text stringlengths 37 3.91k |
|---|
<SMILES>
O=C(NCc1cccc(-c2cc(F)c([O-])c(F)c2)c1)C1CCCN1S(=O)(=O)c1ccc(F)cc1
<RANDOM_SMILES>
c1(cc(ccc1)CNC(=O)C1N(S(=O)(c2ccc(cc2)F)=O)CCC1)-c1cc(F)c(c(F)c1)[O-] c1cc(ccc1F)S(=O)(N1CCCC1C(=O)NCc1cc(ccc1)-c1cc(F)c([O-])c(F)c1)=O O=S(c1ccc(F)cc1)(=O)N1CCCC1C(=O)NCc1cc(ccc1)-c1cc(F)c([O-])c(c1)F
<SELFIES>
[O][=C][Branch... |
<SMILES>
COc1ccc(C)c2c1NC(C#N)C2
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)CCN2
|
<CANONICAL>
CCOC(=O)Nc1cc(NC(C)C(=O)CN(C)c2ccc(OC)cc2)c([N+](=O)[O-])c(N)n1
<RANDOMIZED>
N(CC(=O)C(Nc1cc(nc(c1[N+]([O-])=O)N)NC(=O)OCC)C)(C)c1ccc(OC)cc1
|
<SMILES>
CC(C)c1ccccc1Oc1cccnc1C(N)=[NH2+]
<RANDOM_SMILES>
c1(Oc2c(C(N)=[NH2+])nccc2)c(cccc1)C(C)C NC(c1ncccc1Oc1ccccc1C(C)C)=[NH2+] c1(Oc2c(C(=[NH2+])N)nccc2)c(cccc1)C(C)C
<SELFIES>
[C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=NH2+1]
<BRICS... |
<SMILES>
Cc1cc([N+](=O)[O-])ccc1N1CCC(CCO)C1
<RANDOM_SMILES>
C(O)CC1CN(CC1)c1ccc(cc1C)[N+](=O)[O-] c1(ccc([N+](=O)[O-])cc1C)N1CCC(CCO)C1 Cc1c(N2CC(CC2)CCO)ccc(c1)[N+](=O)[O-]
<SELFIES>
[C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][N][C][C][C][Branch1][Ring2][C][C][O][C][Ring... |
<SMILES>
CCC(=O)N1CCC(NC(NCCCC[NH+]2CCOCC2)=[NH+]C)C1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C(NCCCC[NH+]1CCOCC1)NC1CCNC1
|
<SMILES>
CC(C)NC(=O)c1cc(NC(=O)C(C)[NH+]2CCC(C(=O)NC(C(=O)Nc3ccc(Br)c(C(=O)NC(C)C)c3)C(C)C)CC2)ccc1Cl
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CNC(=O)C1CC[NH+](CC(=O)Nc2ccccc2)CC1)Nc1ccccc1
|
<CANONICAL>
Cc1cc(C)c(N=P(Nc2ccccn2)(c2ccccc2)c2ccccc2)c(C)c1
<RANDOMIZED>
c1(N=P(c2ccccc2)(Nc2ncccc2)c2ccccc2)c(C)cc(cc1C)C
|
<SMILES>
O=C([O-])C1C[NH2+]C2CCSCC2C1
<SCAFFOLD>
[MASK]
<ANSWER>
C1C[NH2+]C2CCSCC2C1
|
<SMILES>
CCn1nc(C)cc1C([NH2+]C)c1cccc(Br)c1F
<BRICS>
[MASK]
<ANSWER>
[9*]n1nc(C)cc1[14*] [5*][NH2+]C [4*]C([8*])[8*] [16*]c1cccc(Br)c1F [8*]CC
|
<CANONICAL>
COc1ccc(Oc2ccnc(N(C)CCO)n2)cc1
<RANDOMIZED>
c1c(ccc(c1)Oc1ccnc(n1)N(CCO)C)OC
|
<SMILES>
CC1OB(O)c2cc(Cl)cc(CO)c21
<RANDOM_SMILES>
CC1OB(O)c2c1c(cc(c2)Cl)CO CC1OB(O)c2c1c(CO)cc(c2)Cl c12C(C)OB(O)c1cc(cc2CO)Cl
<SELFIES>
[C][C][O][B][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][Ring1][C][O][=C][Ring1][=Branch2][Ring1][=N]
<BRICS>
[16*]c1cc(Cl)cc2c1C(C)OB2O [8*]CO
<SCAFFOLD>
B1OCc2cc... |
<SMILES>
CCC1C(=O)NCCN1C(=O)C(C)S
<RANDOM_SMILES>
SC(C)C(=O)N1C(C(=O)NCC1)CC C(C1N(CCNC1=O)C(=O)C(C)S)C O=C(C(S)C)N1C(C(=O)NCC1)CC
<SELFIES>
[C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][C][C][S]
<BRICS>
[8*]CC [5*]N1CCNC(=O)C1[13*] [1*]C(=O)C(C)S
<SCAFFOLD>
O=C1CNCCN1
... |
<SMILES>
CNc1nc(Nc2ccc(F)c(C)c2)c2cc(C)sc2n1
<BRICS>
[MASK]
<ANSWER>
[5*]NC [14*]c1nc([14*])c2cc(C)sc2n1 [16*]c1ccc(F)c(C)c1 [5*]N[5*]
|
<SMILES>
CC(=O)c1ccc(NC(=O)NCC2CCOCC2)cc1
<RANDOM_SMILES>
c1c(C(C)=O)ccc(NC(NCC2CCOCC2)=O)c1 C1(CNC(Nc2ccc(cc2)C(C)=O)=O)CCOCC1 c1c(C(C)=O)ccc(c1)NC(=O)NCC1CCOCC1
<SELFIES>
[C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P]
<BRICS>
[6*]... |
<SMILES>
O=C(Nc1ccc(Cl)cn1)C1CCCc2ccccc21
<RANDOM_SMILES>
C1(c2c(CCC1)cccc2)C(Nc1ncc(cc1)Cl)=O Clc1cnc(cc1)NC(C1c2c(CCC1)cccc2)=O c1c(Cl)cnc(c1)NC(C1CCCc2ccccc12)=O
<SELFIES>
[O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch... |
<CANONICAL>
O=Cc1ccc(OC2CCCOC2)c(Cl)c1
<RANDOMIZED>
c1c(Cl)c(ccc1C=O)OC1COCCC1
|
<SMILES>
COC(C)CN(C)c1c(N)c[nH+]c2sc(C)nc12
<BRICS>
[MASK]
<ANSWER>
[4*]CC([4*])C [16*]c1c(N)c[nH+]c2sc(C)nc12 [3*]OC [5*]N([5*])C
|
<SMILES>
CCOC(=O)c1c(-c2ccc(Cl)cc2)csc1NC(=O)CCCCC(=O)Nc1scc(-c2ccc(Cl)cc2)c1C(=O)OCC
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCCCC(=O)Nc1cc(-c2ccccc2)cs1)Nc1cc(-c2ccccc2)cs1
|
<SMILES>
Cc1cc(C(=O)Nc2ccccc2F)ccc1NC(=O)C[NH+]1CCC(C(=O)Nc2c(C)cccc2C(=O)Nc2ccc(F)c(F)c2)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1cccc(C)c1[16*] [16*]c1ccc([16*])c(C)c1 [5*][NH+]1CCC([15*])CC1 [16*]c1ccc(F)c(F)c1 [5*]N[5*] [1*]C([6*])=O [16*]c1ccccc1F [1*]C(=O)C[4*]
|
<SMILES>
Nc1ccc(Oc2cccc(NC(=O)[O-])c2)cc1N
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)[O-] [3*]O[3*] [16*]c1cccc([16*])c1 [5*]N[5*] [16*]c1ccc(N)c(N)c1
|
<SMILES>
O=C(SCC1OC(O)C(SC(=O)c2ccccc2)C(SC(=O)c2ccccc2)C1SC(=O)c1ccccc1)c1ccccc1
<RANDOM_SMILES>
c1cccc(c1)C(SC1C(C(CSC(c2ccccc2)=O)OC(C1SC(c1ccccc1)=O)O)SC(c1ccccc1)=O)=O c1cccc(C(=O)SC2C(CSC(c3ccccc3)=O)OC(C(SC(c3ccccc3)=O)C2SC(c2ccccc2)=O)O)c1 c1(ccccc1)C(=O)SC1C(C(OC(CSC(=O)c2ccccc2)C1SC(=O)c1ccccc1)O)SC(c1ccccc... |
<SMILES>
O=C(NC1CCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(NC1CCCC1)c1ccc(CS(=O)(=O)N2CCOCC2)cc1
|
<SMILES>
Cc1ccc(C[NH2+]C(C)c2ccc(O)cc2F)o1
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc(C)o1 [16*]c1ccc(O)cc1F [4*]C[8*] [5*][NH2+][5*] [4*]C([8*])C
|
<SMILES>
COCCn1c(=NC(=O)CS(=O)(=O)CC(=O)N2CCCCCC2)sc2cc(C(=O)OC)ccc21
<BRICS>
[MASK]
<ANSWER>
[5*]N1CCCCCC1 [4*]CC[8*] [1*]C(=O)CS(=O)(=O)CC(=O)N=c1sc2cc([16*])ccc2n1[9*] [1*]C([6*])=O [3*]OC
|
<SMILES>
CCCCN(CCC[NH2+]C1CCCC1)c1ccccc1
<RANDOM_SMILES>
C(CC)CN(c1ccccc1)CCC[NH2+]C1CCCC1 C1CCCC1[NH2+]CCCN(CCCC)c1ccccc1 c1cccc(c1)N(CCCC)CCC[NH2+]C1CCCC1
<SELFIES>
[C][C][C][C][N][Branch1][N][C][C][C][NH2+1][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
<BRICS>
[15*]C1CCCC1 [4*]CCC[4*] [16... |
<SMILES>
CC[NH2+]C1CCC(CC)CC1C[NH+](C)C(C)C(C)(C)C
<RANDOM_SMILES>
C(C)(C)(C(C)[NH+](CC1C([NH2+]CC)CCC(C1)CC)C)C C(C)(C)(C(C)[NH+](CC1C([NH2+]CC)CCC(C1)CC)C)C C1(C[NH+](C(C(C)(C)C)C)C)C(CCC(C1)CC)[NH2+]CC
<SELFIES>
[C][C][NH2+1][C][C][C][C][Branch1][Ring1][C][C][C][C][Ring1][Branch2][C][NH1+1][Branch1][C][C][C][Bran... |
<SMILES>
CC(O)C(C(=O)N1CCOCC1)N(C(=O)C1CCCCC1)c1cc(C#CC(C)(C)C)sc1C(=O)[O-]
<RANDOM_SMILES>
CC(C)(C)C#Cc1sc(C([O-])=O)c(c1)N(C(=O)C1CCCCC1)C(C(C)O)C(N1CCOCC1)=O C1COCCN1C(=O)C(N(c1c(sc(c1)C#CC(C)(C)C)C([O-])=O)C(=O)C1CCCCC1)C(C)O O=C(C1CCCCC1)N(C(C(O)C)C(N1CCOCC1)=O)c1c(C(=O)[O-])sc(C#CC(C)(C)C)c1
<SELFIES>
[C][C][B... |
<SMILES>
COc1ccc(N2CCN(C([NH+]=C(C)Nc3ccccc3C)=[NH+]CCC(C)C)CC2(C)C)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
[NH+]=C([NH+]=CNc1ccccc1)N1CCN(c2ccccc2)CC1
|
<SMILES>
CC(=CC1CCC(C)CC1)[N+](=O)[O-]
<RANDOM_SMILES>
CC1CCC(C=C(C)[N+](=O)[O-])CC1 [O-][N+](C(C)=CC1CCC(C)CC1)=O [N+]([O-])(C(C)=CC1CCC(CC1)C)=O
<SELFIES>
[C][C][=Branch1][=N][=C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][N+1][=Branch1][C][=O][O-1]
<BRICS>
[7*]C[8*] [15*]C1CCC(C)CC1 [7*]C(C)[N+](=O)[O-]
... |
<SMILES>
CCOc1ccc(CCNC(=O)c2cc(Cl)ccc2NC(=O)C2=C(C)OCCS2)cc1
<RANDOM_SMILES>
c1(NC(C2=C(OCCS2)C)=O)c(cc(cc1)Cl)C(NCCc1ccc(cc1)OCC)=O CCOc1ccc(cc1)CCNC(=O)c1cc(ccc1NC(=O)C1SCCOC=1C)Cl C(Oc1ccc(cc1)CCNC(=O)c1cc(Cl)ccc1NC(C1=C(C)OCCS1)=O)C
<SELFIES>
[C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][N][C][=Branch1][C... |
<CANONICAL>
CCCCCOc1ccc(C2C(=C([O-])c3ccccc3OC)C(=O)C(=O)N2c2cc(C)cc(C)c2)cc1OC
<RANDOMIZED>
COc1cc(C2C(C(C(=O)N2c2cc(C)cc(C)c2)=O)=C(c2c(cccc2)OC)[O-])ccc1OCCCCC
|
<SMILES>
COc1ccc(Cn2ncc3cc(C=C4SC(N5CCCC(NC(=O)OC(C)(C)C)C5)=[NH+]C4=O)ccc32)c(C(F)(F)F)c1
<BRICS>
[MASK]
<ANSWER>
[7*]C1SC(N2CCCC([15*])C2)=[NH+]C1=O [16*]c1ccc([16*])c([16*])c1 [9*]n1ncc2cc([16*])ccc21 [3*]O[3*] [8*]C[8*] [5*]N[5*] [8*]C(F)(F)F [1*]C([1*])=O [4*]C(C)(C)C [3*]OC
|
<SMILES>
CC1CCCN(S(=O)(=O)CCCc2ccccc2)C1
<BRICS>
[MASK]
<ANSWER>
[8*]CCCS([12*])(=O)=O [16*]c1ccccc1 [5*]N1CCCC(C)C1
|
<CANONICAL>
CC=CCCCCCC[NH+](CCC)CCCCCC=CCC
<RANDOMIZED>
C(CCCCC=CC)C[NH+](CCCCCC=CCC)CCC
|
<SMILES>
O=C1OC(c2ccc(Cl)c(Cl)c2)=NC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1
<RANDOM_SMILES>
c1(ccc(cc1Cl)C1=NC(=Cc2oc(cc2)-c2ccc([N+]([O-])=O)cc2)C(=O)O1)Cl c1(ccc(cc1)-c1ccc(o1)C=C1N=C(c2cc(Cl)c(Cl)cc2)OC1=O)[N+]([O-])=O O1C(c2cc(Cl)c(Cl)cc2)=NC(=Cc2oc(cc2)-c2ccc(cc2)[N+]([O-])=O)C1=O
<SELFIES>
[O][=C][O][C][Branch1][#... |
<SMILES>
COc1cccc(NC(=O)CSc2ccccc2C(=O)OCCOc2ccccc2Cl)c1
<RANDOM_SMILES>
O=C(CSc1c(C(OCCOc2ccccc2Cl)=O)cccc1)Nc1cc(OC)ccc1 C(=O)(OCCOc1ccccc1Cl)c1c(SCC(=O)Nc2cc(ccc2)OC)cccc1 c1c(OCCOC(=O)c2c(SCC(=O)Nc3cc(OC)ccc3)cccc2)c(ccc1)Cl
<SELFIES>
[C][O][C][=C][C][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][S][C][=C]... |
<SMILES>
CC=C(C=CCC(F)F)Cc1ncccc1-c1cccc2ccnn12
<SCAFFOLD>
[MASK]
<ANSWER>
c1cncc(-c2cccc3ccnn23)c1
|
<SMILES>
CC1(CNS(=O)(=O)c2ccccc2N)CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=S(=O)(NCC1CC1)c1ccccc1
|
<SMILES>
O=[N+]([O-])c1cccc(C2CCCCC[NH2+]2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(C2CCCCC[NH2+]2)cc1
|
<SMILES>
CC(C)Cc1onc2ccc(CC(=O)[O-])cc12
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2nocc2c1
|
<SMILES>
Cc1ncccc1C(=O)Nc1nccc(Cl)n1
<BRICS>
[MASK]
<ANSWER>
[1*]C([6*])=O [5*]N[5*] [14*]c1nccc(Cl)n1 [16*]c1cccnc1C
|
<CANONICAL>
CC[NH2+]CC(C)(C)COCc1ccccc1Cl
<RANDOMIZED>
c1(c(cccc1)COCC(C)(C[NH2+]CC)C)Cl
|
<SMILES>
CCOc1ccc(-n2c(SCC(=O)NN=CC=Cc3ccccc3[N+](=O)[O-])nnc2-c2ccccc2)cc1
<BRICS>
[MASK]
<ANSWER>
[11*]S[11*] [4*]CC [3*]O[3*] [16*]c1ccc([16*])cc1 [9*]n1c([14*])nnc1[14*] [16*]c1ccccc1[N+](=O)[O-] [16*]c1ccccc1 [7*]C[8*] [4*]CC(=O)NN=CC[7*]
|
<SMILES>
N#CC(=Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1)C(=O)Nc1ccc(Cl)c(Cl)c1
<RANDOM_SMILES>
Clc1ccc(NC(C(=Cc2ccc(OCc3ccc(F)cc3)c(c2)Cl)C#N)=O)cc1Cl Clc1c(ccc(c1)C=C(C(=O)Nc1cc(Cl)c(cc1)Cl)C#N)OCc1ccc(cc1)F C(c1ccc(OCc2ccc(cc2)F)c(Cl)c1)=C(C#N)C(Nc1ccc(Cl)c(c1)Cl)=O
<SELFIES>
[N][#C][C][=Branch2][Ring1][N][=C][C][=C][C][=C][B... |
<CANONICAL>
CN(C)NC(=O)CCCc1ccc2c(c1)ncn2C
<RANDOMIZED>
c1c2c(cc(c1)CCCC(NN(C)C)=O)ncn2C
|
<CANONICAL>
CCn1c(Sc2ccc(C(F)(F)F)nn2)nnc1-c1cccnc1
<RANDOMIZED>
c1(n(c(Sc2nnc(C(F)(F)F)cc2)nn1)CC)-c1cccnc1
|
<SMILES>
CC(CC#N)N(C)C(=O)N1CCCC1CC(=O)[O-]
<BRICS>
[MASK]
<ANSWER>
[4*]C(C)CC#N [5*]N1CCCC1[13*] [8*]CC(=O)[O-] [5*]N([5*])C [1*]C([1*])=O
|
<SMILES>
CCCCCCOCc1cc(Cl)ccn1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccncc1
|
<SMILES>
CNc1cc(C(=O)Nc2cccc(Br)c2)cc(Cl)n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccncc1
|
<SMILES>
CC(Cc1ccco1)[NH2+]CC(=O)Nc1c(Cl)cccc1Cl
<RANDOM_SMILES>
c1(cccc(Cl)c1NC(C[NH2+]C(Cc1ccco1)C)=O)Cl o1cccc1CC([NH2+]CC(Nc1c(Cl)cccc1Cl)=O)C c1ccc(c(c1Cl)NC(=O)C[NH2+]C(C)Cc1ccco1)Cl
<SELFIES>
[C][C][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][NH2+1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][... |
<SMILES>
COc1ccccc1CC(C)N1CC(C)[NH2+]CC1C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(CCN2CC[NH2+]CC2)cc1
|
<SMILES>
CCCC1SCC(C(=O)[O-])N1C(=O)C1CCC([NH3+])CC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(C1CCCCC1)N1CCSC1
|
<SMILES>
Cc1ccc(C(=O)Nc2ccc(F)cc2C)cc1NC(=O)C[NH+]1CCC(C(=O)NC(C(=O)Nc2ccccc2C(=O)Nc2cc(F)ccc2F)C(C)C)CC1
<RANDOM_SMILES>
C1CC(C(=O)NC(C(C)C)C(=O)Nc2c(C(=O)Nc3cc(ccc3F)F)cccc2)CC[NH+]1CC(=O)Nc1cc(C(Nc2c(C)cc(F)cc2)=O)ccc1C c1(C)cc(F)ccc1NC(c1ccc(C)c(NC(=O)C[NH+]2CCC(C(NC(C(Nc3ccccc3C(Nc3cc(ccc3F)F)=O)=O)C(C)C)=O)CC2)... |
<SMILES>
Cn1cncc1C[NH+](C)C1CCC([NH3+])CC1
<RANDOM_SMILES>
C1C(CCC([NH3+])C1)[NH+](Cc1cncn1C)C C1C([NH+](Cc2n(C)cnc2)C)CCC([NH3+])C1 c1c(C[NH+](C)C2CCC(CC2)[NH3+])n(cn1)C
<SELFIES>
[C][N][C][=N][C][=C][Ring1][Branch1][C][NH1+1][Branch1][C][C][C][C][C][C][Branch1][C][NH3+1][C][C][Ring1][#Branch1]
<BRICS>
[5*][NH+]([... |
<CANONICAL>
C=CC(C=C(CC(CC)CCCC)C(=O)[O-])C(=O)[O-]
<RANDOMIZED>
C(C)CCC(CC(=CC(C=C)C([O-])=O)C([O-])=O)CC
|
<SMILES>
COc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
|
<CANONICAL>
C[NH2+]C1(CN)CCCCC1OC
<RANDOMIZED>
C[NH2+]C1(CCCCC1OC)CN
|
<SMILES>
O=C1NC2(CCOCC2)C(=O)N1C1CCCOc2ccccc21
<RANDOM_SMILES>
N1(C2CCCOc3ccccc32)C(C2(NC1=O)CCOCC2)=O c12c(C(CCCO2)N2C(C3(CCOCC3)NC2=O)=O)cccc1 C1(=O)N(C(C2(CCOCC2)N1)=O)C1c2ccccc2OCCC1
<SELFIES>
[O][=C][N][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][C][C][C][O][C][=C][C... |
<SMILES>
Nc1cccc(SC2SCC(O)C(O)C2O)c1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(SC2CCCCS2)cc1
|
<CANONICAL>
CCc1cccc2c(CCNC(NCCc3sc(C)nc3C)=[NH+]C)c[nH]c12
<RANDOMIZED>
C(NC(NCCc1sc(nc1C)C)=[NH+]C)Cc1c[nH]c2c1cccc2CC
|
<SMILES>
CNC(=O)C(CCCCNC(=O)C1CSSC1)n1c([O-])c2cc(NC(C)C)c3c4c2c(c(=NC(C)C)cc-4c(=O)n(C(CCCCNC(=O)C2CSSC2)C(=O)NC)c3=O)c1=O
<BRICS>
[MASK]
<ANSWER>
[5*]NC [15*]C1CSSC1 [9*]n1c([O-])c2cc([16*])c3c4c2c(c(=NC(C)C)cc-4c(=O)n([9*])c3=O)c1=O [4*]C(C)C [5*]N[5*] [1*]C(=O)C([8*])CCCC[4*] [1*]C([6*])=O
|
<SMILES>
O=C(Nc1ccncc1F)NC1CCCCC1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccncc1)NC1CCCCC1
|
<CANONICAL>
CCC(C)(C)NC(=O)NC1c2cc(C#N)ccc2OC(COC)(COC)C1O
<RANDOMIZED>
c1(ccc2OC(COC)(C(C(NC(=O)NC(C)(CC)C)c2c1)O)COC)C#N
|
<SMILES>
CCCCC(CNC(=O)OC(C)(C)C)[NH2+]C1CCC[NH+](C)CC1
<BRICS>
[MASK]
<ANSWER>
[4*]CC([4*])CCCC [3*]O[3*] [5*]N[5*] [15*]C1CCC[NH+](C)CC1 [5*][NH2+][5*] [1*]C([1*])=O [4*]C(C)(C)C
|
<SMILES>
CC[NH2+]C(C)CC(=O)Cc1c(Br)c(CC)nn1C
<RANDOM_SMILES>
Brc1c(CC(CC(C)[NH2+]CC)=O)n(nc1CC)C C(c1nn(c(c1Br)CC(CC(C)[NH2+]CC)=O)C)C n1c(CC)c(c(n1C)CC(CC(C)[NH2+]CC)=O)Br
<SELFIES>
[C][C][NH2+1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][Br][C][Branch1][Ring1][C][C][=N][N][Ring1][Branch2][C]
<... |
<CANONICAL>
O=C(Cc1ccc(NC(=O)C2CCCN(C(=O)C3CC3)C2)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1
<RANDOMIZED>
C1C(C(N2CCCC(C2)C(Nc2ccc(CC(Nc3ccc(cc3)C(=O)N3CCOCC3)=O)cc2)=O)=O)C1
|
<SMILES>
CC(C)c1ccc(N)c(C(=O)OCC(=O)N2CCCCCCC2)c1
<RANDOM_SMILES>
C1CCCCCCN1C(=O)COC(=O)c1c(N)ccc(C(C)C)c1 C(=O)(OCC(=O)N1CCCCCCC1)c1cc(ccc1N)C(C)C C1CCCN(C(=O)COC(=O)c2c(N)ccc(c2)C(C)C)CCC1
<SELFIES>
[C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][=Branch1... |
<CANONICAL>
O=S(=O)(c1ccccc1)c1cn(-c2ccccc2)c2c1C=C(N1CC[NH2+]CC1)[NH2+]C2
<RANDOMIZED>
S(c1ccccc1)(c1c2c(n(-c3ccccc3)c1)C[NH2+]C(=C2)N1CC[NH2+]CC1)(=O)=O
|
<SMILES>
Cc1c(C(=O)N(CCO)C2CC2)cnn1-c1ccccc1F
<RANDOM_SMILES>
c1cc(c(F)cc1)-n1ncc(c1C)C(N(CCO)C1CC1)=O C(N(C(=O)c1c(C)n(-c2ccccc2F)nc1)C1CC1)CO OCCN(C(=O)c1cnn(-c2c(F)cccc2)c1C)C1CC1
<SELFIES>
[C][C][=C][Branch1][S][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][C][=N][N][Ring1][=C][C][=C][C]... |
<CANONICAL>
CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCC(C)C
<RANDOMIZED>
C(C)CCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC(C)C
|
<SMILES>
CCOCCc1nc(CC)c(C[NH2+]C)s1
<BRICS>
[MASK]
<ANSWER>
[14*]c1nc([14*])c([14*])s1 [5*][NH2+]C [4*]CC[8*] [4*]CC [3*]O[3*] [4*]C[8*] [8*]CC
|
<CANONICAL>
CC12CN(C(=O)Nc3nc4ccccn4n3)CC1C1CCC2C1
<RANDOMIZED>
C1C2(C(C3CC2CC3)CN1C(=O)Nc1nc2n(cccc2)n1)C
|
<CANONICAL>
O=CCCC1CCC(c2ccc(C#Cc3ccc(C4CCC(CCC=O)CC4)cc3)cc2)CC1
<RANDOMIZED>
C1CC(c2ccc(C#Cc3ccc(cc3)C3CCC(CCC=O)CC3)cc2)CCC1CCC=O
|
<SMILES>
Nc1ccc(N2CCNC(=O)CC2)c2ncccc12
<RANDOM_SMILES>
c1nc2c(cc1)c(N)ccc2N1CCNC(=O)CC1 c1ccnc2c(N3CCC(=O)NCC3)ccc(c21)N c1c2c(c(ccc2N)N2CCC(=O)NCC2)ncc1
<SELFIES>
[N][C][=C][C][=C][Branch1][=N][N][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=N][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1]
<BRICS>
[5*... |
<CANONICAL>
C[NH2+]CC(O)c1ccc(N2CCOCC2)cc1
<RANDOMIZED>
C(O)(c1ccc(N2CCOCC2)cc1)C[NH2+]C
|
<SMILES>
CCCOC(=O)c1ccc(NC(=O)Cc2csc(NS(=O)(=O)c3ccccc3)n2)cc1
<BRICS>
[MASK]
<ANSWER>
[14*]c1csc([14*])n1 [1*]C(=O)C[8*] [16*]c1ccc([16*])cc1 [3*]O[3*] [12*]S(=O)(=O)c1ccccc1 [5*]N[5*] [4*]CCC [1*]C([6*])=O
|
<SMILES>
CCOc1ccccc1NC(=O)c1ccccc1NC(C)=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(Nc1ccccc1)c1ccccc1
|
<SMILES>
CCC(COC)[NH2+]C(C)(CC)c1nccs1
<RANDOM_SMILES>
c1sc(C(CC)([NH2+]C(COC)CC)C)nc1 c1nc(C(C)([NH2+]C(CC)COC)CC)sc1 n1c(C(CC)([NH2+]C(COC)CC)C)scc1
<SELFIES>
[C][C][C][Branch1][Ring2][C][O][C][NH2+1][C][Branch1][C][C][Branch1][Ring1][C][C][C][=N][C][=C][S][Ring1][Branch1]
<BRICS>
[4*]CC([4*])CC [14*]c1nccs1 [5*]... |
<SMILES>
O=C(OCc1ccccc1)OC1[NH2+]CC2CCCC21
<BRICS>
[MASK]
<ANSWER>
[3*]O[3*] [13*]C1[NH2+]CC2CCCC21 [4*]C[8*] [16*]c1ccccc1 [1*]C([1*])=O
|
<CANONICAL>
CCC(c1nc2ccccc2c(=O)n1-c1ccc(C)cc1)N(Cc1ccco1)C(=O)c1ccc2ccccc2c1
<RANDOMIZED>
c1cc2c(cccc2)cc1C(=O)N(Cc1ccco1)C(CC)c1n(-c2ccc(cc2)C)c(=O)c2c(n1)cccc2
|
<SMILES>
CCNC(=[NH+]Cc1ccc(OCc2ccccn2)cc1)N1CCN(C(=O)c2ccco2)CC1
<BRICS>
[MASK]
<ANSWER>
[5*]NC(=[NH+]C[8*])N1CCN([5*])CC1 [14*]c1ccco1 [4*]CC [3*]O[3*] [14*]c1ccccn1 [16*]c1ccc([16*])cc1 [4*]C[8*] [1*]C([6*])=O
|
<SMILES>
CCOC(=O)C1=C(NC(=O)c2ccccc2)SC(=Cc2cc(Br)c(OCc3ccc(Cl)cc3)c(Br)c2)C1=O
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1C=C(NC(=O)c2ccccc2)SC1=Cc1ccc(OCc2ccccc2)cc1
|
<SMILES>
C=CCC(C(C)=CN(C(=O)OC(C)(C)C)c1ccc(OC)cc1)c1ccccc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])cc1 [3*]O[3*] [16*]c1ccccc1 [5*]N([5*])C=C(C)C([8*])CC=C [1*]C([1*])=O [4*]C(C)(C)C [3*]OC
|
<SMILES>
COc1cc(CC=O)ccc1OCCC[NH+]1CCC(c2onc3cc(F)ccc23)CC1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [4*]CCC[4*] [5*][NH+]1CCC([15*])CC1 [3*]O[3*] [14*]c1onc2cc(F)ccc12 [8*]CC=O [3*]OC
|
<CANONICAL>
CCOc1ccc(C(=O)NCCN(C)c2ccc(OC)cc2)cc1OCC
<RANDOMIZED>
C(C)Oc1cc(C(NCCN(c2ccc(OC)cc2)C)=O)ccc1OCC
|
<SMILES>
CC(C)(CCC(=O)[O-])NC(=O)c1ccc(=O)[nH]n1
<BRICS>
[MASK]
<ANSWER>
[5*]N[5*] [1*]C([6*])=O [14*]c1ccc(=O)[nH]n1 [4*]C(C)(C)CCC(=O)[O-]
|
<SMILES>
CC[NH2+]C(c1cc(Br)ccc1OC)c1sccc1OC
<RANDOM_SMILES>
O(C)c1ccc(Br)cc1C(c1sccc1OC)[NH2+]CC O(C)c1ccsc1C(c1c(OC)ccc(c1)Br)[NH2+]CC c1(C([NH2+]CC)c2c(ccc(Br)c2)OC)sccc1OC
<SELFIES>
[C][C][NH2+1][C][Branch1][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][S][C][=C][C][=Ring1][Branch1][O][C]
<B... |
<SMILES>
[C-]#[N+]C1(CCCCS(=O)(=O)[O-])CCc2ccccc21
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc2c(c1)CCC2
|
<SMILES>
CCc1cc(=O)c2cc(NC(=O)C3CCCC(F)(F)C3)ccc2[nH]1
<RANDOM_SMILES>
c1cc2[nH]c(CC)cc(=O)c2cc1NC(C1CC(F)(CCC1)F)=O C1C(C(=O)Nc2cc3c([nH]c(cc3=O)CC)cc2)CCCC1(F)F C1CCC(C(=O)Nc2cc3c(cc2)[nH]c(cc3=O)CC)CC1(F)F
<SELFIES>
[C][C][C][=C][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C]... |
<SMILES>
Cc1nc(CNC(=O)c2ccc(Cn3ccnc3)o2)nc2c1CCCC2
<BRICS>
[MASK]
<ANSWER>
[14*]c1ccc([14*])o1 [9*]n1ccnc1 [8*]C[8*] [5*]N[5*] [4*]C[8*] [1*]C([6*])=O [14*]c1nc(C)c2c(n1)CCCC2
|
<CANONICAL>
Cc1nc(-c2ccc3c(c2)N(CC(=O)OC2CCC(C(C)(C)C)CC2)C(=O)CO3)cs1
<RANDOMIZED>
c1sc(nc1-c1ccc2OCC(N(c2c1)CC(OC1CCC(CC1)C(C)(C)C)=O)=O)C
|
<SMILES>
CC1(C)CC(=O)c2c(nc3c(c2-c2cccc([N+](=O)[O-])c2)C(=O)CC(C)(C)C3)C1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C1CCCc2nc3c(c(-c4ccccc4)c21)C(=O)CCC3
|
<SMILES>
CCN(CC)c1ccc2nnc(CCC(=O)NCC[NH+]3CCOCC3)n2n1
<SCAFFOLD>
[MASK]
<ANSWER>
O=C(CCc1nnc2cccnn12)NCC[NH+]1CCOCC1
|
<SMILES>
CCCC(C(=O)OCC)C(=O)c1ccc2nccnc2c1
<BRICS>
[MASK]
<ANSWER>
[1*]C(=O)C(CCC)C([6*])=O [4*]CC [3*]O[3*] [16*]c1ccc2nccnc2c1
|
<SMILES>
COc1ccc(-c2n[nH]n3c2nc(=O)c2ccc(C(=O)NCc4ccc(OC)c(OC)c4)cc23)cc1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc([16*])c([16*])c1 [16*]c1ccc([16*])cc1 [14*]c1n[nH]n2c1nc(=O)c1ccc([16*])cc12 [5*]N[5*] [4*]C[8*] [1*]C([6*])=O [3*]OC
|
<SMILES>
COc1cccc(C(=O)[O-])c1C[NH+](C)C
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccccc1
|
<SMILES>
C=CCn1c(=O)n(CC=C)c(=O)n(CC(=O)Nc2ccccc2I)c1=O
<RANDOM_SMILES>
O=c1n(c(n(c(=O)n1CC=C)CC(Nc1c(I)cccc1)=O)=O)CC=C n1(c(n(CC(=O)Nc2c(cccc2)I)c(=O)n(c1=O)CC=C)=O)CC=C O=c1n(c(=O)n(CC=C)c(=O)n1CC(Nc1c(I)cccc1)=O)CC=C
<SELFIES>
[C][=C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][N][... |
<SMILES>
CCCc1nc([O-])c(-c2ccc(C)cc2)c(=O)[nH]1
<BRICS>
[MASK]
<ANSWER>
[16*]c1ccc(C)cc1 [14*]c1nc([O-])c([16*])c(=O)[nH]1 [8*]CCC
|
<SMILES>
c1ccc(-c2cc3c(cc2-c2ccccc2)C(N(c2ccccc2)c2ccccc2)c2ccccc2C3N(c2ccccc2)c2ccccc2)cc1
<SCAFFOLD>
[MASK]
<ANSWER>
c1ccc(-c2cc3c(cc2-c2ccccc2)C(N(c2ccccc2)c2ccccc2)c2ccccc2C3N(c2ccccc2)c2ccccc2)cc1
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.