text stringlengths 37 3.91k |
|---|
<SMILES>
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCC(=O)Nc1ccccc1
<RANDOM_SMILES>
N(c1ccccc1)C(COc1c(cc(cc1Cl)C=Nn1c(=O)c2ccccc2[nH]c1=O)OCC)=O O=C(Nc1ccccc1)COc1c(Cl)cc(C=Nn2c(c3c([nH]c2=O)cccc3)=O)cc1OCC c1cccc2c1[nH]c(=O)n(c2=O)N=Cc1cc(OCC)c(OCC(=O)Nc2ccccc2)c(c1)Cl
<SELFIES>
[C][C][O][C][=C][C][Branch2][Ring1... |
<SMILES>
Cc1nc2cc(-c3ccccc3)nc(C)n2c1C(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[14*]c1cc2nc(C)c([14*])n2c(C)n1 [6*]C(=O)[O-] [16*]c1ccccc1
|
<CANONICAL>
C[NH+]=C(NCCCn1cnc2ccccc21)NCc1ccnn1C
<RANDOMIZED>
c1ccc2ncn(c2c1)CCCNC(=[NH+]C)NCc1ccnn1C
|
<SMILES>
CCNC(NCC(C)Cc1cccs1)=[NH+]Cc1cccc(S(N)(=O)=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
C(NCCCc1cccs1)=[NH+]Cc1ccccc1
|
<CANONICAL>
COc1ccc(NC(=O)C(C)NC(=O)C2CC[NH+](CC(=O)Nc3cc(C(=O)NC4CCCC4)ccc3Cl)CC2)cc1NC(=O)c1cccc(C)c1
<RANDOMIZED>
c1cc(C(NC2CCCC2)=O)cc(c1Cl)NC(=O)C[NH+]1CCC(CC1)C(NC(C(Nc1cc(NC(c2cccc(C)c2)=O)c(cc1)OC)=O)C)=O
|
<SMILES>
CC[NH2+]Cc1cn[nH]c1S(=O)(=O)NCCOCC(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC [3*]O[3*] [5*]N[5*] [4*]CC[4*] [4*]C[8*] [5*][NH2+][5*] [12*]S(=O)(=O)c1[nH]ncc1[16*] [4*]CC(C)C
|
<SMILES>
O=C(c1cc(-c2ccccc2)c(N2CCOCC2)s1)N1CC=C(c2ccccc2)CC1
<RANDOM_SMILES>
c1c(C(N2CCC(=CC2)c2ccccc2)=O)sc(N2CCOCC2)c1-c1ccccc1 c1(c(sc(c1)C(=O)N1CCC(=CC1)c1ccccc1)N1CCOCC1)-c1ccccc1 c1c(c(N2CCOCC2)sc1C(=O)N1CC=C(CC1)c1ccccc1)-c1ccccc1
<SELFIES>
[O][=C][Branch2][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C... |
<CANONICAL>
CC(Nc1cc(Cl)ccc1C(=O)N(C)C)c1cncs1
<RANDOMIZED>
c1ncc(C(C)Nc2c(ccc(c2)Cl)C(=O)N(C)C)s1
|
<SMILES>
O=C(NCCC1=CC[NH2+]CC1)c1cc2ccccc2[nH]1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [4*]CCC1=CC[NH2+]CC1 [14*]c1cc2ccccc2[nH]1
|
<CANONICAL>
COc1ccc(-n2ncc3cnc(Nc4ccc5c(c4)OCCCO5)nc32)cc1
<RANDOMIZED>
C1COc2ccc(Nc3ncc4cnn(c4n3)-c3ccc(cc3)OC)cc2OC1
|
<SMILES>
CC([NH3+])C1CCN(c2cn[nH]c(=O)c2Cl)C1
<BRICS>
[MASK]
<ANSWER>
[8*]C(C)[NH3+] [5*]N1CCC([15*])C1 [16*]c1cn[nH]c(=O)c1Cl
|
<CANONICAL>
COCCNC(=O)CSc1nc(C2CC2)nc2c1c(=O)[nH]c(=O)n2C1CC1
<RANDOMIZED>
O=C(CSc1c2c(nc(n1)C1CC1)n(C1CC1)c([nH]c2=O)=O)NCCOC
|
<SMILES>
NC(=O)c1cc([N+](=O)[O-])cnc1N1CCCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(N2CCCCCC2)nc1
|
<SMILES>
CCN1C(=O)C(=C=C=C2Sc3ccccc3N2CC)SC1=S
<RANDOM_SMILES>
N1(c2c(cccc2)SC1=C=C=C1SC(=S)N(C1=O)CC)CC C(C)N1c2ccccc2SC1=C=C=C1C(=O)N(CC)C(=S)S1 C1(=S)SC(=C=C=C2N(CC)c3ccccc3S2)C(=O)N1CC
<SELFIES>
[C][C][N][C][=Branch1][C][=O][C][=Branch2][Ring1][C][=C][=C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=B... |
<CANONICAL>
CC[NH2+]C(Cc1cccc(F)c1)c1cc(C)c(F)c(C)c1
<RANDOMIZED>
C(C(c1cc(c(c(c1)C)F)C)[NH2+]CC)c1cccc(c1)F
|
<SMILES>
O=C(CSc1c2c(nc3ccc(Cl)cc13)CCCC2)NCC1CCCO1
<BRICS>
[MASK]
<ANSWER>
[13*]C1CCCO1 [11*]S[11*] [16*]c1c2c(nc3ccc(Cl)cc13)CCCC2 [5*]N[5*] [4*]C[8*] [1*]C(=O)C[4*]
|
<SMILES>
Cn1c(-c2cccc(-c3ccc4c5ccc(-c6cccc(-c7nc8ccccc8n7C)c6)cc5c5ccccc5c4c3)c2)nc2ccccc21
<RANDOM_SMILES>
c12c3c(ccc(-c4cc(ccc4)-c4n(C)c5c(cccc5)n4)c3)c3c(cc(-c4cc(-c5nc6ccccc6n5C)ccc4)cc3)c2cccc1 c12ccccc2nc(n1C)-c1cc(-c2cc3c(c4ccc(cc4c4c3cccc4)-c3cc(-c4nc5ccccc5n4C)ccc3)cc2)ccc1 Cn1c(-c2cccc(c2)-c2ccc3c4ccc(-c5cc... |
<SMILES>
COC(=O)C1=C(C)C=CCC(C)C=C1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C1=C(C)C=CCC(C)C=C1 [3*]OC
|
<SMILES>
COCC[NH+]1CCC(C)(C)C(N2CC[NH2+]CC2)C1
<RANDOM_SMILES>
C1C[NH2+]CCN1C1C(C)(C)CC[NH+](CCOC)C1 C1[NH2+]CCN(C2C(C)(C)CC[NH+](C2)CCOC)C1 C1(C(C)(CC[NH+](CCOC)C1)C)N1CC[NH2+]CC1
<SELFIES>
[C][O][C][C][NH1+1][C][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][NH2+1][C][C][Ring1][=Branch1][C][Rin... |
<SMILES>
COC(=O)c1ccc(C)c(N=Cc2ccc(N3CCCC3)cc2)c1
<RANDOM_SMILES>
c1(ccc(C)c(c1)N=Cc1ccc(cc1)N1CCCC1)C(=O)OC c1(c(N=Cc2ccc(N3CCCC3)cc2)cc(C(=O)OC)cc1)C Cc1ccc(cc1N=Cc1ccc(N2CCCC2)cc1)C(=O)OC
<SELFIES>
[C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][N][=C][C][=C][C][=C][Branch1][Bran... |
<SMILES>
CCC(COC)NC(=O)CCC(CC[NH3+])C(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]CC([4*])CC [5*]N[5*] [1*]C(=O)CCC(CC[NH3+])C(C)C [3*]OC
|
<SMILES>
CC(Nc1cc(Br)ccc1C#N)(C(=O)[O-])c1ccccc1
<RANDOM_SMILES>
c1cc(C#N)c(cc1Br)NC(c1ccccc1)(C(=O)[O-])C c1cc(ccc1)C(C([O-])=O)(Nc1cc(Br)ccc1C#N)C N#Cc1ccc(Br)cc1NC(c1ccccc1)(C)C([O-])=O
<SELFIES>
[C][C][Branch1][#C][N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][C][#N][Branch1][=Branch1][C][=Branch1][C]... |
<SMILES>
COc1ccc(C(OCCN(CC2OC(n3cc(C)c(=O)[nH]c3=O)CC2O[Si](C)(C)C(C)(C)C)C(=O)C(F)(F)F)(c2ccccc2)c2ccc(OC)cc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=c1ccn(C2CCC(CNCCOC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
|
<SMILES>
Cc1ccc(NC(=O)C2CCCN2C(=O)C2CC[NH+](C(C)C(=O)Nc3cccc(C(=O)N4CCCC4)c3C)CC2)cc1C
<RANDOM_SMILES>
Cc1ccc(NC(=O)C2N(C(=O)C3CC[NH+](C(C(=O)Nc4cccc(C(N5CCCC5)=O)c4C)C)CC3)CCC2)cc1C C1CCN(C(=O)c2c(c(ccc2)NC(C(C)[NH+]2CCC(CC2)C(N2C(C(=O)Nc3cc(c(cc3)C)C)CCC2)=O)=O)C)C1 c1(ccc(c(C)c1)C)NC(C1CCCN1C(C1CC[NH+](C(C)C(=O)Nc... |
<SMILES>
CCc1ccc(C[NH2+]C(C)C)cc1S(=O)(=O)N(C)C(C)C
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)C [12*]S(=O)(=O)c1cc([16*])ccc1[16*] [4*]C[8*] [5*][NH2+][5*] [5*]N([5*])C [8*]CC
|
<SMILES>
Cc1nn(CC(C)C)c(C)c1CC(=O)NCCc1nc2ccccc2[nH]1
<RANDOM_SMILES>
C(C(C)C)n1c(c(CC(NCCc2nc3ccccc3[nH]2)=O)c(C)n1)C C(Cn1c(c(CC(=O)NCCc2[nH]c3ccccc3n2)c(C)n1)C)(C)C Cc1n(CC(C)C)nc(c1CC(NCCc1nc2ccccc2[nH]1)=O)C
<SELFIES>
[C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2... |
<CANONICAL>
Cc1cc(C(N)=S)cc(Nc2c(F)cc(Br)cc2F)n1
<RANDOMIZED>
c1(cc(c(Nc2nc(cc(c2)C(N)=S)C)c(c1)F)F)Br
|
<SMILES>
CCn1c(COc2ccccc2C(F)(F)F)c[nH+]c1N
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [3*]O[3*] [9*]n1c([14*])c[nH+]c1N [8*]C(F)(F)F [4*]C[8*] [8*]CC
|
<CANONICAL>
Cc1nc(NC(=O)C23CC4CC(CC(C4)C2)C3)sc1C[NH+]1CCC(C)CC1
<RANDOMIZED>
C12CC3CC(CC(C(=O)Nc4sc(C[NH+]5CCC(C)CC5)c(C)n4)(C3)C2)C1
|
<SMILES>
CCCC(C)N(C)c1cc(Cl)ccc1CCl
<RANDOM_SMILES>
C(c1ccc(cc1N(C)C(CCC)C)Cl)Cl CN(C(CCC)C)c1c(CCl)ccc(Cl)c1 ClCc1c(cc(cc1)Cl)N(C(C)CCC)C
<SELFIES>
[C][C][C][C][Branch1][C][C][N][Branch1][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][Cl]
<BRICS>
[16*]c1ccc(Cl)cc1[16*] [8*]CCl [5*]N([5*])C [4*]C(C)... |
<CANONICAL>
CCCOc1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1
<RANDOMIZED>
O=[N+](c1ccc(C(=O)Oc2ccc(cc2)OCCC)cc1)[O-]
|
<CANONICAL>
Cn1ncc2c1CCCC2NC(=O)N1CCC(O)C12CCCC2
<RANDOMIZED>
C1(CCCc2c1cnn2C)NC(N1CCC(C12CCCC2)O)=O
|
<SMILES>
Cc1c(NC(=O)C(C)(C)c2cccs2)nnn1C
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [14*]c1nnn(C)c1C [1*]C(=O)C([8*])(C)C [14*]c1cccs1
|
<SMILES>
CC(C)COC(C)c1noc(-c2ccc(-c3noc(C(F)(F)F)n3)cc2)n1
<RANDOM_SMILES>
C(OC(C)c1nc(-c2ccc(-c3nc(C(F)(F)F)on3)cc2)on1)C(C)C C(C)(OCC(C)C)c1noc(n1)-c1ccc(-c2nc(C(F)(F)F)on2)cc1 n1c(onc1-c1ccc(-c2nc(no2)C(OCC(C)C)C)cc1)C(F)(F)F
<SELFIES>
[C][C][Branch1][C][C][C][O][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=N]... |
<SMILES>
CCC(C)CCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC(C)C)COP(=O)([O-])OCC(O)COP(=O)([O-])OCC(COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCC(C)C
<RANDOM_SMILES>
C(CCCCCCC(=O)OCC(OC(CCCCCCCCCCCCCCCCCC(C)C)=O)COP([O-])(OCC(O)COP(OCC(OC(=O)CCCCCCCCCCC(C)CC)COC(=O)CCCCCCCCCC(C)C)([O-])=O)=O)CCCCCCCCC(C)C O(CC(COP([O-]... |
<SMILES>
C1=CC(c2cn3nccnc3[nH+]2)=C1
<BRICS>
[MASK]
<ANSWER>
C1=CC(c2cn3nccnc3[nH+]2)=C1
|
<CANONICAL>
CCS(=O)(=O)N(CC(=O)Nc1ccc(OC(C)C)cc1)c1ccc2c(c1)OCCO2
<RANDOMIZED>
C(C(Nc1ccc(OC(C)C)cc1)=O)N(S(CC)(=O)=O)c1cc2OCCOc2cc1
|
<SMILES>
NC(=O)N1CCCC(C(=O)Nc2ccc(OCC(F)(F)F)nc2)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC([15*])C1 [14*]c1ccc([16*])cn1 [3*]O[3*] [5*]N[5*] [4*]CC(F)(F)F [1*]C([6*])=O [1*]C(N)=O
|
<CANONICAL>
CC(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)c(Br)c2)CC1
<RANDOMIZED>
c1c(Br)c(ccc1S(N1CCCN(CC1)C(C)=O)(=O)=O)Cl
|
<CANONICAL>
Cn1c(=O)oc2cc(C3(C=O)COC3)ccc21
<RANDOMIZED>
c12c(oc(=O)n1C)cc(C1(C=O)COC1)cc2
|
<SMILES>
CCC1(OCC(=O)N2CCCC2)CCN(C(=O)OC(C)(C)C)C1
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCC1 [3*]O[3*] [8*]CC [5*]N1CCC([15*])([15*])C1 [1*]C([1*])=O [4*]C(C)(C)C [4*]C1([15*])CCN([5*])C1 [1*]C(=O)C[4*]
|
<CANONICAL>
CCC(CC)(CO)[NH2+]Cc1ccc(C)c(Cl)c1
<RANDOMIZED>
Clc1cc(C[NH2+]C(CC)(CO)CC)ccc1C
|
<SMILES>
COc1ccc2c(c1)sc(=NC(=O)c1ccccc1Cl)n2C
<RANDOM_SMILES>
COc1cc2sc(=NC(=O)c3c(Cl)cccc3)n(C)c2cc1 c1(C(N=c2sc3cc(ccc3n2C)OC)=O)c(Cl)cccc1 c1c(C(N=c2n(c3ccc(OC)cc3s2)C)=O)c(Cl)ccc1
<SELFIES>
[C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][C][=Branch1][#C][=N][C][=Branch1][C][=O][C][=C][C][=C][C]... |
<SMILES>
N#CC1CC=CCC1NC(=O)c1ccc([N+](=O)[O-])cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CC=CCC1)c1ccccc1
|
<SMILES>
CC(NC(=O)c1ccc(SC(F)(F)F)cc1)c1cccs1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [5*]N[5*] [14*]c1cccs1 [11*]SC(F)(F)F [4*]C([8*])C [1*]C([6*])=O
|
<SMILES>
COc1ccc(NC(=O)c2cc(Nc3cccc(F)c3)ncn2)cc1
<RANDOM_SMILES>
c1(NC(=O)c2ncnc(Nc3cc(F)ccc3)c2)ccc(OC)cc1 c1(ncnc(c1)C(Nc1ccc(cc1)OC)=O)Nc1cccc(c1)F O(c1ccc(cc1)NC(c1ncnc(c1)Nc1cccc(c1)F)=O)C
<SELFIES>
[C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=C][C][=C][C][Branch... |
<SMILES>
CN1Cc2c(C(=O)Nc3ccc(Cl)cc3)ncn2-c2ccccc2S1(=O)=O
<RANDOM_SMILES>
c1cc2c(S(=O)(N(C)Cc3c(C(Nc4ccc(cc4)Cl)=O)ncn3-2)=O)cc1 n12-c3c(cccc3)S(N(Cc1c(C(Nc1ccc(cc1)Cl)=O)nc2)C)(=O)=O c1cc2-n3cnc(C(=O)Nc4ccc(cc4)Cl)c3CN(S(=O)(c2cc1)=O)C
<SELFIES>
[C][N][C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Bran... |
<CANONICAL>
Cc1ccc(C(=O)NCc2ccc([N+](=O)[O-])cc2)c(F)c1
<RANDOMIZED>
Fc1c(ccc(c1)C)C(NCc1ccc(cc1)[N+]([O-])=O)=O
|
<SMILES>
Cc1nc(C(=O)N2CCCC(C)(O)C2)c(C)o1
<RANDOM_SMILES>
o1c(C)nc(c1C)C(N1CCCC(C1)(C)O)=O Cc1oc(c(C(N2CCCC(C2)(C)O)=O)n1)C Cc1nc(c(o1)C)C(N1CC(O)(C)CCC1)=O
<SELFIES>
[C][C][=N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][C][O][C][Ring1][Branch2][=C][Branch1][C][C][O][Ring1][... |
<CANONICAL>
O=C(NCc1ncn[nH]1)C12CC3CC(C1)CC(C(F)(F)F)(C3)C2
<RANDOMIZED>
FC(F)(C12CC3CC(C1)CC(C3)(C(NCc1[nH]ncn1)=O)C2)F
|
<CANONICAL>
CCCc1cc(=O)nc(C2(OC)CCOCC2)[nH]1
<RANDOMIZED>
C1COCCC1(c1[nH]c(cc(n1)=O)CCC)OC
|
<SMILES>
CCc1ccc(OCCC(=N)OC)cc1
<BRICS>
[MASK]
<ANSWER>
[8*]CC [16*]c1ccc([16*])cc1 [3*]O[3*] [4*]CCC(=N)OC
|
<CANONICAL>
CC(F)(CC1COCC[NH2+]1)c1ccccc1C(F)(F)F
<RANDOMIZED>
C(F)(c1c(cccc1)C(F)(C)CC1[NH2+]CCOC1)(F)F
|
<SMILES>
OCc1nccn1N=Cc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
C(=Nn1ccnc1)c1ccccc1
|
<SMILES>
O=S(=O)(Cc1cccc(CO)c1)Nc1cncnc1
<RANDOM_SMILES>
O=S(=O)(Cc1cc(ccc1)CO)Nc1cncnc1 c1(cc(ccc1)CS(=O)(Nc1cncnc1)=O)CO c1c(cccc1CO)CS(=O)(Nc1cncnc1)=O
<SELFIES>
[O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][Branch2][N][C][=C][N][=C][N][=C][Ring1][=Branch1]
<BRICS>
[8... |
<SMILES>
C#CC(C)[NH2+]C(CN)CCc1ccccc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
Cc1cc(C)c(C)c(Oc2ncc(CCl)cc2Cl)c1
<RANDOM_SMILES>
c1(cnc(c(c1)Cl)Oc1cc(C)cc(C)c1C)CCl Cc1c(cc(C)cc1C)Oc1ncc(CCl)cc1Cl c1(CCl)cc(Cl)c(nc1)Oc1c(C)c(cc(c1)C)C
<SELFIES>
[C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][#C][O][C][=N][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2][Cl][=C][Ring2][... |
<SMILES>
CSCC(=O)NC1CCN2C(=O)C3CC([NH3+])CN3C(=O)C12
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C2CCCN2C(=O)C2CCCN12
|
<SMILES>
COc1cccc(CN(C(=O)CSc2ccc(Cl)cc2)C(C)C(=O)NCC(C)C)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CSc1ccccc1)NCc1ccccc1
|
<CANONICAL>
[NH3+]C(CO)c1cc(F)ccc1OC1CC1
<RANDOMIZED>
c1(F)ccc(OC2CC2)c(C([NH3+])CO)c1
|
<SMILES>
Cc1c(CNNC(=O)OC(C)(C)C)sc2c1c(=O)n(C1(C)CC1)c(=O)n2CCOC(F)(F)F
<BRICS>
[MASK]
<ANSWER>
[4*]CC[8*] [9*]n1c(=O)c2c(C)c([14*])sc2n([9*])c1=O [3*]O[3*] [15*]C1(C)CC1 [1*]C(=O)NNC[8*] [3*]OC(F)(F)F [4*]C(C)(C)C
|
<SMILES>
O=C(NN=Cc1ccc(OCc2ccc(Cl)cc2)c(Br)c1)c1cccc(I)c1
<BRICS>
[MASK]
<ANSWER>
[6*]C(=O)NN=Cc1ccc([16*])c(Br)c1 [3*]O[3*] [4*]C[8*] [16*]c1cccc(I)c1 [16*]c1ccc(Cl)cc1
|
<SMILES>
O=C(NN1C(=O)C(=Cc2ccc(-c3ccccc3C(F)(F)F)o2)SC1=S)c1ccccc1
<RANDOM_SMILES>
c1ccc(C(=O)NN2C(SC(C2=O)=Cc2ccc(o2)-c2ccccc2C(F)(F)F)=S)cc1 c1cc(-c2ccc(C=C3C(N(C(=S)S3)NC(=O)c3ccccc3)=O)o2)c(C(F)(F)F)cc1 c1cccc(c1C(F)(F)F)-c1oc(C=C2C(N(C(S2)=S)NC(c2ccccc2)=O)=O)cc1
<SELFIES>
[O][=C][Branch2][Ring2][O][N][N][C][=B... |
<SMILES>
Cc1ccc(S(=O)(=O)S(=O)(=O)c2cc(S(=O)(=O)S(=O)(=O)c3ccc(C)cc3)cc(S(=O)(=O)S(=O)(=O)c3ccc(C)cc3)c2)cc1
<RANDOM_SMILES>
c1c(cc(S(S(c2ccc(cc2)C)(=O)=O)(=O)=O)cc1S(S(=O)(c1ccc(cc1)C)=O)(=O)=O)S(S(=O)(=O)c1ccc(C)cc1)(=O)=O c1c(S(=O)(=O)S(c2cc(S(=O)(S(=O)(c3ccc(C)cc3)=O)=O)cc(S(=O)(=O)S(c3ccc(C)cc3)(=O)=O)c2)(=O)=O)... |
<SMILES>
Cc1ccc(C(N)=[NH+]CC(C)C)cc1F
<RANDOM_SMILES>
CC(C[NH+]=C(c1ccc(C)c(F)c1)N)C c1c(cc(F)c(c1)C)C(=[NH+]CC(C)C)N [NH+](CC(C)C)=C(N)c1cc(c(C)cc1)F
<SELFIES>
[C][C][=C][C][=C][Branch1][N][C][Branch1][C][N][=NH1+1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][F]
<BRICS>
Cc1ccc(C(N)=[NH+]CC(C)C)cc1F
<SCAFFOLD>
c1ccc... |
<SMILES>
Cc1cc(F)ccc1C(=O)N1CC(C)CC(C(=O)[O-])C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(c1ccccc1)N1CCCCC1
|
<SMILES>
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOC(=O)C=Cc1ccco1
<RANDOM_SMILES>
CC(CCC=C(C)CCC=C(CCC=C(C)CCC=C(C)CCC=C(C)C)C)=CCCC(C)=CCCC(=CCCC(=CCOC(=O)C=Cc1ccco1)C)C O=C(C=Cc1occc1)OCC=C(C)CCC=C(C)CCC=C(CCC=C(CCC=C(C)CCC=C(CCC=C(C)CCC=C(CCC=C(C)C)C)C)C)C C(=CCCC(=CCOC(C=Cc1ccco1)=... |
<SMILES>
CCCCNc1nnc(-c2ccc(C(C)C)nc2C)s1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [8*]C(C)C [14*]c1nnc([14*])s1 [14*]c1ccc([16*])c(C)n1 [4*]CCCC
|
<CANONICAL>
Cn1nc(C(=O)c2ccccc2)sc1=Nc1ccccc1
<RANDOMIZED>
c1cccc(c1)N=c1sc(nn1C)C(c1ccccc1)=O
|
<SMILES>
CCCCC(CC)CN1CCC[NH2+]C(C(C)C)C1
<BRICS>
[MASK]
<ANSWER>
[4*]CC(CC)CCCC [8*]C(C)C [5*]N1CCC[NH2+]C([13*])C1
|
<SMILES>
C=CC(=O)NOc1ccccc1C(=O)Nc1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccccc1[16*] [5*]N[5*] [16*]c1ccccc1 [3*]ONC(=O)C=C [1*]C([6*])=O
|
<SMILES>
O=C(c1ccc(F)cc1F)N1CCC(n2cnnc2-c2ccccc2)C1
<RANDOM_SMILES>
c1c(cccc1)-c1n(C2CCN(C2)C(c2c(cc(cc2)F)F)=O)cnn1 C1N(C(c2ccc(F)cc2F)=O)CCC1n1c(-c2ccccc2)nnc1 n1(C2CCN(C(c3ccc(cc3F)F)=O)C2)c(-c2ccccc2)nnc1
<SELFIES>
[O][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][Branch1][... |
<SMILES>
CCOCC(C(C)C)n1cncc1C1C[NH2+]C1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ncc(C2C[NH2+]C2)[nH]1
|
<SMILES>
CCn1cc(C=C(NC(=O)c2ccc([N+](=O)[O-])o2)C(=O)NCCO)c2ccccc21
<BRICS>
[MASK]
<ANSWER>
[4*]CCO [5*]N[5*] [14*]c1ccc([N+](=O)[O-])o1 [1*]C(=O)C([7*])N[5*] [8*]CC [1*]C([6*])=O [9*]n1cc([16*])c2ccccc21 [7*]C[8*]
|
<SMILES>
CC[NH2+]C1CC(c2ccc(C)cc2C)C1(C)C
<RANDOM_SMILES>
C1(C)(C)C(CC1c1c(cc(C)cc1)C)[NH2+]CC c1c(C2CC(C2(C)C)[NH2+]CC)c(cc(c1)C)C C1(CC([NH2+]CC)C1(C)C)c1c(cc(C)cc1)C
<SELFIES>
[C][C][NH2+1][C][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring1][N][Branch1][C][C][C]
<BRICS>
[4*]CC... |
<CANONICAL>
CS(=O)(=O)CCS(=O)(=O)Cc1ccc(Cl)s1
<RANDOMIZED>
c1cc(CS(=O)(=O)CCS(=O)(=O)C)sc1Cl
|
<SMILES>
CCCc1nc(CC(C)C)c(C[NH3+])c(-c2ccc(C)cc2)c1CC(N)=O
<BRICS>
[MASK]
<ANSWER>
[8*]CCC [14*]c1nc([14*])c([16*])c([16*])c1[16*] [8*]CC(C)C [8*]C[NH3+] [16*]c1ccc(C)cc1 [8*]CC(N)=O
|
<SMILES>
CCCCC(CC)C(=O)Cc1ccc(F)cc1F
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)cc1F [8*]CC(=O)C(CC)CCCC
|
<CANONICAL>
CN1C(=O)C2(C(=C([O-])c3ccc(S(=O)(=O)N4CCOCC4)cc3)C(=O)C(=O)N2CCC[NH+](C)C)c2ccccc21
<RANDOMIZED>
[O-]C(c1ccc(cc1)S(=O)(=O)N1CCOCC1)=C1C(=O)C(=O)N(C21C(N(c1c2cccc1)C)=O)CCC[NH+](C)C
|
<SMILES>
CCC[NH2+]CCc1ncc(-c2ccc(C)c(F)c2)o1
<RANDOM_SMILES>
c1(ccc(c(F)c1)C)-c1cnc(o1)CC[NH2+]CCC c1(oc(cn1)-c1ccc(C)c(c1)F)CC[NH2+]CCC c1(F)cc(-c2cnc(CC[NH2+]CCC)o2)ccc1C
<SELFIES>
[C][C][C][NH2+1][C][C][C][=N][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][O][Ring1][=N]
<B... |
<CANONICAL>
CC(C)Oc1ccc(S(=O)(=O)NC2CCC(Oc3ccc(Cl)cn3)CC2)cc1
<RANDOMIZED>
C1CC(CCC1NS(c1ccc(cc1)OC(C)C)(=O)=O)Oc1ncc(Cl)cc1
|
<SMILES>
COCCNS(=O)(=O)c1ccc(C)c(C(=O)NCC(C)C)c1
<RANDOM_SMILES>
c1c(c(cc(c1)S(NCCOC)(=O)=O)C(=O)NCC(C)C)C COCCNS(=O)(c1cc(C(NCC(C)C)=O)c(cc1)C)=O S(NCCOC)(c1ccc(c(C(=O)NCC(C)C)c1)C)(=O)=O
<SELFIES>
[C][O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][N][C][=Branch1][C][=O][N... |
<SMILES>
CCNC(NCc1ccc([N+](=O)[O-])cc1)=[NH+]Cc1ccccc1
<RANDOM_SMILES>
C([NH+]=C(NCc1ccc(cc1)[N+]([O-])=O)NCC)c1ccccc1 C([NH+]=C(NCc1ccc(cc1)[N+](=O)[O-])NCC)c1ccccc1 [O-][N+](=O)c1ccc(cc1)CNC(NCC)=[NH+]Cc1ccccc1
<SELFIES>
[C][C][N][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O... |
<SMILES>
O=C(CCc1[nH+]cc2ccccn12)N1CCCC1
<RANDOM_SMILES>
c1c2c[nH+]c(CCC(=O)N3CCCC3)n2ccc1 c1cccc2n1c(CCC(=O)N1CCCC1)[nH+]c2 C1CCCN1C(=O)CCc1[nH+]cc2n1cccc2
<SELFIES>
[O][=C][Branch1][S][C][C][C][=NH1+1][C][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1]
<BRICS>
[1*]C(=O)CC[8*]... |
<SMILES>
O=C(Nc1ccc(F)c(F)c1)c1cc(C(=O)N2CCOCC2)ccn1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(F)c(F)c1 [5*]N[5*] [14*]c1cc([16*])ccn1 [5*]N1CCOCC1 [1*]C([6*])=O
|
<SMILES>
O=[N+]([O-])c1ccc(F)c(F)c1NCc1cc(F)ccc1F
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [4*]C[8*] [16*]c1c([N+](=O)[O-])ccc(F)c1F [16*]c1cc(F)ccc1F
|
<CANONICAL>
CCOc1ccc(-c2cc(-c3ccc(CC)cc3)[nH]c(=O)c2C#N)cc1
<RANDOMIZED>
c1c(OCC)ccc(c1)-c1cc([nH]c(=O)c1C#N)-c1ccc(cc1)CC
|
<SMILES>
Cc1ccc(C(=O)[O-])cc1NC(=O)NCc1ncon1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NCc1ncon1)Nc1ccccc1
|
<SMILES>
CNc1cccc2c(C(CCc3nc(C)no3)c3ccc(Cl)cc3F)[nH]nc12
<BRICS>
[MASK]
<ANSWER>
[5*]NC [8*]CCC([8*])[8*] [14*]c1[nH]nc2c([16*])cccc12 [14*]c1nc(C)no1 [16*]c1ccc(Cl)cc1F
|
<SMILES>
Nc1ccc(N)c(-c2ccc(C(F)(F)F)nc2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cccnc2)cc1
|
<SMILES>
C=CC(=O)OC(CC)(CC)O[P+](=O)O
<SCAFFOLD>
[MASK]
<ANSWER>
|
<CANONICAL>
COc1ccccc1CC(=NS(=O)(=O)c1ccc(C)cc1)N1CCOCC1
<RANDOMIZED>
c1(OC)c(CC(N2CCOCC2)=NS(c2ccc(C)cc2)(=O)=O)cccc1
|
<CANONICAL>
CONC(=O)c1ccc(C)c(-n2cnc3ccc(OCC[NH+]4CCCC4)cc3c2=O)c1
<RANDOMIZED>
O=C(c1cc(c(C)cc1)-n1c(=O)c2c(ccc(c2)OCC[NH+]2CCCC2)nc1)NOC
|
<CANONICAL>
COC(=O)C(O)C1CCN(c2ccc3nnc(-c4ccccc4)n3n2)CC1
<RANDOMIZED>
C1(C(C(=O)OC)O)CCN(CC1)c1ccc2n(c(-c3ccccc3)nn2)n1
|
<CANONICAL>
Nc1cnc(Cl)c(OC(F)(F)F)c1CBr
<RANDOMIZED>
c1(OC(F)(F)F)c(CBr)c(cnc1Cl)N
|
<SMILES>
CCC1(C)C(C)=Nc2ccccc21
<BRICS>
[MASK]
<ANSWER>
CCC1(C)C(C)=Nc2ccccc21
|
<SMILES>
Oc1cccc(O)c1-c1nn2cnnc2s1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2nn3cnnc3s2)cc1
|
<SMILES>
C=C(Br)COc1ccc(Br)c(C=O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
COC1C=COC2(C)Oc3c(C)c([O-])c4c(c3C2=O)C(=O)C([NH+]2CCC(C3CCCN(c5c(F)cn6c(=O)c(C(=O)[O-])cc(C7CC7)c6c5C)C3)C2)=C(NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C)C4=O
<BRICS>
[MASK]
<ANSWER>
[15*]C1CC1 [1*]C(C)=O [3*]O[3*] [16*]c1c(F)cn2c(=O)c([16*])cc([16*])c2c1C [5*]N1CCCC(C2CC[NH+](C3=C4NC(=O)C(C)=CC=CC(C... |
<CANONICAL>
C[NH2+]C(CCC1CCCCC1)c1ccc2c(c1)CCC2
<RANDOMIZED>
C1(CCC([NH2+]C)c2cc3c(cc2)CCC3)CCCCC1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.