Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated
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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C(CNCCNCCNCCN)N | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | C(CNCCNCCNCCN)N | NCCNCCNCCNCCN | ["NCCNCCNCCNCCN"] | valid | 0 | sider | sider/sider.csv.gz | 1 | 1 |
CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CSCCC(C(=O)NCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(CC3=CC=CC=C3)C(=O)N)NC(=O)C(CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)C(CC(=O)O)N | CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O | ["CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O"] | valid | 0 | sider | sider/sider.csv.gz | 9 | 1 |
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N | NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O | ["NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O"] | valid | 0 | sider | sider/sider.csv.gz | 10 | 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 |
C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl | Clc1ccccc1CN1CCc2sccc2C1 | ["Clc1ccccc1CN1CCc2sccc2C1"] | valid | 0 | sider | sider/sider.csv.gz | 14 | 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 |
C1=CO[C@@H]([C@H]([C@@H]1O)O)C(=O)O.Cl | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | C1=CO[C@@H]([C@H]([C@@H]1O)O)C(=O)O.Cl | Cl.O=C(O)[C@H]1OC=C[C@@H](O)[C@@H]1O | ["Cl.O=C(O)[C@H]1OC=C[C@@H](O)[C@@H]1O"] | valid | 0 | sider | sider/sider.csv.gz | 39 | 1 |
C[N+](C)(C)CC(=O)[O-] | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | C[N+](C)(C)CC(=O)[O-] | C[N+](C)(C)CC(=O)[O-] | ["C[N+](C)(C)CC(=O)[O-]"] | valid | 0 | sider | sider/sider.csv.gz | 47 | 1 |
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O... | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O... | CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC... | ["CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1C... | valid | 0 | sider | sider/sider.csv.gz | 48 | 1 |
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36 | CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O | ["CN1CC(=O)N2[C@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O"] | valid | 0 | sider | sider/sider.csv.gz | 50 | 1 |
C(C(=O)O)C(CC(=O)O)(C(=O)O)O | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | C(C(=O)O)C(CC(=O)O)(C(=O)O)O | O=C(O)CC(O)(CC(=O)O)C(=O)O | ["O=C(O)CC(O)(CC(=O)O)C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 59 | 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 |
CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC | COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C | ["COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C"] | valid | 0 | sider | sider/sider.csv.gz | 67 | 1 |
C1C(C(=O)NO1)N | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | C1C(C(=O)NO1)N | NC1CONC1=O | ["NC1CONC1=O"] | valid | 0 | sider | sider/sider.csv.gz | 68 | 1 |
CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl | CCN(CC)CCOC(=O)c1ccc(N)cc1Cl | ["CCN(CC)CCOC(=O)c1ccc(N)cc1Cl"] | valid | 0 | sider | sider/sider.csv.gz | 69 | 1 |
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)C3=CC=C(C=C3)N.[Ca+2] | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)C3=CC=C(C=C3)N.[Ca+2] | CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2] | ["CC(C)CN(C[C@@H](OP(=O)([O-])[O-])[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1.[Ca+2]"] | valid | 0 | sider | sider/sider.csv.gz | 75 | 1 |
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O | COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341 | ["COc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341"] | valid | 0 | sider | sider/sider.csv.gz | 83 | 1 |
CC(C(=O)O)O | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC(C(=O)O)O | CC(O)C(=O)O | ["CC(O)C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 87 | 1 |
CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCO | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCO | C[N+](C)(C)CCO.Cn1c(=O)c2[nH]cnc2n(C)c1=O | ["C[N+](C)(C)CCO.Cn1c(=O)c2[nH]cnc2n(C)c1=O"] | valid | 0 | sider | sider/sider.csv.gz | 88 | 1 |
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O | C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | ["C#CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 89 | 1 |
CN1C[C@@H]2C(C1)C3=CC=CC=C3OC4=C2C=C(C=C4)Cl | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | CN1C[C@@H]2C(C1)C3=CC=CC=C3OC4=C2C=C(C=C4)Cl | CN1CC2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1 | ["CN1CC2c3ccccc3Oc3ccc(Cl)cc3[C@@H]2C1"] | valid | 0 | sider | sider/sider.csv.gz | 93 | 1 |
C1=CC(=C(C=C1CCN)O)O | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | C1=CC(=C(C=C1CCN)O)O | NCCc1ccc(O)c(O)c1 | ["NCCc1ccc(O)c(O)c1"] | valid | 0 | sider | sider/sider.csv.gz | 95 | 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 |
CC(C)OC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CC(C)OC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O | CC(C)OC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O | ["CC(C)OC(=O)CCCC=CC[C@@H]1[C@@H](C=CC(O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O"] | valid | 0 | sider | sider/sider.csv.gz | 100 | 1 |
C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | C1CC2C(=O)NC(CSSCCC(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N | NC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N1 | ["NC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N1"] | valid | 0 | sider | sider/sider.csv.gz | 104 | 1 |
CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)OC(=O)C(C)(CO)CO)C)C)O)OC)C)C)C)OC | COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C | ["COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OC(=O)C(C)(CO)CO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C"] | valid | 0 | sider | sider/sider.csv.gz | 107 | 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 |
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 |
CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C.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 | 1 | 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 | CC(=O)O[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)C#C.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[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.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[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@@]21C.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 | 118 | 1 |
CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CC(=O)NC1C(C(C(OC1O)COS(=O)(=O)O)OC2C(C(C(C(O2)C(=O)O)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O | CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(CO)C(OC4OC(C(=O)O)C(O)C(O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C1O | ["CC(=O)NC1C(O)OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(CO)C(OC4OC(C(=O)O)C(O)C(O)C4OS(=O)(=O)O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C1O"] | valid | 0 | sider | sider/sider.csv.gz | 122 | 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 |
CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C3=C(C(=C2C1)O)C(=O)C4=C(C3=O)C(=CC=C4)OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O | CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O | ["CCCCC(=O)OCC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O"] | valid | 0 | sider | sider/sider.csv.gz | 124 | 1 |
CNCC(C1=CC(=C(C=C1)O)O)O | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CNCC(C1=CC(=C(C=C1)O)O)O | CNCC(O)c1ccc(O)c(O)c1 | ["CNCC(O)c1ccc(O)c(O)c1"] | valid | 0 | sider | sider/sider.csv.gz | 132 | 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 |
C1=CC(=CN=C1)C(=O)[O-] | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | C1=CC(=CN=C1)C(=O)[O-] | O=C([O-])c1cccnc1 | ["O=C([O-])c1cccnc1"] | valid | 0 | sider | sider/sider.csv.gz | 142 | 1 |
[OH-] | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | [OH-] | [OH-] | ["[OH-]"] | valid | 0 | sider | sider/sider.csv.gz | 149 | 1 |
CN[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CN[C@@H]1CCC2=C(C1)C3=C(N2)C=CC(=C3)C(=O)N | CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 | ["CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1"] | valid | 0 | sider | sider/sider.csv.gz | 152 | 1 |
C[C@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O | 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 | 0 | C[C@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@@H](CCC2=CC=CC=C2)C(=O)O | C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | ["C[C@@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 153 | 1 |
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NO)C3=CSC(=N3)N)SC1)C(=O)O | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1 | ["C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NO)c3csc(N)n3)[C@H]2SC1"] | valid | 0 | sider | sider/sider.csv.gz | 156 | 1 |
CC1=NC=C(C(=C1O)CO)CO | 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 | 1 | 0 | CC1=NC=C(C(=C1O)CO)CO | Cc1ncc(CO)c(CO)c1O | ["Cc1ncc(CO)c(CO)c1O"] | valid | 0 | sider | sider/sider.csv.gz | 159 | 1 |
C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | C(C[Ge](=O)O[Ge](=O)CCC(=O)O)C(=O)O | O=C(O)C[CH2][Ge](=[O])[O][Ge](=[O])[CH2]CC(=O)O | ["O=C(O)C[CH2][Ge](=[O])[O][Ge](=[O])[CH2]CC(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 166 | 1 |
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O | Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O | ["Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O"] | valid | 0 | sider | sider/sider.csv.gz | 171 | 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 |
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 |
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 |
CCC1/C=C(/C(C/C=C/C=C(\C(=O)OC(C/C=C(/C=C(/C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)\C)\C)C(C)O)/COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\C | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCC1/C=C(/C(C/C=C/C=C(\C(=O)OC(C/C=C(/C=C(/C1OC2C(C(C(C(O2)(C)C)OC(=O)C(C)C)O)O)\C)\C)C(C)O)/COC3C(C(C(C(O3)C)OC(=O)C4=C(C(=C(C(=C4O)Cl)O)Cl)CC)O)OC)O)\C | CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)OC1C(C)OC(OC/C2=C/C=C/CC(O)/C(C)=C/C(CC)C(OC3OC(C)(C)C(OC(=O)C(C)C)C(O)C3O)/C(C)=C/C(C)=C/CC(C(C)O)OC2=O)C(OC)C1O | ["CCc1c(Cl)c(O)c(Cl)c(O)c1C(=O)OC1C(C)OC(OC/C2=C/C=C/CC(O)/C(C)=C/C(CC)C(OC3OC(C)(C)C(OC(=O)C(C)C)C(O)C3O)/C(C)=C/C(C)=C/CC(C(C)O)OC2=O)C(OC)C1O"] | valid | 0 | sider | sider/sider.csv.gz | 185 | 1 |
C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O | 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 | C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)O)C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O | C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F | ["C[C@]12C=CC(=O)C=C1[C@@H](F)C[C@H]1[C@@H]3C[C@@H](O)[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@]12F"] | valid | 0 | sider | sider/sider.csv.gz | 191 | 1 |
C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O | 1 | 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 | C[C@@H](C(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O | C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O | ["C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 201 | 1 |
CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O | COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12 | ["COc1nc2ccc(Br)cc2cc1[C@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12"] | valid | 0 | sider | sider/sider.csv.gz | 204 | 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 |
CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H](C2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@@H]3[C@H](C2/C=C/C4=NC=C(C=C4)C5=CC(=CC=C5)F)[C@H](OC3=O)C | CCOC(=O)N[C@@H]1CC[C@H]2C(/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]2C1 | ["CCOC(=O)N[C@@H]1CC[C@H]2C(/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H]3[C@@H](C)OC(=O)[C@@H]3C[C@@H]2C1"] | valid | 0 | sider | sider/sider.csv.gz | 210 | 1 |
[H-].[H-].[Sr+2] | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | [H-].[H-].[Sr+2] | [H-].[H-].[Sr+2] | ["[H-].[H-].[Sr+2]"] | valid | 0 | sider | sider/sider.csv.gz | 216 | 1 |
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl | CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O | ["CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O"] | valid | 0 | sider | sider/sider.csv.gz | 224 | 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 |
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 1 | 1 | CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC | COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2 | ["COc1cc2c(cc1OC)CC(=O)N(CCCN(C)C[C@H]1Cc3cc(OC)c(OC)cc31)CC2"] | valid | 0 | sider | sider/sider.csv.gz | 235 | 1 |
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O | 1 | 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 | CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O | CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O | ["CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 239 | 1 |
CC(=O)NC1=CC=C(C=C1)O | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CC(=O)NC1=CC=C(C=C1)O | CC(=O)Nc1ccc(O)cc1 | ["CC(=O)Nc1ccc(O)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 241 | 1 |
CC(=O)NC1=NN=C(S1)S(=O)(=O)N | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | CC(=O)NC1=NN=C(S1)S(=O)(=O)N | CC(=O)Nc1nnc(S(N)(=O)=O)s1 | ["CC(=O)Nc1nnc(S(N)(=O)=O)s1"] | valid | 0 | sider | sider/sider.csv.gz | 242 | 1 |
CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | CCCCC(C)(CC=C[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O | CCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC | ["CCCCC(C)(O)CC=C[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC"] | valid | 0 | sider | sider/sider.csv.gz | 245 | 1 |
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N | NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | ["NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSC[C@H](NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O"] | valid | 0 | sider | sider/sider.csv.gz | 246 | 1 |
C([C@@H]([C@@H]1C(=O)C(=C(O1)[O-])[O-])O)O.[Ca+2] | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C([C@@H]([C@@H]1C(=O)C(=C(O1)[O-])[O-])O)O.[Ca+2] | O=C1C([O-])=C([O-])O[C@@H]1[C@@H](O)CO.[Ca+2] | ["O=C1C([O-])=C([O-])O[C@@H]1[C@@H](O)CO.[Ca+2]"] | valid | 0 | sider | sider/sider.csv.gz | 247 | 1 |
C=CCN.C1C(O1)CCl.C(=O)(O)O | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | C=CCN.C1C(O1)CCl.C(=O)(O)O | C=CCN.ClCC1CO1.O=C(O)O | ["C=CCN.ClCC1CO1.O=C(O)O"] | valid | 0 | sider | sider/sider.csv.gz | 251 | 1 |
[As] | 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 | [As] | [As] | ["[As]"] | valid | 0 | sider | sider/sider.csv.gz | 252 | 1 |
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I | CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | ["CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I"] | valid | 0 | sider | sider/sider.csv.gz | 270 | 1 |
CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N | CCC1(c2ccc(N)cc2)CCC(=O)NC1=O | ["CCC1(c2ccc(N)cc2)CCC(=O)NC1=O"] | valid | 0 | sider | sider/sider.csv.gz | 273 | 1 |
C1=CC(=CC=C1C(=O)NCC(=O)O)N | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | C1=CC(=CC=C1C(=O)NCC(=O)O)N | Nc1ccc(C(=O)NCC(=O)O)cc1 | ["Nc1ccc(C(=O)NCC(=O)O)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 274 | 1 |
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN | 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 | CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN | CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl | ["CCOC(=O)C1=C(COCCN)NC(C)=C(C(=O)OC)C1c1ccccc1Cl"] | valid | 0 | sider | sider/sider.csv.gz | 280 | 1 |
CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)[O-])C | CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)[O-] | ["CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)[O-]"] | valid | 0 | sider | sider/sider.csv.gz | 285 | 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 |
COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42 | COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12 | ["COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12"] | valid | 0 | sider | sider/sider.csv.gz | 287 | 1 |
C1C2=C(C=CC(=C2Cl)Cl)NC3=NC(=O)CN31 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | C1C2=C(C=CC(=C2Cl)Cl)NC3=NC(=O)CN31 | O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1 | ["O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1"] | valid | 0 | sider | sider/sider.csv.gz | 288 | 1 |
CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 | 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 | CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O | ["CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 298 | 1 |
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-] | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-] | Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12 | ["Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12"] | valid | 0 | sider | sider/sider.csv.gz | 299 | 1 |
COC(=O)CCC(=O)CN.Cl | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | COC(=O)CCC(=O)CN.Cl | COC(=O)CCC(=O)CN.Cl | ["COC(=O)CCC(=O)CN.Cl"] | valid | 0 | sider | sider/sider.csv.gz | 304 | 1 |
CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | CC1C(C(=O)N1S(=O)(=O)O)NC(=O)C(=NOC(C)(C)C(=O)O)C2=CSC(=N2)N | CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O | ["CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O"] | valid | 0 | sider | sider/sider.csv.gz | 305 | 1 |
CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC | CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C | ["CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C"] | valid | 0 | sider | sider/sider.csv.gz | 311 | 1 |
CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CCCCCOC1=CC=C(C=C1)C2=CC(=NO2)C3=CC=C(C=C3)C(=O)N[C@H]4C[C@H]([C@H](NC(=O)[C@@H]5[C@H]([C@H](CN5C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)[C@@H]([C@H](C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)[C@@H](CC(=O)N)O)C)O)O)O | CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1 | ["CCCCCOc1ccc(-c2cc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)c(OS(=O)(=O)O)c5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)no2)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 315 | 1 |
CCOC(=O)C1=CC=C(C=C1)N | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | CCOC(=O)C1=CC=C(C=C1)N | CCOC(=O)c1ccc(N)cc1 | ["CCOC(=O)c1ccc(N)cc1"] | valid | 0 | sider | sider/sider.csv.gz | 316 | 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 |
CCCCCCOC(=O)CCC(=O)CN.Cl | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | CCCCCCOC(=O)CCC(=O)CN.Cl | CCCCCCOC(=O)CCC(=O)CN.Cl | ["CCCCCCOC(=O)CCC(=O)CN.Cl"] | valid | 0 | sider | sider/sider.csv.gz | 326 | 1 |
CCC(C1=CC(=CC=C1)O)C(C)CN(C)C | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CCC(C1=CC(=CC=C1)O)C(C)CN(C)C | CCC(c1cccc(O)c1)C(C)CN(C)C | ["CCC(c1cccc(O)c1)C(C)CN(C)C"] | valid | 0 | sider | sider/sider.csv.gz | 332 | 1 |
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)... | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)... | CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)... | ["CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccccc1)C(C)C)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)... | valid | 0 | sider | sider/sider.csv.gz | 335 | 1 |
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](... | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](... | CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@... | ["CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[... | valid | 0 | sider | sider/sider.csv.gz | 337 | 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 |
C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C | ["CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C"] | valid | 0 | sider | sider/sider.csv.gz | 346 | 1 |
C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3 | O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | ["O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1"] | valid | 0 | sider | sider/sider.csv.gz | 347 | 1 |
CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2 | CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1 | ["CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1"] | valid | 0 | sider | sider/sider.csv.gz | 348 | 1 |
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C4C(CC3(C2(O1)C(=O)CO)C)O)C | CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1 | ["CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1"] | valid | 0 | sider | sider/sider.csv.gz | 352 | 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 |
CS(=O)(=O)OCCCCOS(=O)(=O)C | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | CS(=O)(=O)OCCCCOS(=O)(=O)C | CS(=O)(=O)OCCCCOS(C)(=O)=O | ["CS(=O)(=O)OCCCCOS(C)(=O)=O"] | valid | 0 | sider | sider/sider.csv.gz | 358 | 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 |
CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC | 0 | 0 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 1 | 1 | 1 | CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC | COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O | ["COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O"] | valid | 0 | sider | sider/sider.csv.gz | 375 | 1 |
CCCC(C)(COC(=O)N)COC(=O)NC(C)C | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | CCCC(C)(COC(=O)N)COC(=O)NC(C)C | CCCC(C)(COC(N)=O)COC(=O)NC(C)C | ["CCCC(C)(COC(N)=O)COC(=O)NC(C)C"] | valid | 0 | sider | sider/sider.csv.gz | 382 | 1 |
C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N.C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N | 0 | 1 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 1 | 1 | 1 | 0 | C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCCN)C(=O)NCC(=O)N.C1CC(N(C1)C(=O)C2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N | NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O.NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O | ["NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O.NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O"] | valid | 0 | sider | sider/sider.csv.gz | 389 | 1 |
CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O | 1 | 0 | 0 | 0 | 1 | 0 | 1 | 0 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 1 | 1 | 0 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | CC=CC1=C(N2C(C(C2=O)NC(=O)C(C3=CC=C(C=C3)O)N)SC1)C(=O)O | CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1 | ["CC=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1"] | valid | 0 | sider | sider/sider.csv.gz | 395 | 1 |
C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O | 1 | 1 | 0 | 0 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 1 | 0 | 0 | 1 | 1 | 1 | 0 | 1 | 1 | 1 | 1 | 0 | 0 | 0 | 1 | 1 | C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O | Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1 | ["Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1"] | valid | 0 | sider | sider/sider.csv.gz | 397 | 1 |
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SIDER drug side effects by organ class
Complete untransformed DeepChem source table for SIDER drug side effects by organ class. MoleculeNet is a benchmark view of the original experimental or quantum source.
Processed copy of sider from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.
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)
Data quality
Grade: care (rough; rules on the hub page).
- info: experiment. Label origin from the source's tags.
- warn: multi-source. Compiled from several labs or publications; assay protocols can differ (Walters 2023: 45% of same-compound IC50 pairs from two papers differ by >0.3 log units).
- good: valid structures. Rows RDKit cannot parse (kept in quarantine).
- bad: 48% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
- good: 5% PAINS alerts. Molecules matching PAINS substructures, which often interfere with assays.
- good: 26.3% minority class. Median share of the rarer class across classification tasks.
- good: 100% label coverage. Median share of molecules labelled per task; missing labels are unmeasured, not negative.
- good: 1,427 molecules per task. Median molecules with a label per task.
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_sider |
full | 1,427 | Hepatobiliary disorders (classification, binary; missing is unmeasured), Metabolism and nutrition disorders (classification, binary; missing is unmeasured), Product issues (classification, binary; missing is unmeasured), Eye disorders (classification, binary; missing is unmeasured), Investigations (classification, binary; missing is unmeasured), Musculoskeletal and connective tissue disorders (classification, binary; missing is unmeasured), Gastrointestinal disorders (classification, binary; missing is unmeasured), Social circumstances (classification, binary; missing is unmeasured) and 19 more |
data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.
Load
from torch_molecule.datasets import load_dataset
data = load_dataset("sider")
from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-sider", "000_sider")
Known issues
- 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
Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://github.com/deepchem/deepchem/blob/master/deepchem/molnet/load_function/sider_datasets.py) for its terms before reuse.
Citation
Cite the original study and data source:
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