text stringlengths 37 3.91k |
|---|
<SMILES>
CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)ccc3OCc3ccc(Cl)cc3)c(=O)n2C1c1ccc(OCC(=O)OC)c(OCC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1c(=Cc2ccccc2OCc2ccccc2)sc2n1C(c1ccccc1)C=CN=2
|
<SMILES>
CCOC(c1noc(C2[NH2+]CCC2C)n1)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1noc(C2CCC[NH2+]2)n1
|
<SMILES>
Cc1oc(C(=O)[O-])cc1C[NH2+]CC(C)(O)CO
<BRICS>
[MASK]
<ANSWER>
[4*]C[8*] [5*][NH2+][5*] [4*]CC(C)(O)CO [6*]C(=O)[O-] [14*]c1cc([16*])c(C)o1
|
<SMILES>
Cc1cccc(C[NH2+]C(CCO)c2ccccc2)c1
<RANDOM_SMILES>
C(CCO)(c1ccccc1)[NH2+]Cc1cccc(C)c1 c1c(C(CCO)[NH2+]Cc2cc(ccc2)C)cccc1 C(CO)C([NH2+]Cc1cccc(C)c1)c1ccccc1
<SELFIES>
[C][C][=C][C][=C][C][Branch1][P][C][NH2+1][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C]
<BRICS>
[16*]... |
<CANONICAL>
COc1cccc(C(=O)OCC(=O)Nc2nccs2)c1
<RANDOMIZED>
s1ccnc1NC(COC(=O)c1cc(ccc1)OC)=O
|
<CANONICAL>
CC(C)(C)c1ccccc1OCc1ccccc1C[NH3+]
<RANDOMIZED>
c1ccc(c(c1)C[NH3+])COc1ccccc1C(C)(C)C
|
<SMILES>
c1ccc2c(c1)CCCOCCOc1ccccc1OCCCCCO2
<BRICS>
[MASK]
<ANSWER>
c1ccc2c(c1)CCCOCCOc1ccccc1OCCCCCO2
|
<SMILES>
CC(C)(O)C([NH3+])C1=CCC=C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1=CCC=C1
|
<CANONICAL>
COc1cccc2c1cc1c(=O)n(CC(=O)NC(C)c3ccccc3)nc(C)n12
<RANDOMIZED>
c1ccccc1C(C)NC(Cn1nc(C)n2c3c(c(OC)ccc3)cc2c1=O)=O
|
<SMILES>
SCCCCCCCCCCc1ccsc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccsc1
|
<SMILES>
CC1CC(C(=O)[O-])CN(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)C1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([14*])o1 [5*]N1CC([15*])CC(C)C1 [5*]N[5*] [4*]C[8*] [1*]C([1*])=O [6*]C(=O)[O-] [14*]c1nc2ccccc2s1
|
<CANONICAL>
CC(C)(C[NH3+])c1nccc(-c2ccccc2)n1
<RANDOMIZED>
c1(-c2ccccc2)nc(C(C)(C[NH3+])C)ncc1
|
<SMILES>
COC(=O)NC(C(=O)N1CCCC1c1[nH]c(-c2ccc3cc(-c4ccc(-c5c[nH+]c(C6CCCN6C(=O)C(C(C)C)N(C)C(=O)[O-])[nH]5)cn4)ncc3c2)c[nH+]1)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(-c2cc3ccc(-c4c[nH+]c(C5CCCN5)[nH]4)cc3cn2)ncc1-c1c[nH+]c(C2CCCN2)[nH]1
|
<SMILES>
Clc1ccc(OCCSc2nncn2C2CC2)c(Br)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCCSc2nncn2C2CC2)cc1
|
<SMILES>
CC1(C=NO)CSC(=NO)S1
<RANDOM_SMILES>
ON=C1SCC(S1)(C)C=NO CC1(CSC(S1)=NO)C=NO S1C(C=NO)(C)CSC1=NO
<SELFIES>
[C][C][Branch1][Ring2][C][=N][O][C][S][C][=Branch1][Ring1][=N][O][S][Ring1][#Branch2]
<BRICS>
CC1(C=NO)CSC(=NO)S1
<SCAFFOLD>
N=C1SCCS1
<TAGS>
ring
|
<SMILES>
O=S1(=O)CCN(CCOc2ccc3oc(-c4cc5sccc5cn4)cc(=NO)c3c2)CC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc(=NO)c2cc([16*])ccc2o1 [5*]N1CCS(=O)(=O)CC1 [3*]O[3*] [4*]CC[4*] [14*]c1cc2sccc2cn1
|
<SMILES>
CCCc1ccc(C2(C(=O)OCC)CC2)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CC2)cc1
|
<SMILES>
Cc1cccc(-c2ccc(C(=O)N3CCC(NS(=O)(=O)c4ccc(F)cc4)CC3)c(=O)[nH]2)c1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [16*]c1cccc(C)c1 [5*]N1CCC([15*])CC1 [12*]S(=O)(=O)c1ccc(F)cc1 [14*]c1ccc([16*])c(=O)[nH]1 [1*]C([6*])=O
|
<SMILES>
CCOCCCC(CNC(=O)OC(C)(C)C)(C(=O)[O-])c1ccccc1F
<BRICS>
[MASK]
<ANSWER>
[4*]CCCC([8*])(C[4*])C(=O)[O-] [4*]CC [3*]O[3*] [5*]N[5*] [1*]C([1*])=O [4*]C(C)(C)C [16*]c1ccccc1F
|
<CANONICAL>
CCc1ccc(C([NH3+])Cc2ccc(I)cc2)o1
<RANDOMIZED>
c1(oc(CC)cc1)C(Cc1ccc(cc1)I)[NH3+]
|
<SMILES>
Cc1cc2c(cc1CNC(=O)C(O)C[NH3+])OCO2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)OCO2
|
<CANONICAL>
CC(C#N)C(=O)NCc1cccnn1
<RANDOMIZED>
c1nnc(cc1)CNC(=O)C(C#N)C
|
<SMILES>
O=C([O-])CC(O)C[NH2+]CC1(O)CCOC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOC1
|
<CANONICAL>
COc1cc(C=C(C#N)C(=O)NC2CCCCC2)ccc1OCc1ccccc1C
<RANDOMIZED>
C1CCCC(C1)NC(=O)C(=Cc1ccc(c(c1)OC)OCc1ccccc1C)C#N
|
<SMILES>
CCOC(=O)C=C(C)Nc1sc2c(c1C#N)CCC2
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc2c(s1)CCC2
|
<SMILES>
O=C([O-])c1cc(COCC=Cc2ccccc2)ccn1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Cc1ccccc1)COCc1ccncc1
|
<CANONICAL>
CCc1cc(CC)n(-c2cc(C)ncc2C[NH2+]C(C)C)n1
<RANDOMIZED>
n1c(cc(c(C[NH2+]C(C)C)c1)-n1c(cc(CC)n1)CC)C
|
<SMILES>
COc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(OC)c1Br
<RANDOM_SMILES>
C(C12CC3CC(C1)CC(C3)C2)NC(c1cc(OC)c(c(c1)OC)Br)=O C12CC3CC(C2)(CC(C3)C1)CNC(c1cc(OC)c(c(c1)OC)Br)=O C1C2CC3(CC1CC(C3)C2)CNC(c1cc(c(Br)c(c1)OC)OC)=O
<SELFIES>
[C][O][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O]... |
<SMILES>
CCN(CC)C(=O)C(C)[NH+]1CC(C)OC(CO)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1COCC[NH2+]1
|
<CANONICAL>
CN1CCN(c2cc(N(C)Cc3ccc(Br)cc3Cl)ncn2)CC1=O
<RANDOMIZED>
C1N(CC(=O)N(C1)C)c1ncnc(c1)N(Cc1c(cc(Br)cc1)Cl)C
|
<SMILES>
CCC=CCC=CCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C(=O)[O-])[N+](C)(C)C)COC(=O)CCC=CCC=CCCCCCCCC
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
CCCCCC(B1OC(C)(C)C(C)(C)O1)=C(C)C(=O)[O-]
<RANDOM_SMILES>
O1B(C(=C(C([O-])=O)C)CCCCC)OC(C1(C)C)(C)C C1(C)(OB(OC1(C)C)C(CCCCC)=C(C)C(=O)[O-])C CC1(C)C(OB(C(CCCCC)=C(C)C([O-])=O)O1)(C)C
<SELFIES>
[C][C][C][C][C][C][Branch2][Ring1][Ring2][B][O][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][... |
<CANONICAL>
Cn1nc2c(CC(=O)[O-])cccc2c1Br
<RANDOMIZED>
c1(CC([O-])=O)c2c(ccc1)c(Br)n(C)n2
|
<SMILES>
CCCCN(c1cc(C[NH2+]CCC)ccn1)C(C)CC
<RANDOM_SMILES>
[NH2+](CCC)Cc1cc(ncc1)N(C(CC)C)CCCC CC(CC)N(c1cc(C[NH2+]CCC)ccn1)CCCC C(C)C[NH2+]Cc1cc(ncc1)N(C(CC)C)CCCC
<SELFIES>
[C][C][C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][NH2+1][C][C][C][=C][C][=N][Ring1][O][C][Branch1][C][C][C][C]
<BRICS>
[4*]CCC [4*]... |
<SMILES>
CC(C)c1[nH]n(C2CCCC2)c2nnc(N)c1-2
<SCAFFOLD>
[MASK]
<ANSWER>
c1nnc2n(C3CCCC3)[nH]cc1-2
|
<CANONICAL>
CCCCCOCCCC[n+]1ccc(CCCc2cc[n+](C)cc2)cc1
<RANDOMIZED>
CCCCCOCCCC[n+]1ccc(cc1)CCCc1cc[n+](C)cc1
|
<CANONICAL>
Cc1ccc2[nH]nc(C(=O)NCCc3ccc(CO)cc3)c2c1
<RANDOMIZED>
c1c(ccc(CCNC(c2c3cc(C)ccc3[nH]n2)=O)c1)CO
|
<SMILES>
CCCN(Cc1csc(COc2ccc(C)c(C)c2)n1)C(=O)c1ccc(OC)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(C)c1 [14*]c1csc([14*])n1 [16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CCC [4*]C[8*] [5*]N([5*])[5*] [1*]C([6*])=O [3*]OC
|
<SMILES>
Cc1nc(-c2cc(S(=O)(=O)N(C)Cc3ccco3)c(C)n2C)sc1C(=O)N1CCCCCC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCCCC1 [14*]c1ccco1 [14*]c1nc(C)c([14*])s1 [12*]S(=O)(=O)c1cc([14*])n(C)c1C [4*]C[8*] [5*]N([5*])C [1*]C([6*])=O
|
<SMILES>
CCS(=O)(=O)N1CCN(C(=O)c2cc(Cl)c3c(c2)OCO3)CC1
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)CC [1*]C([6*])=O [5*]N1CCN([5*])CC1 [16*]c1cc(Cl)c2c(c1)OCO2
|
<SMILES>
O=C(C1CCNc2ccccc21)N(CCO)CC(F)(F)F
<BRICS>
[MASK]
<ANSWER>
[4*]CC(F)(F)F [1*]C(=O)C1CCNc2ccccc21 [4*]CCO [5*]N([5*])[5*]
|
<SMILES>
CC(=O)N1CC[NH+]2CC(CO[Si](C)(C)C(C)(C)C)N(c3cc(-c4ccc(F)cc4C)c(N(C)C(=O)C(C)(C)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cn3)CC2C1
<RANDOM_SMILES>
FC(c1cc(C(F)(F)F)cc(c1)C(C)(C)C(=O)N(c1c(cc(nc1)N1C(C[NH+]2C(CN(C(=O)C)CC2)C1)CO[Si](C)(C(C)(C)C)C)-c1ccc(cc1C)F)C)(F)F [Si](OCC1N(CC2[NH+](C1)CCN(C(=O)C)C2)c1ncc(N(C(=O)C(c2c... |
<SMILES>
C=CC(=O)Nc1cccc(C(=O)Nc2cccc(C(C)Nc3cncc(-c4ccc(O)c(OC)c4)n3)c2)c1
<RANDOM_SMILES>
c1(C(Nc2cc(ccc2)C(C)Nc2nc(-c3ccc(c(c3)OC)O)cnc2)=O)cc(NC(=O)C=C)ccc1 C(c1cccc(NC(C=C)=O)c1)(Nc1cc(C(C)Nc2cncc(-c3cc(c(cc3)O)OC)n2)ccc1)=O c1(-c2nc(NC(C)c3cccc(c3)NC(=O)c3cccc(NC(C=C)=O)c3)cnc2)ccc(O)c(c1)OC
<SELFIES>
[C][=C][... |
<CANONICAL>
C[NH2+]C(c1cc(OC)c(Br)cc1OC)C1CCCC1(C)C
<RANDOMIZED>
c1(c(OC)cc(Br)c(c1)OC)C([NH2+]C)C1C(C)(C)CCC1
|
<CANONICAL>
C[NH2+]C(Cc1cc(OC)ccc1Br)c1ncc(Cl)cc1Cl
<RANDOMIZED>
c1(c(ccc(c1)OC)Br)CC(c1c(Cl)cc(cn1)Cl)[NH2+]C
|
<CANONICAL>
CC1=CCCN(C(=O)N(CC(=O)[O-])C(C)C)C1
<RANDOMIZED>
C(=O)(N1CC(C)=CCC1)N(CC(=O)[O-])C(C)C
|
<CANONICAL>
Cc1ccc(Br)cc1NC(=O)c1ccc(Cl)o1
<RANDOMIZED>
c1(Cl)oc(cc1)C(=O)Nc1c(ccc(Br)c1)C
|
<SMILES>
CSC(C)(C)CNS(=O)(=O)c1ccc(N)cc1[N+](=O)[O-]
<RANDOM_SMILES>
c1c(N)ccc(S(=O)(=O)NCC(C)(C)SC)c1[N+]([O-])=O S(C)C(C)(C)CNS(c1ccc(N)cc1[N+]([O-])=O)(=O)=O O=[N+]([O-])c1c(ccc(N)c1)S(=O)(NCC(C)(SC)C)=O
<SELFIES>
[C][S][C][Branch1][C][C][Branch1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Bra... |
<SMILES>
CCOc1c(OC)cccc1C1=C(O)C(=O)N(c2cccc(C(=O)OC)c2)C1c1cn(C)c2ccc(OC)cc12
<BRICS>
[MASK]
<ANSWER>
[10*]N1C(=O)C(O)=C(c2cccc([16*])c2[16*])C1[13*] [4*]CC [3*]O[3*] [16*]c1cccc([16*])c1 [16*]c1ccc2c(c1)c([16*])cn2C [1*]C([6*])=O [3*]OC
|
<SMILES>
ClC(Cl)Oc1cccc2ccccc12
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc2ccccc12 [3*]OC(Cl)Cl
|
<SMILES>
COc1ccc(C=NN2CCCCC2C(=O)N2c3ccc(Cl)cc3NC(=O)c3ccccc32)cc1OCCC(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1Nc2ccccc2N(C(=O)C2CCCCN2N=Cc2ccccc2)c2ccccc21
|
<SMILES>
Cc1ccc(C(CCC2CC2)NN)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCCC2CC2)cc1
|
<SMILES>
Cn1cc(C(=O)NCC2CCN(C(=O)Nc3cccc4cccnc34)CC2)cn1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc2cccnc12 [5*]N[5*] [16*]c1cnn(C)c1 [4*]C[8*] [5*]N1CCC([15*])CC1 [1*]C([1*])=O [1*]C([6*])=O
|
<SMILES>
COC(=O)C([NH2+]CCC1CCCC1)C1CC1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([4*])[8*] [15*]C1CC1 [4*]CC[8*] [15*]C1CCCC1 [5*][NH2+][5*] [3*]OC
|
<SMILES>
CC(C)S(=O)(=O)c1ccc(Oc2ccc(F)cc2F)c(Br)c1
<RANDOM_SMILES>
Brc1cc(ccc1Oc1c(F)cc(F)cc1)S(=O)(C(C)C)=O c1(c(Oc2c(cc(cc2)F)F)ccc(c1)S(=O)(=O)C(C)C)Br S(=O)(=O)(c1ccc(Oc2ccc(cc2F)F)c(Br)c1)C(C)C
<SELFIES>
[C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branc... |
<SMILES>
N#CC(c1cc(Br)cs1)N1CCCCCC1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc(Br)cs1 [5*]N1CCCCCC1 [4*]C([8*])C#N
|
<SMILES>
N#Cc1c2c(c(=S)n(N)c1N)CCCC2
<RANDOM_SMILES>
N#Cc1c2c(CCCC2)c(=S)n(N)c1N c1(=S)n(c(N)c(C#N)c2CCCCc21)N c1(c(N)n(c(=S)c2CCCCc21)N)C#N
<SELFIES>
[N][#C][C][C][=C][Branch1][=N][C][=Branch1][C][=S][N][Branch1][C][N][C][=Ring1][Branch2][N][C][C][C][C][Ring1][N]
<BRICS>
N#Cc1c2c(c(=S)n(N)c1N)CCCC2
<SCAFFOLD>
S=c... |
<CANONICAL>
COc1cccc(CC[NH2+]C(C)(C)CO)c1
<RANDOMIZED>
C(C(C)([NH2+]CCc1cccc(c1)OC)C)O
|
<SMILES>
COC(=O)c1cn(CN(CC(C)C)C2CCS(=O)(=O)C2)nn1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CCS(=O)(=O)C1 [5*]N([5*])C[8*] [9*]n1cc([14*])nn1 [1*]C([6*])=O [3*]OC [4*]CC(C)C
|
<SMILES>
Cc1cc(C[NH3+])nc(N2CCN3C(=O)CCC3C2)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCC2CN(c3ncccn3)CCN12
|
<SMILES>
Cc1cc(C(=O)Nc2ccc(F)cc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2ccc(C(=O)N3CCC(C)CC3)c(Cl)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1F [16*]c1ccc([16*])c(C)c1 [5*][NH+]1CCC([15*])CC1 [16*]c1ccc([16*])c(Cl)c1 [5*]N1CCC(C)CC1 [5*]N[5*] [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
O=CCC[NH+]1CCC(Oc2ccc(-c3ccc4c(Cl)nccc4c3)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC=O [5*][NH+]1CCC([15*])CC1 [16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccc2c(Cl)nccc2c1
|
<CANONICAL>
FC(F)(F)c1ccc(NC2CCCCC2)cn1
<RANDOMIZED>
C(c1ncc(NC2CCCCC2)cc1)(F)(F)F
|
<SMILES>
O=C(CC1CSc2nc3c(cnn3-c3ccccc3)c(=O)n21)N1CCCC1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC1 [1*]C(=O)CC1CSc2nc3c(cnn3[9*])c(=O)n21 [16*]c1ccccc1
|
<SMILES>
CCOC(=O)c1ccc2nc(NC(=O)CCCCCNC(=O)c3ccccc3)sc2c1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [14*]c1nc2ccc([16*])cc2s1 [5*]N[5*] [16*]c1ccccc1 [1*]C([6*])=O [1*]C(=O)CCCCC[4*]
|
<SMILES>
Fc1cccc(Cl)c1COc1ccc(Cl)cc1C[NH2+]C1CCCCCCC1
<RANDOM_SMILES>
Fc1c(COc2ccc(Cl)cc2C[NH2+]C2CCCCCCC2)c(Cl)ccc1 c1(Cl)ccc(OCc2c(F)cccc2Cl)c(C[NH2+]C2CCCCCCC2)c1 C1CC(CCCCC1)[NH2+]Cc1c(ccc(Cl)c1)OCc1c(Cl)cccc1F
<SELFIES>
[F][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][O][C][=C][C][=C][Branch1][C][Cl... |
<SMILES>
CC1CNc2ccccc2N1CC1CCC1
<RANDOM_SMILES>
c1ccc2NCC(N(c2c1)CC1CCC1)C c12ccccc1N(C(C)CN2)CC1CCC1 c12ccccc1NCC(N2CC1CCC1)C
<SELFIES>
[C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2][C][C][C][C][C][Ring1][Ring2]
<BRICS>
[5*]N1c2ccccc2NCC1C [4*]C[8*] [15*]C1CCC1
<SCAFFOLD>
c1ccc2c(c1)NCCN2C... |
<CANONICAL>
COc1cccc(C(=O)NCCNC(=O)C(C)C)c1OC(F)F
<RANDOMIZED>
C(NC(c1c(c(ccc1)OC)OC(F)F)=O)CNC(=O)C(C)C
|
<SMILES>
COCc1nc(C(C)[NH3+])nn2cnnc12
<RANDOM_SMILES>
CC([NH3+])c1nn2cnnc2c(n1)COC n1c(nc(COC)c2n1cnn2)C(C)[NH3+] c1(C([NH3+])C)nc(c2nncn2n1)COC
<SELFIES>
[C][O][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][NH3+1][=N][N][C][=N][N][=C][Ring1][N][Ring1][Branch1]
<BRICS>
[8*]C(C)[NH3+] [4*]C[8*] [14*]c1nc([14*])c... |
<CANONICAL>
CC(C)c1ccc(C=O)c(O)c1O
<RANDOMIZED>
C(c1ccc(C(C)C)c(O)c1O)=O
|
<CANONICAL>
O=C([O-])CCC(=O)Nc1ccc(NC2CCCCCC2)nc1
<RANDOMIZED>
N(c1ncc(cc1)NC(=O)CCC([O-])=O)C1CCCCCC1
|
<CANONICAL>
Cc1ccc(NC(=O)CC(=O)NCCc2ccc(Cl)cc2)cc1
<RANDOMIZED>
C(C(=O)NCCc1ccc(Cl)cc1)C(=O)Nc1ccc(cc1)C
|
<SMILES>
Cn1cnc(C(O)c2cncc3ccccc23)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cncc2ccccc12 [8*]C([8*])O [14*]c1cn(C)cn1
|
<SMILES>
Cc1cc(C(=O)N(Cc2ccccc2)CC2(C)CCOCC2)n[nH]1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc(C)[nH]n1 [4*]C[8*] [16*]c1ccccc1 [5*]N([5*])[5*] [15*]C1(C)CCOCC1 [1*]C([6*])=O
|
<SMILES>
CNc1nc(C2CCCN2C(C)=O)nc2c1CC[NH+](Cc1ccc(N3CCCC3=O)cc1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCN1c1ccc(C[NH+]2CCc3cnc(C4CCCN4)nc3C2)cc1
|
<SMILES>
CC(NCC[n+]1ccccc1)c1ccc(N=Nc2c(Cl)cc(S(=O)(=O)N(C)C)cc2Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[n+]1ccccc1 [5*]N[5*] [12*]S(=O)(=O)c1cc(Cl)c(N=Nc2ccc([16*])cc2)c(Cl)c1 [4*]C([8*])C [5*]N(C)C
|
<SMILES>
O=C(NCC1CCCC1CCl)c1ccc(O)c(O)c1
<RANDOM_SMILES>
c1c(C(NCC2CCCC2CCl)=O)ccc(O)c1O c1(cc(c(O)cc1)O)C(NCC1C(CCl)CCC1)=O c1(c(ccc(c1)C(NCC1CCCC1CCl)=O)O)O
<SELFIES>
[O][=C][Branch1][N][N][C][C][C][C][C][C][Ring1][Branch1][C][Cl][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
<BRICS>
[15*]C1C... |
<SMILES>
Cc1ccc(NC(=O)C2CCC[NH+](Cc3cccc(Br)c3)C2)cc1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C[8*] [16*]c1cccc(Br)c1 [5*][NH+]1CCCC([15*])C1 [16*]c1ccc(C)cc1 [1*]C([6*])=O
|
<SMILES>
C[NH2+]Cc1sc(N(C)c2ccccc2OC)nc1C(C)C
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc([14*])c([14*])s1 [16*]c1ccccc1[16*] [5*][NH2+]C [8*]C(C)C [4*]C[8*] [5*]N([5*])C [3*]OC
|
<SMILES>
[NH3+]CCNc1ccc(OCc2ccc(C(=O)[O-])o2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCc2ccco2)cc1
|
<SMILES>
CC(=O)C1CC(C(=O)C(C)(C)C)CN1C(C)=O
<BRICS>
[MASK]
<ANSWER>
[6*]C(C)=O [1*]C(C)=O [6*]C(=O)C(C)(C)C [5*]N1CC([15*])CC1[13*]
|
<SMILES>
Cc1ccc(OCCNC(=O)CCCCl)cc1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
CSc1nccc(C(C)=NO)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncnc1
|
<CANONICAL>
[NH3+]C1(C(=O)[O-])CC(CC(=O)Nc2ccccc2)C2C(C(=O)[O-])C21
<RANDOMIZED>
C(=O)(Nc1ccccc1)CC1CC(C(=O)[O-])(C2C(C21)C(=O)[O-])[NH3+]
|
<SMILES>
CCCCOCCN1CC(C)(C2CC2)[NH2+]CC12CCCC2
<RANDOM_SMILES>
C1CC2(C[NH2+]C(C)(CN2CCOCCCC)C2CC2)CC1 C1(C2CC2)(C)CN(C2(C[NH2+]1)CCCC2)CCOCCCC C1C2(N(CC(C)([NH2+]1)C1CC1)CCOCCCC)CCCC2
<SELFIES>
[C][C][C][C][O][C][C][N][C][C][Branch1][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH2+1][C][C][Ring1][#Branch2][C][C][... |
<SMILES>
O=S=Nc1ccc(I)cc1
<RANDOM_SMILES>
S(=Nc1ccc(I)cc1)=O c1(I)ccc(cc1)N=S=O c1cc(N=S=O)ccc1I
<SELFIES>
[O][=S][=N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1]
<BRICS>
O=S=Nc1ccc(I)cc1
<SCAFFOLD>
c1ccccc1
<TAGS>
aromatic ring
|
<CANONICAL>
CC(C(=O)NC1CCc2c(F)cccc21)C1C[NH2+]C1
<RANDOMIZED>
c12c(F)cccc1C(CC2)NC(C(C)C1C[NH2+]C1)=O
|
<SMILES>
COc1cc(S(=O)(=O)CCOS(=O)(=O)[O-])c(C)cc1N=Nc1c(N)cc(C(=O)[O-])c(N=Nc2ccc(SOOCCS(=O)OOO)cc2S(=O)(=O)[O-])c1N
<BRICS>
[MASK]
<ANSWER>
[4*]CCS(=O)OOO [4*]CCS(=O)(=O)c1cc([16*])c(N=Nc2c(N)cc([16*])c(N=Nc3ccc([16*])cc3S(=O)(=O)[O-])c2N)cc1C [3*]OS(=O)(=O)[O-] [3*]OOS[11*] [6*]C(=O)[O-] [3*]OC
|
<SMILES>
CCc1ccc(C([NH3+])c2cc(C)cc(Cl)c2)s1
<RANDOM_SMILES>
c1c(C)cc(Cl)cc1C(c1sc(CC)cc1)[NH3+] c1cc(sc1CC)C([NH3+])c1cc(cc(c1)Cl)C c1c(C([NH3+])c2ccc(s2)CC)cc(Cl)cc1C
<SELFIES>
[C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][NH3+1][C][=C][C][Branch1][C][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][S][R... |
<SMILES>
O=C([O-])OCc1ccc(C2CCCCC2)cc1
<RANDOM_SMILES>
[O-]C(OCc1ccc(C2CCCCC2)cc1)=O C1CC(CCC1)c1ccc(COC([O-])=O)cc1 C1CCCC(c2ccc(cc2)COC(=O)[O-])C1
<SELFIES>
[O][=C][Branch1][C][O-1][O][C][C][=C][C][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N]
<BRICS>
[1*]C(=O)[O-] [16*]c1ccc([16*])cc... |
<SMILES>
COc1ccc(NCCC2CC[NH2+]CC2)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [16*]c1ccc([16*])cc1 [15*]C1CC[NH2+]CC1 [5*]N[5*] [3*]OC
|
<SMILES>
COc1cc2nccc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CC(C)[NH+]1CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=CC[NH+]1CCOCC1)Nc1ccc2nccc(Nc3ccccc3)c2c1
|
<SMILES>
COc1ccc(Br)c(-c2cc(C(=O)[O-])on2)c1OCC1CC1
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [3*]O[3*] [16*]c1ccc(Br)c([16*])c1[16*] [4*]C[8*] [14*]c1cc([14*])on1 [6*]C(=O)[O-] [3*]OC
|
<SMILES>
COc1ccc(NC(=O)C(C#N)=Cc2cccc(C#N)c2)cc1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C([7*])C#N [16*]c1ccc([16*])cc1 [16*]c1cccc(C#N)c1 [5*]N[5*] [7*]C[8*] [3*]OC
|
<SMILES>
Cc1cc(Br)c(NCc2cc(Cl)ccc2O)c(Br)c1
<RANDOM_SMILES>
c1(c(NCc2cc(Cl)ccc2O)c(Br)cc(c1)C)Br Oc1ccc(Cl)cc1CNc1c(cc(C)cc1Br)Br c1(cc(Br)c(NCc2cc(ccc2O)Cl)c(c1)Br)C
<SELFIES>
[C][C][=C][C][Branch1][C][Br][=C][Branch1][#C][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][Br][=C][Ring2][... |
<CANONICAL>
Cc1ccc(NC(=O)CCCNC(=O)OC(C)(C)C)c(O)c1
<RANDOMIZED>
CC(C)(C)OC(NCCCC(=O)Nc1c(cc(C)cc1)O)=O
|
<CANONICAL>
COCCCn1c(=C(C#N)C#N)sc(=Cc2ccc(SC)cc2)c1=O
<RANDOMIZED>
c1(SC)ccc(C=c2sc(n(c2=O)CCCOC)=C(C#N)C#N)cc1
|
<SMILES>
O=C([O-])CCCCCN1C(=O)Cc2cc(I)ccc21
<BRICS>
[MASK]
<ANSWER>
O=C([O-])CCCCCN1C(=O)Cc2cc(I)ccc21
|
<SMILES>
Cc1cccc2c1C1C(CCl)CN(C(=O)c3cc4cc(OCC[NH+](C)C)ccc4[nH]3)C1CC2O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1cc2ccccc2[nH]1)N1CCC2c3ccccc3CCC21
|
<SMILES>
N#Cc1c(-c2ccccc2)csc1OCCCOc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(OCCCOc2cc(-c3ccccc3)cs2)cc1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.