text stringlengths 37 3.91k |
|---|
<SMILES>
CCCOc1ccc(C(O)COC2CCCCC2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [4*]CC([8*])O [3*]O[3*] [15*]C1CCCCC1 [4*]CCC
|
<SMILES>
CCC(=O)Nc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1
<RANDOM_SMILES>
C1(C)CN(S(=O)(c2ccc(cc2)NC(=O)CC)=O)CC(C1)C c1(NC(=O)CC)ccc(S(N2CC(C)CC(C2)C)(=O)=O)cc1 O=S(N1CC(C)CC(C1)C)(=O)c1ccc(NC(CC)=O)cc1
<SELFIES>
[C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][... |
<SMILES>
C=CCNC(=O)C1CCC(C(=O)Nc2cccc(C(=O)OC)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc([16*])c1 [5*]N[5*] [15*]C1CCC([15*])CC1 [4*]CC=C [1*]C([6*])=O [3*]OC
|
<SMILES>
CCc1ccc([NH+]=C2SCC(CC)(CC)CN2C(=S)SCC(=O)OC(C)(C)C)cc1
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [11*]SC(=S)N1CC([15*])([15*])CSC1=[NH+]c1ccc([16*])cc1 [8*]CC [4*]C(C)(C)C [1*]C(=O)C[4*]
|
<SMILES>
CC(c1ccco1)n1c(CCCl)nc2cc(F)c(Br)cc21
<BRICS>
[MASK]
<ANSWER>
[8*]CCCl [9*]n1c([14*])nc2cc(F)c(Br)cc21 [14*]c1ccco1 [8*]C([8*])C
|
<SMILES>
O=c1[nH]n(-c2ccccc2)cc1Sc1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [16*]c1ccccc1 [9*]n1cc([16*])c(=O)[nH]1 [16*]c1ccc(Cl)cc1
|
<SMILES>
Cc1cc(C(=O)Nc2ccc3c(S(=O)(=O)[O-])cccc3c2O)ccc1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [16*]c1ccc2c(S(=O)(=O)[O-])cccc2c1O [16*]c1ccc([N+](=O)[O-])c(C)c1
|
<SMILES>
CC(=O)OC1C(OC2OC(COCc3ccccc3)C(OCc3ccccc3)C(OC(C)=O)C2O)OC(COCc2ccccc2)C(OCc2ccccc2)C1O
<BRICS>
[MASK]
<ANSWER>
[1*]C(C)=O [3*]O[3*] [13*]C1OC([13*])C(O)C([15*])C1[15*] [4*]C[8*] [16*]c1ccccc1 [13*]C1OC([13*])C([15*])C(O)C1[15*]
|
<SMILES>
c1ccc(-c2ccc(N(c3ccc(-c4ccncc4)cc3)c3ccc4c(c3)N(c3ccccc3)c3ccccc3C4(c3ccccc3)c3ccccc3)cc2)cc1
<RANDOM_SMILES>
c1cc2c(cc1N(c1ccc(-c3ccccc3)cc1)c1ccc(-c3ccncc3)cc1)N(c1ccccc1)c1ccccc1C2(c1ccccc1)c1ccccc1 C1(c2ccccc2)(c2ccccc2)c2c(N(c3ccccc3)c3ccccc31)cc(N(c1ccc(-c3ccncc3)cc1)c1ccc(-c3ccccc3)cc1)cc2 N(c1ccc(-c2... |
<SMILES>
CCc1cc(C([NH2+]C)c2ccc(OC)cc2C)n(C)n1
<BRICS>
[MASK]
<ANSWER>
[5*][NH2+]C [16*]c1ccc([16*])c(C)c1 [14*]c1cc([14*])n(C)n1 [4*]C([8*])[8*] [8*]CC [3*]OC
|
<CANONICAL>
CC(C)(Cc1nc2cc(OCc3ccc4ccccc4n3)ccc2n1Cc1ccc2ccccc2c1)C(=O)[O-]
<RANDOMIZED>
C(c1nc2ccccc2cc1)Oc1ccc2c(nc(CC(C([O-])=O)(C)C)n2Cc2ccc3c(c2)cccc3)c1
|
<CANONICAL>
CCCC(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)[O-]
<RANDOMIZED>
C(NS(=O)(=O)c1ccc([N+]([O-])=O)cc1)C(C([O-])=O)CCC
|
<SMILES>
O=C1CC(C(=O)[O-])(c2ccccn2)C1
<RANDOM_SMILES>
c1c(nccc1)C1(CC(C1)=O)C(=O)[O-] [O-]C(C1(c2ccccn2)CC(C1)=O)=O C1C(=O)CC1(C([O-])=O)c1ncccc1
<SELFIES>
[O][=C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N]
<BRICS>
[6*]C(=O)[O-] [14*]c1c... |
<SMILES>
CCCCC1=[NH+]C(C)(C2CCCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)[O-])cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [16*]c1ccc([16*])cc1 [8*]C[8*] [15*]C1CCCCC1 [10*]N1C(=O)C([13*])(C)[NH+]=C1CCCC [6*]C(=O)[O-]
|
<CANONICAL>
CCCCC1(OC)CCC(=O)C=C1OC
<RANDOMIZED>
C(CCC)C1(C(OC)=CC(CC1)=O)OC
|
<CANONICAL>
CC(C)CC(C(C)(O)C([NH3+])OC(C)(C)C)S(=O)(=O)Cc1ccccc1
<RANDOMIZED>
C(OC(C)(C)C)(C(O)(C)C(S(=O)(Cc1ccccc1)=O)CC(C)C)[NH3+]
|
<SMILES>
CCCC1CCN(CC([NH3+])c2ccc(F)cc2F)C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCN2CCCC2)cc1
|
<CANONICAL>
COCCN(CC(C)C)CC1([NH3+])CCC1
<RANDOMIZED>
O(CCN(CC1(CCC1)[NH3+])CC(C)C)C
|
<CANONICAL>
CC(c1cc(Br)ccc1O)[NH+]1CCCC2CCCC21
<RANDOMIZED>
CC(c1c(ccc(Br)c1)O)[NH+]1C2C(CCC2)CCC1
|
<SMILES>
CC(C)(C)c1ccc(NC(=O)COC(=O)c2ccccc2OCC(=O)Nc2ccc(Br)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COC(=O)c1ccccc1OCC(=O)Nc1ccccc1)Nc1ccccc1
|
<SMILES>
Fc1ccc(F)c(C(Cl)c2ccc3c(c2)CCC3)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2ccc3c(c2)CCC3)cc1
|
<SMILES>
O=C([O-])c1cccc(C[NH2+]Cc2ccc3c(n2)CCCC3)c1
<RANDOM_SMILES>
C1CCCc2nc(C[NH2+]Cc3cc(ccc3)C(=O)[O-])ccc12 C(=O)([O-])c1cc(C[NH2+]Cc2nc3c(CCCC3)cc2)ccc1 c12ccc(nc2CCCC1)C[NH2+]Cc1cc(ccc1)C(=O)[O-]
<SELFIES>
[O][=C][Branch1][C][O-1][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][NH2+1][C][C][=C][C][=C][C][=Branch1]... |
<SMILES>
O=C(NNc1ccccc1[N+](=O)[O-])c1cc2ccccc2oc1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NNc1ccccc1)c1cc2ccccc2oc1=O
|
<SMILES>
CC(C)c1nc(CNc2ccccc2N2CCCCC2)no1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*]N[5*] [8*]C(C)C [4*]C[8*] [14*]c1noc([14*])n1 [5*]N1CCCCC1
|
<SMILES>
COC(C)CCOC1CC2CCC1C2
<SCAFFOLD>
[MASK]
<ANSWER>
C1CC2CCC1C2
|
<SMILES>
COc1cc(C=C2C(=O)NN(c3ccc(C)c(C)c3)C2=O)cc(Br)c1OCC(=O)N1CCOCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1NN(c2ccccc2)C(=O)C1=Cc1ccc(OCC(=O)N2CCOCC2)cc1
|
<SMILES>
COc1ccc(C(=O)N(CC[NH+]2CCOCC2)CC(=O)N(Cc2ccccc2)Cc2ccco2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccco1 [16*]c1ccc([16*])cc1 [4*]CC[4*] [4*]C[8*] [16*]c1ccccc1 [5*][NH+]1CCOCC1 [5*]N([5*])[5*] [1*]C([6*])=O [3*]OC [1*]C(=O)C[4*]
|
<CANONICAL>
N#Cc1ccc(Nc2cnn(CCO)c2)nc1
<RANDOMIZED>
n1(CCO)cc(Nc2ccc(C#N)cn2)cn1
|
<CANONICAL>
O=C1CSC(c2ccc(Cl)c(Cl)c2)N1c1ccc2ccccc2c1
<RANDOMIZED>
c1cc2ccccc2cc1N1C(=O)CSC1c1cc(Cl)c(cc1)Cl
|
<SMILES>
C[NH+]=C(NCc1cccc(NC(=O)C2CCC2)c1)NCC1CCCO1
<BRICS>
[MASK]
<ANSWER>
[5*]NC(N[5*])=[NH+]C [13*]C1CCCO1 [16*]c1cccc([16*])c1 [5*]N[5*] [4*]C[8*] [15*]C1CCC1 [1*]C([6*])=O
|
<SMILES>
Cc1ccc(C(=O)C=Cc2cc(C)c(OCc3ccccn3)c(C)c2)o1
<RANDOM_SMILES>
c1c(C=CC(c2ccc(C)o2)=O)cc(c(OCc2ncccc2)c1C)C c1c(C)oc(c1)C(C=Cc1cc(C)c(OCc2ccccn2)c(C)c1)=O c1c(C)c(c(cc1C=CC(c1ccc(C)o1)=O)C)OCc1ccccn1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1... |
<SMILES>
O=S(=O)(c1ccccc1)N(CCCCc1ccccc1)c1ccc2nc(C3CCCN3S(=O)(=O)c3ccc(Cl)cc3)[nH]c2c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(c1ccccc1)N(CCCCc1ccccc1)c1ccc2nc(C3CCCN3S(=O)(=O)c3ccccc3)[nH]c2c1
|
<SMILES>
CCCc1ccc(C([NH3+])CSc2nnc(N(C)C)s2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCSc2nncs2)cc1
|
<SMILES>
Cc1ccc(CNN2CC[NH+](C)CC2)cc1Br
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)c(Br)c1 [8*]CNN1CC[NH+](C)CC1
|
<SMILES>
COc1ccc(CC(O)(CI)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [4*]CC(O)(C[8*])CI [3*]OC [3*]O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
|
<SMILES>
CN(C(=O)c1ccccc1)C1CC2CCC(C1)[NH+]2Cc1nnnn1C(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC2CCC(C1)[NH+]2Cc1nnn[nH]1)c1ccccc1
|
<CANONICAL>
COC(=O)C([NH2+]Cc1cnc2c(c1)c(C)nn2C)c1ccccc1
<RANDOMIZED>
c1ccc(cc1)C(C(OC)=O)[NH2+]Cc1cnc2n(nc(C)c2c1)C
|
<SMILES>
CCC(=O)N1CCN(C(=O)NC2CC(c3ccc(Cl)cc3)C2)C1
<RANDOM_SMILES>
c1(ccc(C2CC(C2)NC(=O)N2CCN(C2)C(CC)=O)cc1)Cl O=C(N1CN(CC1)C(CC)=O)NC1CC(c2ccc(cc2)Cl)C1 Clc1ccc(C2CC(NC(N3CN(C(=O)CC)CC3)=O)C2)cc1
<SELFIES>
[C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][N]... |
<CANONICAL>
OCc1ccc(OCCCOCC(F)(F)F)c(Br)c1
<RANDOMIZED>
c1c(c(cc(CO)c1)Br)OCCCOCC(F)(F)F
|
<CANONICAL>
[NH3+]CC(CC(=O)[O-])c1cccc2[nH]c(=O)[nH]c12
<RANDOMIZED>
O=c1[nH]c2c(C(CC([O-])=O)C[NH3+])cccc2[nH]1
|
<SMILES>
CC([NH3+])Cc1[nH]c2ccc(C(F)(F)F)cc2c1-c1ccc([N+](=O)[O-])cc1F
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2c[nH]c3ccccc23)cc1
|
<SMILES>
CC(c1ccc(F)cc1)N(C)C(=O)Cc1ccccc1Cl
<RANDOM_SMILES>
c1cc(ccc1F)C(C)N(C)C(Cc1c(cccc1)Cl)=O c1cc(c(Cl)cc1)CC(=O)N(C)C(c1ccc(cc1)F)C C(C)(c1ccc(F)cc1)N(C)C(=O)Cc1ccccc1Cl
<SELFIES>
[C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][... |
<SMILES>
CC(C)CC(C)(C)C1=CCC=C1
<BRICS>
[MASK]
<ANSWER>
CC(C)CC(C)(C)C1=CCC=C1
|
<SMILES>
NC(=O)NC(O)(O)C(CO)CO
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C(O)(O)C(CO)CO [1*]C(N)=O
|
<CANONICAL>
Cc1ccc(-c2nc(CSc3nnc4n(-c5ccc(C)cc5)c(=O)c5ccccc5n34)co2)cc1
<RANDOMIZED>
c1ccc2n3c(nnc3SCc3nc(-c4ccc(C)cc4)oc3)n(-c3ccc(C)cc3)c(=O)c2c1
|
<SMILES>
CC(C)C(NC(=O)C(CC(=O)[O-])NC(=O)CNC(=O)C([NH3+])Cc1c[nH]c2ccccc12)C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]C(C(=O)[O-])C(C)C [16*]c1c[nH]c2ccccc12 [1*]C(=O)C([4*])CC(=O)[O-] [5*]N[5*] [1*]C(=O)C([NH3+])C[8*] [1*]C(=O)C[4*]
|
<SMILES>
Cc1cc(C(=O)NCCC[N+](C)(CCCNC(=O)CCCC(=O)O)CCCS(=O)(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCSCO)c2ccccc12
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[4*] [3*]O[3*] [4*]CCCS(=O)(=O)O [11*]SCO [5*]N[5*] [1*]C(=O)CCCC(=O)O [4*]CCC[n+]1c2ccccc2c([16*])c2ccccc21 [16*]c1cc(C)c([16*])c(C)c1 [5*][N+]([5*])([5*])C [1*]C([6*])=O
|
<SMILES>
Cc1ccc(S(=O)(=O)NCCNC(=O)CCN2C(=O)CCC2=O)cc1
<RANDOM_SMILES>
O=S(c1ccc(C)cc1)(NCCNC(=O)CCN1C(CCC1=O)=O)=O C(CN1C(=O)CCC1=O)C(=O)NCCNS(=O)(c1ccc(cc1)C)=O C(N1C(=O)CCC1=O)CC(NCCNS(=O)(=O)c1ccc(C)cc1)=O
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1... |
<CANONICAL>
CCOC(=O)C1(C(=O)OCC)CC2CC(CI)CCC2CN1C(C)=O
<RANDOMIZED>
C(N1CC2C(CC(CI)CC2)CC1(C(=O)OCC)C(OCC)=O)(C)=O
|
<SMILES>
Cn1cc(-c2cncc(-c3nc4[nH]cc(Cc5ccccc5)c4s3)c2)cn1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cncc([16*])c1 [14*]c1nc2[nH]cc([16*])c2s1 [8*]C[8*] [16*]c1cnn(C)c1 [16*]c1ccccc1
|
<SMILES>
Cc1nn(C)c2c1NC(=O)C1CCCCCN21
<RANDOM_SMILES>
O=C1Nc2c(n(C)nc2C)N2C1CCCCC2 C1N2C(CCCC1)C(Nc1c2n(C)nc1C)=O C12C(Nc3c(C)nn(C)c3N1CCCCC2)=O
<SELFIES>
[C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][C][N][Ring1][N][Ring1][#Branch1]
<BRICS>
Cc1nn(C)c2c1NC(=O)C1CCCCCN21
... |
<SMILES>
CS(C)(C)c1nc2ccccc2[nH]1
<RANDOM_SMILES>
CS(c1[nH]c2c(cccc2)n1)(C)C c1c2nc(S(C)(C)C)[nH]c2ccc1 c1ccc2c(c1)nc([nH]2)S(C)(C)C
<SELFIES>
[C][S][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2]
<BRICS>
CS(C)(C)c1nc2ccccc2[nH]1
<SCAFFOLD>
c1ccc2[nH]cnc2c1
<TAGS>... |
<SMILES>
CCc1ccc2[nH]c3ccc(C)cc3c2c1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccc2[nH]c3ccc(C)cc3c2c1
|
<SMILES>
CN1C(=C(C#N)C(=O)CCC(=O)Nc2cccc(CN3CCCC3=O)c2)N(C)c2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C=C1Nc2ccccc2N1)CCC(=O)Nc1cccc(CN2CCCC2=O)c1
|
<SMILES>
CCCC(C)(C[NH2+]C)C1CC1c1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CC2)cc1
|
<CANONICAL>
Cc1c(C=NNCc2c(Cl)cccc2Cl)c2ccccc2n1Cc1ccc([N+](=O)[O-])cc1
<RANDOMIZED>
[N+](=O)([O-])c1ccc(Cn2c(c(C=NNCc3c(Cl)cccc3Cl)c3ccccc32)C)cc1
|
<SMILES>
CCC(C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)Cc1ccc(F)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CN(Cc1ccccc1)C(=O)Cc1ccccc1)NC1CCCC1
|
<CANONICAL>
Cc1ccc(Cn2ccc(C)cc2=O)cc1
<RANDOMIZED>
c1(C)ccc(Cn2c(cc(C)cc2)=O)cc1
|
<CANONICAL>
O=C(c1ccccc1)C1(Cl)C(c2ccc(Cl)cc2)N1S(=O)(=O)c1ccccc1
<RANDOMIZED>
c1c(S(=O)(=O)N2C(c3ccc(cc3)Cl)C2(Cl)C(c2ccccc2)=O)cccc1
|
<CANONICAL>
C=CC(=CC=C(C)F)CC(C#N)(CC)CCN(C)C(=O)C1CN(C(=O)OC(C)(C)C)c2cc(Cl)c(NC3N=NN=N3)cc2O1
<RANDOMIZED>
C(CC(=CC=C(F)C)C=C)(CCN(C)C(=O)C1CN(c2c(O1)cc(NC1N=NN=N1)c(c2)Cl)C(OC(C)(C)C)=O)(CC)C#N
|
<SMILES>
CC1(C)C(O)CC1NC(=O)C1COCC[NH+]1C1CCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCC1)C1COCC[NH+]1C1CCCC1
|
<SMILES>
CCN(Cc1cccs1)C(=O)c1ccc(C)c(Br)c1
<RANDOM_SMILES>
c1c(c(Br)cc(C(=O)N(Cc2sccc2)CC)c1)C c1(C(N(Cc2sccc2)CC)=O)cc(c(C)cc1)Br c1ccc(s1)CN(C(=O)c1ccc(C)c(c1)Br)CC
<SELFIES>
[C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Br][=C][Rin... |
<SMILES>
Cc1cccc2c1N(C)c1nnc(N3CCN(C(=O)c4ccccc4C(F)(F)F)CC3)cc1C(=O)N2
<RANDOM_SMILES>
n1nc(cc2C(Nc3cccc(C)c3N(C)c12)=O)N1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 FC(c1ccccc1C(N1CCN(c2nnc3N(C)c4c(NC(c3c2)=O)cccc4C)CC1)=O)(F)F O=C(c1ccccc1C(F)(F)F)N1CCN(CC1)c1nnc2c(c1)C(=O)Nc1c(c(C)ccc1)N2C
<SELFIES>
[C][C][=C][C][=C][C][=C][R... |
<SMILES>
CCOC(CNC(=O)C[NH2+]C(C)(C)C)OCC
<RANDOM_SMILES>
C(OC(OCC)CNC(C[NH2+]C(C)(C)C)=O)C N(CC(OCC)OCC)C(C[NH2+]C(C)(C)C)=O C(C[NH2+]C(C)(C)C)(NCC(OCC)OCC)=O
<SELFIES>
[C][C][O][C][Branch1][P][C][N][C][=Branch1][C][=O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][O][C][C]
<BRICS>
[4*]CC [3*]O[3*] [5*]N[5*] [4*]CC... |
<CANONICAL>
Cc1nc2ccc(C(=O)N3CCC(NC(=O)c4ccccc4[S-])CC3)cc2nc1C
<RANDOMIZED>
C1C(NC(c2c(cccc2)[S-])=O)CCN(C(=O)c2cc3nc(c(C)nc3cc2)C)C1
|
<SMILES>
CN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)NCC2CCC[NH2+]2)cc1
<RANDOM_SMILES>
C1CC[NH2+]C1CNC(c1ccc(cc1)S(=O)(N(C1CCCCC1)C)=O)=O C(c1ccc(S(=O)(N(C)C2CCCCC2)=O)cc1)(NCC1[NH2+]CCC1)=O C(NC(c1ccc(cc1)S(=O)(=O)N(C)C1CCCCC1)=O)C1[NH2+]CCC1
<SELFIES>
[C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][... |
<CANONICAL>
Fc1cccc(F)c1C[NH+]1CCCCC1CCBr
<RANDOMIZED>
c1ccc(c(c1F)C[NH+]1C(CCBr)CCCC1)F
|
<SMILES>
CN1CCC[NH+](CC(O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCCN(C)CC1 [15*]C12CC3CC(CC(C3)C1)C2 [16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CC(O)C[4*]
|
<SMILES>
CCC1=C(C)C2=NC1=CC1=C(C)C3=C(O)CC(=C4NC(=CC5=NC(=C2)C(C(C)OCCOCCOCCOC)=C5C)C(C)C4CCC(=O)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C3=N1
<RANDOM_SMILES>
O(CCOC(C)C1C2=CC3=NC(C(=C3C)CC)=CC3N=C4C(=C5C(C(C)C(N5)=CC(=N2)C=1C)CCC(N(CC(=O)OC(C)(C)C)CC(OC(C)(C)C)=O)=O)CC(O)=C4C=3C)CCOCCOC C12N=C3C(C=2C)=C(CC3=C2C(CCC(=O)N(C... |
<SMILES>
C=C(C)C[NH+]1CCC(NC(NCC)=[NH+]CC(O)C[NH+]2CCc3ccccc3C2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]1CCc2ccccc2C1 [4*]CC [5*][NH+]1CCC([15*])CC1 [4*]CC(=C)C [4*]CC(O)C[NH+]=C(N[5*])N[5*]
|
<CANONICAL>
Cc1cccc(NC(=S)NNc2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1C
<RANDOMIZED>
S=C(Nc1c(C)c(C)ccc1)NNc1nc(nc(N2CCOCC2)n1)N1CCOCC1
|
<SMILES>
CC(C)(C)c1nnc(NC(=O)CC2CCOC2)s1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [8*]C(C)(C)C [5*]N[5*] [14*]c1nnc([14*])s1 [15*]C1CCOC1
|
<CANONICAL>
Cc1cc(NC(=O)N2CCCC(C3CC3)C2)ccc1Oc1cccnc1
<RANDOMIZED>
O=C(Nc1cc(C)c(Oc2cnccc2)cc1)N1CCCC(C1)C1CC1
|
<SMILES>
Cc1nc(N)nc(N2CC[NH+](C(C)(C)C)CC2)c1[N+](=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)(C)C [5*]N1CC[NH+]([5*])CC1 [14*]c1nc(N)nc(C)c1[N+](=O)[O-]
|
<SMILES>
Cc1c(C(=O)Nc2ccc(OC3CCCC3)cc2)cnn1C(C)(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccc(OC2CCCC2)cc1)c1cn[nH]c1
|
<CANONICAL>
CC[NH2+]C(C)C1CC[NH+](C2CC(C)(C)OC2(C)C)CC1
<RANDOMIZED>
CC1(OC(C)(C)CC1[NH+]1CCC(CC1)C(C)[NH2+]CC)C
|
<CANONICAL>
CCc1ccc(F)c(Oc2ccccc2Oc2ccccc2Oc2cc(CC)ccc2F)c1
<RANDOMIZED>
c1(F)c(Oc2c(cccc2)Oc2c(cccc2)Oc2c(ccc(c2)CC)F)cc(cc1)CC
|
<SMILES>
CNc1ncnc(Nc2ccc(C)c(Br)c2)c1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Nc2ccncn2)cc1
|
<CANONICAL>
CC(C)([NH3+])c1cccc2c3c([nH]c12)N1CCC3CC1
<RANDOMIZED>
C(c1cccc2c1[nH]c1c2C2CCN1CC2)([NH3+])(C)C
|
<SMILES>
CC(C)CS(=O)(=O)Cc1occc1C(=O)[O-]
<RANDOM_SMILES>
[O-]C(c1c(CS(CC(C)C)(=O)=O)occ1)=O C(S(=O)(=O)Cc1c(cco1)C([O-])=O)C(C)C c1(c(C([O-])=O)cco1)CS(=O)(=O)CC(C)C
<SELFIES>
[C][C][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1]
<BRICS>
[6*]C(=O... |
<SMILES>
O=C(NCc1ccccc1Cl)C1CCn2cncc2C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1)C1CCn2cncc2C1
|
<CANONICAL>
O=CCCC(=O)Sc1nc2ccccc2o1
<RANDOMIZED>
C(CC=O)C(=O)Sc1nc2c(o1)cccc2
|
<SMILES>
Cc1cc(=O)nc(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)[nH]1
<RANDOM_SMILES>
C(N(C)C)(=O)c1c(nc(NC(=O)CSc2nc(=O)cc([nH]2)C)s1)C c1(NC(CSc2nc(=O)cc(C)[nH]2)=O)nc(c(C(=O)N(C)C)s1)C CN(C(c1c(nc(s1)NC(CSc1[nH]c(cc(n1)=O)C)=O)C)=O)C
<SELFIES>
[C][C][=C][C][=Branch1][C][=O][N][=C][Branch2][Ring1][=N][S][C][C][=Branch1][C][=O... |
<SMILES>
COC(C)(C)C(O)Cc1ccnc(N)c1
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)(C)C(O)C[8*] [16*]c1ccnc(N)c1 [3*]OC
|
<SMILES>
CC1(C)CC(=C2CCCC2)C1=O
<RANDOM_SMILES>
C1(=C2CC(C)(C)C2=O)CCCC1 C1(=O)C(=C2CCCC2)CC1(C)C C1(=O)C(CC1(C)C)=C1CCCC1
<SELFIES>
[C][C][Branch1][C][C][C][C][=Branch1][Branch2][=C][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=O]
<BRICS>
[7*]C1CC(C)(C)C1=O [7*]C1CCCC1
<SCAFFOLD>
O=C1CCC1=C1CCCC1
<TAGS>
ring... |
<SMILES>
O=C(NCCc1csc(-c2cccs2)n1)C1CSCN1S(=O)(=O)c1ccc(F)cc1
<RANDOM_SMILES>
c1(sccc1)-c1scc(n1)CCNC(C1CSCN1S(c1ccc(F)cc1)(=O)=O)=O O=S(c1ccc(F)cc1)(N1C(CSC1)C(=O)NCCc1nc(sc1)-c1sccc1)=O N1(S(=O)(=O)c2ccc(cc2)F)CSCC1C(=O)NCCc1nc(sc1)-c1sccc1
<SELFIES>
[O][=C][Branch2][Ring1][Ring2][N][C][C][C][=C][S][C][Branch1][Br... |
<SMILES>
CCC1(c2cc(F)c(OC)c(F)c2)COCC[NH2+]1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [13*]C1([13*])COCC[NH2+]1 [16*]c1cc(F)c([16*])c(F)c1 [3*]OC
|
<CANONICAL>
COc1cccc(-c2n[nH]c3c2CN(C(=O)c2ncoc2C)CC3)c1
<RANDOMIZED>
n1[nH]c2c(CN(C(=O)c3ncoc3C)CC2)c1-c1cccc(c1)OC
|
<SMILES>
CCOc1c2c(nc3ccccc13)C1=CC3C(C(=O)OC)=COC(C)C3CN1C2=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1c2cc3ccccc3nc2C2=CC3C=COCC3CN12
|
<SMILES>
Cc1ccc(F)cc1NC(=O)c1ccccc1NC(=O)C1CCCN1C(=O)C1CC[NH+](CC(=O)Nc2cccc(C(=O)Nc3c(F)cccc3F)c2C)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1c(F)cccc1F [16*]c1ccccc1[16*] [5*][NH+]1CCC([15*])CC1 [16*]c1cccc([16*])c1C [5*]N1CCCC1[13*] [5*]N[5*] [16*]c1cc(F)ccc1C [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
Nc1nc(Cc2nc(-c3cccs3)n[nH]2)cs1
<SCAFFOLD>
[MASK]
<ANSWER>
c1csc(-c2n[nH]c(Cc3cscn3)n2)c1
|
<SMILES>
COc1cccc(OC)c1C(=O)NCc1cccc(NC(=O)c2cccc(OC(C)=O)c2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1cccc(NC(=O)c2ccccc2)c1)c1ccccc1
|
<SMILES>
CCC(=O)c1ccc(OCC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(COc1ccccc1)Oc1ccccc1
|
<SMILES>
O=C([O-])C(Cl)(Cl)C12CC=C3C(CC3(O)C1)C2
<SCAFFOLD>
[MASK]
<ANSWER>
C1=C2C3CC(C1)CC2C3
|
<CANONICAL>
COc1ccc(S(=O)(=O)c2c[nH+]c3cc(OC)c(OC)cc3c2N2CCCC2)cc1
<RANDOMIZED>
S(=O)(=O)(c1c[nH+]c2cc(OC)c(OC)cc2c1N1CCCC1)c1ccc(cc1)OC
|
<SMILES>
CC(O)CN(C(=O)Nc1ccc(Cl)cc1F)C(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)C [5*]N[5*] [16*]c1ccc(Cl)cc1F [5*]N([5*])[5*] [4*]CC(C)O [1*]C([1*])=O
|
<SMILES>
CCOC(=O)C(CNC(=O)C(c1ccccc1)n1cccn1)Cc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCCCc1ccccc1)C(c1ccccc1)n1cccn1
|
<SMILES>
COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)CCC1CCCO1
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCCO1 [5*]N[5*] [1*]C(=O)CC[8*] [12*]S(=O)(=O)c1ccc([16*])c([16*])c1 [5*]N(C)C [3*]OC
|
<SMILES>
Cc1ccc(-n2nc(C)c3c(C)cc(=O)n(CC(=O)N4CCOCC4)c32)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cn1c(=O)ccc2cnn(-c3ccccc3)c21)N1CCOCC1
|
<CANONICAL>
Cc1nc(C(=O)N(C)C)ccc1C(=O)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
<RANDOMIZED>
C1N(C(=O)c2c(Cl)c(Cl)ccc2)CCN(C(c2ccc(C(=O)N(C)C)nc2C)=O)C1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.