Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 items • Updated
Datasets:
smiles stringlengths 15 179 | inchikey stringlengths 14 14 | 220_692 stringclasses 3
values | 221_693 stringclasses 3
values | 231_703 stringclasses 3
values | 233_706 stringclasses 3
values | 234_707 stringclasses 3
values | 235_708 stringclasses 3
values | 238_712 stringclasses 3
values | 239_713 stringclasses 3
values | 240_714 stringclasses 3
values | 241_715 stringclasses 3
values | 242_716 stringclasses 3
values | 243_717 stringclasses 3
values | 244_718 stringclasses 3
values | 246_720 stringclasses 3
values | 247_721 stringclasses 3
values | 248_722 stringclasses 3
values | 249_724 stringclasses 3
values | 251_727 stringclasses 3
values | 260_738 stringclasses 3
values | 264_742 stringclasses 3
values | 265_743 stringclasses 3
values | 267_745 stringclasses 3
values | 268_746 stringclasses 3
values | 269_747 stringclasses 3
values | 270_748 stringclasses 3
values | 274_752 stringclasses 3
values | 275_754 stringclasses 3
values | 276_755 stringclasses 3
values | 277_756 stringclasses 3
values | 278_757 stringclasses 3
values | 279_758 stringclasses 3
values | 280_759 stringclasses 3
values | SMILES_original stringlengths 15 179 | SMILES_canonical stringlengths 15 179 | structure_key stringlengths 19 184 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 6.57k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC | LXNUZWHEMOKYNJ | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC | CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC | ["CCC(Sc1nc2nnc(C)c-2c(N)n1-c1cccc(Cl)c1)C(=O)NCCOC"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 5 | 1 | ||||||||||||||||||||||
CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3 | YMDMAOJFSHFBBN | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3 | CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3 | ["CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CCC(C)CC3"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 7 | 1 | |||||||||
COc1ccccc1/C=C/CN1CCCC(CO)(Cc2cccc(Cl)c2)C1 | VCCRFAZUYUPLNS | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccccc1/C=C/CN1CCCC(CO)(Cc2cccc(Cl)c2)C1 | COc1ccccc1/C=C/CN1CCCC(CO)(Cc2cccc(Cl)c2)C1 | ["COc1ccccc1/C=C/CN1CCCC(CO)(Cc2cccc(Cl)c2)C1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 13 | 1 | ||||||||
O=C1N=C(NN=Cc2cccnc2)SC1Cc1ccc(SC(F)F)cc1 | MDZXZLAUBVXCAV | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C1N=C(NN=Cc2cccnc2)SC1Cc1ccc(SC(F)F)cc1 | O=C1N=C(NN=Cc2cccnc2)SC1Cc1ccc(SC(F)F)cc1 | ["O=C1N=C(NN=Cc2cccnc2)SC1Cc1ccc(SC(F)F)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 15 | 1 | |||||||||||||||||||||||
COC(=O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1 | IZCMAOLFFOUIRG | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COC(=O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1 | COC(=O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1 | ["COC(=O)c1ccc(-c2ccc(CNCC(O)c3ccccc3)o2)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 19 | 1 | ||||||||||||||||||||
COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)SC(C)C2 | JZHUCHWPOHCVFK | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)SC(C)C2 | COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)SC(C)C2 | ["COCCn1c(SCC(=O)Nc2cc(Cl)ccc2OC)nc2c(c1=O)SC(C)C2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 23 | 1 | ||||||
CCOCCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NCC1CCCO1 | FHOSXOVQPWXXSG | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCOCCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NCC1CCCO1 | CCOCCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NCC1CCCO1 | ["CCOCCCNc1nc2nc3ccc(C)cn3c(=O)c2cc1C(=O)NCC1CCCO1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 34 | 1 | ||||||||||||||
CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1 | TZKNJFPPPUUFLR | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1 | CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1 | ["CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccco1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 37 | 1 | ||||||||
N#CC(C(=O)c1ccco1)c1ccccn1 | QSDNWEJECKQAQI | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | N#CC(C(=O)c1ccco1)c1ccccn1 | N#CC(C(=O)c1ccco1)c1ccccn1 | ["N#CC(C(=O)c1ccco1)c1ccccn1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 43 | 1 | |||||||||||||||||
CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1 | YIPJUFZGMOPEIF | 1.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1 | CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1 | ["CC(C)(C)c1ccc(C(=O)Nc2nnc(SCC(=O)NCC3CCCO3)s2)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 48 | 1 | |||||||||
COc1ccc(CNC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 | GHOSBDATJBJZOG | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccc(CNC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 | COc1ccc(CNC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1 | ["COc1ccc(CNC(=O)N(C)C[C@H]2OCc3ccccc3-c3c(n(C)c4ccccc34)C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 53 | 1 | |||||||
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1 | XXZIILLLBOPLBY | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1 | ["C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 55 | 1 | |||
COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)cc1 | GJVLYDQXVFQAHZ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)cc1 | COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)cc1 | ["COc1ccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)N(C)C)O[C@@H](CO)[C@@H]2O3)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 58 | 1 | |
CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2 | MAKKLZBPABPJBZ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2 | CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2 | ["CCCC(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(C(=O)C1CCCC1)[C@@H](C)CO2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 59 | 1 | |||
COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1 | JXWMWOXWMMUZLT | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1 | COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1 | ["COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 61 | 1 | ||||
CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O | FNAJZGJPYUNJBY | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O | CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O | ["CC(C)NC(=O)Nc1cccc2c1O[C@H](CN(C)C(=O)Nc1ccccc1)[C@@H](C)CN([C@H](C)CO)C2=O"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 73 | 1 | |||
CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@H](CO)[C@H]1O2 | AANFNNZNKVIOFO | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@H](CO)[C@H]1O2 | CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@H](CO)[C@H]1O2 | ["CN(C)CC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)NCc3cccc(F)c3)O[C@H](CO)[C@H]1O2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 79 | 1 | |||
COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1 | YCZDHCVCWSKGTE | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1 | COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1 | ["COc1ccccc1CNC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)CN(C)C)ccc3O[C@@H]2[C@H](CO)O1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 80 | 1 | ||
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccncc1 | QXBLKCOAOVMUQM | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccncc1 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccncc1 | ["C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@@H]1CN(C)Cc1ccncc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 89 | 1 | ||
CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C | OXVANDDYVOZFBN | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C | CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C | ["CO[C@@H]1CN(C)C(=O)c2cc(NC(=O)c3ccccc3)ccc2OC[C@H](C)N(C(=O)CN(C)C)C[C@@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 94 | 1 | ||||||||||||
CO[C@@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C)c1ccccc1 | ZXKFKEACMTVYCV | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CO[C@@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C)c1ccccc1 | CO[C@@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C)c1ccccc1 | ["CO[C@@H](C(=O)N(C)C[C@@H]1OCc2ccccc2-c2c(n(C)c3ccccc23)C(=O)N([C@H](C)CO)C[C@H]1C)c1ccccc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 97 | 1 | ||||||||||||||||||
O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 | VBSGUKREVIUPDG | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 | O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1 | ["O=C(N[C@H]1CC[C@H](CCNS(=O)(=O)c2ccc(Cl)cc2)O[C@@H]1CO)c1ccccn1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 101 | 1 | |
Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1 | YNLPQPKWJFYZTR | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1 | Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1 | ["Cc1ccc(-c2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@H](CN(C)S(C)(=O)=O)O3)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 103 | 1 | |||
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 | FGMBKJAJBFHUEJ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1 | ["C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#CCc3ccccc3)cnc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 104 | 1 | ||
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 | CDWYTZLAFHIRLQ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 | O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 | ["O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 111 | 1 | |
COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1 | CGYYYKYOQGTOJG | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1 | COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1 | ["COc1ccc(NC(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)Cc4ccccc4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 112 | 1 | ||||
COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCCCC1)O2 | LMEKMJWGWXFVOU | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCCCC1)O2 | COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCCCC1)O2 | ["COCC#Cc1cnc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)C1CCCCC1)O2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 115 | 1 | ||
O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl | FKDHCSBIQDWEMT | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl | O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl | ["O=C(C[C@H]1CC[C@@H](NC(=O)C2CCOCC2)[C@@H](CO)O1)NCc1ccccc1Cl"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 124 | 1 | |
Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 | YPRWBCIJAZDVIK | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 | Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1 | ["Cc1ccc(Sc2c([N+](=O)[O-])c(=O)n(C)c3ccccc23)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 127 | 1 | ||||||||
COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 | XDZGUUVZSOVFIF | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 | COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1 | ["COc1cccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)NCc3ccncc3)O[C@@H]2CO)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 129 | 1 | |
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 | VWRSVZSWDSMGOW | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 | O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1 | ["O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2ccncc2)O1)NCc1cccc(F)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 143 | 1 | |
O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 | JHFKDWZHMFMOKL | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | 1.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 | O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1 | ["O=C(NCC[C@@H]1CC[C@@H](NC(=O)c2cccnc2)[C@H](CO)O1)Nc1ccc(C(F)(F)F)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 144 | 1 | |||
CNC[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C | DOGJCEWMCMFHOH | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CNC[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C | CNC[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C | ["CNC[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 148 | 1 | |
COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccc3c(c2)OCO3)O[C@@H]1CO | RAMPQQLLROWEJQ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccc3c(c2)OCO3)O[C@@H]1CO | COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccc3c(c2)OCO3)O[C@@H]1CO | ["COc1ccccc1NC(=O)N[C@H]1CC[C@H](CCNC(=O)c2ccc3c(c2)OCO3)O[C@@H]1CO"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 152 | 1 | |
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 | UDLZIJJYMLYVSF | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 | C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1 | ["C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@@H]1CN(C)C(=O)C1CCCCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 153 | 1 | |||
COc1cccc(C(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)c1 | VJBZAAZOQSCECH | 0.0 | 1.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | COc1cccc(C(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)c1 | COc1cccc(C(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)c1 | ["COc1cccc(C(=O)ONC(=N)c2ccc([N+](=O)[O-])cc2)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 154 | 1 | |||||||||||||||||||||
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc2c1OCCCO2 | XBPVHNZVBFLVIV | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc2c1OCCCO2 | C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc2c1OCCCO2 | ["C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)Cc1cccc2c1OCCCO2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 162 | 1 | ||
Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(F)c1 | HAIPZRHDHJTYCR | 0.0 | 1.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(F)c1 | Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(F)c1 | ["Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)Nc1cccc(F)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 163 | 1 | ||||||||
COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 | PLPDORRRKBPITR | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 | COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21 | ["COc1ccccc1NC(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 164 | 1 | ||||||||||
O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2 | ZKMZGYJTUFHVCC | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2 | O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2 | ["O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCCCC2)O[C@H]1CO)c1ccc2c(c1)OCO2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 166 | 1 | ||
O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1 | GBPZFEGFFOATMH | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1 | O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1 | ["O=C(CSc1nnc(-c2ccccc2Cl)o1)N1CCCCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 167 | 1 | ||||||
c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1 | BVBAHXUGPUGMKJ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1 | c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1 | ["c1cncc(CNc2cccc(-c3nc4ccccc4[nH]3)c2)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 169 | 1 | ||||||||||
CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1 | WKKOBEPTXJLDBD | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1 | CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1 | ["CCCc1nc(SCC(=O)Nc2nc3c(s2)CCCC3)c2ccccc2n1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 176 | 1 | |||||||||
O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 | BHEWHBNGLCOXBN | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 | O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1 | ["O=C(C[C@@H]1C[C@@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@@H]2[C@H](CO)O1)NCc1ccc(Oc2ccccc2)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 178 | 1 | ||
Cc1cccc(CSc2ccc(-c3cccs3)nn2)c1 | VAYCVFPOMDYURN | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | Cc1cccc(CSc2ccc(-c3cccs3)nn2)c1 | Cc1cccc(CSc2ccc(-c3cccs3)nn2)c1 | ["Cc1cccc(CSc2ccc(-c3cccs3)nn2)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 187 | 1 | ||||||||||||||||||
CNC[C@H]1Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C | WSNJSIDVSXIFLT | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CNC[C@H]1Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C | CNC[C@H]1Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C | ["CNC[C@H]1Oc2ccc(N)cc2C(=O)N([C@@H](C)CO)C[C@@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 188 | 1 | |||
O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)c1cccnc1 | HOUMZMKGURXYQW | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)c1cccnc1 | O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)c1cccnc1 | ["O=C(Nc1ccc2c(c1)[C@H]1C[C@@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2)c1cccnc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 190 | 1 | ||
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 | UTNRSLHBUZLCKT | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1 | ["C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(C3=CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCOCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 196 | 1 | ||||||
O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO | AWOFXEOJWLHGJO | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO | O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO | ["O=C(Nc1cc(F)ccc1F)N[C@@H]1CC[C@H](CCNC(=O)c2cnccn2)O[C@H]1CO"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 202 | 1 | |
CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 | LEYGMNHWBOVNLD | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 | CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1 | ["CN(C)C(=O)C[C@@H]1C=C[C@H](NC(=O)Nc2cccc(F)c2)[C@@H](CO)O1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 204 | 1 | |||
COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 | GEARZFJDEYGDIT | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 | COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1 | ["COc1cccc(CN(C)C[C@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 208 | 1 | ||
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 | CDWYTZLAFHIRLQ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 | O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1 | ["O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(F)cc2)O1)NCC1CCCCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 209 | 1 | |
COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(Cc2ccccc2F)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1 | WUHLCXCEWBJVDE | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(Cc2ccccc2F)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1 | COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(Cc2ccccc2F)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1 | ["COc1cccc(S(=O)(=O)Nc2ccc3c(c2)OC[C@H](C)N(Cc2ccccc2F)C[C@@H](C)[C@@H](OC)CN(C)C3=O)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 214 | 1 | ||||||||||||||||||
COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)C4CC4)[C@@H]32)c1 | GXOJNSFKOZUWBX | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)C4CC4)[C@@H]32)c1 | COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)C4CC4)[C@@H]32)c1 | ["COc1cccc(-c2ccc3n(c2=O)C[C@H]2[C@H](CO)[C@@H](C(=O)N(C)C)N(C(=O)C4CC4)[C@@H]32)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 217 | 1 | |||||||
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCc2ccccc2C1 | RHYJRBPAXZYDBS | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCc2ccccc2C1 | O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCc2ccccc2C1 | ["O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@@H](CO)O1)N1CCc2ccccc2C1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 229 | 1 | |
CNC[C@H](CC1CCCCC1)NC[C@H](CO)NCCc1cccc(C(F)(F)F)c1 | QHEJTEZIIWTDPM | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CNC[C@H](CC1CCCCC1)NC[C@H](CO)NCCc1cccc(C(F)(F)F)c1 | CNC[C@H](CC1CCCCC1)NC[C@H](CO)NCCc1cccc(C(F)(F)F)c1 | ["CNC[C@H](CC1CCCCC1)NC[C@H](CO)NCCc1cccc(C(F)(F)F)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 234 | 1 | |||||||
CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C | RTCSRSPLRRSOHD | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C | CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C | ["CCC(=O)N(C)C[C@H]1Oc2cc(C#Cc3ccccc3)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 235 | 1 | |
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | LVQXARYEWHFWNX | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | ["C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@H]1CN(C)C(=O)c1ccc2c(c1)OCO2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 240 | 1 | ||
CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1 | JCKMTOKPWGTWPB | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1 | CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1 | ["CN1[C@@H]2c3ccc(-c4ccc(F)cc4)c(=O)n3C[C@H]1[C@H](CO)[C@H]2C(=O)NC1CCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 242 | 1 | |||||||||||||||||||||||
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O | KTPUHGRRTQXBGV | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O | C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O | ["C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)CC2CC2)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 243 | 1 | |||||
C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C | UJZHWGMAKJZUOC | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C | C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C | ["C[C@@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@@H]1CN(C)C(=O)[C@H](Cc1ccccc1)N(C)C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 247 | 1 | ||
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 | RDOSCOXXMIXCDB | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 | O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1 | ["O=C(C[C@H]1C[C@H]2c3cc(NC(=O)C4CCC4)ccc3O[C@H]2[C@@H](CO)O1)NCc1ccncc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 248 | 1 | ||
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | LVQXARYEWHFWNX | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2 | ["C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(/C=C/c3ccccc3)cnc2O[C@@H]1CN(C)C(=O)c1ccc2c(c1)OCO2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 255 | 1 | ||
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1 | PPFWZCPDKUHMOP | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1 | C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1 | ["C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(/C=C/c3ccccc3)cc2O[C@H]1CN(C)Cc1ccccc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 256 | 1 | |||
COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1 | JVNQANUBSNFBGV | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1 | COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1 | ["COc1ccc(NC(=O)N(C)C[C@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 261 | 1 | |||
CCN(CC)c1ccc(C=NNC(=O)OC(C)(C)C)cc1 | REVNKPWSAVELMP | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCN(CC)c1ccc(C=NNC(=O)OC(C)(C)C)cc1 | CCN(CC)c1ccc(C=NNC(=O)OC(C)(C)C)cc1 | ["CCN(CC)c1ccc(C=NNC(=O)OC(C)(C)C)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 264 | 1 | ||||||||||||||||||||||
O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)Nc1nccs1 | UAJBNBJNFNTHPJ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)Nc1nccs1 | O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)Nc1nccs1 | ["O=C(C[C@H]1CC[C@@H](NC(=O)c2cccc(F)c2)[C@H](CO)O1)Nc1nccs1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 267 | 1 | |||
O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21 | HPWUCFWGBAPCKY | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21 | O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21 | ["O=C(c1cccs1)n1cc(C(=S)N2CCOCC2)c2ccccc21"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 268 | 1 | |||||||||||||||||||
CC(=NNc1nc(-c2ccccc2)cs1)c1cccs1 | KEPULMVYCWUGHG | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CC(=NNc1nc(-c2ccccc2)cs1)c1cccs1 | CC(=NNc1nc(-c2ccccc2)cs1)c1cccs1 | ["CC(=NNc1nc(-c2ccccc2)cs1)c1cccs1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 271 | 1 | ||||||||||||||||||||||||
COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1 | YDBCEBYHYKAFRX | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1 | COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1 | ["COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1N1CCN(C)CC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 280 | 1 | ||||||
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C | RXVPCSLMNQSOJP | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C | CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C | ["CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2OC[C@@H](C)N(CCC(F)(F)F)C[C@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 282 | 1 | ||
COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O | YWADXHNDBHGHLS | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O | COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O | ["COc1ccccc1-c1ccc2c(c1)O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@@H](C)CN([C@H](C)CO)S2(=O)=O"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 284 | 1 | |||
O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2 | HHNPVBFCYHNCMG | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2 | O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2 | ["O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)N3CCc4ccccc4C3)O[C@H](CO)[C@@H]1O2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 287 | 1 | |
CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2 | CQIKJOZGEFZHGH | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2 | CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2 | ["CCS(=O)(=O)Nc1ccc2c(c1)C(=O)N(C)C[C@@H](OC)[C@H](C)CN(CC1CCCC1)[C@H](C)CO2"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 293 | 1 | ||||||||||||||
O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 | WNYASTHCVUIKOZ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 | O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1 | ["O=C(CCN1CCCCC1)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 294 | 1 | |||
Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O | ROWKUSIEMFYXMA | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O | Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O | ["Cc1noc(C)c1NC(=O)Nc1cccc2c1O[C@@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)C2=O"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 300 | 1 | ||
O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1cnccn1 | DHOFHCIZNIPSHR | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1cnccn1 | O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1cnccn1 | ["O=C(NCC[C@H]1CC[C@H](NC(=O)C2CCC2)[C@@H](CO)O1)c1cnccn1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 303 | 1 | |||||
Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C | NGTZGERAXWJDKM | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C | Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C | ["Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2c(cccc2N(C)C)C(=O)N([C@H](C)CO)C[C@@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 308 | 1 | |
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 | LGHYMYOTKHNHQJ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 | O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1 | ["O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)c4cccnc4)ccc3O[C@H]2[C@H](CO)O1)NCC1CC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 310 | 1 | ||
O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CC1 | UXNIMKIHWHNNEY | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CC1 | O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CC1 | ["O=C(NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1)C1CC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 316 | 1 |
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 | GAKFIKLLFOVZGV | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 | O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1 | ["O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)Nc4ccccc4F)ccc3O[C@@H]2[C@@H](CO)O1)NC1CCCCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 326 | 1 | |||
O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccc(F)cc1 | JEWVOUSHTDFCPR | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccc(F)cc1 | O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccc(F)cc1 | ["O=C(N[C@H]1CC[C@@H](CCn2cc(-c3ccccn3)nn2)O[C@@H]1CO)c1ccc(F)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 327 | 1 | ||||
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | DXKOHZBEBBERNQ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1 | ["C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(=O)(=O)c3cn(C)cn3)c2O[C@H]1CN(C)Cc1ccc(C(F)(F)F)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 330 | 1 | ||
O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 | FBZDSUDTYUQYGJ | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 | O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1 | ["O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 332 | 1 | ||
COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 | XDZGUUVZSOVFIF | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 | COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1 | ["COc1cccc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCc3ccncc3)O[C@H]2CO)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 335 | 1 | |
COCCNC(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 | LJTZBZLXVQJQJX | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | COCCNC(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 | COCCNC(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1 | ["COCCNC(=O)C[C@H]1CC[C@@H](NC(=O)NC2CCCCC2)[C@H](CO)O1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 344 | 1 | ||||
COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 | MSQUSFAFSKSPPL | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 | COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1 | ["COC(=O)C[C@H]1C[C@@H]2c3cc(NC(=O)Nc4ccc(C(F)(F)F)cc4)ccc3O[C@@H]2[C@@H](CO)O1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 357 | 1 | |||
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | MIBYCFWLJSOUAV | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O | ["CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@@H](C)CO)S2(=O)=O"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 363 | 1 | |
CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@H](CO)O2)CC1 | LHGLZDQGJZRLBC | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@H](CO)O2)CC1 | CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@H](CO)O2)CC1 | ["CN1CCN(C(=O)C[C@@H]2C[C@H]3c4cc(NS(C)(=O)=O)ccc4O[C@H]3[C@H](CO)O2)CC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 364 | 1 | |
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(C(F)(F)F)c2)C[C@H]1C | KOOKBFWCLZTKPR | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(C(F)(F)F)c2)C[C@H]1C | CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(C(F)(F)F)c2)C[C@H]1C | ["CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@@H](C)N(Cc2cccc(C(F)(F)F)c2)C[C@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 367 | 1 | ||
COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CCN4CCCCC4)[C@@H](CO)O3)nn2)cc1 | CTEVGNUGMCZMIF | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CCN4CCCCC4)[C@@H](CO)O3)nn2)cc1 | COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CCN4CCCCC4)[C@@H](CO)O3)nn2)cc1 | ["COc1ccc(-c2cn(CC[C@@H]3CC[C@@H](NC(=O)CCN4CCCCC4)[C@@H](CO)O3)nn2)cc1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 369 | 1 | ||
CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O | MIBYCFWLJSOUAV | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O | CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O | ["CCCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1cccc(OC)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 371 | 1 | ||||||||||||||||||
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2ncc(/C=C/c3ccccc3)cc2C1=O | LVQXARYEWHFWNX | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2ncc(/C=C/c3ccccc3)cc2C1=O | C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2ncc(/C=C/c3ccccc3)cc2C1=O | ["C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2ccc3c(c2)OCO3)Oc2ncc(/C=C/c3ccccc3)cc2C1=O"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 373 | 1 | ||
CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@H]1C | ORFROPTWDCALKP | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@H]1C | CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@H]1C | ["CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3cnccn3)cc2OC[C@H](C)NC[C@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 376 | 1 | |||
CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NS(C)(=O)=O)ccc4O[C@@H]3[C@@H](CO)O2)CC1 | LHGLZDQGJZRLBC | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NS(C)(=O)=O)ccc4O[C@@H]3[C@@H](CO)O2)CC1 | CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NS(C)(=O)=O)ccc4O[C@@H]3[C@@H](CO)O2)CC1 | ["CN1CCN(C(=O)C[C@H]2C[C@@H]3c4cc(NS(C)(=O)=O)ccc4O[C@@H]3[C@@H](CO)O2)CC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 383 | 1 | |
CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccc(Br)cc2s1 | FKTZJXIWJXXAPE | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccc(Br)cc2s1 | CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccc(Br)cc2s1 | ["CN(C)CCCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2ccc(Br)cc2s1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 389 | 1 | |||||
COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 | PIKMQEDGBFJLCE | 1.0 | 1.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 | COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1 | ["COc1cccc(S(=O)(=O)N(C)C[C@@H]2Oc3cc(C4=CCCCC4)ccc3S(=O)(=O)N([C@H](C)CO)C[C@H]2C)c1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 397 | 1 | ||||
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCOCC1 | AEYCXANGZGGWKX | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCOCC1 | C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCOCC1 | ["C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#C[C@@H](C)O)cnc2O[C@H]1CN(C)CC1CCOCC1"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 403 | 1 | |||
CCS(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO | UJYSKGJHSGHRSS | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | CCS(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO | CCS(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO | ["CCS(=O)(=O)N[C@@H]1C=C[C@@H](CC(=O)NCc2ccc(F)cc2)O[C@H]1CO"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 406 | 1 | |||||||
CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C | XAICKZHKLVEFIU | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 1.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | 0.0 | CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C | CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C | ["CCC(=O)N1C[C@@H](C)[C@@H](OC)CN(C)C(=O)c2ccc(NC(=O)Nc3ccccc3)cc2OC[C@H]1C"] | valid | 0 | broad6k | broad6k/assays.csv.gz | 412 | 1 |
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Broad6K cell-based assay panel
About 6,000 molecules with Broad Institute cell-based assay readouts, curated for InfoAlign.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-broad6k", "000_assays")
Where the data comes from
- Original data: https://huggingface.co/datasets/liuganghuggingface/InfoAlign-Data
- Original study: Liu et al. Learning Molecular Representation in a Cell (ICLR 2025)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_assays |
full | 6,567 | 220_692 (classification; units not specified), 221_693 (classification; units not specified), 231_703 (classification; units not specified), 233_706 (classification; units not specified), 234_707 (classification; units not specified), 235_708 (classification; units not specified), 238_712 (classification; units not specified), 239_713 (classification; units not specified) and 24 more |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Files and modalities
| Modality | Where | Content |
|---|---|---|
| cell painting | cell_painting/CP-Bray_feature.npz (188 MB) |
Cell Painting morphology profiles (array data, one row per profile). Row i is described by row i of CP-Bray.csv.gz. |
| cell painting | cell_painting/CP-Bray.csv.gz (0 MB) |
Profile index: profile id, mol_id, SMILES, InChIKey, and dose (mmol/L). Join to the assay table by the exact inchikey value; raw SMILES strings can differ. Multiple profiles can map to one molecule and not every assay molecule has every profile. |
| gene expression | gene_expression/GE_feature.npz (46 MB) |
L1000 expression signatures over 978 landmark genes (array data). Row i is described by row i of GE.csv.gz. |
| gene expression | gene_expression/GE.csv.gz (0 MB) |
Signature index: signature id, mol_id, SMILES, InChIKey, and Broad perturbation id. Join to the assay table by the exact inchikey value; raw SMILES strings can differ. Multiple profiles can map to one molecule and not every assay molecule has every profile. |
Download an individual file:
from huggingface_hub import hf_hub_download
path = hf_hub_download("liuganghuggingface/moldata-broad6k", "cell_painting/CP-Bray.csv.gz", repo_type="dataset")
Data quality
- experiment: Source label origin.
- valid structures: Molecular structure parsing results.
- 2% undefined stereo: Source structures with unspecified stereochemistry.
- 1403 stereoisomer sets: Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- 0% PAINS alerts: Molecules matching PAINS substructures, which often interfere with assays.
- 6.1% minority class: Median share of the rarer class across classification tasks.
- 89% label coverage: Median fraction of molecules labeled per task.
- 5,838 molecules per task: Median molecules with a label per task.
Dataset notes
- Assay columns are Broad assay identifiers; see the InfoAlign release for their descriptions.
- Missing labels are unmeasured, not inactive.
License
MIT (InfoAlign data release)
Citation
Cite the original study and data source:
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