branch2][C]
<BRICS>
C[NH2+]C1c2sc(Cl)cc2CC1C
<SCAFFOLD>
c1cc2c(s1)CCC2
<TAGS>
aromatic ring... |
<CANONICAL>
[NH3+]C1C2CC(O)C(C2)C1C(=O)[O-]
<RANDOMIZED>
C12CC(O)C(C1)C(C2[NH3+])C([O-])=O
|
<SMILES>
CCCNc1nc(-c2cscn2)nc2c1COCC2
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]CCC [14*]c1cscn1 [14*]c1nc([14*])c2c(n1)CCOC2
|
<SMILES>
O=c1ccc(-c2ccc3c(c2)[nH]c2ccncc23)c[nH]1
<RANDOM_SMILES>
c1cc(cc2[nH]c3c(cncc3)c12)-c1c[nH]c(=O)cc1 c1ncc2c3c([nH]c2c1)cc(-c1c[nH]c(=O)cc1)cc3 c1c(-c2c[nH]c(cc2)=O)cc2[nH]c3ccncc3c2c1
<SELFIES>
[O][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][C][... |
<CANONICAL>
C=CC1CC1(NC(=O)C1CC(SC)(c2ccc(-c3ccccc3)cc2)CN1C(=O)C(NC(=O)[O-])C(C)(C)CC(C)(C)C)C(=O)NS(=O)(=O)C1CC1
<RANDOMIZED>
N1(CC(c2ccc(-c3ccccc3)cc2)(SC)CC1C(=O)NC1(CC1C=C)C(NS(=O)(C1CC1)=O)=O)C(C(NC([O-])=O)C(C)(C)CC(C)(C)C)=O
|
<SMILES>
Cc1ccc(CNc2ccc(C#N)c([N+](=O)[O-])c2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [5*]N[5*] [4*]C[8*] [16*]c1ccc(C#N)c([N+](=O)[O-])c1
|
<CANONICAL>
CCC(C)(CCO)NC(=O)c1cc(C)no1
<RANDOMIZED>
C(CCO)(NC(c1onc(c1)C)=O)(C)CC
|
<SMILES>
CN1C(=O)c2ccccc2C(C)(OO)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1Cc2ccccc2C(=O)N1
|
<SMILES>
COC1(c2nc(-c3ccc(C[NH3+])cc3)cs2)CCCCC1
<RANDOM_SMILES>
COC1(CCCCC1)c1scc(n1)-c1ccc(C[NH3+])cc1 C1CCC(c2nc(cs2)-c2ccc(cc2)C[NH3+])(OC)CC1 O(C1(CCCCC1)c1nc(cs1)-c1ccc(C[NH3+])cc1)C
<SELFIES>
[C][O][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][NH3+1][C][=C][Ring1][Branc... |
<CANONICAL>
O=C([O-])CCc1ccc(N2CCCCC2)o1
<RANDOMIZED>
N1(CCCCC1)c1ccc(CCC([O-])=O)o1
|
<SMILES>
C=CCN(CCC)c1ccc(C=CC(=O)[O-])cn1
<RANDOM_SMILES>
C(=CC([O-])=O)c1ccc(N(CCC)CC=C)nc1 c1(ncc(C=CC([O-])=O)cc1)N(CC=C)CCC O=C([O-])C=Cc1cnc(cc1)N(CC=C)CCC
<SELFIES>
[C][=C][C][N][Branch1][Ring2][C][C][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=Branch1][C][=O][O-1][C][=N][Ring1][O]
<BRICS>
[14*]c1ccc([16*])... |
<SMILES>
COc1cccc(C2CCCN2C(=O)CSc2nncn2-c2ccc(C)c(Cl)c2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1nncn1-c1ccccc1)N1CCCC1c1ccccc1
|
<SMILES>
Cc1ccc(C)c(NC(=O)c2c(O)cccc2O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
NC(=O)c1nc2cc(Br)ccc2s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2scnc2c1
|
<SMILES>
CCCNc1cc(C(=O)NCc2ccccc2F)nc(-c2ccccc2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1ccnc(-c2ccccc2)n1
|
<SMILES>
CN(c1ccccc1)c1ccccc1C(=O)NC1=[NH+]CCS1
<RANDOM_SMILES>
CN(c1ccccc1)c1c(C(NC2SCC[NH+]=2)=O)cccc1 N(C(=O)c1c(cccc1)N(c1ccccc1)C)C1SCC[NH+]=1 N(C1SCC[NH+]=1)C(=O)c1ccccc1N(c1ccccc1)C
<SELFIES>
[C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][... |
<SMILES>
CC(C)(C)N1C(=O)CC(C(=O)[O-])C1c1ccccc1
<RANDOM_SMILES>
c1cc(C2N(C(CC2C([O-])=O)=O)C(C)(C)C)ccc1 CC(C)(N1C(CC(C1c1ccccc1)C(=O)[O-])=O)C N1(C(C(CC1=O)C(=O)[O-])c1ccccc1)C(C)(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][Ring1][=B... |
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