text stringlengths 37 3.91k |
|---|
<SMILES>
CC(C)CNC(=O)C1CCC[NH+](Cc2cc(=O)n3c(-c4ccccc4)csc3n2)C1
<RANDOM_SMILES>
c1c(-c2ccccc2)n2c(cc(C[NH+]3CC(CCC3)C(NCC(C)C)=O)nc2s1)=O c1(C[NH+]2CCCC(C(NCC(C)C)=O)C2)cc(n2c(csc2n1)-c1ccccc1)=O c1(-c2n3c(cc(nc3sc2)C[NH+]2CCCC(C2)C(=O)NCC(C)C)=O)ccccc1
<SELFIES>
[C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C... |
<SMILES>
CC(C)(C)OC(=O)NC(c1ccccc1)C(C)(C)C(=O)[O-]
<RANDOM_SMILES>
C(C)(C(=O)[O-])(C)C(NC(=O)OC(C)(C)C)c1ccccc1 c1ccc(C(NC(=O)OC(C)(C)C)C(C)(C)C(=O)[O-])cc1 c1c(C(C(C)(C(=O)[O-])C)NC(=O)OC(C)(C)C)cccc1
<SELFIES>
[C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C... |
<SMILES>
Cc1nc2c(cnn2C2CC2)cc1O
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [9*]n1ncc2cc(O)c(C)nc21
|
<SMILES>
CC(C)c1nc(-c2cccc(C(=O)NCCCc3ccccn3)c2)n[nH]1
<BRICS>
[MASK]
<ANSWER>
[4*]CCC[8*] [14*]c1ccccn1 [16*]c1cccc([16*])c1 [14*]c1n[nH]c([14*])n1 [5*]N[5*] [8*]C(C)C [1*]C([6*])=O
|
<SMILES>
O=C(NC1CC[NH+]2CCCCC12)c1ccnc(Cl)c1
<RANDOM_SMILES>
N(C1C2[NH+](CC1)CCCC2)C(c1ccnc(Cl)c1)=O C1C[NH+]2C(CCCC2)C1NC(c1cc(ncc1)Cl)=O C1C[NH+]2CCCCC2C1NC(=O)c1cc(Cl)ncc1
<SELFIES>
[O][=C][Branch1][#C][N][C][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=N][C][Branch1][C][Cl][=C][Ring1]... |
<SMILES>
OCCc1ccc(NCc2csc3ccccc23)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(NCc2csc3ccccc23)cc1
|
<CANONICAL>
CCC(CC)(CNC(=O)NC1CCCNC1=O)C(=O)[O-]
<RANDOMIZED>
C1(NCCCC1NC(NCC(C(=O)[O-])(CC)CC)=O)=O
|
<SMILES>
Cc1oc2nc[nH]c(=O)c2c1C(=O)NCCC(C)C
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [4*]CCC(C)C [16*]c1c(C)oc2nc[nH]c(=O)c12
|
<SMILES>
CCC(N=C(NC#N)SC)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
Cc1ccc(C(C=CC(=C2SC(C=O)=C(C=O)S2)c2ccc(C)cc2)=C2SC(C=O)=C(C=O)S2)cc1
<RANDOM_SMILES>
C(C(=C1SC(=C(S1)C=O)C=O)c1ccc(C)cc1)=CC(=C1SC(=C(S1)C=O)C=O)c1ccc(C)cc1 O=CC1SC(=C(C=CC(=C2SC(C=O)=C(C=O)S2)c2ccc(cc2)C)c2ccc(C)cc2)SC=1C=O O=CC1=C(C=O)SC(=C(C=CC(=C2SC(C=O)=C(C=O)S2)c2ccc(C)cc2)c2ccc(C)cc2)S1
<SELFIES>
[C... |
<SMILES>
CC(C)CN(C)c1cc(N2CC[NH2+]C(C)C2)ncn1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc([14*])ncn1 [5*]N1CC[NH2+]C(C)C1 [5*]N([5*])C [4*]CC(C)C
|
<SMILES>
COc1cccc(CNC(=O)C[NH+](C)CC2CC(O)C2)c1
<BRICS>
[MASK]
<ANSWER>
[5*][NH+]([5*])C [16*]c1cccc([16*])c1 [5*]N[5*] [4*]C[8*] [15*]C1CC(O)C1 [3*]OC [1*]C(=O)C[4*]
|
<SMILES>
Cc1cccc(OCCCC(=O)NNC(=O)C(C)Oc2ccccc2F)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(C)c1 [4*]CCCC(=O)NNC(=O)C([4*])C [16*]c1ccccc1F [3*]O[3*]
|
<SMILES>
CCC=CCC=CCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)CCCCCCCC[7*] [3*]O[3*] [7*]CCC [7*]CCCCC [4*]CC([4*])C[4*] [1*]C(=O)CCCCCCCCCCCCCC [7*]CCC[7*]
|
<CANONICAL>
Cc1cc(C(=O)COC(=O)c2ccccc2Br)c(C)n1CCc1ccccc1
<RANDOMIZED>
C(n1c(C)cc(C(COC(c2c(Br)cccc2)=O)=O)c1C)Cc1ccccc1
|
<SMILES>
N#Cc1ccc(NC(=O)c2cc(NCc3ccc(F)cc3)cc[nH+]2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc([16*])cc[nH+]1 [16*]c1ccc(F)cc1 [5*]N[5*] [16*]c1ccc(C#N)cc1 [4*]C[8*] [1*]C([6*])=O
|
<SMILES>
CCCN(CCC)c1ccc(NS(=O)(=O)c2ccc(OC)c(OC)c2)nc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(Nc1ccccn1)c1ccccc1
|
<CANONICAL>
COCCN(C)c1nc(C2CCN(C(=O)c3ccoc3)CC2)cc2c1ncn2C(C)C
<RANDOMIZED>
c1c2c(c(nc1C1CCN(C(=O)c3ccoc3)CC1)N(C)CCOC)ncn2C(C)C
|
<SMILES>
CCc1cccc(NC(=O)c2nc(-c3cn(Cc4ccc(F)cc4)nn3)no2)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1cc([14*])nn1 [16*]c1cccc([16*])c1 [16*]c1ccc(F)cc1 [8*]C[8*] [5*]N[5*] [14*]c1noc([14*])n1 [8*]CC [1*]C([6*])=O
|
<SMILES>
CCOc1cccc(C2C(=C([O-])c3c[nH]c4ccccc34)C(=O)C(=O)N2c2ccc3c(c2)OCO3)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCO2 [4*]CC [3*]O[3*] [16*]c1c[nH]c2ccccc12 [7*]C([8*])[O-] [16*]c1cccc([16*])c1 [7*]C1C(=O)C(=O)N([10*])C1[13*]
|
<CANONICAL>
CN1CC[NH2+]CC1C[NH+](C)CCC1CCCC1
<RANDOMIZED>
C1CCC(C1)CC[NH+](C)CC1N(CC[NH2+]C1)C
|
<SMILES>
Cc1nc2ccc(NC(=O)C3(C[NH3+])COC3)cc2[nH]1
<RANDOM_SMILES>
c12ccc(cc2[nH]c(n1)C)NC(=O)C1(COC1)C[NH3+] O1CC(C(=O)Nc2cc3[nH]c(C)nc3cc2)(C[NH3+])C1 [NH3+]CC1(COC1)C(=O)Nc1ccc2nc([nH]c2c1)C
<SELFIES>
[C][C][=N][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][NH3+1][C][O][C][Ring1][=Branch1]... |
<SMILES>
C=CC=CCCCCOC1CCCCO1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCOCC1
|
<SMILES>
COCCNC(N)=[NH+]Cc1cc(C)no1
<BRICS>
[MASK]
<ANSWER>
[4*]CC[4*] [5*]NC(N)=[NH+]C[8*] [3*]OC [14*]c1cc(C)no1
|
<SMILES>
CC(C)(CCCCCC(O)(O)CCC(C)(C)S(=O)(=O)[O-])S(=O)(=O)[O-]
<SCAFFOLD>
[MASK]
<ANSWER>
|
<SMILES>
COc1ccc(C2[NH2+]CCc3ccccc32)cc1C
<BRICS>
[MASK]
<ANSWER>
[3*]OC [16*]c1ccc(C2[NH2+]CCc3ccccc32)cc1C
|
<SMILES>
CCCC(CCC)C(=O)Nc1ccn(C2OC3CO[P+](O)(NC(CC)C(=O)O)OC3C2(C)O)c(=O)n1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C(CCC)CCC [13*]C1OC2CO[P+](O)(NC(CC)C(=O)O)OC2C1(C)O [5*]N[5*] [9*]n1ccc([14*])nc1=O
|
<CANONICAL>
CCCN(CCCO)C(=O)C1=Cc2ccc(-c3ccc(CC(=O)OC[NH3+])cc3)cc2[NH+]=C(N)C1
<RANDOMIZED>
c1cc(ccc1CC(OC[NH3+])=O)-c1ccc2c(c1)[NH+]=C(CC(C(N(CCCO)CCC)=O)=C2)N
|
<SMILES>
COc1ccc([N+](=O)[O-])cc1NC(=O)C[NH+](Cc1ccco1)Cc1ccco1
<RANDOM_SMILES>
C(c1occc1)[NH+](Cc1occc1)CC(Nc1cc([N+]([O-])=O)ccc1OC)=O O(c1c(cc(cc1)[N+]([O-])=O)NC(C[NH+](Cc1occc1)Cc1ccco1)=O)C c1ccoc1C[NH+](Cc1occc1)CC(Nc1cc(ccc1OC)[N+](=O)[O-])=O
<SELFIES>
[C][O][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C... |
<SMILES>
Cc1cccc(N(C)C(C[NH3+])c2ccc(F)cc2Cl)c1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(C)c1 [4*]C([8*])C[NH3+] [5*]N([5*])C [16*]c1ccc(F)cc1Cl
|
<SMILES>
Cc1ccc(-n2nc(C)cc2NC(=O)C[NH+](C)CC(=O)N(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-n2cccn2)cc1
|
<CANONICAL>
CCOC(=O)c1c(NC(=O)COc2ccc3c(=O)c(Oc4ccc(-c5ccccc5)cc4)coc3c2)sc(C)c1C
<RANDOMIZED>
C(Nc1sc(C)c(C)c1C(OCC)=O)(COc1ccc2c(occ(Oc3ccc(-c4ccccc4)cc3)c2=O)c1)=O
|
<CANONICAL>
O=C(Nc1ccccc1Cl)c1nc(C(=O)N2CCOCC2)n2ccccc12
<RANDOMIZED>
N(C(c1c2ccccn2c(C(N2CCOCC2)=O)n1)=O)c1ccccc1Cl
|
<SMILES>
O=C(Cc1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(C(=O)c6ccccc6)cc5)cc4)cc3)cc2)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [16*]c1ccccc1 [6*]C(=O)C[8*] [6*]C([6*])=O
|
<SMILES>
CCCC[NH2+]C(CC)COC(=O)C=Cc1ccco1
<RANDOM_SMILES>
[NH2+](C(COC(=O)C=Cc1occc1)CC)CCCC C(=CC(OCC([NH2+]CCCC)CC)=O)c1ccco1 C(c1ccco1)=CC(OCC(CC)[NH2+]CCCC)=O
<SELFIES>
[C][C][C][C][NH2+1][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][O][Ring1][Branch1]
<BRICS>
[4*]CC([4*])CC [14*]c1cc... |
<CANONICAL>
COc1ccc(-c2nnc(SC(C)C(=O)Nc3cc(OC)cc(OC)c3)n2CC2CCCO2)cc1
<RANDOMIZED>
C1C(OCC1)Cn1c(nnc1SC(C)C(=O)Nc1cc(cc(OC)c1)OC)-c1ccc(cc1)OC
|
<SMILES>
CNC1=CCC[NH+]1CC(=O)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([6*])=O [16*]c1ccccc1 [5*][NH+]1CCC=C1NC
|
<SMILES>
O=C(NCc1ccccc1C[NH+]1CCOCC1)C1CC[NH+](Cc2ccc(Cl)cc2F)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ccccc1C[NH+]1CCOCC1)C1CC[NH+](Cc2ccccc2)CC1
|
<SMILES>
CCCN(C)C(=O)C1(C[NH3+])CC(C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CCC1
|
<SMILES>
CCCCCCOc1ccc(C(=O)Nc2ccc(N(C)C)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
CCc1cc(COc2cc(CO)ccc2OC)n(CC)n1
<RANDOM_SMILES>
C(c1ccc(OC)c(OCc2cc(CC)nn2CC)c1)O CCn1nc(cc1COc1c(ccc(CO)c1)OC)CC c1(c(OC)ccc(CO)c1)OCc1cc(CC)nn1CC
<SELFIES>
[C][C][C][C][=C][Branch1][P][C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][N][Branch1][Ring1][C][C][N][=Ring2][Ring1][Ring1]
... |
<SMILES>
COC(=O)C(Nc1nc(NN)ncc1C)C(C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncnc1
|
<SMILES>
O=C(Nc1onc2c1CC[NH2+]C2)C(F)(F)F
<SCAFFOLD>
[MASK]
<ANSWER>
c1onc2c1CC[NH2+]C2
|
<SMILES>
CN(c1ccc(CC(=O)Nc2cc(Cl)ccc2Oc2ccccc2)cc1)S(=O)(=O)c1ccc(Cl)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Cc1ccc(NS(=O)(=O)c2ccccc2)cc1)Nc1ccccc1Oc1ccccc1
|
<SMILES>
COc1cccc(NC(=O)Nc2cnc(-n3ccnc3C)nc2)c1
<BRICS>
[MASK]
<ANSWER>
[9*]n1ccnc1C [16*]c1cccc([16*])c1 [5*]N[5*] [1*]C([1*])=O [14*]c1ncc([16*])cn1 [3*]OC
|
<SMILES>
CCCCCCCCCCCN1CCCC1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCN1
|
<SMILES>
O=CC(CC(=O)[O-])NC(=O)C1CCCN2C(=O)CCN(NC(=O)c3ccc(NC(=O)c4ccccc4)cc3)C(=O)N12
<RANDOM_SMILES>
C(=O)(Nc1ccc(C(NN2CCC(=O)N3N(C(C(=O)NC(CC(=O)[O-])C=O)CCC3)C2=O)=O)cc1)c1ccccc1 c1c(C(NN2C(=O)N3N(CCCC3C(NC(C=O)CC([O-])=O)=O)C(CC2)=O)=O)ccc(NC(c2ccccc2)=O)c1 N1(NC(c2ccc(NC(c3ccccc3)=O)cc2)=O)CCC(N2CCCC(C(=O)NC(C=... |
<SMILES>
CC[NH2+]C(Cc1ccc(F)cc1)Cc1ncnn1C
<RANDOM_SMILES>
C(Cc1ncnn1C)([NH2+]CC)Cc1ccc(F)cc1 C(c1n(ncn1)C)C(Cc1ccc(cc1)F)[NH2+]CC C(C)[NH2+]C(Cc1n(C)ncn1)Cc1ccc(F)cc1
<SELFIES>
[C][C][NH2+1][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=N][C][=N][N][Ring1][Branch1][C]
<BRICS>
[4*]CC... |
<SMILES>
Cc1cc(Nc2nc(N(C)c3cccnc3)nc3ccccc23)n[nH]1
<RANDOM_SMILES>
c1ccc2c(c1)c(Nc1cc([nH]n1)C)nc(N(C)c1cccnc1)n2 c12c(c(Nc3cc([nH]n3)C)nc(n2)N(c2cnccc2)C)cccc1 c1cccc2c(nc(nc12)N(c1cccnc1)C)Nc1n[nH]c(C)c1
<SELFIES>
[C][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][Branch1][=N][N][Branch1][C][C][C][=C][C][=C][N][=C][R... |
<SMILES>
CCC(C)(O)C(C(=O)[O-])c1cc(F)cc(F)c1
<RANDOM_SMILES>
C(C(C([O-])=O)c1cc(cc(c1)F)F)(O)(CC)C c1(C(C(=O)[O-])C(O)(C)CC)cc(F)cc(F)c1 C(C(C)(C(c1cc(cc(c1)F)F)C([O-])=O)O)C
<SELFIES>
[C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F... |
<SMILES>
CCOCCC[NH2+]CCn1ncc(C)cc1=O
<RANDOM_SMILES>
C(OCC)CC[NH2+]CCn1c(=O)cc(cn1)C C(C[NH2+]CCCOCC)n1ncc(cc1=O)C c1c(C)cc(n(n1)CC[NH2+]CCCOCC)=O
<SELFIES>
[C][C][O][C][C][C][NH2+1][C][C][N][N][=C][C][Branch1][C][C][=C][C][Ring1][#Branch1][=O]
<BRICS>
[4*]CC[8*] [4*]CCC[4*] [4*]CC [3*]O[3*] [9*]n1ncc(C)cc1=O [5*][... |
<SMILES>
Cc1cnc(NC(=O)CN(CCC(C)C)C(=O)c2ccc(C(F)(F)F)cc2)s1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [4*]CCC(C)C [5*]N[5*] [8*]C(F)(F)F [14*]c1ncc(C)s1 [5*]N([5*])[5*] [1*]C([6*])=O [1*]C(=O)C[4*]
|
<SMILES>
N#Cc1cc(C(F)F)nc([N+](=O)[O-])c1
<BRICS>
[MASK]
<ANSWER>
[8*]C(F)F [14*]c1cc(C#N)cc([N+](=O)[O-])n1
|
<SMILES>
O=C(CCc1cccc(Cl)c1Cl)Oc1ccc2c(c1)OCO2
<RANDOM_SMILES>
c1cc(cc2OCOc12)OC(=O)CCc1cccc(c1Cl)Cl c1c(cc2c(c1)OCO2)OC(CCc1cccc(Cl)c1Cl)=O c1cc(CCC(Oc2cc3OCOc3cc2)=O)c(Cl)c(c1)Cl
<SELFIES>
[O][=C][Branch1][#C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][O][C][=C][C][=C][C][=Branch1][Ring2][=C][... |
<SMILES>
[NH3+]CC1(C(O)c2ccccc2Cl)CCC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CC2CCC2)cc1
|
<CANONICAL>
CC=C1N(C)c2ccc(C[NH3+])cc2C1(C)C
<RANDOMIZED>
CC1(C)c2cc(ccc2N(C1=CC)C)C[NH3+]
|
<SMILES>
CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)C(C)C3)c(=O)[nH]2)ccc1C
<RANDOM_SMILES>
O=c1c2cc(F)c(N3C(C)C[NH+](CC3)CCCCn3c([nH]c(cc3=O)Nc3cc(c(C)cc3)CC)=O)cc2n(cc1C(=O)[O-])C1CC1 O=C([O-])c1c(c2cc(c(N3CC[NH+](CCCCn4c([nH]c(cc4=O)Nc4ccc(c(CC)c4)C)=O)CC3C)cc2n(c1)C1CC1)F)=O C1CC1n1cc(C... |
<SMILES>
CCCC(C)NC(=O)C(C)[NH+]1CCCN(CC[NH3+])CC1
<SCAFFOLD>
[MASK]
<ANSWER>
C1CNCC[NH2+]C1
|
<SMILES>
Cc1cccc(C(=O)Nc2nc3ccc(-c4ccncc4)cc3s2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1nc2ccc(-c3ccncc3)cc2s1)c1ccccc1
|
<SMILES>
Brc1cncc(N2CCn3ccnc3C2)c1
<RANDOM_SMILES>
C1c2n(ccn2)CCN1c1cc(Br)cnc1 C1c2nccn2CCN1c1cncc(c1)Br c1(N2Cc3n(CC2)ccn3)cncc(c1)Br
<SELFIES>
[Br][C][=C][N][=C][C][Branch1][=C][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][=C][Ring1][#C]
<BRICS>
[16*]c1cncc(Br)c1 [5*]N1CCn2ccnc2C1
<SCAFFOLD>
c1c... |
<CANONICAL>
CCCCCCCCCCCCCCOc1ccccc1NC(=O)Nc1ccc(C[n+]2csc(C)c2)cc1
<RANDOMIZED>
c1c(ccc(c1)C[n+]1cc(sc1)C)NC(Nc1ccccc1OCCCCCCCCCCCCCC)=O
|
<CANONICAL>
CC(CC(=O)[O-])Nc1ccc(Br)c(F)c1
<RANDOMIZED>
c1(ccc(cc1F)NC(C)CC(=O)[O-])Br
|
<SMILES>
C=Cc1cc(COC(C)(C)C)c(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)[O-])c(COC(C)(C)C)c1
<RANDOM_SMILES>
C(F)(F)(C(F)(S(=O)(=O)[O-])F)C(S(Oc1c(cc(C=C)cc1COC(C)(C)C)COC(C)(C)C)(=O)=O)(F)F C(F)(C(F)(C(F)(F)S(=O)([O-])=O)F)(F)S(Oc1c(COC(C)(C)C)cc(C=C)cc1COC(C)(C)C)(=O)=O C(c1cc(c(OS(=O)(=O)C(C(F)(C(S(=O)(=O)[O-])(F)F)... |
<SMILES>
CCOC(=O)C1=CN(CC(=O)Nc2ccc(F)cc2C)S(=O)(=O)N=C1C
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C1=CN([5*])S(=O)(=O)N=C1C [4*]CC [3*]O[3*] [5*]N[5*] [16*]c1ccc(F)cc1C [1*]C(=O)C[4*]
|
<SMILES>
CCc1ccc(NC(=O)C2CCC2)cc1
<RANDOM_SMILES>
C(C)c1ccc(NC(C2CCC2)=O)cc1 CCc1ccc(NC(C2CCC2)=O)cc1 C1CC(C1)C(=O)Nc1ccc(cc1)CC
<SELFIES>
[C][C][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring1][=N]
<BRICS>
[16*]c1ccc([16*])cc1 [5*]N[5*] [15*]C1CCC1 [8*]CC [1*]C([6*])=O
<SCA... |
<SMILES>
CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-n6cnc(C)c6)nccc5[nH]4)c3c2)c1
<RANDOM_SMILES>
c1(-c2c3cc(ccc3[nH]n2)-c2cc(NC(CCCC)=O)cnc2)cc2c(-n3cc(C)nc3)nccc2[nH]1 c1cnc(-n2cnc(C)c2)c2c1[nH]c(-c1c3c(ccc(-c4cncc(c4)NC(=O)CCCC)c3)[nH]n1)c2 c1c(-c2cc(NC(CCCC)=O)cnc2)ccc2c1c(n[nH]2)-c1[nH]c2c(c(ncc2)-n2cnc(c2)C)c1
<S... |
<SMILES>
CN(CC1CC1)S(=O)(=O)c1c(Cl)cc(N)cc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCC1CC1)c1ccccc1
|
<SMILES>
COc1cc(NC(=O)c2ccc(Oc3ccccc3)cc2)cc(OC)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccc(Oc2ccccc2)cc1
|
<SMILES>
O=C(NCc1ccc(O)cc1)c1c[nH]c2c(c1=O)CCCCC2
<RANDOM_SMILES>
c12c(c(c(C(NCc3ccc(cc3)O)=O)c[nH]1)=O)CCCCC2 Oc1ccc(cc1)CNC(c1c[nH]c2c(c1=O)CCCCC2)=O O=C(NCc1ccc(O)cc1)c1c[nH]c2c(CCCCC2)c1=O
<SELFIES>
[O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][NH1][C][=C][Branch1][Branch... |
<SMILES>
Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2)c(C)c1
<RANDOM_SMILES>
Fc1ccc(cc1)C(=O)Nc1ccc(SC(C(=O)Nc2ccc(cc2C)C)c2ccccc2)cc1 c1cc(F)ccc1C(Nc1ccc(cc1)SC(C(=O)Nc1ccc(C)cc1C)c1ccccc1)=O c1c(F)ccc(c1)C(=O)Nc1ccc(SC(C(Nc2c(C)cc(cc2)C)=O)c2ccccc2)cc1
<SELFIES>
[C][C][=C][C][=C][Branch2][Ring2][=N][N][C][... |
<CANONICAL>
CC1CN(C(C[NH3+])c2cccc(C3CC3)c2)CC(C)(C)O1
<RANDOMIZED>
CC1CN(C(C[NH3+])c2cc(ccc2)C2CC2)CC(O1)(C)C
|
<SMILES>
CC(=NCC[NH+](C)C)c1ccc(C)cc1O
<RANDOM_SMILES>
Oc1cc(ccc1C(C)=NCC[NH+](C)C)C C(CN=C(c1ccc(cc1O)C)C)[NH+](C)C c1cc(C)cc(c1C(=NCC[NH+](C)C)C)O
<SELFIES>
[C][C][=Branch1][=Branch2][=N][C][C][NH1+1][Branch1][C][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O]
<BRICS>
[4*]CCN=C(C)c1ccc(C)cc1O [5*][N... |
<CANONICAL>
CCN(CC)S(=O)(=O)c1ccc(NC(=O)COC(=O)CN2C(=O)c3ccccc3C2=O)cc1
<RANDOMIZED>
O=C(COC(=O)CN1C(c2ccccc2C1=O)=O)Nc1ccc(S(=O)(=O)N(CC)CC)cc1
|
<SMILES>
CCC1(I)C(C(=O)[O-])=C(c2ccccc2)C(I)=C(C(=O)[O-])C1(CC)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccccc1 [15*]C1([15*])C(C(=O)[O-])=C(I)C(c2ccccc2)=C(C(=O)[O-])C1([15*])I
|
<SMILES>
CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [4*]CC[NH3+] [1*]C(=O)C1=C(C)NC(C[4*])=C(C([1*])=O)C1[15*] [16*]c1ccc(Cl)cc1 [3*]OC
|
<SMILES>
CC([NH3+])c1ncc(-c2ccc(C(F)(F)F)cc2)cn1
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)[NH3+] [16*]c1ccc([16*])cc1 [8*]C(F)(F)F [14*]c1ncc([16*])cn1
|
<CANONICAL>
CCCCN1C(=O)C2CC=C3C=C[NH+]4C(C3C2C1=O)C1C(=O)N(CCCC)C(=O)C1C41CC(=O)N(CCCC)C1=O
<RANDOMIZED>
C12C3[NH+](C=CC2=CCC2C1C(N(CCCC)C2=O)=O)C1(C2C3C(=O)N(CCCC)C2=O)CC(N(C1=O)CCCC)=O
|
<SMILES>
O=c1nc(Cc2ccc(F)cc2)[nH]c2ccccc12
<RANDOM_SMILES>
n1c(=O)c2c(cccc2)[nH]c1Cc1ccc(F)cc1 c1c(Cc2[nH]c3ccccc3c(n2)=O)ccc(F)c1 c1cc2c(cc1)c(nc(Cc1ccc(F)cc1)[nH]2)=O
<SELFIES>
[O][=C][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Bra... |
<CANONICAL>
CC(=O)c1cccc(OCCCC(=O)N2CCC(C(=O)[O-])CC2)c1
<RANDOMIZED>
c1cc(cc(C(=O)C)c1)OCCCC(=O)N1CCC(CC1)C(=O)[O-]
|
<SMILES>
N#CCCn1c(=O)[nH]c2sc3c(c2c1=O)CCCC3
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1[nH]c(=O)c2c3c(sc2[nH]1)CCCC3
|
<SMILES>
CCC(C)(C)[NH2+]Cc1ccc(Br)c(F)c1
<RANDOM_SMILES>
C(C)(CC)(C)[NH2+]Cc1cc(F)c(Br)cc1 c1(cc(F)c(Br)cc1)C[NH2+]C(C)(C)CC c1(Br)ccc(cc1F)C[NH2+]C(C)(C)CC
<SELFIES>
[C][C][C][Branch1][C][C][Branch1][C][C][NH2+1][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2]
<BRICS>
[16*]c1ccc(Br)c(F)c1 [4... |
<SMILES>
O=C(NCc1ccc2c(c1)OCO2)C1=CCC(=O)N(c2ccccc2)N1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc2c(c1)OCO2 [5*]N[5*] [4*]C[8*] [1*]C(=O)C1=CCC(=O)N([10*])N1 [16*]c1ccccc1
|
<SMILES>
OC1CCC(CNc2nnc(Br)s2)CC1
<RANDOM_SMILES>
c1(nnc(Br)s1)NCC1CCC(O)CC1 C1(CCC(CC1)O)CNc1nnc(s1)Br C1CC(CCC1O)CNc1nnc(s1)Br
<SELFIES>
[O][C][C][C][C][Branch1][=N][C][N][C][=N][N][=C][Branch1][C][Br][S][Ring1][=Branch1][C][C][Ring1][=C]
<BRICS>
[5*]N[5*] [14*]c1nnc(Br)s1 [4*]C[8*] [15*]C1CCC(O)CC1
<SCAFFOLD>
c... |
<SMILES>
CC(C)(C)OCC(F)(F)C(C)(F)F
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [4*]C(C)(C)C [4*]CC(F)(F)C(C)(F)F
|
<SMILES>
CN(C(=O)c1c(Cl)cccc1[N+](=O)[O-])C(C[NH3+])C1CC1
<RANDOM_SMILES>
[NH3+]CC(C1CC1)N(C(c1c(cccc1[N+](=O)[O-])Cl)=O)C C(C(C1CC1)N(C)C(=O)c1c([N+](=O)[O-])cccc1Cl)[NH3+] [N+](=O)(c1c(c(Cl)ccc1)C(=O)N(C)C(C1CC1)C[NH3+])[O-]
<SELFIES>
[C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C... |
<SMILES>
Cc1ccc(S(=O)(=O)CC(=O)Nc2nc3c(Cl)cccc3s2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CS(=O)(=O)c1ccccc1)Nc1nc2ccccc2s1
|
<SMILES>
CN(CC[NH2+]C(C)(C)C)Cc1ccc(Cl)s1
<RANDOM_SMILES>
CC(C)([NH2+]CCN(C)Cc1ccc(Cl)s1)C CC(C)([NH2+]CCN(C)Cc1sc(Cl)cc1)C C([NH2+]C(C)(C)C)CN(C)Cc1sc(Cl)cc1
<SELFIES>
[C][N][Branch1][N][C][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][C][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1]
<BRICS>
[4*]CC[4*] [4*]C[8... |
<CANONICAL>
CCc1cnc(N2CCC([NH+](C)CCOc3ccc(C(=O)[O-])c(F)c3)CC2)nc1
<RANDOMIZED>
c1(F)c(C(=O)[O-])ccc(c1)OCC[NH+](C)C1CCN(c2ncc(cn2)CC)CC1
|
<SMILES>
Cc1ccc(F)c(C(O)c2cc3ccccc3s2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(Cc2cc3ccccc3s2)cc1
|
<SMILES>
O=S(=O)(Nc1ccccc1N1CCCCC1)c1cnc2[nH]cccc1-2
<BRICS>
[MASK]
<ANSWER>
[12*]S(=O)(=O)c1cnc2[nH]cccc1-2 [5*]N[5*] [16*]c1ccccc1[16*] [5*]N1CCCCC1
|
<SMILES>
CC(C)OC(=O)C1(COc2c(-c3ccc4c(c3)COC4=O)ccc(OC(O)O)c2OC(O)O)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1OCc2cc(-c3ccccc3OCC3CC3)ccc21
|
<CANONICAL>
Cl[Si](Cl)(Cl)CC1CCCCC1
<RANDOMIZED>
C1CCCCC1C[Si](Cl)(Cl)Cl
|
<SMILES>
CC(CO)N(C)C(=O)NCc1cc(Cl)cc2c1OCC2
<RANDOM_SMILES>
C(C(N(C(NCc1cc(cc2c1OCC2)Cl)=O)C)C)O c1c(c2c(CCO2)cc1Cl)CNC(N(C(C)CO)C)=O CN(C(=O)NCc1c2OCCc2cc(c1)Cl)C(C)CO
<SELFIES>
[C][C][Branch1][Ring1][C][O][N][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ri... |
<SMILES>
CCCNc1ccc(S(=O)(=O)NC2(C(F)(F)F)CC2)cn1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NC1CC1)c1cccnc1
|
<CANONICAL>
O=C(Nc1ccccc1)c1ccc(NC2CC2c2ccc(F)cc2)nn1
<RANDOMIZED>
Fc1ccc(C2C(Nc3nnc(cc3)C(=O)Nc3ccccc3)C2)cc1
|
<SMILES>
CNc1nc(C)c([N+](=O)[O-])c(-c2c(Br)nnn2C)n1
<SCAFFOLD>
[MASK]
<ANSWER>
c1cc(-c2cnn[nH]2)ncn1
|
<SMILES>
CCC[NH2+]CCC(C)CCSCC
<RANDOM_SMILES>
[NH2+](CCC)CCC(CCSCC)C C(C)SCCC(CC[NH2+]CCC)C C(CSCC)C(CC[NH2+]CCC)C
<SELFIES>
[C][C][C][NH2+1][C][C][C][Branch1][C][C][C][C][S][C][C]
<BRICS>
[4*]CCC(C)CC[4*] [11*]S[11*] [4*]CC [4*]CCC [5*][NH2+][5*]
<SCAFFOLD>
<TAGS>
|
<CANONICAL>
COc1ccc(C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)[NH+](C)C)cc1
<RANDOMIZED>
c1c(C(C)(C)C)c(O)c(C(c2ccc(OC)cc2)[NH+](C)C)cc1C(C)(C)C
|
<CANONICAL>
Cc1cc(C(=O)Nc2cccc(Cl)c2)nc(N2c3ccccc3CC2C)n1
<RANDOMIZED>
Cc1nc(nc(c1)C(=O)Nc1cccc(c1)Cl)N1c2ccccc2CC1C
|
<SMILES>
CCC(C)(C)CC1C(=O)N(CC(=O)N2CCC(CC(=O)[O-])CC2)CC(c2ccccc2OC)c2cc(C(F)(F)F)ccc21
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C[8*] [8*]CC(=O)[O-] [8*]C(F)(F)F [10*]N1CC(c2ccccc2[16*])c2cc([16*])ccc2C(CC(C)(C)CC)C1=O [5*]N1CCC([15*])CC1 [3*]OC
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.