ID
stringlengths 15
15
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stringlengths 2
433
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stringlengths 27
27
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stringlengths 15
15
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int64 0
11.8k
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stringclasses 1
value | CVfold
float64 0
4
⌀ | NR-AhR
float64 0
1
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float64 0
1
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float64 0
1
⌀ | NR-Aromatase
float64 0
1
⌀ | NR-ER
float64 0
1
⌀ | NR-ER-LBD
float64 0
1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ARE
float64 0
1
⌀ | SR-ATAD5
float64 0
1
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00016344-07
|
Nc1ccc(O)c(C(=O)O)c1
|
KBOPZPXVLCULAV-UHFFFAOYSA-N
|
NCGC00016344-07
| 900
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095792-03
|
Cc1cccc(C(=O)O)c1O
|
WHSXTWFYRGOBGO-UHFFFAOYSA-N
|
NCGC00095792-03
| 901
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160677-02
|
OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1
|
LWPXJPFOEPMIRG-UHFFFAOYSA-N
|
NCGC00160677-02
| 902
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015897-08
|
COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1
|
XKLMZUWKNUAPSZ-UHFFFAOYSA-N
|
NCGC00015897-08
| 903
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091517-06
|
O=C1O[C@H]([C@@H](O)CO)C(O)=C1O
|
CIWBSHSKHKDKBQ-JLAZNSOCSA-N
|
NCGC00091517-06
| 904
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164555-03
|
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1
|
JRURYQJSLYLRLN-BJMVGYQFSA-N
|
NCGC00164555-03
| 905
|
training
| null | null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00013109-03
|
O=S1(=O)OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
|
BELBBZDIHDAJOR-UHFFFAOYSA-N
|
NCGC00013109-03
| 906
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015479-19
|
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
|
TZBJGXHYKVUXJN-UHFFFAOYSA-N
|
NCGC00015479-19
| 907
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00142615-08
|
CNC[C@H](O)c1ccc(O)c(O)c1
|
UCTWMZQNUQWSLP-VIFPVBQESA-N
|
NCGC00142615-08
| 908
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015523-13
|
Oc1ccc(O)cc1
|
QIGBRXMKCJKVMJ-UHFFFAOYSA-N
|
NCGC00015523-13
| 909
|
training
| 3
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00169145-02
|
OC[C@H]1O[C@@H](OCCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
|
ILRCGYURZSFMEG-RKQHYHRCSA-N
|
NCGC00169145-02
| 910
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016360-06
|
Oc1ccc(OCc2ccccc2)cc1
|
VYQNWZOUAUKGHI-UHFFFAOYSA-N
|
NCGC00016360-06
| 911
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00092362-02
|
CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
|
DMJWENQHWZZWDF-PKOBYXMFSA-N
|
NCGC00092362-02
| 912
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162247-06
|
[H][C@@]12CCCC[C@@]13CCN(CC=C)[C@@H]2Cc1ccc(O)cc13
|
OZYUPQUCAUTOBP-QXAKKESOSA-N
|
NCGC00162247-06
| 913
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00021222-06
|
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(=O)CO
|
WHBHBVVOGNECLV-OBQKJFGGSA-N
|
NCGC00021222-06
| 914
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274064-01
|
[H][C@@]12C[C@@H](C)[C@](OC(=O)CCCC)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
SNHRLVCMMWUAJD-OMPPIWKSSA-N
|
NCGC00274064-01
| 915
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179492-03
|
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@@]21C
|
XSFJVAJPIHIPKU-XWCQMRHXSA-N
|
NCGC00179492-03
| 916
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166000-04
|
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I
|
NTHXOOBQLCIOLC-UHFFFAOYSA-N
|
NCGC00166000-04
| 917
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164529-04
|
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
|
VBICKXHEKHSIBG-UHFFFAOYSA-N
|
NCGC00164529-04
| 918
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015938-05
|
O=C(O)c1ccc2ccccc2c1O.OCc1cc(C(O)CNCCCCCCOCCCCc2ccccc2)ccc1O
|
XTZNCVSCVHTPAI-UHFFFAOYSA-N
|
NCGC00015938-05
| 919
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015323-11
|
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
|
HLXQFVXURMXRPU-UHFFFAOYSA-L
|
NCGC00015323-11
| 920
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179456-04
|
C[N+]1(C)CCC(OC(=O)C(O)(c2ccccc2)C2CCCC2)C1.[Br-]
|
VPNYRYCIDCJBOM-UHFFFAOYSA-M
|
NCGC00179456-04
| 921
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015854-10
|
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C.[Br-]
|
XLBIBBZXLMYSFF-UHFFFAOYSA-M
|
NCGC00015854-10
| 922
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016239-04
|
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21.[Br-]
|
PQMWYJDJHJQZDE-UHFFFAOYSA-M
|
NCGC00016239-04
| 923
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181009-02
|
COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1.[Br-]
|
QTSXMEPZSHLZFF-UHFFFAOYSA-M
|
NCGC00181009-02
| 924
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164621-02
|
C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-]
|
PMAHPMMCPXYARU-UHFFFAOYSA-N
|
NCGC00164621-02
| 925
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00261975-01
|
O=C(O)CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
|
MLOSJPZSZWUDSK-UHFFFAOYSA-N
|
NCGC00261975-01
| 926
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262944-01
|
CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
|
GGMMWVHTLAENAS-UHFFFAOYSA-M
|
NCGC00262944-01
| 927
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178896-05
|
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
|
JRRNZNSGDSFFIR-UHFFFAOYSA-M
|
NCGC00178896-05
| 928
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018203-06
|
CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1.[Br-]
|
XEDCWWFPZMHXCM-UHFFFAOYSA-M
|
NCGC00018203-06
| 929
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015862-07
|
CN(C)C(=O)Oc1ccc[n+](C)c1.[Br-]
|
VNYBTNPBYXSMOO-UHFFFAOYSA-M
|
NCGC00015862-07
| 930
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015730-11
|
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
|
LULNWZDBKTWDGK-UHFFFAOYSA-M
|
NCGC00015730-11
| 931
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018171-06
|
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2.[Br-]
|
GKEGFOKQMZHVOW-UHFFFAOYSA-M
|
NCGC00018171-06
| 932
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022697-03
|
C[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
|
CXYRUNPLKGGUJF-RAFJPFSSSA-M
|
NCGC00022697-03
| 933
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00186628-02
|
CCCC[N+]1(C)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12.[Br-]
|
HOZOZZFCZRXYEK-GSWUYBTGSA-M
|
NCGC00186628-02
| 934
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253601-01
|
CCCCCCCC/C=C/C(=O)[O-].CCCCCCCC/C=C/C(=O)[O-].[Ca+2]
|
YCPQJUMVOSDLAJ-JGMJEEPBSA-L
|
NCGC00253601-01
| 935
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094887-05
|
C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1.C[C@H](C(=O)[O-])c1cccc(Oc2ccccc2)c1.O.O.[Ca+2]
|
LZPBLUATTGKZBH-BJEMNLSMSA-L
|
NCGC00094887-05
| 936
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024930-03
|
C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1.[Cl-].[Cl-]
|
DXXUGBPKQDTBQW-UHFFFAOYSA-L
|
NCGC00024930-03
| 937
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015971-05
|
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-]
|
YOEWQQVKRJEPAE-UHFFFAOYSA-L
|
NCGC00015971-05
| 938
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015150-04
|
C[N+](C)(C)CC(=O)O.[Cl-]
|
HOPSCVCBEOCPJZ-UHFFFAOYSA-N
|
NCGC00015150-04
| 939
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015045-09
|
CC(=O)OC(C)C[N+](C)(C)C.[Cl-]
|
JHPHVAVFUYTVCL-UHFFFAOYSA-M
|
NCGC00015045-09
| 940
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015245-10
|
CC(C[N+](C)(C)C)OC(N)=O.[Cl-]
|
XXRMYXBSBOVVBH-UHFFFAOYSA-N
|
NCGC00015245-10
| 941
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018123-07
|
CC(=O)OCC[N+](C)(C)C.[Cl-]
|
JUGOREOARAHOCO-UHFFFAOYSA-M
|
NCGC00018123-07
| 942
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015237-07
|
C[N+](C)(C)CCOC(N)=O.[Cl-]
|
AIXAANGOTKPUOY-UHFFFAOYSA-N
|
NCGC00015237-07
| 943
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015409-11
|
CC[N+](C)(C)c1cccc(O)c1.[Cl-]
|
BXKDSDJJOVIHMX-UHFFFAOYSA-N
|
NCGC00015409-11
| 944
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160378-02
|
CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12.[Cl-]
|
LJZCWOISXLZEEU-UHFFFAOYSA-M
|
NCGC00160378-02
| 945
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263460-01
|
CCCc1ncc(C[n+]2ccccc2C)c(N)n1.Cl.[Cl-]
|
PJBQYZZKGNOKNJ-UHFFFAOYSA-M
|
NCGC00263460-01
| 946
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178480-03
|
COc1cc2c3cc1Oc1cc(ccc1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@@H]3N(C)CC2)CC[N+]1(C)C.Cl.[Cl-]
|
GXFZCDMWGMFGFL-KKXMJGKMSA-N
|
NCGC00178480-03
| 947
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024772-02
|
Nc1c[n+](N2CCOCC2)no1.[Cl-]
|
ZRFWHHCXSSACAW-UHFFFAOYSA-M
|
NCGC00024772-02
| 948
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178286-05
|
C[n+]1ccccc1/C=N/O.[Cl-]
|
HIGSLXSBYYMVKI-UHFFFAOYSA-N
|
NCGC00178286-05
| 949
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167438-02
|
[Cl-].[H][C@]12CC[C@]([H])(C[C@H](OC(=O)C(O)(c3ccccc3)c3ccccc3)C1)[N+]21CCCC1
|
RVCSYOQWLPPAOA-QKYUOBHYSA-M
|
NCGC00167438-02
| 950
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159485-06
|
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Fe+3].[Na+]
|
MKWYFZFMAMBPQK-UHFFFAOYSA-J
|
NCGC00159485-06
| 951
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00182068-04
|
CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
|
DPNNNPAKRZOSMO-UHFFFAOYSA-K
|
NCGC00182068-04
| 952
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00182547-02
|
CNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NC)CC(=O)[O-])CC(=O)[O-].O.[Gd+3]
|
XPCLDSMKWNNKOM-UHFFFAOYSA-K
|
NCGC00182547-02
| 953
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015482-07
|
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC.[I-].[I-].[I-]
|
REEUVFCVXKWOFE-UHFFFAOYSA-K
|
NCGC00015482-07
| 954
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263444-01
|
[H][C@]12Cc3ccc(cc3)Oc3c(OC)c(OC)cc4c3[C@@]([H])(Cc3ccc(OC)c(c3)Oc3cc1c(cc3OC)CC[N+]2(C)C)[N+](C)(C)CC4.[I-].[I-]
|
DIGFQJFCDPKEPF-OIUSMDOTSA-L
|
NCGC00263444-01
| 955
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181356-02
|
C[N+]1(CC2COC(c3ccccc3)(C3CCCCC3)O2)CCCCC1.[I-]
|
YHEWVHONOOWLMW-UHFFFAOYSA-M
|
NCGC00181356-02
| 956
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025122-02
|
CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1.[I-]
|
RDTKUZXIHMTSJO-UEIGIMKUSA-M
|
NCGC00025122-02
| 957
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00160376-02
|
C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1.[I-]
|
MGEPZVLQTPNDCU-UHFFFAOYSA-M
|
NCGC00160376-02
| 958
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094810-04
|
CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O.[K+]
|
WSHYKIAQCMIPTB-UHFFFAOYSA-M
|
NCGC00094810-04
| 959
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178317-03
|
O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
|
DFHAXXVZCFXGOQ-UHFFFAOYSA-K
|
NCGC00178317-03
| 960
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00043225-04
|
O=C([O-])CC(O)C(=O)[O-].[Na+].[Na+]
|
WPUMTJGUQUYPIV-UHFFFAOYSA-L
|
NCGC00043225-04
| 961
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022858-08
|
O=C([O-])c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)[O-])cc(=O)c34)cccc2o1.[Na+].[Na+]
|
VLARUOGDXDTHEH-UHFFFAOYSA-L
|
NCGC00022858-08
| 962
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015844-10
|
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)[O-])C(CCC(=O)[O-])=C4C)c(C)c3C=C.[Na+].[Na+]
|
VWIKDHUBYGYUKW-HXFTUNQESA-L
|
NCGC00015844-10
| 963
|
training
| 4
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00274056-01
|
O=P([O-])(O)C(O)(Cc1cccnc1)P(=O)([O-])O.[Na+].[Na+]
|
ARGHCEVMLACPSI-UHFFFAOYSA-L
|
NCGC00274056-01
| 964
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179380-04
|
CC(O)(P(=O)([O-])O)P(=O)([O-])O.[Na+].[Na+]
|
GWBBVOVXJZATQQ-UHFFFAOYSA-L
|
NCGC00179380-04
| 965
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263961-02
|
O.O.O.[H][C@]12SCC(CSc3nc(=O)c([O-])nn3C)=C(C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)/C(=N\OC)c1csc(N)n1.[Na+].[Na+]
|
XMCDZRXQAGFWAK-PMCOHIMVSA-L
|
NCGC00263961-02
| 966
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022579-05
|
[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)C(C(=O)[O-])c1ccccc1.[Na+].[Na+]
|
RTYJTGSCYUUYAL-YCAHSCEMSA-L
|
NCGC00022579-05
| 967
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016759-04
|
COc1ccc2cc([C@H](C)C(=O)[O-])ccc2c1.[Na+]
|
CDBRNDSHEYLDJV-FVGYRXGTSA-M
|
NCGC00016759-04
| 968
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022248-04
|
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCC(=O)[O-])[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C.[Na+]
|
HHZQLQREDATOBM-CODXZCKSSA-M
|
NCGC00022248-04
| 969
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018113-07
|
O=C([O-])CCCc1ccccc1.[Na+]
|
VPZRWNZGLKXFOE-UHFFFAOYSA-M
|
NCGC00018113-07
| 970
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263571-01
|
O=C([O-])COc1nn(Cc2ccccc2)c2ccccc12.[Na+]
|
GHFGHIKJGVMEFT-UHFFFAOYSA-M
|
NCGC00263571-01
| 971
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249901-01
|
N#CSCC(=O)[O-].[Na+]
|
ULIWJHVQUNGGNZ-UHFFFAOYSA-M
|
NCGC00249901-01
| 972
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178318-04
|
O=S(=O)([O-])CCS.[Na+]
|
XOGTZOOQQBDUSI-UHFFFAOYSA-M
|
NCGC00178318-04
| 973
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178220-05
|
Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.[Na+]
|
DJGAAPFSPWAYTJ-UHFFFAOYSA-M
|
NCGC00178220-05
| 974
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274082-01
|
CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
|
DBMJMQXJHONAFJ-UHFFFAOYSA-M
|
NCGC00274082-01
| 975
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178810-03
|
CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c([O-])c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C.[Na+]
|
WWPRGAYLRGSOSU-RNROJPEYSA-M
|
NCGC00178810-03
| 976
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164568-04
|
CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)[O-])CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.[Na+]
|
LBFBRXGCXUHRJY-HKHDRNBDSA-M
|
NCGC00164568-04
| 977
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262925-01
|
[H][C@@]12CCc3cc(C(C)C)c(S(=O)(=O)O)cc3[C@@]1(C)CCC[C@@]2(C)C(=O)[O-].[Na+]
|
RCVIHORGZULVTN-YGJXXQMASA-M
|
NCGC00262925-01
| 978
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253597-01
|
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])cc1.[Na+]
|
NLUFDZBOHMOBOE-UHFFFAOYSA-M
|
NCGC00253597-01
| 979
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249898-01
|
Cc1ccc(C(=O)C(=O)[O-])cc1C.[Na+]
|
NONMFFAJXFTYER-UHFFFAOYSA-M
|
NCGC00249898-01
| 980
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094811-06
|
Cc1cc(CC(=O)[O-])n(C)c1C(=O)c1ccc(Cl)cc1.[Na+]
|
SEEXPXUCHVGZGU-UHFFFAOYSA-M
|
NCGC00094811-06
| 981
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159518-05
|
COCCCOc1ccnc(CS(=O)c2nc3ccccc3[n-]2)c1C.[Na+]
|
KRCQSTCYZUOBHN-UHFFFAOYSA-N
|
NCGC00159518-05
| 982
|
training
| 0
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00091595-07
|
O.O.O.O.[Na+].[O-]c1ccccc1-c1ccccc1
|
SEVSIOOUCUTMMP-UHFFFAOYSA-M
|
NCGC00091595-07
| 983
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263570-01
|
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)[O-])cc1.O.O.O.O.[Na+]
|
PLHREJBSQUSUCW-UHFFFAOYSA-M
|
NCGC00263570-01
| 984
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263967-02
|
NCCCC(O)(P(=O)([O-])O)P(=O)(O)O.O.O.O.[Na+]
|
DCSBSVSZJRSITC-UHFFFAOYSA-M
|
NCGC00263967-02
| 985
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178815-03
|
Cc1ccc(C(=O)c2ccc(CC(=O)[O-])n2C)cc1.O.O.[Na+]
|
QQILXENAYPUNEA-UHFFFAOYSA-M
|
NCGC00178815-03
| 986
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178877-03
|
O.[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)c1c(OC)cccc1OC.[Na+]
|
NRZPASQBOYNGHR-HWROMZCQSA-M
|
NCGC00178877-03
| 987
|
training
| 0
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00094619-06
|
O=C([O-])CCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1.[Na+]
|
RPLOPBHEZLFENN-HTMVYDOJSA-M
|
NCGC00094619-06
| 988
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178840-05
|
[H][C@]12SC(C)(C)[C@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)c1c(-c2ccccc2Cl)noc1C.[Na+]
|
SCLZRKVZRBKZCR-SLINCCQESA-M
|
NCGC00178840-05
| 989
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263949-02
|
[H][C@]12SC(C)(C)[C@@H](C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccccc1.[Na+]
|
WCMIIGXFCMNQDS-UVINOEOUSA-M
|
NCGC00263949-02
| 990
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159472-05
|
Nc1ccc(C(=O)[O-])c(O)c1.[Na+]
|
FVVDKUPCWXUVNP-UHFFFAOYSA-M
|
NCGC00159472-05
| 991
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253600-01
|
CNC(=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]
|
WCIMWHNSWLLELS-UHFFFAOYSA-M
|
NCGC00253600-01
| 992
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179599-03
|
[H][C@]12SCC(CSc3nnnn3C)=C(C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)[C@H](NC(=O)N1CCN(CC)C(=O)C1=O)c1ccc(O)cc1.[Na+]
|
NCFTXMQPRQZFMZ-WERGMSTESA-M
|
NCGC00179599-03
| 993
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159524-02
|
CCCC(C)C1(CC)C(=O)N=C([S-])NC1=O.[Na+]
|
AWLILQARPMWUHA-UHFFFAOYSA-M
|
NCGC00159524-02
| 994
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274079-01
|
O=c1[n-]c2[nH]c(=O)[nH]c(=O)c2[nH]1.[Na+]
|
NAFSTSRULRIERK-UHFFFAOYSA-M
|
NCGC00274079-01
| 995
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249938-01
|
COCCOc1cccc(S(=O)(=O)[N-]c2ncccn2)c1.[Na+]
|
HCLFWAHLVGHDOL-UHFFFAOYSA-N
|
NCGC00249938-01
| 996
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00163736-04
|
O=[N+]([O-])/N=C1\NCCN1Cc1ccc(Cl)nc1
|
YWTYJOPNNQFBPC-UHFFFAOYSA-N
|
NCGC00163736-04
| 997
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015876-11
|
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1
|
VMXUWOKSQNHOCA-UKTHLTGXSA-N
|
NCGC00015876-11
| 998
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179658-04
|
CC(=O)CC(c1ccc([N+](=O)[O-])cc1)c1c(O)c2ccccc2oc1=O
|
VABCILAOYCMVPS-UHFFFAOYSA-N
|
NCGC00179658-04
| 999
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
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