sequence1
stringlengths 1
5.16k
⌀ | modality1
stringclasses 3
values | sequence2
stringlengths 1
5.07k
⌀ | modality2
stringclasses 5
values | sequence3
stringlengths 1
4.62k
⌀ | modality3
stringclasses 5
values | sequence4
stringlengths 1
4.13k
⌀ | modality4
stringclasses 4
values | sequence5
stringlengths 1
4.65k
⌀ | modality5
stringclasses 4
values |
|---|---|---|---|---|---|---|---|---|---|
[NH2+]1CCOCC1 | smiles | Cc1cc([NH+]=Nc2c([O-])ccc3ccccc23)c(cc1Cl)S(=O)(=O)[O-] | smiles | null | null | null | null | null | null |
CCOC(=O)C(CC1=C(C(=O)c2ccc(OC)cc2O1)c1ccc(OC)cc1)C1=C(C(=O)c2ccc(OC)cc2O1)c1ccc(OC)cc1 | smiles | C[C]OC(=O)C(CC1=C(C(=O)c2ccc(OC)cc2O1)c1ccc(OC)cc1)C1=C(C(=O)c2ccc(OC)cc2O1)c1ccc(OC)cc1 | smiles | null | null | null | null | null | null |
OC(C[NH+](CC(O)=O)CC(O)=O)C[NH+](CC(O)=O)CC(=O)[O-] | smiles | [O]C(=O)C[NH+](CC(O)C[NH+](CC(O)=O)CC(O)=O)CC(=O)[O-] | smiles | null | null | null | null | null | null |
[S+]1C2=C(SCCS2)SC1=C1SC2=C(CSSC2)S1 | smiles | [S+]1C2=C(S[C][C]S2)SC1=C1SC2=C([C]SS[C]2)S1 | smiles | null | null | null | null | null | null |
Nc1[nH+]cc(Br)cc1 | smiles | OC(=O)c1cc(ccc1O)S(=O)(=O)[O-] | smiles | null | null | null | null | null | null |
C[N+]1(C)c2cccc3cccc(c23)C1(C)O | smiles | FC(F)(F)S(=O)(=O)[O-] | smiles | null | null | null | null | null | null |
C[NH2+]c1ccccc1 | smiles | [C][N+]c1[c][c][c][c][c]1 | smiles | null | null | null | null | null | null |
FC(F)(F)S(=O)(=O)[O-] | smiles | C[N+]1=C(N(C=C1)c1ccccc1)P(=S)(c1ccccc1)c1ccccc1 | smiles | null | null | null | null | null | null |
COC1CC(C)C(OC)C2=CC(=O)C=C(NC(=O)C(=CC=CC(C)C(OC(=O)NC(=O)CBr)C(=CC(C)C1OC)C)C)C2=O | smiles | [C]O[C]1[C][C]([C])[C](O[C])C2=[C]C(=O)[C]=C([N]C(=O)C(=[C][C]=[C][C]([C])[C](OC(=O)[N]C(=O)[C]Br)C(=[C][C]([C])[C]1O[C])[C])[C])C2=O | smiles | null | null | null | null | null | null |
C1N2CN3CN1CN(C2)C3 | smiles | CC1(C)C2CCC(O)(C1C2)C(O)=O | smiles | null | null | null | null | null | null |
FC(F)(F)S(=O)(=O)[O-] | smiles | COC(=O)C([n+]1ccc(cc1)N(C)C)=C(C(=O)OC)C(=O)OC | smiles | null | null | null | null | null | null |
CN(C)C(=O)c1ccc(cc1)C(c1ccc(cc1)C(=O)N(C)C)(c1ccc(cc1)C(=O)N(C)C)c1ccc(cc1)C(=O)N(C)C | smiles | Oc1ccc(O)cc1 | smiles | null | null | null | null | null | null |
c1cnc2c(c1)ccc1cccnc21 | smiles | OC(=O)CC(C(CC(O)=O)C(O)=O)C(O)=O | smiles | null | null | null | null | null | null |
CN1CCN(CC1)C1=C(C=O)C(=NN1c1ccccc1)C | smiles | CN1[CH]CN(CC1)C1=C(C=O)C(=NN1c1ccccc1)C | smiles | null | null | null | null | null | null |
CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(CN1c2cc(C)c(C)cc2N=C2C(=O)NC(=O)N=C12)OC(=O)CCC | smiles | [C][C][C]C(=O)O[C][C](OC(=O)[C][C][C])[C](OC(=O)[C][C][C])[C]([C]N1c2[c]c([C])c([C])[c]c2N=C2C(=O)[N]C(=O)N=C12)OC(=O)[C][C][C] | smiles | null | null | null | null | null | null |
c1ccccc1 | smiles | Fc1ccc(cc1)N(NC(=O)C1CCCCC1)C=O | smiles | null | null | null | null | null | null |
OC1(c2ccccc2CCc2ccccc12)c1ccccc1c1ccccc1C1(O)c2ccccc2CCc2ccccc12 | smiles | Cc1ccncc1C | smiles | null | null | null | null | null | null |
Fc1ccc(CN2C(=O)C(=Cc3ccc(F)cc3)C=C2c2ccc(F)cc2)cc1 | smiles | Fc1ccc(CN2C(=O)C(=[C]c3ccc(F)cc3)C=C2c2ccc(F)cc2)cc1 | smiles | null | null | null | null | null | null |
OP(=O)([O-])OP(O)(=O)[O-] | smiles | [NH3+]c1c(CC)cccc1CC | smiles | null | null | null | null | null | null |
[nH+]1ccc2ccccc2c1 | smiles | [n+]1[c][c]c2[c][c][c][c]c2[c]1 | smiles | null | null | null | null | null | null |
CC1=C(SC=N1)C(=O)N(CC1=CC(=O)Nc2c(F)cccc12)c1cccc(Cl)c1 | smiles | [C]C1=C(S[C]=N1)C(=O)N([C]C1=[C]C(=O)[N]c2c(F)[c][c][c]c12)c1[c][c][c]c(Cl)[c]1 | smiles | null | null | null | null | null | null |
COC(C(C)O)C(C)(OC)C(OC)C(=O)NCc1ccc(Br)cc1 | smiles | [C]O[C]([C]([C])[O])C([C])(O[C])[C](O[C])C(=O)[N][C]c1[c][c]c(Br)[c][c]1 | smiles | null | null | null | null | null | null |
O=N(=O)N1C2C3N(C1C1N(C(C(N3N(=O)=O)N1N(=O)=O)N2N(=O)=O)N(=O)=O)N(=O)=O | smiles | CN1N=C(C(=C1N(=O)=O)N(=O)=O)N(=O)=O | smiles | null | null | null | null | null | null |
O=C([O-])CCCCCCC(=O)[O-] | smiles | NC(=[NH2+])c1cccc2cc3cccc(C(N)=[NH2+])c3cc12 | smiles | null | null | null | null | null | null |
O=C([O-])C=CC(=O)[O-] | smiles | C1CNC2=[NH+]CCCN2C1 | smiles | null | null | null | null | null | null |
COc1cc2CC(C)(O)C(C(C)=O)c3cc(OC)c(O)c(OC)c3c2c(OC)c1O | smiles | CS(=O)c1ccccc1 | smiles | null | null | null | null | null | null |
C1COCCOCCOCCOCCOCCO1 | smiles | [C][P+](c1[c][c][c][c][c]1)(c1[c][c][c][c][c]1)c1[c][c][c][c][c]1 | smiles | null | null | null | null | null | null |
COC(=O)C(C)NC(=O)C1C2CC(C=C2)C1C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OC | smiles | COC(=O)[C](C)NC(=O)C1C2CC(C=C2)C1C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)OC | smiles | null | null | null | null | null | null |
CC12CCC(C)(C(=O)N1)C(=O)N2 | smiles | [C]C12CCC(C)(C(=O)N1)C(=O)N2 | smiles | null | null | null | null | null | null |
C[n+]1ccc(cc1)c1nc2nc(nc3[N-]C(=Nc(n1)c23)c1cc[n+](C)cc1)c1cc[n+](C)cc1 | smiles | F[P-](F)(F)(F)(F)F | smiles | null | null | null | null | null | null |
COCC1OC(C#C)(C(O)C#C)C(OC)C(OC)C1OC | smiles | COCC1OC(C#C)(C([O])C#C)C(OC)C(OC)C1OC | smiles | null | null | null | null | null | null |
CC12CCC3C(CCc4cc(OCc5ccccc5)ccc34)C1CC(CC(=O)NCc1c[nH+]ccc1)C2=O | smiles | CC12CCC3C(CCc4cc(OCc5ccccc5)ccc34)C1CC(CC(=O)NCc1c[n+]ccc1)C2=O | smiles | null | null | null | null | null | null |
CCCC[N+](CCCC)(CCCC)CCCC | smiles | CCNC(=O)Nc1ccccc1NC(=O)NCC | smiles | null | null | null | null | null | null |
Nc1nc(N)nc(N)n1 | smiles | O=C1NC(=O)c2ccccc12 | smiles | null | null | null | null | null | null |
O=N(=O)C1=NN2C(=NN=C2N(=O)=O)[N-]1 | smiles | NN1C(=NN2C(=[NH+]N=C12)N)N | smiles | null | null | null | null | null | null |
O=S(=O)([O-])c1ccccc1 | smiles | Cc1[nH+]nc(cc1)c1ccccc1 | smiles | null | null | null | null | null | null |
CN1N(c2ccccc2)C(=O)C(=C1C)N=Cc1ccccc1O | smiles | CN1N(C(=O)C(=C1C)N=Cc1cc[c]cc1O)c1ccccc1 | smiles | null | null | null | null | null | null |
Cc1ccc(CNc2ccc(C)cc2Oc2ccccc2C=O)cc1 | smiles | Cc1[c]cc(CNc2c[c]c(C)cc2Oc2ccccc2C=O)cc1 | smiles | null | null | null | null | null | null |
NC1=C(C#N)C(c2ccccc2)C(C#N)(C#N)C(c2ccccc2)C1(C#N)C#N | smiles | [N]C1=C(C#N)[C](c2[c][c][c][c][c]2)C(C#N)(C#N)[C](c2[c][c][c][c][c]2)C1(C#N)C#N | smiles | null | null | null | null | null | null |
[nH+]1ccccc1c1nc(nc(n1)c1ccccn1)c1[nH+]cccc1 | smiles | F[P-](F)(F)(F)(F)F | smiles | null | null | null | null | null | null |
OC1(CCCC(O)(C1)C(F)(F)C(F)C(F)(F)F)C(F)(F)C(F)C(F)(F)F | smiles | OC1(CCCC(O)(C1)C(F)(F)[C](F)C(F)(F)F)C(F)(F)[C](F)C(F)(F)F | smiles | null | null | null | null | null | null |
O=C([O-])c1ccc(cc1)C(=O)C1C2CCC1C=C2 | smiles | [NH3+]C(C)C1CCCCC1 | smiles | null | null | null | null | null | null |
OC(=O)c1ccccc1O | smiles | OC(=O)C1=CN(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc2C1=O | smiles | null | null | null | null | null | null |
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OC | smiles | COc1ccc(nn1)[N-]S(=O)(=O)c1ccc(N)cc1 | smiles | null | null | null | null | null | null |
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