text stringlengths 37 3.91k |
|---|
<SMILES>
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N2CC3CC2CS3(=O)=O)nc1C1CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC2CC1CS2(=O)=O [15*]C1CC1 [5*]N[5*] [1*]C([6*])=O [14*]c1ncc([16*])c([14*])n1 [15*]C1C2CC3CC1CC(O)(C3)C2
|
<SMILES>
CC(c1cccc(Cl)c1)N(C)C(=O)c1cc(Cl)ccc1N
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)c1ccccc1
|
<SMILES>
CC(C)OC(=O)OC1C=CCC([NH2+]C(C)(C)C)CCC1
<RANDOM_SMILES>
C1(CCCC(OC(=O)OC(C)C)C=CC1)[NH2+]C(C)(C)C O=C(OC1C=CCC([NH2+]C(C)(C)C)CCC1)OC(C)C CC(C)(C)[NH2+]C1CCCC(C=CC1)OC(=O)OC(C)C
<SELFIES>
[C][C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][C][=C][C][C][Branch1][#Branch2][NH2+1][C][Branch1][C][C][Branch1][C][... |
<SMILES>
Cc1c(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C)C(=O)Nc3ccc(NC(=O)c4cccc(Cl)c4)cc3)CC2)cccc1C(=O)Nc1cc(F)ccc1F
<RANDOM_SMILES>
c1(NC(c2cccc(c2C)NC(C(C)[NH+]2CCC(C(NC(C)C(Nc3ccc(NC(c4cc(Cl)ccc4)=O)cc3)=O)=O)CC2)=O)=O)c(F)ccc(c1)F Fc1ccc(cc1NC(c1cccc(c1C)NC(=O)C([NH+]1CCC(CC1)C(=O)NC(C(=O)Nc1ccc(cc1)NC(=O)c1cccc(Cl)c1)C)C)... |
<CANONICAL>
O=C(Nc1ccc2c(c1F)CC[NH2+]C2)N1CCOC(c2ccccc2F)C1
<RANDOMIZED>
Fc1ccccc1C1CN(C(Nc2ccc3C[NH2+]CCc3c2F)=O)CCO1
|
<CANONICAL>
CS(=O)(=O)N1CC[NH+](Cc2ccccc2C(N)=S)CC1
<RANDOMIZED>
c1cc(C[NH+]2CCN(S(=O)(C)=O)CC2)c(cc1)C(N)=S
|
<CANONICAL>
CC([NH3+])C(=O)NC(C)C(=O)NC(CCC[NH+]=C(N)N)C(=O)NC(C)C(=O)NC(C)C(=O)[O-]
<RANDOMIZED>
CC(C(NC(C(=O)NC(C(NC(C)C(=O)NC(C(=O)[O-])C)=O)CCC[NH+]=C(N)N)C)=O)[NH3+]
|
<CANONICAL>
Cc1sc2nc(SCCN3C(=O)c4ccccc4C3=O)n(-c3ccccc3)c(=O)c2c1C
<RANDOMIZED>
c1(C)c2c(=O)n(-c3ccccc3)c(nc2sc1C)SCCN1C(c2c(cccc2)C1=O)=O
|
<SMILES>
CC(O)C[NH+]1CCN(C(=O)Nc2ccc3cnn(C(C)C)c3c2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CC[NH+]([5*])CC1 [5*]N[5*] [8*]C(C)C [4*]CC(C)O [1*]C([1*])=O [9*]n1ncc2ccc([16*])cc21
|
<SMILES>
CC1CCCCN1S(=O)(=O)N1CSCC1C(=O)N1CCSCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CSCN1S(=O)(=O)N1CCCCC1)N1CCSCC1
|
<CANONICAL>
C=CC(=O)OCCCCCCOC1CCC(C)CC1
<RANDOMIZED>
C1CC(CCC1OCCCCCCOC(=O)C=C)C
|
<SMILES>
CC[NH+]1CCCC1CN=C(N)NCCC1=CCOCC1
<RANDOM_SMILES>
C(C1CCOCC=1)CNC(=NCC1CCC[NH+]1CC)N C(CC1=CCOCC1)NC(N)=NCC1CCC[NH+]1CC N(=C(NCCC1=CCOCC1)N)CC1CCC[NH+]1CC
<SELFIES>
[C][C][NH1+1][C][C][C][C][Ring1][Branch1][C][N][=C][Branch1][C][N][N][C][C][C][=C][C][O][C][C][Ring1][=Branch1]
<BRICS>
[4*]CC [5*][NH+]1CCCC1[... |
<SMILES>
CCCNc1cnnc(Nc2cccc(Cl)c2C)n1
<RANDOM_SMILES>
Cc1c(Nc2nc(cnn2)NCCC)cccc1Cl n1nc(Nc2cccc(c2C)Cl)nc(c1)NCCC N(c1nc(cnn1)NCCC)c1c(c(ccc1)Cl)C
<SELFIES>
[C][C][C][N][C][=C][N][=N][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=N][Ring1][#C]
<BRICS>
[5*]N[5*] [4*]CCC [16*]c1cccc(Cl)... |
<SMILES>
CC(C)c1ccc(S(=O)(=O)C(CN)c2ccc(N(C)C)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [8*]C(C)C [5*]N(C)C [8*]C(CN)S(=O)(=O)c1ccc([16*])cc1
|
<SMILES>
Cc1sc(Br)cc1C(=O)c1ccc(Br)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)c1ccsc1
|
<SMILES>
Nc1[nH]c(SCC[NH+]2CCCCC2)nc(=O)c1NC(=O)c1ccc(Cl)cc1
<RANDOM_SMILES>
C1C[NH+](CCSc2nc(c(NC(c3ccc(Cl)cc3)=O)c(N)[nH]2)=O)CCC1 C(Sc1[nH]c(c(NC(c2ccc(cc2)Cl)=O)c(=O)n1)N)C[NH+]1CCCCC1 O=C(Nc1c(N)[nH]c(nc1=O)SCC[NH+]1CCCCC1)c1ccc(cc1)Cl
<SELFIES>
[N][C][NH1][C][Branch1][N][S][C][C][NH1+1][C][C][C][C][C][Ring1][=... |
<SMILES>
CC(C)Oc1ccc(C(CC[NH3+])C(C)C)cc1Cl
<BRICS>
[MASK]
<ANSWER>
[8*]C(CC[NH3+])C(C)C [3*]O[3*] [16*]c1ccc([16*])c(Cl)c1 [4*]C(C)C
|
<SMILES>
CC1OC(OP(=O)([O-])OP(=O)([O-])OCC2OC(n3cnc4c(=O)nc(N)[nH]c43)C(O)C2O)C(O)CC1=N
<SCAFFOLD>
[MASK]
<ANSWER>
N=C1CCC(O[PH](=O)O[PH](=O)OCC2CCC(n3cnc4c(=O)nc[nH]c43)O2)OC1
|
<SMILES>
CCCCCCCCCCCCC=CCCCCCCCCCOCC(COC)OP(=O)([O-])OCC[N+](C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CSc1nc(Cl)cc(N2CCC3NC(=O)CCC3C2)n1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCC2NC(=O)CCC2C1 [14*]c1cc(Cl)nc([14*])n1 [11*]SC
|
<CANONICAL>
N#CC(=Cc1cc(Br)ccc1O)C(=O)c1cccc([N+](=O)[O-])c1
<RANDOMIZED>
C(c1cc(Br)ccc1O)=C(C(=O)c1cc(ccc1)[N+]([O-])=O)C#N
|
<CANONICAL>
CC1=C(C(=O)N(C)CCC(C)O)CCCO1
<RANDOMIZED>
C1(C(N(C)CCC(O)C)=O)=C(C)OCCC1
|
<SMILES>
Cc1ccc(-c2nn(CC(=O)Nc3ccccc3C)c3c2cnc2ccc(C)cc23)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [9*]n1nc([14*])c2cnc3ccc(C)cc3c21 [5*]N[5*] [16*]c1ccc(C)cc1 [16*]c1ccccc1C
|
<SMILES>
O=C(CC1C(=O)NCCN1C(=S)NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCCOc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(Cl)c([N+](=O)[O-])c1 [1*]C(=O)C[8*] [3*]O[3*] [5*]NC(=S)N1CCNC(=O)C1[13*] [4*]CC[4*] [16*]c1ccccc1 [1*]C([6*])=O
|
<CANONICAL>
CCCCCNC(=O)c1ccc(NCc2ccc(C)cc2)nc1
<RANDOMIZED>
c1c(CNc2ccc(cn2)C(NCCCCC)=O)ccc(c1)C
|
<SMILES>
CC(=O)N1CC2(CC2)c2c([nH]c3ccccc23)C1c1ccc(F)cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2NCC3(CC3)c3c2[nH]c2ccccc32)cc1
|
<SMILES>
CCC(C)(C[NH3+])Cc1cccc(Cl)c1F
<BRICS>
[MASK]
<ANSWER>
[8*]CC(C)(CC)C[NH3+] [16*]c1cccc(Cl)c1F
|
<SMILES>
Cc1sc2nc(Cc3noc(C4CCCCCC4)n3)[nH]c(=O)c2c1C
<RANDOM_SMILES>
c1(=O)c2c(sc(C)c2C)nc(Cc2nc(C3CCCCCC3)on2)[nH]1 C1CCC(c2onc(Cc3[nH]c(c4c(c(C)sc4n3)C)=O)n2)CCC1 C1CCCC(CC1)c1nc(Cc2[nH]c(c3c(sc(c3C)C)n2)=O)no1
<SELFIES>
[C][C][S][C][N][=C][Branch2][Ring1][Ring2][C][C][=N][O][C][Branch1][#Branch2][C][C][C][C][C][C... |
<SMILES>
CCN(Cc1nc(=O)c2ccccc2[nH]1)C(=O)NC(C)c1ccccc1C
<BRICS>
[MASK]
<ANSWER>
[4*]CC [5*]N[5*] [4*]C[8*] [5*]N([5*])[5*] [14*]c1nc(=O)c2ccccc2[nH]1 [4*]C([8*])C [1*]C([1*])=O [16*]c1ccccc1C
|
<SMILES>
CCCc1c(-c2ccc(Cl)cc2F)[nH]cnc1=S
<BRICS>
[MASK]
<ANSWER>
[14*]c1[nH]cnc(=S)c1[16*] [16*]c1ccc(Cl)cc1F [8*]CCC
|
<CANONICAL>
C[NH2+]C1CCC([NH+](C)CC2CSc3ccccc32)CC1
<RANDOMIZED>
C1C(C[NH+](C2CCC(CC2)[NH2+]C)C)c2c(S1)cccc2
|
<SMILES>
CC(C)(C)n1nc2c(c1-n1cccc1)CN(C(=O)C1CCCCC1)C2
<RANDOM_SMILES>
O=C(N1Cc2c(c(-n3cccc3)n(C(C)(C)C)n2)C1)C1CCCCC1 C1CCCC(C1)C(N1Cc2c(C1)c(n(C(C)(C)C)n2)-n1cccc1)=O C1N(C(=O)C2CCCCC2)Cc2nn(c(-n3cccc3)c12)C(C)(C)C
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][=Branch1][O][=C][Ring1][Branch1][N][C][=... |
<SMILES>
CC1(C)CC1C(=O)N1CCOc2c(F)cccc2C1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [15*]C1CC1(C)C [5*]N1CCOc2c(F)cccc2C1
|
<SMILES>
CC(C)(C)n1ncc(C(=O)NC23CC4CC(CC(C4)C2)C3)c1N1CCC(O)C1
<RANDOM_SMILES>
N1(CC(CC1)O)c1n(ncc1C(NC12CC3CC(CC(C3)C2)C1)=O)C(C)(C)C C1(CCN(c2n(C(C)(C)C)ncc2C(NC23CC4CC(CC(C3)C4)C2)=O)C1)O C12(NC(c3c(n(nc3)C(C)(C)C)N3CC(CC3)O)=O)CC3CC(C1)CC(C2)C3
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][N][N][=C][C][Branch2]... |
<SMILES>
ClCc1ccc(OCCc2ccccc2)nn1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [3*]O[3*] [8*]CCl [14*]c1ccc([14*])nn1 [16*]c1ccccc1
|
<SMILES>
O=C1NC(=O)C2CC(F)(F)CC12
<BRICS>
[MASK]
<ANSWER>
O=C1NC(=O)C2CC(F)(F)CC12
|
<CANONICAL>
CC(C)NC(=O)N1CCCN(S(=O)(=O)C2CC2)CC1
<RANDOMIZED>
CC(NC(=O)N1CCN(CCC1)S(=O)(C1CC1)=O)C
|
<SMILES>
CCC(C)C(NC(=O)C(CC(O)C(CC1CCCCC1)NC(=O)C(NC(=O)COc1cccc2ccccc12)C(C)O)C(C)C)C(=O)N(C)c1ccccn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCCC(CC1CCCCC1)NC(=O)CNC(=O)COc1cccc2ccccc12)NCC(=O)Nc1ccccn1
|
<SMILES>
O=C([O-])c1ccc(OCCCSc2nc(=O)c3c([nH]2)CCC3)cc1
<RANDOM_SMILES>
C(CSc1nc(c2c([nH]1)CCC2)=O)COc1ccc(cc1)C([O-])=O c1(SCCCOc2ccc(cc2)C([O-])=O)[nH]c2c(c(=O)n1)CCC2 n1c(=O)c2c([nH]c1SCCCOc1ccc(cc1)C([O-])=O)CCC2
<SELFIES>
[O][=C][Branch1][C][O-1][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][C][S][C][=N][C][=... |
<SMILES>
CC(C)CC(CNC(=O)N(C)C(C)C)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]CC(CC(C)C)C(=O)[O-] [4*]C(C)C [5*]N[5*] [5*]N([5*])C [1*]C([1*])=O
|
<SMILES>
CCCCCOc1cc2c(cc1OCCCCC)C1=NC2=CC2=NC(C=C3N=C(C=c4[nH]c(c5cc(OCCCCC)c(OCCCCC)cc45)=C1)c1cc(OCCCCC)c(OCCCCC)cc13)c1cc(OCCCCC)c(OCCCCC)cc12
<BRICS>
[MASK]
<ANSWER>
|
<SMILES>
COc1cnc2cccc(C(O)C[NH2+]C(O)CC3CN(c4ccc5c(c4)OCCO5)C(=O)O3)c2n1
<RANDOM_SMILES>
c12c(OCCO1)cc(cc2)N1CC(OC1=O)CC([NH2+]CC(O)c1cccc2ncc(nc12)OC)O O1CCOc2c1cc(N1CC(CC(O)[NH2+]CC(O)c3c4c(ncc(n4)OC)ccc3)OC1=O)cc2 c1nc2cccc(c2nc1OC)C(O)C[NH2+]C(O)CC1CN(c2cc3c(cc2)OCCO3)C(=O)O1
<SELFIES>
[C][O][C][=C][N][=C][C][=C... |
<SMILES>
Cn1cc(NC(=O)c2ccc(COc3ccccc3Br)o2)c(C(=O)NCc2ccco2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([14*])o1 [14*]c1ccco1 [14*]c1nn(C)cc1[16*] [3*]O[3*] [5*]N[5*] [16*]c1ccccc1Br [4*]C[8*] [1*]C([6*])=O
|
<CANONICAL>
FC(F)(F)Cc1[nH]c(C2CC3CC3[NH2+]2)nc1-c1ccc(-c2ccc3c(c2)-c2nc(C4CC5CC5[NH2+]4)[nH]c2CC3)cc1
<RANDOMIZED>
[NH2+]1C(c2[nH]c3c(n2)-c2c(ccc(c2)-c2ccc(cc2)-c2c(CC(F)(F)F)[nH]c(C4CC5C(C5)[NH2+]4)n2)CC3)CC2C1C2
|
<SMILES>
COc1ccc(CSc2nnc(-c3ccco3)n2-c2ccccc2C)cc1
<RANDOM_SMILES>
c1cc(OC)ccc1CSc1nnc(-c2occc2)n1-c1ccccc1C c1(-c2ccco2)nnc(n1-c1ccccc1C)SCc1ccc(cc1)OC S(Cc1ccc(cc1)OC)c1n(-c2c(cccc2)C)c(nn1)-c1occc1
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][N][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Bran... |
<CANONICAL>
CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cc(C#N)c(-n2c3ccc(-n4c5ccccc5c5ccccc54)cc3c3c4ccccc4ccc32)cc1C#N
<RANDOMIZED>
c1ccc2c(n(c3c2c2c(C(C)(C)c4c-2cccc4)cc3)-c2c(cc(-n3c4ccc(cc4c4c3ccc3c4cccc3)-n3c4c(cccc4)c4c3cccc4)c(C#N)c2)C#N)c1
|
<SMILES>
Cc1ccc(CNS(=O)(=O)c2cc(C(=O)N3CCCC3)n(C)c2C)o1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cc(S(=O)(=O)NCc2ccco2)c[nH]1)N1CCCC1
|
<SMILES>
O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(c1)OCO2
<RANDOM_SMILES>
O=C(COc1ccccc1[N+](=O)[O-])Nc1ccc2c(OCO2)c1 O=[N+]([O-])c1c(cccc1)OCC(=O)Nc1ccc2OCOc2c1 N(C(=O)COc1c(cccc1)[N+](=O)[O-])c1ccc2OCOc2c1
<SELFIES>
[O][=C][Branch1][S][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][=C][C][... |
<SMILES>
O=C1CC(C(=O)N2CCOc3ccccc3C2)C2(CCCC2)O1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N1CCOc2ccccc2C1 [15*]C1CC(=O)OC12CCCC2
|
<CANONICAL>
O=C(NCCc1cn(C(=O)C(F)(F)C(F)(F)F)c2ccccc12)C(F)(F)C(F)(F)F
<RANDOMIZED>
C(F)(F)(C(F)(F)F)C(n1cc(c2ccccc12)CCNC(C(C(F)(F)F)(F)F)=O)=O
|
<SMILES>
Cc1ccccc1S(=O)(=O)N1CCCC1c1ccsc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccsc1 [5*]N1CCCC1[13*] [12*]S(=O)(=O)c1ccccc1C
|
<SMILES>
CCOC(=O)C1CCc2nc(NC(=O)c3ccc(Cl)cc3Cl)sc2C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nc2c(s1)CCCC2)c1ccccc1
|
<SMILES>
Cc1ccc(-c2c(OCCOc3ncc(-c4cccs4)cn3)nn(C)c2NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1ccc([16*])cc1 [8*]C(C)(C)C [3*]O[3*] [5*]N[5*] [4*]CC[4*] [14*]c1nn(C)c([14*])c1[16*] [14*]c1cccs1 [16*]c1ccc(C)cc1 [14*]c1ncc([16*])cn1
|
<CANONICAL>
C=CCOc1c(Br)cc(C=NNC(=O)c2ccc(OCC)c(OCC)c2)cc1Br
<RANDOMIZED>
c1(cc(c(c(c1)Br)OCC=C)Br)C=NNC(c1cc(OCC)c(cc1)OCC)=O
|
<SMILES>
CC(C)Cn1cncc1CNC(=O)CC1CCOC1
<RANDOM_SMILES>
C1COCC1CC(=O)NCc1cncn1CC(C)C C1COCC1CC(=O)NCc1n(CC(C)C)cnc1 C1OCCC1CC(NCc1cncn1CC(C)C)=O
<SELFIES>
[C][C][Branch1][C][C][C][N][C][=N][C][=C][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][C][C][C][O][C][Ring1][Branch1]
<BRICS>
[1*]C(=O)C[8*] [9*]n1cncc1[14*] [5*]N... |
<SMILES>
CCC(C=CC(O)CC=CCO)=CC(C)CC=CC(C)=CC(C)C(=O)C(C)C(O)C(C)CC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
Cn1ccnc(Oc2cncc(Br)c2)c1=O
<RANDOM_SMILES>
c1ncc(cc1Br)Oc1c(n(C)ccn1)=O c1(Oc2c(n(C)ccn2)=O)cc(cnc1)Br n1ccn(c(=O)c1Oc1cc(cnc1)Br)C
<SELFIES>
[C][N][C][=C][N][=C][Branch1][=N][O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Ring1][=C][=O]
<BRICS>
[3*]O[3*] [16*]c1cncc(Br)c1 [14*]c1nccn(C)c1=O
... |
<SMILES>
O=C(C[NH+]1CCN(CC(=O)Nc2ccccc2)CC1)NC(=O)NCc1ccco1
<RANDOM_SMILES>
O=C(NCc1occc1)NC(C[NH+]1CCN(CC(=O)Nc2ccccc2)CC1)=O c1(NC(=O)CN2CC[NH+](CC2)CC(NC(=O)NCc2occc2)=O)ccccc1 o1cccc1CNC(=O)NC(C[NH+]1CCN(CC(=O)Nc2ccccc2)CC1)=O
<SELFIES>
[O][=C][Branch2][Ring1][#Branch2][C][NH1+1][C][C][N][Branch1][#C][C][C][=Bra... |
<SMILES>
O=C1Cc2cc(S(=O)(=O)N3CCOC(c4cccc(Cl)c4)C3)ccc2N1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1Cc2cc(S(=O)(=O)N3CCOC(c4ccccc4)C3)ccc2N1
|
<SMILES>
C[NH+]=C(NCC(c1ccco1)[NH+](C)C)NCC1(C(=O)N(C)C)CCCC1
<BRICS>
[MASK]
<ANSWER>
[5*]NC(N[5*])=[NH+]C [14*]c1ccco1 [5*][NH+](C)C [4*]CC([4*])[8*] [4*]C[8*] [1*]C([6*])=O [5*]N(C)C [15*]C1([15*])CCCC1
|
<SMILES>
Cc1cccc(-n2nc(C(=O)N3CCC4(CC3)CC(=O)c3cc(Cl)cc(C)c3O4)c([O-])cc2=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CC2(CCN(C(=O)c3ccc(=O)n(-c4ccccc4)n3)CC2)Oc2ccccc21
|
<CANONICAL>
CN(C)NC(=O)c1cc2c(s1)CCC(C(C)(C)C)C2
<RANDOMIZED>
CC(C)(C1Cc2cc(sc2CC1)C(=O)NN(C)C)C
|
<SMILES>
C[NH+]1CC(C[NH+]2CC(=O)NC(=O)C2)C=C2c3cccc4[nH]c(Cl)c(c34)CC21
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CC(=O)NC(=O)C1 [4*]C[8*] [15*]C1C=C2c3cccc4[nH]c(Cl)c(c34)CC2[NH+](C)C1
|
<SMILES>
Cc1nc2c(c(C)c1CCC(=O)NCC1COCCO1)c(=O)[nH]n2C
<RANDOM_SMILES>
O1CCOC(C1)CNC(CCc1c(C)nc2c(c(=O)[nH]n2C)c1C)=O c12c([nH]n(C)c2nc(c(c1C)CCC(=O)NCC1COCCO1)C)=O c1(C)c2c([nH]n(c2nc(c1CCC(=O)NCC1COCCO1)C)C)=O
<SELFIES>
[C][C][=N][C][=C][Branch2][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][C][=Bran... |
<CANONICAL>
COc1ccc(Nc2ncc(C)cc2N)cc1
<RANDOMIZED>
c1c(OC)ccc(c1)Nc1c(cc(cn1)C)N
|
<CANONICAL>
CCCC(C)(C[NH2+]CCOC)Cc1ccc(CC)s1
<RANDOMIZED>
C(CCC)(C)(C[NH2+]CCOC)Cc1ccc(s1)CC
|
<SMILES>
COC(=O)N(NC(=O)c1c(C[NH+]2CCN(C(=O)[O-])C(C(C)(C)C)C2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
<RANDOM_SMILES>
c1c(-c2nc3ccccc3c(C(=O)NN(c3ccccc3)C(OC)=O)c2C[NH+]2CC(C(C)(C)C)N(C(=O)[O-])CC2)cccc1 c1ccc(N(C(OC)=O)NC(c2c3c(cccc3)nc(-c3ccccc3)c2C[NH+]2CC(N(C(=O)[O-])CC2)C(C)(C)C)=O)cc1 c1c(-c2c(C[NH+]3CCN(C(C(C)(C)C)C3... |
<SMILES>
C1=CC([NH+]2C3CCC2CC3)CCC1
<RANDOM_SMILES>
C1CCCC([NH+]2C3CCC2CC3)C=1 C1CCC=CC1[NH+]1C2CCC1CC2 C1(C=CCCC1)[NH+]1C2CCC1CC2
<SELFIES>
[C][=C][C][Branch1][N][NH1+1][C][C][C][C][Ring1][Branch1][C][C][Ring1][=Branch1][C][C][C][Ring1][=N]
<BRICS>
[15*]C1C=CCCC1 [5*][NH+]1C2CCC1CC2
<SCAFFOLD>
C1=CC([NH+]2C3CCC2C... |
<SMILES>
CC(Cc1ccsc1)[NH2+]CCC1CCCC[NH+]1C
<RANDOM_SMILES>
C1CC[NH+](C)C(CC[NH2+]C(C)Cc2ccsc2)C1 C(C[NH2+]C(Cc1ccsc1)C)C1[NH+](C)CCCC1 C([NH2+]C(C)Cc1ccsc1)CC1CCCC[NH+]1C
<SELFIES>
[C][C][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][NH2+1][C][C][C][C][C][C][C][NH1+1][Ring1][=Branch1][C]
<BRICS>
[13*]C1CCC... |
<SMILES>
CC(=O)Nc1ccc(C)c(N2C(=O)C(O)=C(c3ccc(Cl)cc3)C2c2ccc(O)c(Br)c2)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c([16*])c1 [1*]C(C)=O [5*]N[5*] [10*]N1C(=O)C(O)=C(c2ccc(Cl)cc2)C1[13*] [16*]c1ccc(O)c(Br)c1
|
<SMILES>
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1cccc(C)c1C
<RANDOM_SMILES>
CN(C)S(=O)(c1ccc(OCC(Nc2c(c(C)ccc2)C)=O)c(C)c1)=O CN(S(=O)(c1ccc(c(c1)C)OCC(=O)Nc1cccc(c1C)C)=O)C O=S(N(C)C)(c1cc(c(cc1)OCC(Nc1c(c(C)ccc1)C)=O)C)=O
<SELFIES>
[C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C]... |
<SMILES>
Cc1noc(C(C)Sc2nc3ccccc3c(=O)n2C(C)C)n1
<BRICS>
[MASK]
<ANSWER>
[9*]n1c([14*])nc2ccccc2c1=O [11*]S[11*] [14*]c1nc(C)no1 [8*]C(C)C [4*]C([8*])C
|
<SMILES>
CC(NC(=O)CCCOc1ccccc1Cl)c1ccccc1
<RANDOM_SMILES>
O=C(CCCOc1ccccc1Cl)NC(c1ccccc1)C c1cc(C(NC(CCCOc2c(Cl)cccc2)=O)C)ccc1 c1cc(C(NC(=O)CCCOc2c(cccc2)Cl)C)ccc1
<SELFIES>
[C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][C][=C][Ring1][=Branch... |
<SMILES>
CC(=O)N1N=C(c2cc(C(F)(F)F)n(-c3ccc(Br)cn3)n2)OC1(C)C
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)(F)F [14*]c1ccc(Br)cn1 [9*]n1nc(C2=NN(C(C)=O)C(C)(C)O2)cc1[14*]
|
<SMILES>
CCC(C)(CC(C)C)C(CC(=O)NC1CC1OC1CC12OCC2OCC(C)[NH3+])C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1[15*] [15*]C1COC12CC2[15*] [3*]O[3*] [4*]CC(C)[NH3+] [1*]C(=O)CC(C(=O)[O-])C(C)(CC)CC(C)C [5*]N[5*]
|
<SMILES>
O=C(CSc1ccc(F)cc1)Nc1ccc(NC(=O)C2CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [11*]S[11*] [16*]c1ccc([16*])cc1 [16*]c1ccc(F)cc1 [5*]N[5*] [1*]C([6*])=O [1*]C(=O)C[4*]
|
<CANONICAL>
COc1ccc(C(=O)N2CCSC23CCN(C(=O)Nc2cccc(F)c2)CC3)cc1
<RANDOMIZED>
O(c1ccc(C(N2C3(CCN(C(Nc4cc(F)ccc4)=O)CC3)SCC2)=O)cc1)C
|
<SMILES>
COc1cccc(C2CC2NC(=O)N2CC3CCC([NH3+])C3C2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC1c1ccccc1)N1CC2CCCC2C1
|
<SMILES>
Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Cl)c(Cl)c2)C(C)C(=O)NC(C)(C)C)c2ccc(Oc3ccccc3)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN(c1ccc(Oc2ccccc2)cc1)S(=O)(=O)c1ccccc1)NCc1ccccc1
|
<CANONICAL>
CC(O)C(C)C1(C[NH3+])CCC(C(C)(C)C)CC1
<RANDOMIZED>
C1CC(C[NH3+])(C(C(O)C)C)CCC1C(C)(C)C
|
<SMILES>
CCCCNc1nc(CC)nc(OCC)c1N
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncnc1
|
<SMILES>
CCc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(NC(=O)C(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccccc1)c1ccccc1
|
<SMILES>
CCOC(=O)C(CC(OC)c1cccc(Cl)c1)C(=O)OCC
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C(CC([4*])[8*])C([1*])=O [4*]CC [3*]O[3*] [16*]c1cccc(Cl)c1 [3*]OC
|
<SMILES>
CCCN(CC(=O)OCC(=O)c1ccc2c(c1)COc1cc(C(=O)COC(=O)C3CCCN3C(=O)OC(C)(C)C)ccc1-2)C(=O)OC(C)(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [1*]C([6*])=O [3*]O[3*] [5*]N1CCCC1[13*] [16*]c1ccc2c(c1)COc1cc([16*])ccc1-2 [4*]CCC [5*]N([5*])[5*] [1*]C([1*])=O [4*]C(C)(C)C [1*]C(=O)C[4*]
|
<SMILES>
Cc1nccn1CC1CCCN1C(=O)Nc1ccc2oc(CC(C)(C)C)nc2c1
<RANDOM_SMILES>
C1CCN(C(=O)Nc2ccc3oc(nc3c2)CC(C)(C)C)C1Cn1ccnc1C c12cc(NC(=O)N3CCCC3Cn3c(ncc3)C)ccc1oc(n2)CC(C)(C)C C(c1nc2c(o1)ccc(NC(N1CCCC1Cn1c(ncc1)C)=O)c2)C(C)(C)C
<SELFIES>
[C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1... |
<SMILES>
CC1C(=O)N2CCCc3cc(S(=O)(=O)NCCc4ccccc4)cc1c32
<RANDOM_SMILES>
c1ccccc1CCNS(=O)(c1cc2CCCN3C(=O)C(c(c1)c23)C)=O C(c1ccccc1)CNS(=O)(=O)c1cc2c3N(C(C2C)=O)CCCc3c1 C1N2c3c(cc(S(NCCc4ccccc4)(=O)=O)cc3CC1)C(C2=O)C
<SELFIES>
[C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][... |
<SMILES>
CCN(c1cccc(C)c1)c1cccc(Cl)c1C(N)=S
<RANDOM_SMILES>
Clc1cccc(N(c2cccc(C)c2)CC)c1C(N)=S c1(cccc(N(c2cccc(c2)C)CC)c1C(N)=S)Cl c1(c(c(N(CC)c2cccc(c2)C)ccc1)C(=S)N)Cl
<SELFIES>
[C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Bran... |
<SMILES>
COc1ccccc1N(C(=O)CNC(=O)c1ccco1)C(C(=O)NC1CCCC1)c1ccccc1
<RANDOM_SMILES>
c1ccccc1C(C(=O)NC1CCCC1)N(c1ccccc1OC)C(CNC(=O)c1occc1)=O c1(C(=O)NCC(=O)N(c2ccccc2OC)C(C(=O)NC2CCCC2)c2ccccc2)ccco1 c1ccc(C(C(NC2CCCC2)=O)N(c2ccccc2OC)C(CNC(=O)c2occc2)=O)cc1
<SELFIES>
[C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Br... |
<SMILES>
CCOP(=O)(C=CC1OC(N(C=C(C)C(C)=O)C(C)=O)C(OCCOC)C1OC(=O)c1ccccc1)OCC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(OC1CCOC1)c1ccccc1
|
<CANONICAL>
CCC(COC(=O)CCCCCCCCC(=O)OC)OC(=O)CCl
<RANDOMIZED>
C(C(=O)OC(CC)COC(=O)CCCCCCCCC(OC)=O)Cl
|
<CANONICAL>
CC1CCC(OC(=O)C2CCCC[NH2+]2)CC1
<RANDOMIZED>
O(C1CCC(CC1)C)C(=O)C1[NH2+]CCCC1
|
<SMILES>
CCOc1ccc(NC(=O)C2CC2C(=O)NC2CCCC2)cc1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1[15*] [15*]C1CCCC1 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [5*]N[5*] [1*]C([6*])=O
|
<SMILES>
CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(F)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1c2ccccc2ncn1N=Cc1ccccc1OCc1ccccc1
|
<SMILES>
CCc1cc(NCCOc2cccc(NC(C)=O)c2)nc(-c2ccccn2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCCNc2ccnc(-c3ccccn3)n2)cc1
|
<SMILES>
O=C([S-])c1csc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[16*]c1csc2ccccc12 [6*]C(=O)[S-]
|
<CANONICAL>
CCOc1ccnc(NCC2CCCC2[NH3+])n1
<RANDOMIZED>
c1(nccc(OCC)n1)NCC1C([NH3+])CCC1
|
<SMILES>
CCOc1cc(CNC(=O)C2CCN(c3nccc(C)n3)CC2)cc(OCC)c1OCC
<BRICS>
[MASK]
<ANSWER>
[14*]c1nccc(C)n1 [4*]CC [3*]O[3*] [16*]c1cc([16*])c([16*])c([16*])c1 [5*]N[5*] [4*]C[8*] [5*]N1CCC([15*])CC1 [1*]C([6*])=O
|
<SMILES>
OCC1SC1COCc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[8*]CO [13*]C1SC1[13*] [3*]O[3*] [4*]C[8*] [16*]c1ccccc1
|
<SMILES>
CCCN(C(=O)c1cccc(CCc2cc(Oc3cc(Cl)ccc3Cl)ccc2N)c1)C1CCCCC1
<RANDOM_SMILES>
O(c1c(Cl)ccc(c1)Cl)c1cc(CCc2cc(C(=O)N(CCC)C3CCCCC3)ccc2)c(N)cc1 C1CCC(CC1)N(C(c1cccc(CCc2c(N)ccc(Oc3cc(Cl)ccc3Cl)c2)c1)=O)CCC c1c(cccc1CCc1cc(ccc1N)Oc1c(Cl)ccc(c1)Cl)C(N(CCC)C1CCCCC1)=O
<SELFIES>
[C][C][C][N][Branch2][Ring2][O][C][=Br... |
<SMILES>
CNc1nc(-c2cccc(Cl)c2)nc2[nH]c(C)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2ncc3cc[nH]c3n2)cc1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.