Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 items • Updated • 1
Datasets:
smiles stringlengths 1 1.34k | Hepatobiliary disorders stringclasses 2
values | Metabolism and nutrition disorders stringclasses 2
values | Product issues stringclasses 2
values | Eye disorders stringclasses 2
values | Investigations stringclasses 2
values | Musculoskeletal and connective tissue disorders stringclasses 2
values | Gastrointestinal disorders stringclasses 2
values | Social circumstances stringclasses 2
values | Immune system disorders stringclasses 2
values | Reproductive system and breast disorders stringclasses 2
values | Neoplasms benign, malignant and unspecified (incl cysts and polyps) stringclasses 2
values | General disorders and administration site conditions stringclasses 2
values | Endocrine disorders stringclasses 2
values | Surgical and medical procedures stringclasses 2
values | Vascular disorders stringclasses 2
values | Blood and lymphatic system disorders stringclasses 2
values | Skin and subcutaneous tissue disorders stringclasses 2
values | Congenital, familial and genetic disorders stringclasses 2
values | Infections and infestations stringclasses 2
values | Respiratory, thoracic and mediastinal disorders stringclasses 2
values | Psychiatric disorders stringclasses 2
values | Renal and urinary disorders stringclasses 2
values | Pregnancy, puerperium and perinatal conditions stringclasses 2
values | Ear and labyrinth disorders stringclasses 2
values | Cardiac disorders stringclasses 2
values | Nervous system disorders stringclasses 2
values | Injury, poisoning and procedural complications stringclasses 2
values | SMILES_original stringlengths 1 1.34k | SMILES_canonical stringlengths 1 1.32k | structure_key stringlengths 5 1.33k | 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 1.43k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O | NC(=O)N1c2ccccc2CC(O)c2ccccc21 | ["NC(=O)N1c2ccccc2CC(O)c2ccccc21"] | valid | 0 | sider | sider/sider.csv.gz | 5 | 1 |
CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CCl)O)C)O)F)C | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CCl)O)C)O)F)C | CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)CCl | ["CC1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)C(O)CC2(C)[C@@]1(O)C(=O)CCl"] | valid | 0 | sider | sider/sider.csv.gz | 7 | 1 |
CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N | CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1 | ["CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 8 | 1 |
C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O | O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1 | ["O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1C[C@@H]1CCCC[C@H]1CN1CCN(c2nsc3ccccc23)CC1"] | valid | 0 | sider | sider/sider.csv.gz | 12 | 1 |
Cl[Tl] | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | Cl[Tl] | [Cl][Tl] | ["[Cl][Tl]"] | valid | 0 | sider | sider/sider.csv.gz | 15 | 1 |
CCC12CC(=C)C3C(C1CC[C@]2(C#C)O)CCC4=CC(=O)CCC34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | CCC12CC(=C)C3C(C1CC[C@]2(C#C)O)CCC4=CC(=O)CCC34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O | C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC.C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C | ["C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC.C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C"] | valid | 0 | sider | sider/sider.csv.gz | 27 | 1 |
CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)O2)O)O | CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21 | ["CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21"] | valid | 0 | sider | sider/sider.csv.gz | 32 | 1 |
CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | CCCCCC(C=CC1C(CC(C1CC=CCCCC(=O)O)O)O)O | CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O | ["CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 33 | 1 |
CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | CCCN(CCC1=CC=CS1)C2CCC3=C(C2)C=CC=C3O | CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1 | ["CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1"] | valid | 0 | sider | sider/sider.csv.gz | 38 | 1 |
CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)O | CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O | ["CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 41 | 1 |
CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3 | CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1 | ["CCOc1ccccc1O[C@@H](c1ccccc1)[C@@H]1CNCCO1"] | valid | 0 | sider | sider/sider.csv.gz | 62 | 1 |
C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl | Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1 | ["Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1"] | valid | 0 | sider | sider/sider.csv.gz | 63 | 1 |
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1 | ["COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1"] | valid | 0 | sider | sider/sider.csv.gz | 64 | 1 |
C1=CC=C(C(=C1)C(=O)O)O | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | C1=CC=C(C(=C1)C(=O)O)O | O=C(O)c1ccccc1O | ["O=C(O)c1ccccc1O"] | valid | 0 | sider | sider/sider.csv.gz | 65 | 1 |
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C | CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1 | ["CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1"] | valid | 0 | sider | sider/sider.csv.gz | 71 | 1 |
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O | CC12CCC3c4ccc(O)cc4CCC3C1CCC2O | ["CC12CCC3c4ccc(O)cc4CCC3C1CCC2O"] | valid | 0 | sider | sider/sider.csv.gz | 72 | 1 |
CCC1=NC=CC(=C1)C(=S)N | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | CCC1=NC=CC(=C1)C(=S)N | CCc1cc(C(N)=S)ccn1 | ["CCc1cc(C(N)=S)ccn1"] | valid | 0 | sider | sider/sider.csv.gz | 77 | 1 |
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F | Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O | ["Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O"] | valid | 0 | sider | sider/sider.csv.gz | 80 | 1 |
CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F] | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F] | CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1 | ["CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 86 | 1 |
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O | ["C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O.C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1C[C@@H](O)[C@@H]2O"] | valid | 0 | sider | sider/sider.csv.gz | 99 | 1 |
C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CCl)O)C)O)Cl)C | C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl | ["C[C@@H]1C[C@H]2C3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CCl"] | valid | 0 | sider | sider/sider.csv.gz | 111 | 1 |
CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H]([C@H](NC(=O)C2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@@H]([C@H](NC(=O)C2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O | CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H](O)[C@@H](NCCN)NC(=O)C2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O | ["CC(=O)O.CC(=O)O.CCC(C)CC(C)CCCCCCCCC(=O)N[C@H]1C[C@H](O)[C@@H](NCCN)NC(=O)C2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CCN)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O"] | valid | 0 | sider | sider/sider.csv.gz | 114 | 1 |
C(C(=O)O)N | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | C(C(=O)O)N | NCC(=O)O | ["NCC(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 115 | 1 |
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | ["COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1"] | valid | 0 | sider | sider/sider.csv.gz | 116 | 1 |
C(C(CO)O)O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | C(C(CO)O)O | OCC(O)CO | ["OCC(O)CO"] | valid | 0 | sider | sider/sider.csv.gz | 117 | 1 |
C1C[C@H]2CN(C(=O)C3=C2C(=CC=C3)C1)[C@@H]4CN5CCC4CC5 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | C1C[C@H]2CN(C(=O)C3=C2C(=CC=C3)C1)[C@@H]4CN5CCC4CC5 | O=C1c2cccc3c2[C@@H](CCC3)CN1[C@@H]1CN2CCC1CC2 | ["O=C1c2cccc3c2[C@@H](CCC3)CN1[C@@H]1CN2CCC1CC2"] | valid | 0 | sider | sider/sider.csv.gz | 119 | 1 |
C(=O)(O)O | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | C(=O)(O)O | O=C(O)O | ["O=C(O)O"] | valid | 0 | sider | sider/sider.csv.gz | 120 | 1 |
C1=C(NC=N1)CCN | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | C1=C(NC=N1)CCN | NCCc1cnc[nH]1 | ["NCCc1cnc[nH]1"] | valid | 0 | sider | sider/sider.csv.gz | 123 | 1 |
C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | C(P(=O)(O)O)(P(=O)(O)O)(Cl)Cl | O=P(O)(O)C(Cl)(Cl)P(=O)(O)O | ["O=P(O)(O)C(Cl)(Cl)P(=O)(O)O"] | valid | 0 | sider | sider/sider.csv.gz | 134 | 1 |
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(C(=O)O)N)I)I)O | NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O | ["NC(Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 136 | 1 |
CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | ["COc1ccc2[nH]cc(CCNC(C)=O)c2c1"] | valid | 0 | sider | sider/sider.csv.gz | 138 | 1 |
[Na+] | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | [Na+] | [Na+] | ["[Na+]"] | valid | 0 | sider | sider/sider.csv.gz | 140 | 1 |
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O.C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O.C1=CC(=C(C(=C1CNNC(=O)C(CO)N)O)O)O | NC(CO)C(=O)NNCc1ccc(O)c(O)c1O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O | ["NC(CO)C(=O)NNCc1ccc(O)c(O)c1O.N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 141 | 1 |
N#[N+][O-] | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | N#[N+][O-] | N#[N+][O-] | ["N#[N+][O-]"] | valid | 0 | sider | sider/sider.csv.gz | 146 | 1 |
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC | ["CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC.CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)OCC"] | valid | 0 | sider | sider/sider.csv.gz | 154 | 1 |
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N.Cl | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N.Cl | Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1 | ["Cl.N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1"] | valid | 0 | sider | sider/sider.csv.gz | 155 | 1 |
CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O | CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 | ["CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12"] | valid | 0 | sider | sider/sider.csv.gz | 172 | 1 |
CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CCCCCCCCCCNCCN[C@]1(C[C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C4C=C5C=C3OC6=C(C=C(C=C6)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]5C(=O)N[C@@H]7C8=CC(=C(C=C8)O)C9=C(C(=C(C=C9[C@H](NC(=O)[C@H]([C@@H](C1=CC(=C(O4)C=C1)Cl)O)NC7=O)C(=O)O)O)CNCP(=O)(O)O)O)CC(=O)N)NC(=O)[C@@H](CC(C)C)NC)O)Cl)CO)O)O)C | CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O | ["CCCCCCCCCCNCCN[C@@]1(C)C[C@H](O[C@H]2[C@H](Oc3c4cc5cc3Oc3ccc(cc3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]5C(=O)N[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c5cc(O)c(CNCP(=O)(O)O)c(O)c5-c5cc3ccc5O)[C@H](O)c3ccc(c(Cl)c3)O4)O[C@H](CO)[C@@H](O)[C@@H]2O)O[C@@H](C)[C@H]1O"] | valid | 0 | sider | sider/sider.csv.gz | 177 | 1 |
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5CC5[C@]34C)Cl)C)OC(=O)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5CC5[C@]34C)Cl)C)OC(=O)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O | C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)[C@H]3CC[C@@]21C | ["C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5CC5[C@]4(C)[C@H]3CC[C@@]21C"] | valid | 0 | sider | sider/sider.csv.gz | 178 | 1 |
CC(CC1=CC=CC=C1)NC | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | CC(CC1=CC=CC=C1)NC | CNC(C)Cc1ccccc1 | ["CNC(C)Cc1ccccc1"] | valid | 0 | sider | sider/sider.csv.gz | 179 | 1 |
CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N | Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN | ["Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN"] | valid | 0 | sider | sider/sider.csv.gz | 181 | 1 |
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O | O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1 | ["O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1"] | valid | 0 | sider | sider/sider.csv.gz | 182 | 1 |
CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5.C1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl | CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | ["CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O"] | valid | 0 | sider | sider/sider.csv.gz | 189 | 1 |
CN1C(=NN=N1)SCC2=C(N3C([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | CN1C(=NN=N1)SCC2=C(N3C([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O | CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21 | ["CO[C@@]1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21"] | valid | 0 | sider | sider/sider.csv.gz | 195 | 1 |
CC[PH+](CC)CC.CC[PH+](CC)CC.CC(=O)OCC1C(C(C(C(O1)[SH2+])OC(=O)C)OC(=O)C)OC(=O)C.[Au].[Au] | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | CC[PH+](CC)CC.CC[PH+](CC)CC.CC(=O)OCC1C(C(C(C(O1)[SH2+])OC(=O)C)OC(=O)C)OC(=O)C.[Au].[Au] | CC(=O)OCC1OC([SH2+])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC[PH+](CC)CC.CC[PH+](CC)CC.[Au].[Au] | ["CC(=O)OCC1OC([SH2+])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CC[PH+](CC)CC.CC[PH+](CC)CC.[Au].[Au]"] | valid | 0 | sider | sider/sider.csv.gz | 196 | 1 |
CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | CCCCCCCCC1=CC=C(C=C1)CCC(CO)(CO)N.Cl | CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl | ["CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1.Cl"] | valid | 0 | sider | sider/sider.csv.gz | 197 | 1 |
C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | C1C(C(OC1N2C=NC3=C2N=C(N=C3N)Cl)CO)O | Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1 | ["Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1"] | valid | 0 | sider | sider/sider.csv.gz | 207 | 1 |
[H-].[H-].[Ba+2] | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | [H-].[H-].[Ba+2] | [Ba+2].[H-].[H-] | ["[Ba+2].[H-].[H-]"] | valid | 0 | sider | sider/sider.csv.gz | 208 | 1 |
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C | C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | ["C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO"] | valid | 0 | sider | sider/sider.csv.gz | 209 | 1 |
CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CO)NC(=O)C(CC3=CNC4=CC=CC=C43)NC(=O)C(CC5=CN=CN5)NC(=O)C6CCC(=O)N6 | CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1 | ["CCNC(=O)C1CCCN1C(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1"] | valid | 0 | sider | sider/sider.csv.gz | 213 | 1 |
C(CC(C(F)F)(C(=O)O)N)CN | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | C(CC(C(F)F)(C(=O)O)N)CN | NCCCC(N)(C(=O)O)C(F)F | ["NCCCC(N)(C(=O)O)C(F)F"] | valid | 0 | sider | sider/sider.csv.gz | 215 | 1 |
CC1CC2C3C(CC4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)Cl | 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 | CC1CC2C3C(CC4=CC(=O)C=CC4(C3C(CC2(C1(C(=O)CO)O)C)O)C)Cl | CC1CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO | ["CC1CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1(O)C(=O)CO"] | valid | 0 | sider | sider/sider.csv.gz | 225 | 1 |
[H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | [H+].[H+].C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3] | O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Gd+3].[H+].[H+] | ["O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Gd+3].[H+].[H+]"] | valid | 0 | sider | sider/sider.csv.gz | 227 | 1 |
CC(=O)NC1=[N+](N=C(S1)S(=O)(=O)N)C | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | CC(=O)NC1=[N+](N=C(S1)S(=O)(=O)N)C | CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C | ["CC(=O)Nc1sc(S(N)(=O)=O)n[n+]1C"] | valid | 0 | sider | sider/sider.csv.gz | 229 | 1 |
C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N | Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1 | ["Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1"] | valid | 0 | sider | sider/sider.csv.gz | 230 | 1 |
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)CCC(=O)O)O | CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12 | ["CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12"] | valid | 0 | sider | sider/sider.csv.gz | 231 | 1 |
C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | C1CC1NC2=NC(=NC3=C2N=CN3C4CC(C=C4)CO)N | Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1 | ["Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1"] | valid | 0 | sider | sider/sider.csv.gz | 238 | 1 |
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NC(=O)ON5)C(=O)O | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NC(=O)ON5)C(=O)O | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1 | ["CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nc(=O)o[nH]2)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 255 | 1 |
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC | CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1 | ["CCCSc1ccc2nc(NC(=O)OC)[nH]c2c1"] | valid | 0 | sider | sider/sider.csv.gz | 256 | 1 |
CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CN(CCCNC(=O)C1CCCO1)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC | COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC | ["COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC"] | valid | 0 | sider | sider/sider.csv.gz | 260 | 1 |
C[C@@]1([C@@H]2C[C@@H]3[C@H](C(=O)C(=C(N)[O-])C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)[NH+](C)C)O | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | C[C@@]1([C@@H]2C[C@@H]3[C@H](C(=O)C(=C(N)[O-])C(=O)[C@]3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)[NH+](C)C)O | C[NH+](C)[C@H]1C(=O)C(=C(N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12 | ["C[NH+](C)[C@H]1C(=O)C(=C(N)[O-])C(=O)[C@@]2(O)C(=O)C3=C([O-])c4c(O)cccc4[C@@](C)(O)[C@@H]3C[C@H]12"] | valid | 0 | sider | sider/sider.csv.gz | 268 | 1 |
CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CN(C)CC(C1=CC=C(C=C1)O)C2(CCCCC2)O | CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1 | ["CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1"] | valid | 0 | sider | sider/sider.csv.gz | 269 | 1 |
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[NH+](CC)CC)I | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCC[NH+](CC)CC)I | CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1 | ["CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[NH+](CC)CC)c(I)c1"] | valid | 0 | sider | sider/sider.csv.gz | 276 | 1 |
CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CC(C)CN(CC(C(CC1=CC=CC=C1)NC(=O)OC2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N | CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1 | ["CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 286 | 1 |
CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | CN1CCC2=CC=CC3=C2C1CC4=C3C(=C(C=C4)O)O | CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3 | ["CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3"] | valid | 0 | sider | sider/sider.csv.gz | 290 | 1 |
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC... | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)NC(=O)CNC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CC5=CC... | CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O... | ["CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(... | valid | 0 | sider | sider/sider.csv.gz | 292 | 1 |
C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N... | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | C[C@H]([C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N... | CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[... | ["CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O... | valid | 0 | sider | sider/sider.csv.gz | 295 | 1 |
CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)O | CC(C)NCC(O)COc1ccc(CC(N)=O)cc1 | ["CC(C)NCC(O)COc1ccc(CC(N)=O)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 297 | 1 |
CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F | CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1 | ["CCCCC(F)(F)[C@@]1(O)CC[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)O)O1"] | valid | 0 | sider | sider/sider.csv.gz | 303 | 1 |
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4 | CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2 | ["CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2"] | valid | 0 | sider | sider/sider.csv.gz | 318 | 1 |
CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC1(C(N2C(S1)C(C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C | CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O | ["CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 321 | 1 |
C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1CN(CCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O | O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1 | ["O=C(O)CCCN1CCC(OC(c2ccc(Cl)cc2)c2ccccn2)CC1"] | valid | 0 | sider | sider/sider.csv.gz | 322 | 1 |
C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O | Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1 | ["Nc1nc(CC(=O)Nc2ccc(CCNC[C@H](O)c3ccccc3)cc2)cs1"] | valid | 0 | sider | sider/sider.csv.gz | 325 | 1 |
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)COP(=O)(O)O)O)C)O)F)C | CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O | ["CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COP(=O)(O)O"] | valid | 0 | sider | sider/sider.csv.gz | 329 | 1 |
C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | C1COCC(=O)N1C2=CC=C(C=C2)N3CC(OC3=O)CNC(=O)C4=CC=C(S4)Cl | O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1 | ["O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1"] | valid | 0 | sider | sider/sider.csv.gz | 340 | 1 |
CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CC(C)NCC(COC1=CC=C(C=C1)CCC(=O)OC)O | COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1 | ["COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 342 | 1 |
C1C(C(C(C(N1CCO)CO)O)O)O | 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 | C1C(C(C(C(N1CCO)CO)O)O)O | OCCN1CC(O)C(O)C(O)C1CO | ["OCCN1CC(O)C(O)C(O)C1CO"] | valid | 0 | sider | sider/sider.csv.gz | 343 | 1 |
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2 | CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1 | ["CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1"] | valid | 0 | sider | sider/sider.csv.gz | 354 | 1 |
CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | CCCCN1CCCCC1C(=O)NC2=C(C=CC=C2C)C | CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C | ["CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C"] | valid | 0 | sider | sider/sider.csv.gz | 355 | 1 |
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | ["O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1"] | valid | 0 | sider | sider/sider.csv.gz | 357 | 1 |
C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | C1CCC2(C3CC4=C(C2(C1)CCN3CC5CCC5)C=C(C=C4)O)O | Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CCC1)CC3 | ["Oc1ccc2c(c1)C13CCCCC1(O)C(C2)N(CC1CCC1)CC3"] | valid | 0 | sider | sider/sider.csv.gz | 363 | 1 |
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6 | CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | ["CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 372 | 1 |
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 | ["CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 373 | 1 |
C[N+](C)(C)CCOC(=O)N | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | C[N+](C)(C)CCOC(=O)N | C[N+](C)(C)CCOC(N)=O | ["C[N+](C)(C)CCOC(N)=O"] | valid | 0 | sider | sider/sider.csv.gz | 377 | 1 |
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N | NC(=O)N1c2ccccc2C=Cc2ccccc21 | ["NC(=O)N1c2ccccc2C=Cc2ccccc21"] | valid | 0 | sider | sider/sider.csv.gz | 378 | 1 |
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)NN | CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O | ["CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 380 | 1 |
CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O | CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2 | ["CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2"] | valid | 0 | sider | sider/sider.csv.gz | 385 | 1 |
C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | C1C(=C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)O)Cl | NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1 | ["NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1"] | valid | 0 | sider | sider/sider.csv.gz | 387 | 1 |
CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-] | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | CC1=NN=C(S1)SCC2=C(N3C(C(C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)[O-] | Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1 | ["Cc1nnc(SCC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1"] | valid | 0 | sider | sider/sider.csv.gz | 390 | 1 |
C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-] | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | C[N+]1(CCCC1)CC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-] | CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1 | ["CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1"] | valid | 0 | sider | sider/sider.csv.gz | 391 | 1 |
CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-] | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)C(=NOC)C3=CSC(=N3)N)SC1)C(=O)[O-] | CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1 | ["CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CSC12)c1csc(N)n1"] | valid | 0 | sider | sider/sider.csv.gz | 392 | 1 |
C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCC... | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCC... | O=C([O-])CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)[O-])O[C@@H]8CSCCC(=O)[O-])O[C@@H]7C... | ["O=C([O-])CCSC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CSCCC(=O)[O-])O[C@@H]8CSCCC(=O)[O-])O[C@@H]... | valid | 0 | sider | sider/sider.csv.gz | 394 | 1 |
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F | Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1 | ["Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 401 | 1 |
[CH2]CC=O | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | [CH2]CC=O | [CH2]CC=O | ["[CH2]CC=O"] | valid | 0 | sider | sider/sider.csv.gz | 405 | 1 |
CC(C)C1=C(C(=C(C(=N1)C(C)C)C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)COC | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC(C)C1=C(C(=C(C(=N1)C(C)C)C=CC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)COC | COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1 | ["COCc1c(C(C)C)nc(C(C)C)c(C=CC(O)CC(O)CC(=O)O)c1-c1ccc(F)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 407 | 1 |
C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | ["O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"] | valid | 0 | sider | sider/sider.csv.gz | 408 | 1 |
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O | CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1 | ["CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1"] | valid | 0 | sider | sider/sider.csv.gz | 414 | 1 |
C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)N)Cl | NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1 | ["NC(=NCCCCCCN=C(N)N=C(N)Nc1ccc(Cl)cc1)N=C(N)Nc1ccc(Cl)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 415 | 1 |
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O | NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl | ["NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl"] | valid | 0 | sider | sider/sider.csv.gz | 423 | 1 |
C1=CC2=C(C=C1Cl)NC(=O)O2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | C1=CC2=C(C=C1Cl)NC(=O)O2 | O=c1[nH]c2cc(Cl)ccc2o1 | ["O=c1[nH]c2cc(Cl)ccc2o1"] | valid | 0 | sider | sider/sider.csv.gz | 424 | 1 |
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SIDER drug side effects by organ class
SIDER drug side effects by organ class. DeepChem/MoleculeNet release.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-sider", "default")
Where the data comes from
- Original data: http://sideeffects.embl.de/
- Original study: Kuhn et al. The SIDER database of drugs and side effects (2016)
- Redistributed by: MoleculeNet (DeepChem) (dataset page)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
default |
full | 1,427 | Hepatobiliary disorders (classification; binary), Metabolism and nutrition disorders (classification; binary), Product issues (classification; binary), Eye disorders (classification; binary), Investigations (classification; binary), Musculoskeletal and connective tissue disorders (classification; binary), Gastrointestinal disorders (classification; binary), Social circumstances (classification; binary) and 19 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.
Data quality
- experiment: Labels are measured in a lab.
- many sources: Compiled from several labs or papers, whose protocols differ. Independent IC50 values for the same compound and target typically differ by a factor of about 5 (Kalliokoski et al. 2013).
- all structures readable: All 1,427 SMILES were read with RDKit.
- 47.7% undefined stereo: 47.7% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 4.8% PAINS alerts: 4.8% of molecules contain a PAINS substructure, which often looks active in screening assays without real activity.
- 26.3% in rarer class: In a typical task, 26.3% of labeled molecules are in the rarer class.
- 100% measured per task: In a typical task, 100% of molecules have a value. A missing value means not measured, not inactive.
- 1,427 molecules per task: A typical task has 1,427 labeled molecules.
- no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.
Dataset notes
- Absence of a recorded side effect is not experimental evidence of safety. Labels aggregate clinical reports and are affected by reporting frequency and drug exposure.
License
Dataset-wide license: unspecified. Original source.
Citation
Cite the original study and data source:
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