text stringlengths 37 3.91k |
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<SMILES>
Cc1cnc(Cl)c(C(F)F)c1CBr
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)F [16*]c1c(C)cnc(Cl)c1[16*] [8*]CBr
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<CANONICAL>
CC(C(=O)NCc1ccccc1F)[NH+]1CCCN(c2nccs2)CC1
<RANDOMIZED>
c1cnc(s1)N1CCC[NH+](CC1)C(C(NCc1c(F)cccc1)=O)C
|
<SMILES>
COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3cc(C)on3)cc2)cc1OC
<RANDOM_SMILES>
c1([N-]S(=O)(c2ccc(cc2)NS(=O)(c2ccc(OC)c(OC)c2)=O)=O)noc(C)c1 O=S(=O)([N-]c1noc(c1)C)c1ccc(cc1)NS(=O)(c1cc(c(OC)cc1)OC)=O c1(onc([N-]S(=O)(c2ccc(NS(=O)(c3cc(OC)c(cc3)OC)=O)cc2)=O)c1)C
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring2][=Br... |
<SMILES>
CC(=O)c1ccc(CC[NH+]2CCOCC2)cc1
<RANDOM_SMILES>
c1cc(ccc1C(=O)C)CC[NH+]1CCOCC1 c1(C(=O)C)ccc(cc1)CC[NH+]1CCOCC1 c1(CC[NH+]2CCOCC2)ccc(cc1)C(C)=O
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][C][NH1+1][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C]
<BRICS>
[6*]C(C)=O [16*]c1ccc([16*])cc1 ... |
<SMILES>
COc1cccc(OC)c1C(=O)Nc1cc(C)c([N+](=O)[O-])cn1
<RANDOM_SMILES>
c1(NC(=O)c2c(cccc2OC)OC)cc(c([N+](=O)[O-])cn1)C c1(c(C(=O)Nc2cc(c(cn2)[N+](=O)[O-])C)c(ccc1)OC)OC O(C)c1c(c(OC)ccc1)C(=O)Nc1cc(c([N+]([O-])=O)cn1)C
<SELFIES>
[C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N]... |
<CANONICAL>
O=C(c1cccc(NC(=O)N(CC2CC2)C2CCCCC2)c1)N1CCc2ccccc21
<RANDOMIZED>
C1CC1CN(C1CCCCC1)C(=O)Nc1cccc(c1)C(=O)N1c2ccccc2CC1
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<SMILES>
O=C(c1cc2nc(-c3ccc(Cl)s3)cc(C(F)(F)F)n2n1)N1N=C(c2ccccc2)CC1c1cc(Br)ccc1O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cc2nc(-c3cccs3)ccn2n1)N1N=C(c2ccccc2)CC1c1ccccc1
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<SMILES>
CCCCc1ccc(Oc2nc(NN)c(Cl)cc2Cl)cc1
<RANDOM_SMILES>
c1(Cl)cc(Cl)c(NN)nc1Oc1ccc(CCCC)cc1 c1(c(cc(c(Oc2ccc(CCCC)cc2)n1)Cl)Cl)NN Clc1c(Oc2ccc(CCCC)cc2)nc(c(c1)Cl)NN
<SELFIES>
[C][C][C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][=N][C][Branch1][Ring1][N][N][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][Cl][C][=C][Ri... |
<SMILES>
CC(=O)OC1(C)C=CC(=O)C1C1CCCCC1
<RANDOM_SMILES>
C1=CC(C(C2CCCCC2)C1(OC(C)=O)C)=O C1C(OC(=O)C)(C(C(C=1)=O)C1CCCCC1)C C1=CC(C(C1(C)OC(C)=O)C1CCCCC1)=O
<SELFIES>
[C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1]
<BRICS>
[1*]C(C)=O [15... |
<SMILES>
CC=C(CC)COC(C)=NNCCC(C)C
<RANDOM_SMILES>
CC=C(COC(=NNCCC(C)C)C)CC N(NCCC(C)C)=C(C)OCC(=CC)CC C(C(=CC)COC(C)=NNCCC(C)C)C
<SELFIES>
[C][C][=C][Branch1][Ring1][C][C][C][O][C][Branch1][C][C][=N][N][C][C][C][Branch1][C][C][C]
<BRICS>
[4*]CC([7*])CC [3*]OC(C)=NNCCC(C)C [7*]CC
<SCAFFOLD>
<TAGS>
|
<CANONICAL>
CCCNC(=O)c1ccc(Cl)c(NC(=O)C[NH+]2CCC(C(=O)N3CCCC3C(=O)Nc3ccc(Cl)c(C(=O)N4CCOCC4)c3)CC2)c1
<RANDOMIZED>
c1c(C(=O)NCCC)cc(c(c1)Cl)NC(=O)C[NH+]1CCC(C(N2C(C(=O)Nc3ccc(Cl)c(C(N4CCOCC4)=O)c3)CCC2)=O)CC1
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<SMILES>
COC(OC(C)C)C(=O)C1CC2=CC(=O)CCC2(C)C2=CCC3(C)C(CCC34CCC(=O)O4)C21
<BRICS>
[MASK]
<ANSWER>
[3*]OC [4*]C([4*])C([6*])=O [3*]O[3*] [4*]C(C)C [15*]C1CC2=CC(=O)CCC2(C)C2=CCC3(C)C(CCC34CCC(=O)O4)C21
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<CANONICAL>
CCc1cc(NCC(C)(C)C[NH+](C)C)nc(C)n1
<RANDOMIZED>
C[NH+](CC(CNc1cc(nc(C)n1)CC)(C)C)C
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<SMILES>
CSc1ccc(NC(=O)c2cc(NC(=O)C3C(c4cc(Cl)cc(Cl)c4)C3(Cl)Cl)ccc2Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]SC [16*]c1ccc([16*])cc1 [15*]C1C([15*])C1(Cl)Cl [5*]N[5*] [16*]c1ccc(Cl)c([16*])c1 [1*]C([6*])=O [16*]c1cc(Cl)cc(Cl)c1
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<SMILES>
CC1=C(C#N)C(c2ccc(C#N)cc2S(=O)(=O)CCO)NC(=O)N1c1cccc(CF)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C#N)cc1S(=O)(=O)CCO [16*]c1cccc([16*])c1 [8*]CF [10*]N1C(=O)NC([13*])C(C#N)=C1C
|
<SMILES>
CC1CCCN1C(=O)NCc1cc(Cl)ccc1C[NH+]1CC(O)C1
<RANDOM_SMILES>
C1CCC(N1C(NCc1c(C[NH+]2CC(C2)O)ccc(Cl)c1)=O)C C1(C[NH+](C1)Cc1ccc(cc1CNC(=O)N1CCCC1C)Cl)O c1c(Cl)cc(c(c1)C[NH+]1CC(O)C1)CNC(N1C(C)CCC1)=O
<SELFIES>
[C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring... |
<SMILES>
C[NH2+]Cc1c(OCc2ccn(C)n2)ccc2ccccc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2cc(OCc3cc[nH]n3)ccc2c1
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<SMILES>
Cc1ccccc1C=CC(=O)NCc1cn[nH]c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=Cc1ccccc1)NCc1cn[nH]c1
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<SMILES>
O=C(c1ccccc1)N(CC1CCCCC1)C1CCCCC1O
<RANDOM_SMILES>
C1(CCCCC1)CN(C(=O)c1ccccc1)C1CCCCC1O C1C(CCCC1)CN(C(=O)c1ccccc1)C1CCCCC1O N(CC1CCCCC1)(C(=O)c1ccccc1)C1C(CCCC1)O
<SELFIES>
[O][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][... |
<SMILES>
C[NH+](C)CCN(Cc1ccccc1)C(=O)Cc1csc(-c2ccccc2)n1
<RANDOM_SMILES>
c1(-c2scc(CC(N(Cc3ccccc3)CC[NH+](C)C)=O)n2)ccccc1 c1(-c2scc(n2)CC(=O)N(CC[NH+](C)C)Cc2ccccc2)ccccc1 c1ccccc1CN(C(=O)Cc1nc(-c2ccccc2)sc1)CC[NH+](C)C
<SELFIES>
[C][NH1+1][Branch1][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=... |
<SMILES>
O=C(Nc1ccc(Cl)cc1Cl)c1cnc(NCC2CCCO2)cn1
<RANDOM_SMILES>
Clc1ccc(NC(c2ncc(nc2)NCC2CCCO2)=O)c(Cl)c1 c1cc(c(Cl)cc1Cl)NC(c1cnc(cn1)NCC1CCCO1)=O C(Nc1cnc(C(Nc2c(cc(cc2)Cl)Cl)=O)cn1)C1CCCO1
<SELFIES>
[O][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][N][=C][Branch1][#Branch2]... |
<SMILES>
CC(C)COC(=O)C([NH3+])C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CNc1cnc(-c2ccc(O)cc2)nc1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [16*]c1ccc(O)cc1 [14*]c1ncc([16*])cn1
|
<CANONICAL>
CCOC1C(Cl)C2(CC2)C12CC2
<RANDOMIZED>
O(CC)C1C(Cl)C2(C31CC3)CC2
|
<CANONICAL>
COc1ccc(C(=O)NC(=O)N(SC)C2CCCCC2)cc1Br
<RANDOMIZED>
c1cc(OC)c(cc1C(NC(N(C1CCCCC1)SC)=O)=O)Br
|
<CANONICAL>
C(=Cc1nc(NCc2cncnc2)c2ccncc2n1)c1ccccc1
<RANDOMIZED>
c1c2nc(C=Cc3ccccc3)nc(c2ccn1)NCc1cncnc1
|
<SMILES>
CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4c6ccccc6ccc4n5-c4ccccc4)cc3)cc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N(c2ccc(-c3ccc4c(c3)c3c5ccccc5ccc3n4-c3ccccc3)cc2)c2ccc3c(c2)Cc2ccccc2-3)cc1
|
<SMILES>
CC[NH+](CC(C)C(=O)[O-])C1CCC(C)(C)CC1C
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCCCC1
|
<SMILES>
COCc1nc(C)c(C(=O)NCC(C(=O)[O-])c2ccc(F)cc2)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc(C)c([14*])s1 [4*]CC([8*])C(=O)[O-] [16*]c1ccc(F)cc1 [5*]N[5*] [4*]C[8*] [1*]C([6*])=O [3*]OC
|
<SMILES>
C=C(C)C(C)CC(O)CC(O)C1OC(C)(C)OC1C(C)CC1COC(C)(C)O1
<RANDOM_SMILES>
O1C(C(OC1(C)C)C(CC1OC(C)(C)OC1)C)C(CC(O)CC(C)C(=C)C)O C(C(C)=C)(CC(O)CC(O)C1C(C(C)CC2OC(C)(OC2)C)OC(C)(O1)C)C OC(CC(C1C(C(C)CC2OC(C)(C)OC2)OC(C)(O1)C)O)CC(C)C(=C)C
<SELFIES>
[C][=C][Branch1][C][C][C][Branch1][C][C][C][C][Branch1][C][O][C][C... |
<SMILES>
CC=CCOc1ccc(C)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
|
<SMILES>
COC(=O)C(OC(C)(C)C)c1c(-c2ccc(C)cc2)c2ccn(CC(=O)OC(C)(C)C)c2c(=O)n1C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])[8*] [1*]C(=O)C[8*] [3*]O[3*] [16*]c1ccc(C)cc1 [9*]n1ccc2c([16*])c([14*])n(C)c(=O)c21 [4*]C(C)(C)C [3*]OC
|
<SMILES>
COC(=O)Cc1cc(Cl)c(Cl)cc1C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [16*]c1cc(Cl)c(Cl)cc1C [3*]OC
|
<SMILES>
CCN(CC)c1ncnc(Nc2ccc(Cl)cc2)c1N
<RANDOM_SMILES>
N(c1ncnc(Nc2ccc(cc2)Cl)c1N)(CC)CC CCN(c1c(N)c(ncn1)Nc1ccc(cc1)Cl)CC n1cnc(Nc2ccc(cc2)Cl)c(c1N(CC)CC)N
<SELFIES>
[C][C][N][Branch1][Ring1][C][C][C][=N][C][=N][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][=C][N]
<BRICS>
[4... |
<SMILES>
Cc1cccc(-c2cncc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCN([5*])CC1 [16*]c1cccc([16*])c1 [8*]C(F)(F)F [16*]c1cccc(C)c1 [14*]c1cncc([14*])n1
|
<SMILES>
COc1ccc(C(=O)N(C(=O)c2ccc(OC)cc2)C2=C(Br)C(=O)c3ccccc3C2=O)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N([5*])C1=C(Br)C(=O)c2ccccc2C1=O [16*]c1ccc([16*])cc1 [1*]C([6*])=O [3*]OC
|
<SMILES>
CCc1c(N)c(C#N)cc(C(=O)[O-])c1[O-]
<BRICS>
[MASK]
<ANSWER>
[8*]CC [6*]C(=O)[O-] [16*]c1cc(C#N)c(N)c([16*])c1[O-]
|
<SMILES>
CCCC(C)CN1CC(CCC)[NH2+]CC1C1CC1
<RANDOM_SMILES>
C1CC1C1C[NH2+]C(CCC)CN1CC(C)CCC CCCC1[NH2+]CC(C2CC2)N(C1)CC(CCC)C CCCC(C)CN1C(C[NH2+]C(C1)CCC)C1CC1
<SELFIES>
[C][C][C][C][Branch1][C][C][C][N][C][C][Branch1][Ring2][C][C][C][NH2+1][C][C][Ring1][=Branch2][C][C][C][Ring1][Ring1]
<BRICS>
[5*]N1CC([13*])[NH2+]CC... |
<SMILES>
O=C([O-])C(Cl)(Cl)c1cccc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc2ccccc12 [8*]C(Cl)(Cl)C(=O)[O-]
|
<CANONICAL>
[C-]#[N+]c1ncc(N2C(=O)C3(CCC3)N(c3ccc(C(=O)NCCC[NH+]4CCCC4)c(F)c3)C2=S)cc1C
<RANDOMIZED>
[NH+]1(CCCC1)CCCNC(=O)c1c(cc(N2C3(CCC3)C(N(c3cnc(c(c3)C)[N+]#[C-])C2=S)=O)cc1)F
|
<SMILES>
CCNc1nc(N)c(C(=O)NCC[NH+](C)C2CCCC2)s1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [14*]c1nc(N)c([14*])s1 [15*]C1CCCC1 [4*]CC [5*]N[5*] [4*]CC[4*] [1*]C([6*])=O
|
<SMILES>
[NH3+]CCCCCCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O
<RANDOM_SMILES>
c1nc2n(C3C(O)C(C(O3)CO)O)cnc2c(NCCCCCC[NH3+])n1 C(CCCCCNc1ncnc2n(C3OC(CO)C(C3O)O)cnc21)[NH3+] C1(O)C(n2cnc3c(ncnc23)NCCCCCC[NH3+])OC(C1O)CO
<SELFIES>
[NH3+1][C][C][C][C][C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C... |
<SMILES>
CC(C)Oc1ccccc1NC(=O)N(CC[NH+](C)C)CC1CCCO1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*][NH+](C)C [13*]C1CCCO1 [3*]O[3*] [4*]C(C)C [5*]N[5*] [4*]CC[4*] [4*]C[8*] [5*]N([5*])[5*] [1*]C([1*])=O
|
<SMILES>
C=CNc1ncnc(NC)c1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncnc1
|
<SMILES>
O=C(CC(=O)Nc1cccc(C(F)(F)F)c1)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [8*]C(F)(F)F [16*]c1cccc([16*])c1 [1*]C(=O)CC(=O)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1
|
<SMILES>
CCCCCCOc1c(Br)cc(C=O)cc1OCC
<BRICS>
[MASK]
<ANSWER>
[4*]CCCCCC [4*]CC [3*]O[3*] [16*]c1cc(C=O)cc(Br)c1[16*]
|
<SMILES>
CCC(C)[NH+](C)Cc1ccccc1C(=O)NN
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [16*]c1ccccc1[16*] [6*]C(=O)NN [4*]C[8*] [4*]C(C)CC
|
<CANONICAL>
C[NH+]=C(NCc1ccc(C(=O)NCC(N)=O)cc1)NCC(C)(C)c1ccccc1
<RANDOMIZED>
N(C(c1ccc(CNC(NCC(c2ccccc2)(C)C)=[NH+]C)cc1)=O)CC(=O)N
|
<SMILES>
CCn1c(-c2ccc(Br)o2)c[nH+]c1Br
<RANDOM_SMILES>
c1c(oc(c1)Br)-c1c[nH+]c(Br)n1CC c1(c[nH+]c(Br)n1CC)-c1ccc(Br)o1 o1c(-c2c[nH+]c(Br)n2CC)ccc1Br
<SELFIES>
[C][C][N][C][Branch1][O][C][=C][C][=C][Branch1][C][Br][O][Ring1][=Branch1][=C][NH1+1][=C][Ring1][O][Br]
<BRICS>
[8*]CC [9*]n1c([14*])c[nH+]c1Br [14*]c1ccc(Br... |
<SMILES>
CC(=O)c1ccc(Nc2ncnc(N3CC[NH+](Cc4ccccc4)CC3)c2N)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C[NH+]2CCN(c3cc(Nc4ccccc4)ncn3)CC2)cc1
|
<SMILES>
C=CCCOC(C)C(=O)N1CCCC([NH+]2CCCC2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CNCC([NH+]2CCCC2)C1
|
<SMILES>
O=[N+]([O-])c1nccn1CCC[NH2+]Cc1cccc(C(F)(F)F)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [16*]c1cccc([16*])c1 [8*]C(F)(F)F [9*]n1ccnc1[N+](=O)[O-] [4*]C[8*] [5*][NH2+][5*]
|
<SMILES>
Cc1cc(C)c2cc3c(N)ncnc3nc2c1
<RANDOM_SMILES>
c1c2c(nc3c1c(C)cc(c3)C)ncnc2N c1c2c(cc3c(ncnc3n2)N)c(C)cc1C Cc1cc(C)c2c(c1)nc1ncnc(N)c1c2
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][C][=C][C][Branch1][C][N][=N][C][=N][C][Ring1][#Branch1][=N][C][Ring1][O][=C][Ring1][S]
<BRICS>
Cc1cc(C)c2cc3c(N)ncnc3nc2c1
<SCAFF... |
<SMILES>
Cc1c[nH+]c2sc(C(=O)[O-])c(-c3cccc(F)c3)n12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2csc3[nH+]ccn23)cc1
|
<CANONICAL>
COC(=O)c1cccc(NC(=O)c2cc(C)nc(Nc3ccc(C#N)cc3)n2)c1
<RANDOMIZED>
N(C(=O)c1nc(Nc2ccc(cc2)C#N)nc(C)c1)c1cccc(C(=O)OC)c1
|
<SMILES>
CCCNC(=O)c1coc(CN(CCC)C(=O)Cc2ccccc2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccccc1)NCc1ncco1
|
<SMILES>
Cc1ccc(-n2ccc3c(cnc4ncnn43)c2=O)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(Cl)c1 [9*]n1ccc2c(cnc3ncnn32)c1=O
|
<SMILES>
C=CCC1C(C(C)O)OC(C)(C)N1C(=O)OC(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)O [3*]O[3*] [5*]N1C([13*])C([13*])OC1(C)C [8*]CC=C [1*]C([1*])=O [4*]C(C)(C)C
|
<SMILES>
CCCc1nc2ccc(C(C[NH3+])C3CCCC3)cc2[nH]1
<BRICS>
[MASK]
<ANSWER>
[8*]C([8*])C[NH3+] [14*]c1nc2ccc([16*])cc2[nH]1 [15*]C1CCCC1 [8*]CCC
|
<SMILES>
CCOc1cccc(C2=C(O)C(=O)N(c3ccc(C)c(Cl)c3)C2c2ccc(OC)c(Cl)c2)c1
<RANDOM_SMILES>
c1c(OCC)cc(cc1)C1C(N(C(=O)C=1O)c1ccc(c(Cl)c1)C)c1cc(Cl)c(cc1)OC C1(O)=C(c2cc(OCC)ccc2)C(c2ccc(OC)c(Cl)c2)N(c2ccc(c(c2)Cl)C)C1=O c1(OC)ccc(cc1Cl)C1C(c2cc(OCC)ccc2)=C(C(N1c1cc(c(C)cc1)Cl)=O)O
<SELFIES>
[C][C][O][C][=C][C][=C][C][Bra... |
<SMILES>
CCSCC(COc1ccc(C)cc1)OC[NH+]1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCCOC[NH+]2CCCCC2)cc1
|
<CANONICAL>
CC(C)CC(=O)N1CC(C)(C)[NH2+]CC1CC(C)C
<RANDOMIZED>
CC(CC(=O)N1C(C[NH2+]C(C1)(C)C)CC(C)C)C
|
<CANONICAL>
COC(=O)Cn1c(=O)c(C(=O)COC(=O)c2c(C)cc(C)cc2C)c(N)n(Cc2ccccc2)c1=O
<RANDOMIZED>
c1c(C)cc(C)c(C(=O)OCC(=O)c2c(=O)n(CC(=O)OC)c(n(Cc3ccccc3)c2N)=O)c1C
|
<CANONICAL>
CC(C)[NH2+]CC1CCC[NH+](C)C1c1cc(Br)ccc1Cl
<RANDOMIZED>
CC(C)[NH2+]CC1C([NH+](CCC1)C)c1cc(ccc1Cl)Br
|
<CANONICAL>
CCC1CCC(C(NN)C2([NH+](C)C)CCC(C)CC2)CC1
<RANDOMIZED>
C1(CC)CCC(C(C2(CCC(C)CC2)[NH+](C)C)NN)CC1
|
<SMILES>
CC(NC(=O)COC(=O)CNC(=O)C=Cc1ccccc1)C12CC3CC(CC(C3)C1)C2
<RANDOM_SMILES>
C1C2CC3(CC(CC1C3)C2)C(NC(COC(CNC(C=Cc1ccccc1)=O)=O)=O)C C12(CC3CC(CC(C3)C2)C1)C(C)NC(COC(=O)CNC(C=Cc1ccccc1)=O)=O C12CC3(C(NC(=O)COC(=O)CNC(C=Cc4ccccc4)=O)C)CC(CC(C2)C3)C1
<SELFIES>
[C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][O]... |
<SMILES>
C=CCn1c(SCC(C)O)nc2c1c(=O)[nH]c(=O)n2C
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
|
<SMILES>
Cc1ccc(S(=O)(=O)n2cc(-c3nc(F)c(F)cc3F)c3cc(F)cnc32)cc1
<RANDOM_SMILES>
c1cc(C)ccc1S(=O)(=O)n1c2c(c(-c3nc(c(F)cc3F)F)c1)cc(cn2)F c1cc(ccc1S(=O)(n1cc(c2cc(cnc12)F)-c1c(F)cc(F)c(F)n1)=O)C c1(F)cc(F)c(-c2cn(S(=O)(c3ccc(cc3)C)=O)c3ncc(cc32)F)nc1F
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1]... |
<SMILES>
CC(OC(=O)C(C)C(C)O)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C(C)C(C)O [3*]O[3*] [16*]c1ccccc1 [4*]C([8*])C
|
<SMILES>
CC(C)Nc1cccc(CNC(=O)CC(O)c2ccccc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1ccccc1)NCc1ccccc1
|
<SMILES>
Cc1cc(C)c(N=Nc2ccccc2)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N=Nc2ccccc2)cc1
|
<SMILES>
COc1ccc(OC)c(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1ccccc1
|
<CANONICAL>
CCn1ncc(Br)c1C1(O)CCc2ccc(C)cc21
<RANDOMIZED>
c1c(c(C2(CCc3c2cc(cc3)C)O)n(n1)CC)Br
|
<SMILES>
CCCCCCc1ccc(CC(=O)Cc2ccccc2)cc1
<RANDOM_SMILES>
c1c(cccc1)CC(Cc1ccc(CCCCCC)cc1)=O c1c(cccc1)CC(Cc1ccc(cc1)CCCCCC)=O O=C(Cc1ccc(cc1)CCCCCC)Cc1ccccc1
<SELFIES>
[C][C][C][C][C][C][C][=C][C][=C][Branch1][#C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S]
<BRICS>
[16*]c1ccc([16... |
<SMILES>
CSCCCOc1cccc2c1NCCC2
<BRICS>
[MASK]
<ANSWER>
[11*]SC [3*]O[3*] [4*]CCC[4*] [16*]c1cccc2c1NCCC2
|
<CANONICAL>
CC(C)(C)c1ccc(-c2nnc(SCC(=O)c3ccc(Br)cc3)n2N)cc1
<RANDOMIZED>
c1(SCC(=O)c2ccc(cc2)Br)nnc(n1N)-c1ccc(cc1)C(C)(C)C
|
<SMILES>
CC1CC(=O)C2=C(C1)Nc1ncnn1C2c1ccc2c(c1)OCCO2
<RANDOM_SMILES>
CC1CC2=C(C(c3cc4OCCOc4cc3)n3c(ncn3)N2)C(=O)C1 n1n2C(c3cc4c(OCCO4)cc3)C3C(=O)CC(CC=3Nc2nc1)C C1(c2ccc3OCCOc3c2)n2ncnc2NC2CC(CC(C1=2)=O)C
<SELFIES>
[C][C][C][C][=Branch1][C][=O][C][=C][Branch1][Ring2][C][Ring1][#Branch1][N][C][=N][C][=N][N][Ring1][Br... |
<SMILES>
O=C([O-])CNC(=O)C1=C([O-])CCN(Cc2ccc(-c3ccc(F)cc3)cc2F)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=CCCN1Cc1ccc(-c2ccccc2)cc1
|
<SMILES>
CCc1c(C)[nH]n(-c2ccc(Br)cc2)c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1cc[nH]n1-c1ccccc1
|
<SMILES>
CC(C)COCC[NH+](C)Cc1cn2c(n1)CCCC2
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [3*]O[3*] [4*]CC[4*] [4*]C[8*] [14*]c1cn2c(n1)CCCC2 [4*]CC(C)C
|
<SMILES>
CCOC(C)(C)c1noc(CC(=O)C2CC2)n1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [4*]CC [3*]O[3*] [6*]C(=O)C[8*] [14*]c1noc([14*])n1 [4*]C([8*])(C)C
|
<SMILES>
O=C(NN=C(Cc1ncc[nH]1)c1ccccc1)c1cccnc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NN=C(Cc1ncc[nH]1)c1ccccc1)c1cccnc1
|
<CANONICAL>
CN(CC(=O)OCc1ccccc1)NC(=O)CC(CCN=[N+]=[N-])NC(=O)C(CCC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
<RANDOMIZED>
C(C(=O)OCc1ccccc1)N(C)NC(CC(NC(=O)C(NC(OC(C)(C)C)=O)CCC(OCc1ccccc1)=O)CCN=[N+]=[N-])=O
|
<SMILES>
CC1=C(C)C(C)C([Si](C)(C)NCC[NH+](C)C)=C1C
<BRICS>
[MASK]
<ANSWER>
[4*]CCN[Si](C)(C)C1=C(C)C(C)=C(C)C1C [5*][NH+](C)C
|
<CANONICAL>
Cc1ccc(C(C)(C)NC(=O)C2CCCc3nn(C)cc32)cn1
<RANDOMIZED>
Cc1ncc(cc1)C(C)(C)NC(=O)C1CCCc2c1cn(C)n2
|
<CANONICAL>
CCNc1n[nH]c(-c2ccc(F)cc2)c1-c1ccc(=O)n(-c2ccccc2C)n1
<RANDOMIZED>
CCNc1c(-c2nn(-c3c(cccc3)C)c(cc2)=O)c(-c2ccc(F)cc2)[nH]n1
|
<SMILES>
Cc1ccc(C=C(C#N)C(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[7*]C[8*] [16*]c1ccc(C)c([N+](=O)[O-])c1 [16*]c1ccc(F)cc1 [6*]C(=O)C([7*])C#N
|
<CANONICAL>
CCN(CC(C)(C)O)S(=O)(=O)c1ccc(CC[NH3+])s1
<RANDOMIZED>
CCN(S(=O)(=O)c1sc(cc1)CC[NH3+])CC(C)(O)C
|
<SMILES>
NS(=O)(=O)c1ccc(CNc2ncnc3c2sc2ncccc23)cc1
<RANDOM_SMILES>
c1nc(c2sc3ncccc3c2n1)NCc1ccc(S(=O)(=O)N)cc1 c1(ncnc2c3c(sc12)nccc3)NCc1ccc(cc1)S(=O)(N)=O c12sc3ncccc3c1ncnc2NCc1ccc(cc1)S(=O)(=O)N
<SELFIES>
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=N][C][=N][C][=C][... |
<SMILES>
COCCCC(NC(=O)NCC(C)(C)[NH+](C)C)C(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CC[NH+](CC)CC(=O)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
O=C(COc1ccc2[nH]c3ccccc3c(=O)c2c1)Nc1ccccc1OC(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccc2[nH]c3ccccc3c(=O)c2c1)Nc1ccccc1
|
<CANONICAL>
C(=Cc1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)cc1)c1ccc(-c2ccc(N(c3cc4ccccc4c4ccccc34)c3cc4ccccc4c4ccccc34)cc2)cc1
<RANDOMIZED>
c1cc(N(c2cc3c(c4ccccc42)cccc3)c2cc3c(c4ccccc42)cccc3)ccc1-c1ccc(C=Cc2ccc(-c3ccc(N(c4cc5ccccc5c5c4cccc5)c4c5ccccc5c5ccccc5c4)cc3)cc2)cc1
|
<SMILES>
CCOC(=O)N1CCN(c2ccc(C(N)=S)cc2Cl)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C(N)=S)cc1Cl [4*]CC [3*]O[3*] [5*]N1CCN([5*])CC1 [1*]C([1*])=O
|
<CANONICAL>
Cc1cc(OCc2ccc(Br)cc2)c(C(N)=[NH+]O)c(C)n1
<RANDOMIZED>
NC(=[NH+]O)c1c(cc(C)nc1C)OCc1ccc(cc1)Br
|
<SMILES>
COc1ccc(-c2cc(C(=O)NCCSc3ccccc3)no2)cc1
<RANDOM_SMILES>
n1c(C(NCCSc2ccccc2)=O)cc(-c2ccc(OC)cc2)o1 c1(ccccc1)SCCNC(c1noc(c1)-c1ccc(cc1)OC)=O C(c1cc(-c2ccc(OC)cc2)on1)(NCCSc1ccccc1)=O
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][C... |
<SMILES>
CS(=O)(=O)c1ccc(-c2c[nH+]c3ccc(-c4ccc(C(F)(F)F)c(F)c4)nn23)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c(F)c1 [8*]C(F)(F)F [16*]c1ccc(S(C)(=O)=O)cc1 [14*]c1ccc2[nH+]cc([14*])n2n1
|
<CANONICAL>
CS(=O)(=O)c1nccc(NC(c2ccc(F)cc2)C(c2cccnc2)c2cccnc2)n1
<RANDOMIZED>
c1cc(F)ccc1C(Nc1ccnc(S(=O)(C)=O)n1)C(c1cccnc1)c1cnccc1
|
<CANONICAL>
CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)Cl)c(C(=O)c2ccccc2)n2ccc3ccccc3c12
<RANDOMIZED>
FC(C(F)(F)C(F)(F)c1c(C(=O)OCC)c2n(c1C(=O)c1ccccc1)ccc1ccccc12)(Cl)F
|
<SMILES>
COc1ccc(-c2cc(-c3cccc(F)c3)c3c(N)c(C(=O)Nc4c[n+](N5CCCCC5)no4)sc3n2)cc1
<RANDOM_SMILES>
c1(ccc(OC)cc1)-c1cc(-c2cccc(F)c2)c2c(c(sc2n1)C(=O)Nc1on[n+](N2CCCCC2)c1)N n1c2sc(C(=O)Nc3c[n+](no3)N3CCCCC3)c(c2c(cc1-c1ccc(cc1)OC)-c1cccc(F)c1)N c1(cc(-c2c3c(sc(C(=O)Nc4on[n+](N5CCCCC5)c4)c3N)nc(c2)-c2ccc(cc2)OC)ccc1)F
... |
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