ACE-Mol
Collection
Adaptive Chemical Embedding Model • 4 items • Updated
text stringlengths 42 453 |
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is cationic quaternary present | 1.0000 | C[NH2+][C@H](CC(C)C)C(=O)N[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)([NH3+])[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O |
is cationic quaternary present | 1.0000 | C=CCN(CC=C)C(=O)C[n+]1ccc(C(N)=O)cc1 |
is cationic quaternary present | 1.0000 | CC([NH3+])C(=O)[N-]CC#N |
is cationic quaternary present | 1.0000 | [NH3+][C@@H](Cc1ccc(O)c(O)c1)C(=O)[O-] |
is cationic quaternary present | 1.0000 | CC[N+](CC)(CC(=O)Nc1c(C)cccc1C)Cc1ccccc1.O=C([O-])c1ccccc1 |
is cationic quaternary present | 1.0000 | COc1c(C)cc(C[C@H]([NH3+])C(=O)[O-])cc1O |
is cationic quaternary present | 1.0000 | O=C([O-])C1[NH2+]CC2OC21 |
is cationic quaternary present | 1.0000 | O=[N+]([O-])C1=Cc2ccc3ccc4cccc5cc1c2c3c45 |
is cationic quaternary present | 1.0000 | CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(=O)O |
is cationic quaternary present | 1.0000 | C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 |
is cationic quaternary present | 1.0000 | CC1=CCCC2C1(C)CCC(C)C2(C)CC/C(C)=C/Cn1c[n+](C)c2c(N)ncnc21.[Cl-] |
is cationic quaternary present | 1.0000 | CC(C)([NH3+])C(N)C(=O)[O-] |
is cationic quaternary present | 1.0000 | CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)C[NH2+]Cc4cccc(C(F)(F)F)c4)cc13)N(C)S(=O)(=O)CC2 |
is cationic quaternary present | 1.0000 | [NH3+][C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-] |
is cationic quaternary present | 1.0000 | [NH3+][C@@H](Cc1c[nH]c2c(Cl)c(Cl)ccc12)C(=O)[O-] |
is cationic quaternary present | 1.0000 | CC[N+]1(C)CCC(O)(C=Cc2ccc(Cl)c(Cl)c2)C(C(=O)C=Cc2ccc(Cl)c(Cl)c2)C1.[Br-] |
is cationic quaternary present | 1.0000 | CN/C(=C\[N+](=O)[O-])[NH2+]CCSCc1csc(C[NH+](C)C)n1 |
is cationic quaternary present | 1.0000 | Cc1c(N)nc([C@H](CC(N)=O)NC[C@H]([NH3+])C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)[C@H](C)C(=O)N[C@H](C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1cnc[nH]1 |
is cationic quaternary present | 1.0000 | C[C@@H](CO)NC(=O)CC[C@H]([NH3+])C(=O)[O-] |
is cationic quaternary present | 1.0000 | [NH3+]C[C@H]([NH3+])C(=O)[O-] |
is cationic quaternary present | 1.0000 | CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[N+](C)(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O |
is cationic quaternary present | 1.0000 | CN(C)c1cc[n+](CCC(=O)Nc2cccc([N+](=O)[O-])c2N)cc1.[Cl-] |
is cationic quaternary present | 1.0000 | Cc1cccc(NC(=O)C(=NN)C(c2cnc3ccc([N+](=O)[O-])cc3n2)[N+](=O)[O-])c1C |
is cationic quaternary present | 1.0000 | N#CC1(OC(=O)[C@H]2C[C@]3(C[NH2+]2)C(=O)Nc2ccccc23)CCCCC1 |
is cationic quaternary present | 1.0000 | Cc1cc2c(cc1C)[n+](C)cn2CC(O)COCc1ccccc1 |
is cationic quaternary present | 1.0000 | CC(=O)c1ccc(NC(=O)C(Cc2ccccn2)=NNC(=O)C[N+](C)(C)C)cc1.[Cl-] |
is cationic quaternary present | 1.0000 | COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)[NH+]2C |
is cationic quaternary present | 1.0000 | C[N+](C)(C)C(CSSCC(C(O)=[OH+])[N+](C)(C)C)C(=O)[O-] |
is cationic quaternary present | 1.0000 | CCn1cc[n+](C)c1C.F[B-](F)(F)F |
is cationic quaternary present | 1.0000 | [NH3+]Cc1cc(COP(=O)([O-])OP(=O)([O-])[O-])co1 |
is cationic quaternary present | 1.0000 | O=C([O-])C1CC(O)C[NH2+]1 |
is cationic quaternary present | 1.0000 | CCCC(=O)C(CC)C(CCC(=O)N(Cc1ccccc1)Cc1ccccc1)=NNC(=O)C[N+](C)(C)C.[Cl-] |
is cationic quaternary present | 1.0000 | O=[N+]([O-])c1cccc(-c2c[n+]3c(n2-c2ccccc2)SCC3)c1.[Br-] |
is cationic quaternary present | 1.0000 | COc1ccc(OC)c(N2CC(O)(c3ccccc3)[N+]3=C2SCCC3)c1.[Br-] |
is cationic quaternary present | 1.0000 | O=C(C[n+]1ccccc1)Nc1ccccc1Br.[Cl-] |
is cationic quaternary present | 1.0000 | COP(=O)([O-])OC.Cn1cc[n+](C)c1 |
is cationic quaternary present | 1.0000 | COc1ccc(NC(=S)NCCCCCC(=O)C[N+](=O)[O-])cc1 |
is cationic quaternary present | 1.0000 | CCOC(=O)c1ccc[n+](CC(=O)c2ccc(NC(=O)c3ccccc3)cc2)c1.[Br-] |
is cationic quaternary present | 1.0000 | [NH3+][C@H](COP(=O)([O-])[O-])C(=O)[O-] |
is cationic quaternary present | 1.0000 | C[N+]1(CC(=O)Nc2cccc(C(F)(F)F)c2)CCN(C(=O)/C=C/c2ccc(F)cc2)CC1.[Cl-] |
is cationic quaternary present | 1.0000 | O=C([O-])C1CC2C[NH+]1C2 |
is cationic quaternary present | 1.0000 | NC=[NH+]Cc1nn[n-]n1 |
is cationic quaternary present | 1.0000 | CC(=NNC(=O)C[N+](C)(C)C)c1sc(-c2cccnc2)nc1C.[Cl-] |
is cationic quaternary present | 1.0000 | CC([NH3+])c1cc(=O)o[cH-]1 |
is cationic quaternary present | 1.0000 | C[n+]1c(-c2ccc(C=NNc3n[nH]c(=S)n3N=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)cn2ccccc21 |
is cationic quaternary present | 1.0000 | NC(=O)C[N+]1(CC#CC(O)(c2ccccc2)c2ccccc2)CCCC1.[I-] |
is cationic quaternary present | 1.0000 | COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3[N+](C)(C)CC2)CC[N+]1(C)C |
is cationic quaternary present | 1.0000 | COc1ccc(OC)c(N2CC(O)(c3cccs3)[N+]3=C2SCCC3)c1.[Br-] |
is cationic quaternary present | 1.0000 | CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCc3ccc(C[N+]45CCN(CC4)CC5)cc3)cc2)[C@H]1O |
is cationic quaternary present | 1.0000 | O=C(Cn1c2[n+](c3ccc(C(F)(F)F)cc31)CCCCC2)c1cccc([N+](=O)[O-])c1.[Br-] |
is cationic quaternary present | 0.0000 | Cc1cc(=O)n2c([nH]c3ccccc32)c1C(=O)O |
is cationic quaternary present | 0.0000 | Nc1ccccc1Nc1cc(-c2ccccc2)nn1-c1ccccc1 |
is cationic quaternary present | 0.0000 | CCOC(=O)c1[nH]c2c(c1C)C(=O)CC(c1ccc(OC)c(OC)c1)C2 |
is cationic quaternary present | 0.0000 | CC(C)OC(=O)COc1ccc2c(-c3cccc([N+](=O)[O-])c3)cc(=O)oc2c1 |
is cationic quaternary present | 0.0000 | CC(=O)C(=O)C1OC1C |
is cationic quaternary present | 0.0000 | CC(C(=O)[O-])[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
is cationic quaternary present | 0.0000 | CCC(=O)CC#CC#N |
is cationic quaternary present | 0.0000 | Oc1cc2c(O)c(-c3sc4ccccc4c3O)sc2c(O)c1O |
is cationic quaternary present | 0.0000 | CC(O)NCC(C)(C)O |
is cationic quaternary present | 0.0000 | C(=Cc1ccccc1)C=NCCCCCCN=CC=Cc1ccccc1 |
is cationic quaternary present | 0.0000 | CCN(CC(=O)NCCc1ccccc1)S(=O)(=O)c1ccc(Br)cc1 |
is cationic quaternary present | 0.0000 | Cn1c(=N)n(CC(O)c2cccc3ccccc23)c2ccccc21 |
is cationic quaternary present | 0.0000 | O=C(c1ccc2snnc2c1)N1CCN(c2ccccn2)CC1 |
is cationic quaternary present | 0.0000 | CC1COC2CC2(O)C1 |
is cationic quaternary present | 0.0000 | Cc1cccc(OP(=O)(Oc2cccc(C)c2)OC(c2ccccc2)C(F)(F)F)c1 |
is cationic quaternary present | 0.0000 | Cc1ccc(/C=N/n2c(-c3cccnc3)n[nH]c2=S)s1 |
is cationic quaternary present | 0.0000 | NC(=S)NN=C1c2ccccc2-c2ccccc21 |
is cationic quaternary present | 0.0000 | C1CC2CCC1CC2 |
is cationic quaternary present | 0.0000 | CCc1nc(N)c(C#N)c(-c2cccc3ccccc23)c1C |
is cationic quaternary present | 0.0000 | CC(C)=CC(=O)OCc1csc(CC(=O)Nc2ccccc2C)n1 |
is cationic quaternary present | 0.0000 | O=C1CNCC(CO)C1 |
is cationic quaternary present | 0.0000 | Nc1nc2cc3c(N)ncc(N)c3cc2c(N)c1N |
is cationic quaternary present | 0.0000 | CCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)[C@H](O)CCCCCCCCCCCCCCCCC |
is cationic quaternary present | 0.0000 | Cl.Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21 |
is cationic quaternary present | 0.0000 | O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1 |
is cationic quaternary present | 0.0000 | OCC1COC2CC2C1 |
is cationic quaternary present | 0.0000 | CC(=O)c1sc(C(=O)O)c(-c2ccco2)c1-c1ccco1 |
is cationic quaternary present | 0.0000 | COc1ccc(NC(=O)CCCn2c(=O)oc3ccccc32)cc1Cl |
is cationic quaternary present | 0.0000 | CC(C)Cn1c2c(c(O)c(C(=O)Nc3ccc(F)cc3)c1=O)CCCC2 |
is cationic quaternary present | 0.0000 | CSCCC(NC(=O)c1ccccc1)C(=O)OCC(=O)NCc1ccco1 |
is cationic quaternary present | 0.0000 | N=c1n(CCOc2ccccc2)c2ccccc2n1CCN1CCOCC1 |
is cationic quaternary present | 0.0000 | CC(=O)[C@]1(O)Cc2c([O-])c3c(c([O-])c2[C@@H](O[C@H]2C[C@H]([NH3+])[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O |
is cationic quaternary present | 0.0000 | O=C(Nc1ccc2oc(-c3ccncc3)nc2c1)c1cccs1 |
is cationic quaternary present | 0.0000 | COc1ccc(Br)cc1/C=N\n1c(C)nnc1C |
is cationic quaternary present | 0.0000 | COC(C)C(=O)N(C)C |
is cationic quaternary present | 0.0000 | Cc1onc(-c2c(F)cccc2Cl)c1C(=O)Nc1cccc(S(=O)(=O)NCc2ccco2)c1 |
is cationic quaternary present | 0.0000 | Cc1ccnc(SCCC(F)=C(F)F)n1 |
is cationic quaternary present | 0.0000 | C=CCN1C(=NC(=O)CCC(=O)O)SC2CS(=O)(=O)CC21 |
is cationic quaternary present | 0.0000 | Cc1ccc(C=CC(=O)c2sc(-n3nc(-c4ccccc4)cc3-c3ccccc3)nc2C)cc1 |
is cationic quaternary present | 0.0000 | O=C(Nc1ncccn1)c1ccc([N+](=O)[O-])o1 |
is cationic quaternary present | 0.0000 | O=C1CC(c2ccccc2)CC(=O)C1=CN1CCCC1 |
is cationic quaternary present | 0.0000 | CC/C=C\CCOC(=O)C(C)O |
is cationic quaternary present | 0.0000 | CC1CCC(C(C)C)C2=C1C(C#N)(C#N)C(C#N)(C#N)C(c1ccccc1)N2 |
is cationic quaternary present | 0.0000 | O=C(O[C@@H](C(=O)N1N=CC[C@H]1C(=O)NCc1cc(Cl)ccc1-n1cnnn1)c1ccc(F)cc1)c1ccccc1 |
is cationic quaternary present | 0.0000 | O=C(CC1SCCNC1=O)Nc1cccc(C(F)(F)F)c1 |
is cationic quaternary present | 0.0000 | Cc1nn2c3ccccc3nc2n(C)c1=O |
is cationic quaternary present | 0.0000 | Cc1nc2sc(C(c3ccccc3)N3CCOCC3)c(O)n2n1 |
is cationic quaternary present | 0.0000 | Cc1nc(SCCC(=O)O)c2cc(-c3ccccc3)sc2n1 |
is cationic quaternary present | 0.0000 | Clc1ccc(OCCCc2cccc(CCCOc3ccc(Cl)cc3)n2)cc1 |
is cationic quaternary present | 0.0000 | COCCn1nnnc1C(c1ccc(Cl)cc1)N1CCSCC1 |
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in Data Studio
ACE-Mol-Toxic
This collection is contains the synthetic toxicity dataset used in the 'Beyond Learning on Molecules by Weakly Supervising on Molecules'.
Cite
@article{prastalo2026learning,
title={Beyond Learning on Molecules by Weakly Supervising on Molecules},
author={Gordan Prastalo and Kevin Maik Jablonka},
journal={arXiv preprint arXiv:2602.04696},
year={2026}
}
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