Tox21 leaderboard and model spaces
Collection
Measuring AI progress in Drug Discovery: model spaces and leaderboard space for the Tox21 Challenge dataset.
β’
12 items
β’
Updated
ID
stringlengths 15
15
| smiles
stringlengths 2
433
| inchikey
stringlengths 27
27
| sdftitle
stringlengths 15
15
| order
int64 0
11.8k
| set
stringclasses 1
value | CVfold
float64 0
4
β | NR-AhR
float64 0
1
β | NR-AR
float64 0
1
β | NR-AR-LBD
float64 0
1
β | NR-Aromatase
float64 0
1
β | NR-ER
float64 0
1
β | NR-ER-LBD
float64 0
1
β | NR-PPAR-gamma
float64 0
1
β | SR-ARE
float64 0
1
β | SR-ATAD5
float64 0
1
β | SR-HSE
float64 0
1
β | SR-MMP
float64 0
1
β | SR-p53
float64 0
1
β |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00178831-03
|
C[n+]1c2cc(N)ccc2cc2ccc(N)cc21.Nc1ccc2cc3ccc(N)cc3nc2c1.[Cl-]
|
PEJLNXHANOHNSU-UHFFFAOYSA-N
|
NCGC00178831-03
| 0
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166114-03
|
O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c([O-])c(Br)cc12.[Na+].[Na+]
|
SEACYXSIPDVVMV-UHFFFAOYSA-L
|
NCGC00166114-03
| 1
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263563-01
|
[H][C@@]1([C@H](C)[C@@]2([H])O[C@@]3(CC[C@@](C)([C@@]4([H])CC[C@@](C)([C@]5([H])O[C@@]([H])([C@@]6([H])O[C@](C)(O)[C@H](C)C[C@@H]6C)C[C@@H]5OC5C[C@H](OC)[C@@H](OC)[C@H](C)O5)O4)O3)C[C@H](O)[C@H]2C)O[C@](O)(CC(=O)[O-])[C@@H](C)[C@H](OC)[C@H]1OC.[NH4+]
|
WQGJEAMPBSZCIF-VEKNOCPUSA-N
|
NCGC00263563-01
| 2
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00013058-02
|
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccccc2)cc1.O=C(O)C(=O)O.O=C([O-])C(=O)O.O=C([O-])C(=O)O
|
CNYGFPPAGUCRIC-UHFFFAOYSA-L
|
NCGC00013058-02
| 3
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00167516-01
|
CC(=O)O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1
|
LYCYLGFSIXIXAB-NUZRHMIVSA-N
|
NCGC00167516-01
| 4
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00018301-05
|
CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1
|
BFCDFTHTSVTWOG-UHFFFAOYSA-N
|
NCGC00018301-05
| 5
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00249897-01
|
Cc1ccc([N+](=O)[O-])[c]2c1[O][Hg]2
|
UEHLXXJAWYWUGI-UHFFFAOYSA-M
|
NCGC00249897-01
| 6
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00016000-18
|
CCN(CC)C(=S)SSC(=S)N(CC)CC
|
AUZONCFQVSMFAP-UHFFFAOYSA-N
|
NCGC00016000-18
| 7
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00181091-01
|
CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12.Cl
|
PBYJDHRFPFHVKZ-UHFFFAOYSA-N
|
NCGC00181091-01
| 8
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00094089-01
|
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
|
MTJLQTFHJIHXIX-GDUXWEAWSA-N
|
NCGC00094089-01
| 9
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00094996-01
|
CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
|
BRJJFBHTDVWTCJ-UHFFFAOYSA-N
|
NCGC00094996-01
| 10
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00263579-01
|
Cl.[H][C@]1([C@@H](O)CNC[C@H](O)[C@]2([H])CCc3cc(F)ccc3O2)CCc2cc(F)ccc2O1
|
JWEXHQAEWHKGCW-BIISKSHESA-N
|
NCGC00263579-01
| 11
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00095016-05
|
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1
|
HQVZOORKDNCGCK-UHFFFAOYSA-N
|
NCGC00095016-05
| 12
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00095192-05
|
CCCCCNC(=N)N/N=C/c1c[nH]c2ccc(OC)cc12
|
IKBKZGMPCYNSLU-RGVLZGJSSA-N
|
NCGC00095192-05
| 13
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00091258-05
|
O=C(CCl)c1ccc(Cl)cc1Cl
|
VYWPPRLJNVHPEU-UHFFFAOYSA-N
|
NCGC00091258-05
| 14
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00263656-01
|
[H][C@@]12CC[C@]3(O)C[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)C[C@@H](O)[C@]3(CO)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@H](C3=CC(=O)OC3)CC[C@]21O
|
LPMXVESGRSUGHW-HBYQJFLCSA-N
|
NCGC00263656-01
| 15
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166121-03
|
CCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
|
CXRFDZFCGOPDTD-UHFFFAOYSA-M
|
NCGC00166121-03
| 16
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00257773-01
|
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1.[Br-]
|
OJIYIVCMRYCWSE-UHFFFAOYSA-M
|
NCGC00257773-01
| 17
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00091023-06
|
CCCCCCCCCCCCCCCC[n+]1ccccc1.[Br-]
|
DVBJBNKEBPCGSY-UHFFFAOYSA-M
|
NCGC00091023-06
| 18
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00091112-09
|
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1.[Cl-]
|
ZXJXZNDDNMQXFV-UHFFFAOYSA-M
|
NCGC00091112-09
| 19
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00167436-02
|
CC1=C(C(=O)OC(C)C)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)=C(N)N1
|
ZKFQEACEUNWPMT-UHFFFAOYSA-N
|
NCGC00167436-02
| 20
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00177980-03
|
Clc1ccc(CO/N=C(\Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1.O=[N+]([O-])O
|
WVNOAGNOIPTWPT-NDUABGMUSA-N
|
NCGC00177980-03
| 21
|
training
| 0
| null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00179665-04
|
[H][C@@]12CCC3=Cc4oncc4C[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@@]1(O)C#C
|
POZRVZJJTULAOH-LHZXLZLDSA-N
|
NCGC00179665-04
| 22
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00344566-01
|
C[C@@H](O[C@H]1OCCN(CC2=NC(=O)N=N2)[C@H]1C1CCC(F)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
|
RRFQFDMDZFLXRY-GTQYJQEFSA-N
|
NCGC00344566-01
| 23
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00015959-09
|
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3
|
INVGWHRKADIJHF-UHFFFAOYSA-N
|
NCGC00015959-09
| 24
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00017112-10
|
Cc1cc(C2CCCCC2)n(O)c(=O)c1.NCCO
|
MBRHNTMUYWQHMR-UHFFFAOYSA-N
|
NCGC00017112-10
| 25
|
training
| 3
| null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00015747-09
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1
|
ZBBHBTPTTSWHBA-UHFFFAOYSA-N
|
NCGC00015747-09
| 26
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00167493-04
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1.Cl.Cl
|
JINNGBXKBDUGQT-UHFFFAOYSA-N
|
NCGC00167493-04
| 27
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00273481-01
|
CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1.Cl
|
RSXZRFHNNTTWCB-UHFFFAOYSA-N
|
NCGC00273481-01
| 28
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00161831-04
|
Cl.[H][C@]1([C@@H](O)c2cc(C(F)(F)F)nc3c(C(F)(F)F)cccc23)CCCCN1
|
WESWYMRNZNDGBX-YLCXCWDSSA-N
|
NCGC00161831-04
| 29
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015889-11
|
Cl.O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
|
BKXVVCILCIUCLG-UHFFFAOYSA-N
|
NCGC00015889-11
| 30
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159424-04
|
CN(C)C(=S)SC(=S)N(C)C
|
REQPQFUJGGOFQL-UHFFFAOYSA-N
|
NCGC00159424-04
| 31
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00091563-12
|
CN(C)C(=S)SSC(=S)N(C)C
|
KUAZQDVKQLNFPE-UHFFFAOYSA-N
|
NCGC00091563-12
| 32
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00015273-19
|
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
|
ZPEIMTDSQAKGNT-UHFFFAOYSA-N
|
NCGC00015273-19
| 33
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00257649-01
|
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
|
GXDALQBWZGODGZ-UHFFFAOYSA-N
|
NCGC00257649-01
| 34
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00262909-01
|
[H][C@@]12Cc3cccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2
|
XDVCLKFLRAWGIT-ADOAZJKMSA-N
|
NCGC00262909-01
| 35
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00096056-02
|
CC(O)C(=O)O.CCOc1ccc2nc3cc(N)ccc3c(N)c2c1.O
|
NYEPHMYJRNWPLA-UHFFFAOYSA-N
|
NCGC00096056-02
| 36
|
training
| 1
| null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00262929-01
|
CCCCCCOC(=O)/N=C(/N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1
|
KSGXQBZTULBEEQ-UHFFFAOYSA-N
|
NCGC00262929-01
| 37
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159441-03
|
[H][C@]12CC[C@]3([H])[C@]([H])(C[C@@H](O)[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]43O)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2
|
OBATZBGFDSVCJD-LALPQLPRSA-N
|
NCGC00159441-03
| 38
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00142623-04
|
[H][C@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@]34O)[C@@]1(C)CC[C@H](O[C@H]1C[C@H](O)[C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O1)C2
|
WDJUZGPOPHTGOT-XUDUSOBPSA-N
|
NCGC00142623-04
| 39
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00344555-01
|
[H][C@]12CC[C@]3(C)[C@@H](c4ccc(=O)oc4)CC[C@]3(O)[C@]1([H])CCC1=C[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]12C
|
MYEJFUXQJGHEQK-ALRJYLEOSA-N
|
NCGC00344555-01
| 40
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016258-06
|
CC1=CC(=O)c2ccccc2C1=O
|
MJVAVZPDRWSRRC-UHFFFAOYSA-N
|
NCGC00016258-06
| 41
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00159476-09
|
O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O
|
KVSKGMLNBAPGKH-UHFFFAOYSA-N
|
NCGC00159476-09
| 42
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00160275-03
|
Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O
|
ABLACSIRCKEUOB-UHFFFAOYSA-N
|
NCGC00160275-03
| 43
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166120-02
|
CCCCCCCCCCCCCCCC[N+](C)(C)CC.[Br-]
|
VUFOSBDICLTFMS-UHFFFAOYSA-M
|
NCGC00166120-02
| 44
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00016373-08
|
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1.[Cl-]
|
UREZNYTWGJKWBI-UHFFFAOYSA-M
|
NCGC00016373-08
| 45
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00016789-06
|
Cc1cc(OCCOCC[N+](C)(C)Cc2ccccc2)ccc1C(C)(C)CC(C)(C)C.[Cl-]
|
WYWSKWZUWZLELX-UHFFFAOYSA-M
|
NCGC00016789-06
| 46
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00018250-06
|
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
|
CRKGMGQUHDNAPB-UHFFFAOYSA-N
|
NCGC00018250-06
| 47
|
training
| 0
| null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00253588-01
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OC(C)(C)C
|
UIVFUQKYVFCEKJ-OPTOVBNMSA-N
|
NCGC00253588-01
| 48
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00015096-17
|
CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1
|
IYIKLHRQXLHMJQ-UHFFFAOYSA-N
|
NCGC00015096-17
| 49
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00161420-06
|
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C.Cl.Cl
|
MTJLQTFHJIHXIX-GDUXWEAWSA-N
|
NCGC00161420-06
| 50
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00260347-01
|
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2.Cl
|
NZFNXWQNBYZDAQ-UHFFFAOYSA-N
|
NCGC00260347-01
| 51
|
training
| null | null | 0
| null | null | null | null | null | null | null | null | null | null |
NCGC00166070-02
|
CCCCCCCCCCOCC(O)CN.Cl
|
JZGHZXCZUAJOSA-UHFFFAOYSA-N
|
NCGC00166070-02
| 52
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167430-04
|
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1
|
QXHHHPZILQDDPS-UHFFFAOYSA-N
|
NCGC00167430-04
| 53
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00016710-05
|
CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1.O=C(O)/C=C/C(=O)O
|
PMGQWSIVQFOFOQ-YKVZVUFRSA-N
|
NCGC00016710-05
| 54
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016059-13
|
CSc1ccc2c(c1)N(CCC1CCCCN1C)c1ccccc1S2
|
KLBQZWRITKRQQV-UHFFFAOYSA-N
|
NCGC00016059-13
| 55
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00161621-03
|
[H][C@]12Cc3ccc(cc3)Oc3cc(ccc3OC)C[C@]3([H])c4cc(c(OC)cc4CCN3C)Oc3c4c(cc(c31)CCN2C)OCO4
|
YVPXVXANRNDGTA-WDYNHAJCSA-N
|
NCGC00161621-03
| 56
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00162179-08
|
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
|
NJMYODHXAKYRHW-DVZOWYKESA-N
|
NCGC00162179-08
| 57
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00181782-03
|
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1
|
GZKLJWGUPQBVJQ-UHFFFAOYSA-N
|
NCGC00181782-03
| 58
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263542-01
|
NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21
|
IZSFDUMVCVVWKW-UHFFFAOYSA-N
|
NCGC00263542-01
| 59
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167547-02
|
CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O
|
HZLCGUXUOFWCCN-UHFFFAOYSA-N
|
NCGC00167547-02
| 60
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00164631-05
|
CCN(CC)CCNC(=O)C1C(C)=NC(/C=C2\C(=O)Nc3ccc(F)cc32)=C1C.O=C(O)CC(O)C(=O)O
|
GFZBJFWXHCSNPX-HBPAQXCTSA-N
|
NCGC00164631-05
| 61
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166245-04
|
Nc1ccc2cc3ccc(N)cc3nc2c1.Nc1ccc2cc3ccc(N)cc3nc2c1.O=S(=O)(O)O
|
YADYXCVYLIKQJX-UHFFFAOYSA-N
|
NCGC00166245-04
| 62
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253592-01
|
Cc1cc(O)c2ccccc2c1O
|
ZJTLZYDQJHKRMQ-UHFFFAOYSA-N
|
NCGC00253592-01
| 63
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00181767-03
|
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
|
MIQPIUSUKVNLNT-UHFFFAOYSA-N
|
NCGC00181767-03
| 64
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016345-08
|
Cc1cc(=O)oc2cc(O)ccc12
|
HSHNITRMYYLLCV-UHFFFAOYSA-N
|
NCGC00016345-08
| 65
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00164283-07
|
CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-]
|
LZZYPRNAOMGNLH-UHFFFAOYSA-M
|
NCGC00164283-07
| 66
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00187943-02
|
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.O.O.[Cl-]
|
YLPZVNXGKBIJBW-UHFFFAOYSA-M
|
NCGC00187943-02
| 67
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166247-02
|
CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21.[I-]
|
QWYZFXLSWMXLDM-UHFFFAOYSA-M
|
NCGC00166247-02
| 68
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00179596-03
|
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1.O=[N+]([O-])O
|
ZHPWRQIPPNZNML-UHFFFAOYSA-N
|
NCGC00179596-03
| 69
|
training
| 0
| null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00166146-02
|
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])c3ccc(OC4CCCC4)cc3CC[C@@]21[H]
|
PWZUUYSISTUNDW-VAFBSOEGSA-N
|
NCGC00166146-02
| 70
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00261967-01
|
[H][C@@]12CC[C@](O)(C(=O)COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
SBQAKZYUNWNIRL-WIPKXTQKSA-N
|
NCGC00261967-01
| 71
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00018254-08
|
c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1
|
OCAPBUJLXMYKEJ-UHFFFAOYSA-N
|
NCGC00018254-08
| 72
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00182055-03
|
CC(=O)O.Cc1c(-c2ccc(O)cc2)n(Cc2ccc(OCCN3CCCCCC3)cc2)c2ccc(O)cc12
|
OMZAMQFQZMUNTP-UHFFFAOYSA-N
|
NCGC00182055-03
| 73
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00166290-03
|
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO
|
ONJQDTZCDSESIW-UHFFFAOYSA-N
|
NCGC00166290-03
| 74
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00167490-03
|
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
|
DYLGFOYVTXJFJP-MYYYXRDXSA-N
|
NCGC00167490-03
| 75
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016622-08
|
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12
|
MFZWMTSUNYWVBU-UHFFFAOYSA-N
|
NCGC00016622-08
| 76
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015838-06
|
CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.Cl
|
ZFWVWZODBGTOIL-UHFFFAOYSA-N
|
NCGC00015838-06
| 77
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00025187-02
|
C[C@@H]1CN(CCCn2c3ccccc3c3ccccc32)C[C@H](C)N1.Cl.Cl
|
ZWHRZGHGYMUSRM-VWDRLOGHSA-N
|
NCGC00025187-02
| 78
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00186653-01
|
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl.Cl
|
BXDAOUXDMHXPDI-UHFFFAOYSA-N
|
NCGC00186653-01
| 79
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00025302-02
|
Cl.O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1
|
JFPPLMAMMZZOEA-UHFFFAOYSA-N
|
NCGC00025302-02
| 80
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00262908-01
|
O=c1[nH]sc2cc(Cl)ccc12
|
POPOYOKQQAEISW-UHFFFAOYSA-N
|
NCGC00262908-01
| 81
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00015619-13
|
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
|
JCCNYMKQOSZNPW-UHFFFAOYSA-N
|
NCGC00015619-13
| 82
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00179642-03
|
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1
|
MPIPASJGOJYODL-UHFFFAOYSA-N
|
NCGC00179642-03
| 83
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00013683-06
|
CN(C)CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21
|
WSPOMRSOLSGNFJ-VGOFMYFVSA-N
|
NCGC00013683-06
| 84
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015563-13
|
CN(C)CCCN1c2ccccc2CCc2ccccc21
|
BCGWQEUPMDMJNV-UHFFFAOYSA-N
|
NCGC00015563-13
| 85
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179536-02
|
CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
|
JQXXHWHPUNPDRT-WLSIYKJHSA-N
|
NCGC00179536-02
| 86
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160483-02
|
CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1
|
DOUQJBPSTIKRPH-UHFFFAOYSA-N
|
NCGC00160483-02
| 87
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016913-14
|
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1
|
GXDALQBWZGODGZ-UHFFFAOYSA-N
|
NCGC00016913-14
| 88
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167729-03
|
O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21
|
ILNRQFBVVQUOLP-UHFFFAOYSA-N
|
NCGC00167729-03
| 89
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00015856-10
|
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
|
DSKIOWHQLUWFLG-SPIKMXEPSA-N
|
NCGC00015856-10
| 90
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00181016-04
|
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
|
NAVMQTYZDKMPEU-UHFFFAOYSA-N
|
NCGC00181016-04
| 91
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00274067-01
|
CC1=NN(c2ccc(C)c(C)c2)C(=O)/C1=N/Nc1cccc(-c2cccc(C(=O)O)c2)c1O
|
XDXWLKQMMKQXPV-HPNDGRJYSA-N
|
NCGC00274067-01
| 92
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00263543-01
|
[H][C@@]12N(C=O)c3cc(OC)c([C@@]4(C(=O)OC)C[C@@H]5C[N@](CCc6c4[nH]c4ccccc64)C[C@](O)(CC)C5)cc3[C@@]13CCN1CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@]13[H]
|
OGWKCGZFUXNPDA-XQKSVPLYSA-N
|
NCGC00263543-01
| 93
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263581-01
|
[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])CC[C@]4(C)O)[C@@]1(C)C/C(=C/O)C(=O)C2
|
ICMWWNHDUZJFDW-DHODBPELSA-N
|
NCGC00263581-01
| 94
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00095264-04
|
Oc1c(Cl)cc(Cl)c2cccnc12
|
WDFKMLRRRCGAKS-UHFFFAOYSA-N
|
NCGC00095264-04
| 95
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00253604-01
|
[H][C@]12C[C@@H](OC(=O)/C=C/c3ccc(O)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])c3[nH]c4cc(OC)ccc4c3CCN1C2
|
MMUMZMIKZXSFSD-ADSVITMPSA-N
|
NCGC00253604-01
| 96
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00025349-05
|
[H][C@@]12Cc3ccc(O)c(O)c3-c3cccc(c31)CCN2C
|
VMWNQDUVQKEIOC-CYBMUJFWSA-N
|
NCGC00025349-05
| 97
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00344543-01
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O[C@@H]2CCCCO2)[C@H](C)O1
|
KMSKQZKKOZQFFG-YXRRJAAWSA-N
|
NCGC00344543-01
| 98
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015826-13
|
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
|
RGCVKNLCSQQDEP-UHFFFAOYSA-N
|
NCGC00015826-13
| 99
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
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