text stringlengths 37 3.91k |
|---|
<SMILES>
COc1ccc2ncc(Cl)c(C(O)CCC3(CO)CC[NH+](CCCSc4cccc(F)c4F)CC3)c2c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(SCCC[NH+]2CCC(CCCc3ccnc4ccccc34)CC2)cc1
|
<SMILES>
O=C(COC(C(F)(F)F)C(F)(F)F)c1ccc(F)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [3*]O[3*] [4*]C(C(F)(F)F)C(F)(F)F [16*]c1ccc(F)c(F)c1
|
<SMILES>
CCN(Cc1ccccc1)C(=O)CI
<RANDOM_SMILES>
c1ccc(CN(C(=O)CI)CC)cc1 C(C(N(Cc1ccccc1)CC)=O)I c1(CN(CC)C(=O)CI)ccccc1
<SELFIES>
[C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][I]
<BRICS>
[1*]C(=O)CI [4*]CC [4*]C[8*] [16*]c1ccccc1 [5*]N([5*])[5*]
<SCAFFOLD>
c1ccccc1
<T... |
<SMILES>
CC(C)CCCC(C)CCCC(C)CCCC(C)CCCC(=O)OC(CO)C(O)CO
<BRICS>
[MASK]
<ANSWER>
[4*]C(CO)C(O)CO [1*]C(=O)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C [3*]O[3*]
|
<SMILES>
CCn1c(C)nc(-c2ccc(Br)c(Cl)c2)c1N
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccc(Br)c(Cl)c1 [9*]n1c(C)nc([14*])c1N
|
<SMILES>
COCOc1cc(C(=O)Oc2c(-c3ccc(O)c(O)c3)oc3cc(=O)cc([O-])c-3c2O)cc(OCOC)c1OCOC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Oc1cc2ccc(=O)cc-2oc1-c1ccccc1)c1ccccc1
|
<SMILES>
CN(c1cc(F)cc(CC(=O)c2c(F)cc(F)cc2F)c1)C1CC[NH+](C)CC1
<RANDOM_SMILES>
C[NH+]1CCC(CC1)N(C)c1cc(F)cc(CC(c2c(cc(cc2F)F)F)=O)c1 c1(F)cc(cc(F)c1C(=O)Cc1cc(cc(c1)F)N(C)C1CC[NH+](C)CC1)F Fc1cc(N(C2CC[NH+](C)CC2)C)cc(c1)CC(c1c(cc(cc1F)F)F)=O
<SELFIES>
[C][N][Branch2][Ring2][Ring2][C][=C][C][Branch1][C][F][=C][C][Br... |
<SMILES>
O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NCc1ccccn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2cccc(N3CC[NH2+]CC3)c2)nc1
|
<SMILES>
Cc1ccc(NC(=O)c2ccnc(F)c2F)cc1[N+](=O)[O-]
<RANDOM_SMILES>
Cc1ccc(cc1[N+](=O)[O-])NC(=O)c1ccnc(c1F)F Fc1nccc(c1F)C(Nc1ccc(c([N+](=O)[O-])c1)C)=O n1ccc(c(F)c1F)C(Nc1ccc(c([N+]([O-])=O)c1)C)=O
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][Branch1][C][F][=C][Ring1][#Bran... |
<SMILES>
CCNC(NCC(C)(C)CCS(C)(=O)=O)=[NH+]Cc1nnc2ccccn12
<BRICS>
[MASK]
<ANSWER>
[14*]c1nnc2ccccn12 [4*]CC [4*]CC(C)(C)CCS(C)(=O)=O [5*]NC(N[5*])=[NH+]C[8*]
|
<CANONICAL>
CCOc1ccc(C2=C(O)C(=O)N(c3ccc(F)cc3)C2c2ccc(OCC(C)C)c(OC)c2)cc1OCC
<RANDOMIZED>
c1(ccc(cc1OCC)C1=C(O)C(N(c2ccc(cc2)F)C1c1ccc(OCC(C)C)c(OC)c1)=O)OCC
|
<CANONICAL>
[CH2]N(CC)C1CCCCC1[NH+](CC)CC
<RANDOMIZED>
C([NH+](CC)C1C(N([CH2])CC)CCCC1)C
|
<SMILES>
CN(C(=O)COc1ccc(Cl)c(Cl)c1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)Nc1cn(Cc2ccccc2)c(=O)[nH]c1=O
|
<SMILES>
CC(=O)Nc1cccc(N=Nc2c(C(C)C)nc3ccc(C)cn23)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N=Nc2cnc3ccccn23)cc1
|
<SMILES>
CNc1cncc(-c2ccco2)n1
<RANDOM_SMILES>
c1oc(cc1)-c1cncc(NC)n1 c1(-c2ccco2)nc(cnc1)NC o1c(-c2nc(NC)cnc2)ccc1
<SELFIES>
[C][N][C][=C][N][=C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][O]
<BRICS>
[5*]NC [14*]c1cncc([14*])n1 [14*]c1ccco1
<SCAFFOLD>
c1coc(-c2cnccn2)c1
<TAGS>
aromatic ring
|
<SMILES>
Cc1cc(CC(C)(O)c2cccnc2)c2[nH]c3c(c2c1)C1CCC[NH+]1CC3
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncc(CCc2cccc3c4c([nH]c23)CC[NH+]2CCCC42)c1
|
<SMILES>
COc1ccc(-c2cn(CC3CC4CC[NH+]3CC4C(=O)NCc3ccc4c(c3)OCO4)nn2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccc2c(c1)OCO2)C1C[NH+]2CCC1CC2Cn1cc(-c2ccccc2)nn1
|
<SMILES>
Cc1cn2c(CC(=O)Nc3scc(Br)c3-c3ncn[nH]3)csc2[nH+]1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1csc2[nH+]ccn12)Nc1sccc1-c1ncn[nH]1
|
<SMILES>
CCc1cc(CC(CC2=CCCCC2)[NH2+]C)n(C)n1
<BRICS>
[MASK]
<ANSWER>
[4*]C(C[8*])CC1=CCCCC1 [8*]CC [5*][NH2+]C [14*]c1cc([14*])n(C)n1
|
<SMILES>
CCOc1ccc(CC(=O)N2CCCNC(=O)Cn3nc(C)nc3C(C(C)C)NC(=O)C(Cc3ccccc3)NC(=O)CCC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1Cn2ncnc2CNC(=O)C(Cc2ccccc2)NC(=O)CCCN(C(=O)Cc2ccccc2)CCCN1
|
<CANONICAL>
CCc1c(NN)ncnc1N1CC(C)CC(C)C1C
<RANDOMIZED>
N1(c2ncnc(NN)c2CC)CC(CC(C1C)C)C
|
<SMILES>
Cc1ccc(C(C)(C)C[NH2+]CC(C)(C)CO)cc1C
<RANDOM_SMILES>
OCC(C[NH2+]CC(c1cc(c(cc1)C)C)(C)C)(C)C CC(C)(CO)C[NH2+]CC(C)(c1cc(c(C)cc1)C)C OCC(C[NH2+]CC(C)(C)c1cc(c(C)cc1)C)(C)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][C][NH2+1][C][C][Branch1][C][C][Branch1][C][C][C][O][C]... |
<CANONICAL>
CC(C)CC(=O)N(CC[NH+]1CCCCC1)Cc1ccc(C(C)(C)C)cc1
<RANDOMIZED>
C(CC(N(Cc1ccc(cc1)C(C)(C)C)CC[NH+]1CCCCC1)=O)(C)C
|
<SMILES>
CCOC1CCC(O)C([NH+](C)C)C1O
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [15*]C1CCC(O)C([15*])C1O [5*][NH+](C)C
|
<SMILES>
CC1CCCCN1C(=O)CSc1ccccc1Cl
<RANDOM_SMILES>
c1(Cl)c(SCC(=O)N2CCCCC2C)cccc1 c1cc(c(cc1)SCC(=O)N1CCCCC1C)Cl c1(Cl)ccccc1SCC(N1CCCCC1C)=O
<SELFIES>
[C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl]
<BRICS>
[11*]S[11*] [16*]c1ccccc1Cl [1*]C(=O)C[4*] [5*]N... |
<SMILES>
CCOP(=O)(CCBr)Oc1ccc(Cl)cc1
<RANDOM_SMILES>
O(c1ccc(Cl)cc1)P(OCC)(CCBr)=O C(OP(=O)(Oc1ccc(cc1)Cl)CCBr)C C(Br)CP(OCC)(Oc1ccc(Cl)cc1)=O
<SELFIES>
[C][C][O][P][=Branch1][C][=O][Branch1][Ring2][C][C][Br][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
<BRICS>
[4*]CC [16*]c1ccc(Cl)cc1 [3*]OP(=O)(CCBr)O... |
<SMILES>
CC(NC(=O)CN1CCC[NH+](CC(=O)N(C)C)CC1)c1ccco1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [5*]N[5*] [5*]N1CCC[NH+]([5*])CC1 [4*]C([8*])C [5*]N(C)C [1*]C(=O)C[4*]
|
<SMILES>
CSc1ccc(CC(N)C#N)cc1O
<RANDOM_SMILES>
NC(C#N)Cc1ccc(SC)c(O)c1 C(C(N)C#N)c1ccc(c(c1)O)SC c1(c(O)cc(cc1)CC(N)C#N)SC
<SELFIES>
[C][S][C][=C][C][=C][Branch1][Branch2][C][C][Branch1][C][N][C][#N][C][=C][Ring1][O][O]
<BRICS>
[11*]SC [16*]c1ccc([16*])c(O)c1 [8*]CC(N)C#N
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic ring
|
<SMILES>
Nc1c(O)cccc1OCc1ccc(F)c(F)c1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]C[8*] [16*]c1ccc(F)c(F)c1 [16*]c1cccc(O)c1N
|
<SMILES>
CC[NH+]1CCC(CCNc2ncnc3oc(-c4ccc(OCC[NH+](C)C)cc4)c(-c4ccccc4)c23)CC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1oc2ncnc([14*])c2c1[16*] [4*]CC[8*] [5*][NH+](C)C [5*][NH+]1CCC([15*])CC1 [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [5*]N[5*] [4*]CC[4*] [16*]c1ccccc1
|
<SMILES>
N#CC1CCCN1C(=O)C([NH3+])Cc1cn(C(N)=O)c2ccc(OC(=O)C(F)(F)F)cc12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1c[nH]c2ccccc12)N1CCCC1
|
<SMILES>
Cc1ccc(-c2cc(C(=O)NC(C)c3cccs3)[nH]n2)cc1
<RANDOM_SMILES>
c1(sccc1)C(NC(c1[nH]nc(-c2ccc(C)cc2)c1)=O)C c1csc(c1)C(C)NC(c1cc(n[nH]1)-c1ccc(cc1)C)=O N(C(c1cccs1)C)C(=O)c1[nH]nc(c1)-c1ccc(cc1)C
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][Branch1][C][C][C... |
<SMILES>
Cc1cc(NC(=O)CCNC(=O)C2CC[NH+](C(C)C(=O)Nc3cc(C(=O)NC(C)C)ccc3Cl)CC2)ccc1NC(=O)c1ccccc1C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])C [16*]c1ccc([16*])c(C)c1 [5*][NH+]1CCC([15*])CC1 [4*]C(C)C [5*]N[5*] [1*]C(=O)CC[4*] [16*]c1ccc(Cl)c([16*])c1 [1*]C([6*])=O [16*]c1ccccc1C
|
<SMILES>
CCOC(=O)COc1c(I)cc(C=C2SC(=O)N(CC(=O)[O-])C2=O)cc1OCC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NC(=O)C(=Cc2ccccc2)S1
|
<SMILES>
CCC(CC)N(CC(C)C)C(=O)c1ccc(Cl)cc1O
<BRICS>
[MASK]
<ANSWER>
[4*]C(CC)CC [5*]N([5*])[5*] [1*]C([6*])=O [16*]c1ccc(Cl)cc1O [4*]CC(C)C
|
<CANONICAL>
CCOC(=O)N1CCC(NC(=O)Nc2nnc(Cl)cc2Br)CC1
<RANDOMIZED>
O=C(OCC)N1CCC(CC1)NC(Nc1nnc(Cl)cc1Br)=O
|
<SMILES>
CCc1nnc(C)cc1C(=O)Nc1ccnn1CC1CCOC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccnn1CC1CCOC1)c1ccnnc1
|
<CANONICAL>
Cc1cc2nncn2c2c(C)cccc12
<RANDOMIZED>
c1c2c(n3c(nnc3)cc2C)c(cc1)C
|
<SMILES>
CCn1cc[nH+]c1C1C(c2ccccc2)Nc2cccc3c2C1NNC3=O
<RANDOM_SMILES>
c12C3C(C(Nc1cccc2C(=O)NN3)c1ccccc1)c1n(cc[nH+]1)CC c12C3NNC(=O)c2cccc1NC(c1ccccc1)C3c1n(CC)cc[nH+]1 C1(C(C2c3c(C(NN2)=O)cccc3N1)c1[nH+]ccn1CC)c1ccccc1
<SELFIES>
[C][C][N][C][=C][NH1+1][=C][Ring1][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][... |
<SMILES>
COC(C)(C)C(C)Nc1cc(C(=O)[O-])ccc1F
<RANDOM_SMILES>
c1c(C([O-])=O)cc(c(F)c1)NC(C)C(C)(C)OC CC(Nc1c(ccc(c1)C(=O)[O-])F)C(C)(C)OC COC(C)(C(C)Nc1c(F)ccc(C(=O)[O-])c1)C
<SELFIES>
[C][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][N][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=... |
<CANONICAL>
COc1cc(C=C2SC(=O)N(Cc3cccc4ccccc34)C2=O)ccc1C
<RANDOMIZED>
c1(c2ccccc2ccc1)CN1C(C(SC1=O)=Cc1cc(c(C)cc1)OC)=O
|
<SMILES>
O=c1c2sccc2n(Cc2ccc(F)cc2)c(=O)n1-c1ccc(F)c(Cl)c1
<RANDOM_SMILES>
c12ccsc1c(n(c(=O)n2Cc1ccc(F)cc1)-c1ccc(F)c(Cl)c1)=O O=c1n(-c2ccc(c(c2)Cl)F)c(c2sccc2n1Cc1ccc(cc1)F)=O c1(Cl)cc(ccc1F)-n1c(=O)c2c(n(Cc3ccc(F)cc3)c1=O)ccs2
<SELFIES>
[O][=C][C][S][C][=C][C][=Ring1][Branch1][N][Branch1][=N][C][C][=C][C][=C][Bran... |
<SMILES>
Cc1cc(OC2CCN(S(=O)(=O)c3ccc(Br)s3)CC2)cc(=O)o1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1ccc(Br)s1 [3*]O[3*] [5*]N1CCC([15*])CC1 [16*]c1cc(C)oc(=O)c1
|
<SMILES>
CC(C)[NH2+]Cc1ccccc1Oc1cc(Br)ccc1F
<RANDOM_SMILES>
c1(ccccc1Oc1c(F)ccc(c1)Br)C[NH2+]C(C)C C(C)(C)[NH2+]Cc1c(cccc1)Oc1cc(Br)ccc1F [NH2+](Cc1ccccc1Oc1cc(ccc1F)Br)C(C)C
<SELFIES>
[C][C][Branch1][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F]
<... |
<CANONICAL>
CCCOCCOC(=O)CS(=O)(=O)CC#N
<RANDOMIZED>
O=C(CS(=O)(=O)CC#N)OCCOCCC
|
<CANONICAL>
CNC(=O)C[NH+]1CCN(C(=O)Cn2cc(Br)ccc2=O)CC1
<RANDOMIZED>
c1c(cn(CC(=O)N2CC[NH+](CC(NC)=O)CC2)c(c1)=O)Br
|
<SMILES>
COCCn1ccc2cc(NC(=O)c3nn(-c4ccccc4)cc3-c3ccc(OC)c(OC)c3)ccc21
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CC[8*] [5*]N[5*] [16*]c1ccccc1 [9*]n1ccc2cc([16*])ccc21 [1*]C([6*])=O [3*]OC [9*]n1cc([16*])c([14*])n1
|
<SMILES>
O=C(OCCOc1ccc(F)cc1)c1cc(Cl)c2c(c1)OCO2
<RANDOM_SMILES>
O(C(=O)c1cc(Cl)c2c(c1)OCO2)CCOc1ccc(cc1)F c1(cc(Cl)c2c(c1)OCO2)C(=O)OCCOc1ccc(cc1)F c1c2c(OCO2)c(Cl)cc1C(=O)OCCOc1ccc(cc1)F
<SELFIES>
[O][=C][Branch1][S][O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][... |
<SMILES>
Cc1nn(-c2ccccc2)cc1CCC[NH+]=C(N)N1CCOCC1
<RANDOM_SMILES>
c1n(nc(c1CCC[NH+]=C(N1CCOCC1)N)C)-c1ccccc1 c1ccc(cc1)-n1cc(c(C)n1)CCC[NH+]=C(N)N1CCOCC1 c1cc(-n2nc(C)c(c2)CCC[NH+]=C(N)N2CCOCC2)ccc1
<SELFIES>
[C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][C][C][NH1+1][=C][... |
<CANONICAL>
COc1ccc(-c2nc3cc(Oc4ccc(-c5noc(C)n5)nc4)c(CN4CCCC4=O)cc3[nH]2)nc1
<RANDOMIZED>
C1(=O)N(CCC1)Cc1c(Oc2cnc(cc2)-c2nc(on2)C)cc2c([nH]c(-c3ccc(OC)cn3)n2)c1
|
<SMILES>
O=C(Nc1nc2cccnc2s1)Oc1ccc2cc(-c3c(Cl)cccc3Cl)[nH]c2c1
<RANDOM_SMILES>
c1c2nc(sc2ncc1)NC(Oc1cc2c(cc1)cc([nH]2)-c1c(Cl)cccc1Cl)=O c1(-c2cc3c(cc(cc3)OC(Nc3nc4c(s3)nccc4)=O)[nH]2)c(Cl)cccc1Cl Clc1cccc(Cl)c1-c1[nH]c2c(c1)ccc(c2)OC(=O)Nc1nc2c(s1)nccc2
<SELFIES>
[O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][N][=C][... |
<CANONICAL>
Cc1cncc(C(=O)Nc2c(Br)cc(Br)cc2C(=O)[O-])c1
<RANDOMIZED>
n1cc(cc(C(Nc2c(cc(cc2Br)Br)C([O-])=O)=O)c1)C
|
<CANONICAL>
O=C1NC(CCC(=O)N2CCSCC2)C(=O)Nc2ccccc21
<RANDOMIZED>
N1C(C(Nc2ccccc2C1=O)=O)CCC(=O)N1CCSCC1
|
<SMILES>
COc1ccc(Br)cc1C1CCCN1C(=O)c1coc(C[NH3+])c1
<RANDOM_SMILES>
c1(C[NH3+])cc(co1)C(N1CCCC1c1cc(ccc1OC)Br)=O C1(c2cc(ccc2OC)Br)CCCN1C(=O)c1cc(oc1)C[NH3+] o1cc(C(=O)N2C(CCC2)c2cc(Br)ccc2OC)cc1C[NH3+]
<SELFIES>
[C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1]... |
<CANONICAL>
CCC(=O)OCC12CCCC(C)=C1CCC1C2CCC2(C)C(OC(=O)CC)CCC12
<RANDOMIZED>
CC12C(CCC2C2CCC3=C(CCCC3(C2CC1)COC(CC)=O)C)OC(CC)=O
|
<SMILES>
CCC(C)O[Si](CCS)(OC(C)CC)OC(C)CC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)Nc2cccc(C(F)(F)F)c2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)Nc1ccccc1
|
<SMILES>
C[NH+]=C(NCc1cc(-c2ccccc2)no1)N1CCC([NH+]2CCCCC2)C1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCc1cc(-c2ccccc2)no1)N1CCC([NH+]2CCCCC2)C1
|
<CANONICAL>
CC(C)CC([NH3+])C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)[O-])C(C)C
<RANDOMIZED>
[NH3+]C(C(=O)NC(C(=O)NC(CC(C)C)C(=O)N1CCCC1C([O-])=O)C(C)C)CC(C)C
|
<SMILES>
Cc1ccc(Br)c(NC(=O)c2cc(C)nn2CCO)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1nc(C)cc1[14*] [8*]CCO [5*]N[5*] [16*]c1cc(C)ccc1Br [1*]C([6*])=O
|
<CANONICAL>
Cc1ccc2c(ccn2CCSc2ccccc2)c1
<RANDOMIZED>
c1cc(cc2c1n(CCSc1ccccc1)cc2)C
|
<SMILES>
Cn1c(=O)n2n(c1=O)C1CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C3(c3ccc(Cl)cc3)C(c3ccc(O)cc3Cl)C1=CC2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C2CC3C(=CCn4c(=O)[nH]c(=O)n43)C(c3ccccc3)C2(c2ccccc2)C(=O)N1Nc1ccccn1
|
<SMILES>
CC1=CC[NH+](CC2CCC(C)(C)O2)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CC[NH+](CC2CCCO2)CC1
|
<SMILES>
CC(C(=O)N(CC(=O)[O-])Cc1ccc(C(F)(F)F)cc1)n1cccn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1cccn1)NCc1ccccc1
|
<SMILES>
CCc1ccc(C(=O)COC(=O)c2c(C)c(-c3ccccc3)nc3ccccc23)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccccc1 [14*]c1nc2ccccc2c([16*])c1C [8*]CC [1*]C([6*])=O
|
<SMILES>
CC(C)CC([NH3+])c1sccc1Br
<RANDOM_SMILES>
C(CC([NH3+])c1sccc1Br)(C)C c1c(Br)c(sc1)C(CC(C)C)[NH3+] C(C(C)C)C(c1sccc1Br)[NH3+]
<SELFIES>
[C][C][Branch1][C][C][C][C][Branch1][C][NH3+1][C][S][C][=C][C][=Ring1][Branch1][Br]
<BRICS>
[14*]c1sccc1Br [8*]C([NH3+])CC(C)C
<SCAFFOLD>
c1ccsc1
<TAGS>
aromatic ring
|
<CANONICAL>
CN(CC(=O)NC1CC1)C(=O)COC(=O)CCC(=O)c1ccc2c(c1)CCCC2
<RANDOMIZED>
C(=O)(c1cc2c(cc1)CCCC2)CCC(OCC(=O)N(C)CC(=O)NC1CC1)=O
|
<SMILES>
CCC1=C(C)c2cc3[nH]c(cc4[nH]c(cc(=NC)c(C(CC)C(=O)[O-])c(C)ccc1n2)c(C(CC)C(=O)[O-])c4C)c(C)c3CC
<RANDOM_SMILES>
CN=c1cc2c(c(c([nH]2)cc2[nH]c(c(c2C)CC)cc2C(=C(CC)c(n2)ccc(c1C(CC)C(=O)[O-])C)C)C)C(CC)C(=O)[O-] C(C)C(C([O-])=O)c1c(C)c2cc3c(c(CC)c([nH]3)cc3nc(ccc(C)c(C(CC)C([O-])=O)c(cc1[nH]2)=NC)C(CC)=C3C)C C([O-... |
<CANONICAL>
C[NH+]=C(NCc1ccc(Oc2ccc(F)cc2)nc1)NCc1nc(C(F)(F)F)cs1
<RANDOMIZED>
N(C(NCc1scc(n1)C(F)(F)F)=[NH+]C)Cc1ccc(Oc2ccc(F)cc2)nc1
|
<SMILES>
COC(=O)C(C#N)=C(SC)SC1OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOCC1
|
<SMILES>
CCCNc1cccc(C[NH+](C)C2CCCC2)n1
<RANDOM_SMILES>
C[NH+](Cc1nc(NCCC)ccc1)C1CCCC1 c1c(C[NH+](C)C2CCCC2)nc(NCCC)cc1 C1CCCC1[NH+](C)Cc1nc(ccc1)NCCC
<SELFIES>
[C][C][C][N][C][=C][C][=C][C][Branch1][=N][C][NH1+1][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][=N][Ring1][=C]
<BRICS>
[5*][NH+]([5*])C [15*]C1CCCC1 [5*... |
<SMILES>
CCCC[NH+](Cc1ccccc1)C1CCC(=O)N(Cc2cc3c(cc2Cl)OCO3)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCC([NH2+]Cc2ccccc2)CCN1Cc1ccc2c(c1)OCO2
|
<SMILES>
C[NH2+]C(c1cc(Br)ccc1I)c1cc(C)ccc1OC
<RANDOM_SMILES>
Cc1cc(C(c2c(I)ccc(Br)c2)[NH2+]C)c(OC)cc1 c1c(Br)ccc(c1C([NH2+]C)c1c(ccc(C)c1)OC)I Cc1cc(c(cc1)OC)C(c1cc(ccc1I)Br)[NH2+]C
<SELFIES>
[C][NH2+1][C][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][I][C][=C][C][Branch1][C][C][=C][C][=C][Ring... |
<SMILES>
CC(C)c1noc(N2CCC(N3CCCC3=O)C2)n1
<RANDOM_SMILES>
O=C1N(CCC1)C1CCN(c2onc(n2)C(C)C)C1 C1CN(C(C1)=O)C1CN(c2onc(n2)C(C)C)CC1 c1(N2CCC(C2)N2CCCC2=O)nc(C(C)C)no1
<SELFIES>
[C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][C][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][Ring1][O][=N][Ring1... |
<SMILES>
CC(C)NC(=O)c1cccc(NC(=O)CCC(=O)OCCc2ccccc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCC(=O)OCCc1ccccc1)Nc1ccccc1
|
<SMILES>
C=C(C)c1ccc(NC(=O)N2C3=C(C=CC(C(=O)NCC(F)(F)F)[NH2+]3)[NH+]3CCC2C3)nc1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N1C2=C(C=CC([13*])[NH2+]2)[NH+]2CCC1C2 [14*]c1ccc(C(=C)C)cn1 [5*]N[5*] [4*]CC(F)(F)F [1*]C([1*])=O
|
<CANONICAL>
CCC1OC2(C)C(O)C(C=CC=CC=Cc3oc(=O)cc(OC)c3C)OC1(C)C2O
<RANDOMIZED>
c1(c(C=CC=CC=CC2OC3(C)C(C(C2O)(C)OC3CC)O)oc(=O)cc1OC)C
|
<CANONICAL>
O=[N+]([O-])c1cccc(C2Nc3ccc(S(=O)(=O)Nc4ccc(Br)cc4)cc3C3C=CCC32)c1
<RANDOMIZED>
c1cc(S(=O)(Nc2ccc(Br)cc2)=O)cc2C3C(C(Nc21)c1cccc(c1)[N+]([O-])=O)CC=C3
|
<SMILES>
NC(=O)N1CCCC(C(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)C1
<RANDOM_SMILES>
c1cc(NC(=O)C2CN(CCC2)C(N)=O)cc(c1OC(F)F)Cc1ccccc1 NC(=O)N1CCCC(C(Nc2cc(Cc3ccccc3)c(cc2)OC(F)F)=O)C1 C(Nc1cc(Cc2ccccc2)c(OC(F)F)cc1)(=O)C1CN(CCC1)C(=O)N
<SELFIES>
[N][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][P][C][=Branch1][C][=O][N]... |
<SMILES>
Nc1ccn(C2OC(COC(=O)OCc3ccc([N+](=O)[O-])s3)C(O)C2O)c(=O)n1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [14*]c1ccc([N+](=O)[O-])s1 [13*]C1OC([13*])C(O)C1O [4*]C[8*] [1*]C([1*])=O [9*]n1ccc(N)nc1=O
|
<SMILES>
CCOP(=O)(OCC)C(Nc1c(C)cc(C)cc1C)c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CNc2ccccc2)cc1
|
<CANONICAL>
O=C(Nc1cccc(-c2cccc(Cl)c2)n1)C1(c2ccc3c(c2)OCO3)CC1
<RANDOMIZED>
C1C(C1)(c1ccc2c(OCO2)c1)C(Nc1nc(ccc1)-c1cccc(c1)Cl)=O
|
<SMILES>
CC(CBr)CCCNC(=O)Cc1cccc(F)c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [5*]N[5*] [16*]c1cccc(F)c1 [4*]CCCC(C)CBr
|
<SMILES>
COC1C(O)C(C)=CC23OC2(CC(C)C3O)C(=O)C(C)C(O)C2C1C2(C)C
<RANDOM_SMILES>
C1(C(C)C(C23C(C(O)C(C2)C)(C=C(C(O)C(C2C1C2(C)C)OC)C)O3)=O)O C1(C2C1C(C(O)C(=CC13C(C(C)CC1(O3)C(=O)C(C2O)C)O)C)OC)(C)C C1(O)C(=CC23C(C(C(C(O)C4C(C4C1OC)(C)C)C)=O)(O3)CC(C)C2O)C
<SELFIES>
[C][O][C][C][Branch1][C][O][C][Branch1][C][C][=C][C]... |
<CANONICAL>
O=C1NCCC1CC(c1ccc(F)cc1)N1CCC(c2ccc(O)cc2)C(F)(F)C1
<RANDOMIZED>
C1(C(CN(CC1)C(c1ccc(cc1)F)CC1CCNC1=O)(F)F)c1ccc(cc1)O
|
<SMILES>
O=C(COc1ccc(F)cc1)Nc1ccccc1-c1nc(-c2ccc(F)cc2)no1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)Nc1ccccc1-c1nc(-c2ccccc2)no1
|
<SMILES>
CCCCc1ccc(-n2nnc(C=O)c2COC)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [9*]n1nnc(C=O)c1[14*] [4*]C[8*] [3*]OC [8*]CCCC
|
<SMILES>
COc1ccc2sc3c(c2c1)c1ccccc1c1c3c2c3ccccc3c3ccccc3c2n1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc([14*])nc([14*])n1 [16*]c1ccccc1 [3*]OC [9*]n1c2c3ccccc3c3ccccc3c2c2c3sc4ccc([16*])cc4c3c3ccccc3c21
|
<SMILES>
CCC1C(C(OC)Sc2ccccc2)C1(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(SCC2CC2)cc1
|
<SMILES>
COc1ccc(OC)c2c1cc(C(=O)NC1CCC[NH+](C)C1)n2C
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCC[NH+](C)C1 [5*]N[5*] [14*]c1cc2c([16*])ccc([16*])c2n1C [1*]C([6*])=O [3*]OC
|
<SMILES>
O=C1CCN(C(=O)c2ccnc3n[nH]nc23)CC1
<RANDOM_SMILES>
C1N(CCC(C1)=O)C(c1c2c(n[nH]n2)ncc1)=O n1[nH]nc2nccc(c21)C(=O)N1CCC(CC1)=O c1cc(c2c(n1)n[nH]n2)C(N1CCC(=O)CC1)=O
<SELFIES>
[O][=C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=N][C][=N][NH1][N][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][P... |
<SMILES>
C#CC1(OC(=O)c2ccc(C)cc2)C(COC(=O)c2ccc(Cl)cc2)OC(OC(=O)c2ccc(C)cc2)C1OC(=O)c1ccc(C)cc1
<RANDOM_SMILES>
c1c(ccc(C)c1)C(=O)OC1(C(COC(=O)c2ccc(Cl)cc2)OC(C1OC(=O)c1ccc(cc1)C)OC(=O)c1ccc(C)cc1)C#C Cc1ccc(cc1)C(OC1(C(OC(C1OC(c1ccc(cc1)C)=O)OC(=O)c1ccc(C)cc1)COC(c1ccc(Cl)cc1)=O)C#C)=O O=C(c1ccc(C)cc1)OC1C(OC(C1(OC(... |
<SMILES>
NC(=O)c1cc(NCCCc2ccccc2)ccc1N
<RANDOM_SMILES>
C(Cc1ccccc1)CNc1cc(C(=O)N)c(cc1)N C(CCc1ccccc1)Nc1ccc(c(c1)C(N)=O)N c1c(c(cc(NCCCc2ccccc2)c1)C(=O)N)N
<SELFIES>
[N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N]
<BRICS>
[16*]c1ccc(N)c([16*]... |
<SMILES>
CC1=C(c2ccc3ccccc3c2C(O)(c2ccccc2)c2ccccc2)CC=C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CCC(c2ccc3ccccc3c2C(c2ccccc2)c2ccccc2)=C1
|
<SMILES>
CCC1CCC[NH+](CC(=O)Cc2ccc(F)cc2)C1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [4*]CC(=O)C[8*] [16*]c1ccc(F)cc1 [5*][NH+]1CCCC([15*])C1
|
<CANONICAL>
CC(=O)c1ccc(Cc2csc3ccccc23)o1
<RANDOMIZED>
c1(oc(C(=O)C)cc1)Cc1c2c(sc1)cccc2
|
<CANONICAL>
CCN(Cc1ccc(N(C)C)cc1)C(=O)CCCCC[NH3+]
<RANDOMIZED>
C(N(C(=O)CCCCC[NH3+])CC)c1ccc(cc1)N(C)C
|
<CANONICAL>
CC(C)n1ccc(Cc2nc(=O)c3ccc(F)cc3[nH]2)n1
<RANDOMIZED>
Fc1cc2c(cc1)c(nc(Cc1ccn(n1)C(C)C)[nH]2)=O
|
<SMILES>
CC1CCC(Oc2ccc(C(=O)[O-])cc2[N+](=O)[O-])CC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OC2CCCCC2)cc1
|
<SMILES>
COc1ccc(CC(=O)N2CCCC(c3cc4nc(C)c(C)c(=O)n4[nH]3)C2)cc1OC
<RANDOM_SMILES>
c1(C)c(n2[nH]c(C3CN(CCC3)C(=O)Cc3ccc(OC)c(OC)c3)cc2nc1C)=O c1(cc(c(cc1)OC)OC)CC(N1CCCC(C1)c1cc2nc(c(c(=O)n2[nH]1)C)C)=O COc1cc(ccc1OC)CC(N1CC(c2[nH]n3c(c2)nc(c(C)c3=O)C)CCC1)=O
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring2][Branch2][C]... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.