ID
stringlengths 15
15
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stringlengths 2
433
| inchikey
stringlengths 27
27
| sdftitle
stringlengths 15
15
| order
int64 0
11.8k
| set
stringclasses 1
value | CVfold
float64 0
4
⌀ | NR-AhR
float64 0
1
⌀ | NR-AR
float64 0
1
⌀ | NR-AR-LBD
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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00094646-04
|
c1ccc2c(c1)sc1ccccc12
|
IYYZUPMFVPLQIF-UHFFFAOYSA-N
|
NCGC00094646-04
| 700
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094719-08
|
C1N2CN3CN1CN(C2)C3
|
VKYKSIONXSXAKP-UHFFFAOYSA-N
|
NCGC00094719-08
| 701
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024504-09
|
C=C(C)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
|
VLSMHEGGTFMBBZ-OOZYFLPDSA-N
|
NCGC00024504-09
| 702
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179445-03
|
[H][C@@]12C=CC3=CC(=O)CC[C@@]3(C)[C@]1([H])CC[C@]1(C)[C@@H](C(C)=O)CC[C@@]21[H]
|
JGMOKGBVKVMRFX-HQZYFCCVSA-N
|
NCGC00179445-03
| 703
|
training
| 3
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00018122-11
|
CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O
|
MWYHLEQJTQJHSS-UHFFFAOYSA-N
|
NCGC00018122-11
| 704
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166138-04
|
[H][C@@]12CCC3=C[C@@H](OC(C)=O)CC[C@]3([H])[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C#C)OC(C)=O
|
ONKUMRGIYFNPJW-KIEAKMPYSA-N
|
NCGC00166138-04
| 705
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00022391-05
|
CC(=O)OC[C@H]1O[C@@H](n2ncc(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
|
QQOBRRFOVWGIMD-OJAKKHQRSA-N
|
NCGC00022391-05
| 706
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016522-10
|
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1
|
KHOITXIGCFIULA-UHFFFAOYSA-N
|
NCGC00016522-10
| 707
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159420-04
|
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1
|
PHPUXYRXPHEJDF-UHFFFAOYSA-N
|
NCGC00159420-04
| 708
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249885-01
|
[H][C@@]12CCc3cc(OC(C)=O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
|
FHXBMXJMKMWVRG-SLHNCBLASA-N
|
NCGC00249885-01
| 709
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159320-04
|
[H][C@@]12C[C@@H](OC(C)=O)[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
XGMPVBXKDAHORN-RBWIMXSLSA-N
|
NCGC00159320-04
| 710
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015529-15
|
CC(C)Cc1ccc(C(C)C(=O)O)cc1
|
HEFNNWSXXWATRW-UHFFFAOYSA-N
|
NCGC00015529-15
| 711
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015578-12
|
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1
|
DKYWVDODHFEZIM-UHFFFAOYSA-N
|
NCGC00015578-12
| 712
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015766-13
|
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1
|
WYWIFABBXFUGLM-UHFFFAOYSA-N
|
NCGC00015766-13
| 713
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00093560-05
|
[H][C@@]12CC[C@@]3([H])NC(=O)C=C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)NC(C)(C)C)CC[C@@]21[H]
|
DBEPLOCGEIEOCV-WSBQPABSSA-N
|
NCGC00093560-05
| 714
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00021623-05
|
CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2
|
VWPOSFSPZNDTMJ-UCWKZMIHSA-N
|
NCGC00021623-05
| 715
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178741-03
|
CC(C)[C@H]1CC[C@H](C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1
|
OELFLUMRDSZNSF-BRWVUGGUSA-N
|
NCGC00178741-03
| 716
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015389-14
|
CC(C)c1cccc(C(C)C)c1O
|
OLBCVFGFOZPWHH-UHFFFAOYSA-N
|
NCGC00015389-14
| 717
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015713-13
|
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1
|
PVHUJELLJLJGLN-UHFFFAOYSA-N
|
NCGC00015713-13
| 718
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015418-09
|
CCC1(C)CC(=O)NC1=O
|
HAPOVYFOVVWLRS-UHFFFAOYSA-N
|
NCGC00015418-09
| 719
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253770-01
|
[H][C@]1(OCC)O[C@]2([H])OC3(C)CC[C@]4([H])[C@@]2(OO3)[C@@]([H])(CC[C@@]4([H])C)[C@@]1([H])C
|
NLYNIRQVMRLPIQ-BVCZABNKSA-N
|
NCGC00253770-01
| 720
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094985-05
|
Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
|
ZEFNOZRLAWVAQF-UHFFFAOYSA-N
|
NCGC00094985-05
| 721
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016829-09
|
Cc1cc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)no1
|
YYUAYBYLJSNDCX-UHFFFAOYSA-N
|
NCGC00016829-09
| 722
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253627-01
|
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1
|
KQOXLKOJHVFTRN-UHFFFAOYSA-N
|
NCGC00253627-01
| 723
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164497-02
|
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1
|
XTOBSLUVJNOXGB-UHFFFAOYSA-N
|
NCGC00164497-02
| 724
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166212-02
|
Cc1ccc(Cl)c(O)c1
|
SMFHPCZZAAMJJO-UHFFFAOYSA-N
|
NCGC00166212-02
| 725
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018275-05
|
Cc1ncc([N+](=O)[O-])n1CC(O)CCl
|
IPWKIXLWTCNBKN-UHFFFAOYSA-N
|
NCGC00018275-05
| 726
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274066-01
|
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)o1
|
CZFFBEXEKNGXKS-UHFFFAOYSA-N
|
NCGC00274066-01
| 727
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263878-02
|
Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1
|
ZRVUJXDFFKFLMG-UHFFFAOYSA-N
|
NCGC00263878-02
| 728
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253763-01
|
Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1
|
QQKNSPHAFATFNQ-UHFFFAOYSA-N
|
NCGC00253763-01
| 729
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00262960-01
|
[H][C@@]12CC[C@](OC(=O)CCC)(C(=O)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
|
NYLJGSLNIOEAHY-FZNHGJLXSA-N
|
NCGC00262960-01
| 730
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179619-06
|
CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
|
TYQXKHPOXXXCTP-CSLYCKPJSA-N
|
NCGC00179619-06
| 731
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015834-19
|
CCC1(c2ccccc2)C(=O)NCNC1=O
|
DQMZLTXERSFNPB-UHFFFAOYSA-N
|
NCGC00015834-19
| 732
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253675-01
|
CCCC(CCC)(C(=O)OCC)C(=O)OCC
|
NNDOHYGFLASMFR-UHFFFAOYSA-N
|
NCGC00253675-01
| 733
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166213-02
|
CCCCCCCCCCC(CO)CCCCCCCC
|
LEACJMVNYZDSKR-UHFFFAOYSA-N
|
NCGC00166213-02
| 734
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166024-02
|
CCCCCCCCCCCCCCCCN
|
FJLUATLTXUNBOT-UHFFFAOYSA-N
|
NCGC00166024-02
| 735
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253710-01
|
[H][C@@]12CCc3cc(OCCC)ccc3[C@@]1([H])CC[C@]1(C)C(OC)CC[C@@]21[H]
|
IUWKNLFTJBHTSD-QIKJAYGVSA-N
|
NCGC00253710-01
| 736
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253760-01
|
CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1
|
VXTGHWHFYNYFFV-UHFFFAOYSA-N
|
NCGC00253760-01
| 737
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249883-01
|
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@]([H])(O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
|
FWFVLWGEFDIZMJ-FOMYWIRZSA-N
|
NCGC00249883-01
| 738
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016338-10
|
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1
|
PUFQVTATUTYEAL-UHFFFAOYSA-N
|
NCGC00016338-10
| 739
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015403-05
|
CCOC(=O)c1cnc2c(cnn2CC)c1NN=C(C)C.Cl
|
GQJUGJHJUZSJLZ-UHFFFAOYSA-N
|
NCGC00015403-05
| 740
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00093976-08
|
CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O.Cl
|
JVHPTYWUBOQMBP-RVFAQHLVSA-N
|
NCGC00093976-08
| 741
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00016101-10
|
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1.Cl
|
YGWFCQYETHJKNX-UHFFFAOYSA-N
|
NCGC00016101-10
| 742
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016551-04
|
CCCNC(C)(C)COC(=O)c1ccccc1.Cl
|
LKHWKAGQNOMUFQ-UHFFFAOYSA-N
|
NCGC00016551-04
| 743
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179372-03
|
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C.Cl
|
VWENUKHWZBZSLW-UHFFFAOYSA-N
|
NCGC00179372-03
| 744
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178395-04
|
CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1.Cl
|
RBGWCEWDAHDPEH-UHFFFAOYSA-N
|
NCGC00178395-04
| 745
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00017354-07
|
Cl.Cl.[H][C@@]12O[C@H](C)CC(=O)[C@]1(O)O[C@]1([H])[C@@H](NC)[C@@H](O)[C@@H](NC)[C@H](O)[C@@]1([H])O2
|
FOGDPGQSHLLYIK-XYQGXRRISA-N
|
NCGC00017354-07
| 746
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166140-02
|
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O.Cl.Cl
|
HRZWYHGGJOWGRI-UHFFFAOYSA-N
|
NCGC00166140-02
| 747
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160422-02
|
CC(C)(N)Cc1ccc(Cl)cc1.Cl
|
WEJDYJKJPUPMLH-UHFFFAOYSA-N
|
NCGC00160422-02
| 748
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016672-04
|
CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1.Cl
|
VEYWWAGBHABATA-UHFFFAOYSA-N
|
NCGC00016672-04
| 749
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016528-05
|
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1.Cl
|
SARMGXPVOFNNNG-UHFFFAOYSA-N
|
NCGC00016528-05
| 750
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160424-02
|
CC(Cc1ccccc1)NCc1ccccc1Cl.Cl
|
ASTCUURTJCZRSC-UHFFFAOYSA-N
|
NCGC00160424-02
| 751
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091835-10
|
CN(CCCl)CCCl.Cl
|
QZIQJVCYUQZDIR-UHFFFAOYSA-N
|
NCGC00091835-10
| 752
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00178520-03
|
CN(Cc1cc(Br)cc(Br)c1N)C1CCCCC1.Cl
|
UCDKONUHZNTQPY-UHFFFAOYSA-N
|
NCGC00178520-03
| 753
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166308-02
|
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1.Cl
|
JFMGBGLSDVIOHL-UHFFFAOYSA-N
|
NCGC00166308-02
| 754
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016395-06
|
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1.Cl
|
LPRLDRXGWKXRMQ-UHFFFAOYSA-N
|
NCGC00016395-06
| 755
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274063-01
|
COc1ccc(-c2nc3cc(C4=NNC(=O)CC4C)ccc3[nH]2)cc1.Cl
|
OJLOGBZTFKPHDQ-UHFFFAOYSA-N
|
NCGC00274063-01
| 756
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178238-05
|
COc1ccc(OC)c(C(O)CNC(=O)CN)c1.Cl
|
MGCQZNBCJBRZDT-UHFFFAOYSA-N
|
NCGC00178238-05
| 757
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015810-12
|
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
|
UOTMYNBWXDUBNX-UHFFFAOYSA-N
|
NCGC00015810-12
| 758
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00161399-03
|
COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2.Cl
|
UDKSNBMNKLDHNK-UHFFFAOYSA-N
|
NCGC00161399-03
| 759
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167574-03
|
Cl.FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1
|
WVHBEIJGAINUBW-UHFFFAOYSA-N
|
NCGC00167574-03
| 760
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00177995-02
|
Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
|
KNWODGJQLCISLC-UHFFFAOYSA-N
|
NCGC00177995-02
| 761
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00168784-03
|
Cl.Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1
|
OKKDEIYWILRZIA-OSZBKLCCSA-N
|
NCGC00168784-03
| 762
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159378-04
|
Cl.NNc1ccccc1
|
JOVOSQBPPZZESK-UHFFFAOYSA-N
|
NCGC00159378-04
| 763
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016026-10
|
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC.Cl
|
IWSWDOUXSCRCKW-UHFFFAOYSA-N
|
NCGC00016026-10
| 764
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263576-01
|
Cl.[H]C(CC(C)C)(NC(=O)CNC(=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@@]1([H])CCC(=O)N1)C(=O)N[C@]([H])(CCCNC(=N)N)C(=O)N1CCC[C@]1([H])C(=O)NCC(N)=O
|
UPRWQSQENCASAD-VWXCRWSYSA-N
|
NCGC00263576-01
| 765
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095152-09
|
COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC.Cl
|
YTNKWDJILNVLGX-UHFFFAOYSA-N
|
NCGC00095152-09
| 766
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00182965-05
|
Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CC2C=CC1C2
|
RDNLAULGBSQZMP-UHFFFAOYSA-N
|
NCGC00182965-05
| 767
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263918-03
|
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](C)O1.Cl
|
MWWSFMDVAYGXBV-RUELKSSGSA-N
|
NCGC00263918-03
| 768
|
training
| 0
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015012-09
|
CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
|
FZSPJBYOKQPKCD-UHFFFAOYSA-N
|
NCGC00015012-09
| 769
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016868-12
|
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
|
FSQKKOOTNAMONP-UHFFFAOYSA-N
|
NCGC00016868-12
| 770
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00027930-07
|
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1
|
YHXISWVBGDMDLQ-UHFFFAOYSA-N
|
NCGC00027930-07
| 771
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091071-08
|
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1
|
YVGGHNCTFXOJCH-UHFFFAOYSA-N
|
NCGC00091071-08
| 772
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00021152-06
|
OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
|
ZQDWXGKKHFNSQK-UHFFFAOYSA-N
|
NCGC00021152-06
| 773
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181350-03
|
Clc1ccc(Nc2nnc(Cc3ccncc3)c3ccccc23)cc1
|
YCOYDOIWSSHVCK-UHFFFAOYSA-N
|
NCGC00181350-03
| 774
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00178168-04
|
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21
|
AAOVKJBEBIDNHE-UHFFFAOYSA-N
|
NCGC00178168-04
| 775
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00092377-04
|
Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
|
JGPJQFOROWSRRS-UHFFFAOYSA-N
|
NCGC00092377-04
| 776
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166203-02
|
ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl
|
DAASOABUJRMZAD-UHFFFAOYSA-N
|
NCGC00166203-02
| 777
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016957-05
|
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
|
MNIPYSSQXLZQLJ-UHFFFAOYSA-N
|
NCGC00016957-05
| 778
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015226-12
|
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1
|
JWBOIMRXGHLCPP-UHFFFAOYSA-N
|
NCGC00015226-12
| 779
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00014684-04
|
Clc1ccccc1-c1nc(-c2ccncc2)no1
|
YXVGPSQAIBDQJD-UHFFFAOYSA-N
|
NCGC00014684-04
| 780
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00022019-03
|
[H][C@@]12C[C@H](C)[C@](OC(=O)CCC)(C(=O)CCl)[C@@]1(C)CC(=O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
FBRAWBYQGRLCEK-AVVSTMBFSA-N
|
NCGC00022019-03
| 781
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00249935-01
|
CC(=O)N(CC(=O)N(C)C)c1ccccc1
|
KEVKBVWYVMVEBG-UHFFFAOYSA-N
|
NCGC00249935-01
| 782
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249914-01
|
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1
|
FYJJXENSONZJRG-UHFFFAOYSA-N
|
NCGC00249914-01
| 783
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253751-01
|
CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1
|
RHUWRJWFHUKVED-UHFFFAOYSA-N
|
NCGC00253751-01
| 784
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00182081-04
|
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
|
HDOZVRUNCMBHFH-UHFFFAOYSA-N
|
NCGC00182081-04
| 785
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095124-08
|
CN(CCOc1ccc(CC2SC(=O)NC2=O)cc1)c1ccccn1
|
YASAKCUCGLMORW-UHFFFAOYSA-N
|
NCGC00095124-08
| 786
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015252-12
|
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1
|
JJCFRYNCJDLXIK-UHFFFAOYSA-N
|
NCGC00015252-12
| 787
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181341-02
|
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21.[H]/C(C(=O)O)=C(/[H])C(=O)O.[H]/C(C(=O)O)=C(/[H])C(=O)O
|
FWLKKPKZQYVAFR-LVEZLNDCSA-N
|
NCGC00181341-02
| 788
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160388-04
|
CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1
|
OBWGMKKHCLHVIE-UHFFFAOYSA-N
|
NCGC00160388-04
| 789
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00096077-06
|
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1
|
KVWDHTXUZHCGIO-UHFFFAOYSA-N
|
NCGC00096077-06
| 790
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00017326-05
|
[H][C@@]1([C@]2([H])c3cc4c(cc3CCN2C)OCO4)OC(=O)c2c1ccc(OC)c2OC
|
JZUTXVTYJDCMDU-RBUKOAKNSA-N
|
NCGC00017326-05
| 791
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016058-07
|
CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)c1cc(Cl)cc(Cl)c1)C2
|
MNJNPLVXBISNSX-WDNDVIMCSA-N
|
NCGC00016058-07
| 792
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167513-04
|
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
|
UHTHHESEBZOYNR-UHFFFAOYSA-N
|
NCGC00167513-04
| 793
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160400-02
|
CNc1c2c(nn1C)CCCC2
|
NKDJNEGDJVXHKM-UHFFFAOYSA-N
|
NCGC00160400-02
| 794
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015708-15
|
CNCCCC12CCC(c3ccccc31)c1ccccc12
|
QSLMDECMDJKHMQ-UHFFFAOYSA-N
|
NCGC00015708-15
| 795
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249607-02
|
COC(=O)C(Cl)C(=O)OC
|
LNBQBURECUEBKZ-UHFFFAOYSA-N
|
NCGC00249607-02
| 796
|
training
| 2
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00016418-15
|
COc1c2occc2cc2ccc(=O)oc12
|
QXKHYNVANLEOEG-UHFFFAOYSA-N
|
NCGC00016418-15
| 797
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016747-07
|
COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC
|
QVZCXCJXTMIDME-UHFFFAOYSA-N
|
NCGC00016747-07
| 798
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00344584-01
|
COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
|
SGTNSNPWRIOYBX-UHFFFAOYSA-N
|
NCGC00344584-01
| 799
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
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