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
⌀ | 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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00164577-02
|
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21
|
GWUSZQUVEVMBPI-UHFFFAOYSA-N
|
NCGC00164577-02
| 1,000
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159358-03
|
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1
|
KJONHKAYOJNZEC-UHFFFAOYSA-N
|
NCGC00159358-03
| 1,001
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00261977-01
|
O=[N+]([O-])c1cncn1CCN1CCOCC1
|
MDJFHRLTPRPZLY-UHFFFAOYSA-N
|
NCGC00261977-01
| 1,002
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178830-05
|
[H][C@]12OC[C@@H](O[N+](=O)[O-])[C@@]1([H])OC[C@@H]2O[N+](=O)[O-]
|
MOYKHGMNXAOIAT-JGWLITMVSA-N
|
NCGC00178830-05
| 1,003
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249933-01
|
C[N+]([O-])(CCCl)CCCl
|
AFLXUQUGROGEFA-UHFFFAOYSA-N
|
NCGC00249933-01
| 1,004
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166106-03
|
O=C(O)c1ccc[n+]([O-])c1
|
FJCFFCXMEXZEIM-UHFFFAOYSA-N
|
NCGC00166106-03
| 1,005
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166237-02
|
[O-][n+]1cccc(CO)c1
|
LQYJAVWWKTWWKN-UHFFFAOYSA-N
|
NCGC00166237-02
| 1,006
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015831-06
|
C[NH+](C)CCC(c1ccccc1)c1cccc[nH+]1.O=C([O-])/C=C\C(=O)[O-]
|
SSOXZAQUVINQSA-BTJKTKAUSA-N
|
NCGC00015831-06
| 1,007
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016283-04
|
COS(=O)(=O)[O-].C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1
|
BREMLQBSKCSNNH-UHFFFAOYSA-M
|
NCGC00016283-04
| 1,008
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253568-01
|
CCCCCCCC(=O)[O-].CCCCCCCC(=O)[O-].[Zn+2]
|
CHJMFFKHPHCQIJ-UHFFFAOYSA-L
|
NCGC00253568-01
| 1,009
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016666-06
|
Br.COc1c2c(cc3c1OCO3)CCN(C)C2
|
VMLDPXIOBIJNAW-UHFFFAOYSA-N
|
NCGC00016666-06
| 1,010
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179630-03
|
Br.CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(O)c1ccccc1)C2
|
DWSGTFTVBLXELC-RDYJJYPNSA-N
|
NCGC00179630-03
| 1,011
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024357-07
|
Br.CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
|
WTGQALLALWYDJH-MOUKNHLCSA-N
|
NCGC00024357-07
| 1,012
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262958-01
|
[H][C@]1(O)[C@]([H])(O)[C@@]([H])(n2cc(/C=C\Br)c(=O)[nH]c2=O)O[C@]1([H])CO
|
GCQYYIHYQMVWLT-YNYOGKQOSA-N
|
NCGC00262958-01
| 1,013
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00090868-05
|
FC(F)(F)C(Cl)Br
|
BCQZXOMGPXTTIC-UHFFFAOYSA-N
|
NCGC00090868-05
| 1,014
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00273564-01
|
Nc1nc(=O)c(Br)c(-c2ccccc2)[nH]1
|
CIUUIPMOFZIWIZ-UHFFFAOYSA-N
|
NCGC00273564-01
| 1,015
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00090770-09
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1Br
|
WOVKYSAHUYNSMH-RRKCRQDMSA-N
|
NCGC00090770-09
| 1,016
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164530-03
|
CCNC(=O)/C=C/c1cccc(Br)c1
|
LDCXGZCEMNMWIL-VOTSOKGWSA-N
|
NCGC00164530-03
| 1,017
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00017259-07
|
[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1(OC)C[C@@H](COC(=O)c1cncc(Br)c1)CN2C
|
YSEXMKHXIOCEJA-FVFQAYNVSA-N
|
NCGC00017259-07
| 1,018
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016069-13
|
Brc1c(NC2=NCCN2)ccc2nccnc12
|
XYLJNLCSTIOKRM-UHFFFAOYSA-N
|
NCGC00016069-13
| 1,019
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00248061-02
|
O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21
|
SXONDGSPUVNZLO-UHFFFAOYSA-N
|
NCGC00248061-02
| 1,020
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253596-01
|
C#CC(O)(/C=C\Cl)CC
|
ZEHYJZXQEQOSON-WAYWQWQTSA-N
|
NCGC00253596-01
| 1,021
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160547-02
|
c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1
|
CVHGCWVMTZWGAY-UHFFFAOYSA-N
|
NCGC00160547-02
| 1,022
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00319018-01
|
[H][C@](C)(NCC(C)(C)CN[C@]([H])(C)/C(C)=N/O)/C(C)=N/O
|
BPNZYADGDZPRTK-UDUYQYQQSA-N
|
NCGC00319018-01
| 1,023
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025158-02
|
C[C@@H](C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1.O=C(O)/C=C\C(=O)O
|
SWECWXGUJQLXJF-HFNHQGOYSA-N
|
NCGC00025158-02
| 1,024
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166294-03
|
C[C@@H]1CN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C[C@H](C)N1
|
DZZWHBIBMUVIIW-DTORHVGOSA-N
|
NCGC00166294-03
| 1,025
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263659-01
|
[H][C@]12CC[C@@]3(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]43[C@]1(C)C(=O)C[C@@]1([H])C(C)(C)O[C@H]3CC(=O)OC[C@@]321
|
KBDSLGBFQAGHBE-MSGMIQHVSA-N
|
NCGC00263659-01
| 1,026
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166413-02
|
C[C@@H]1CCN(C(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@@H](C(=O)O)C1
|
KXNPVXPOPUZYGB-XYVMCAHJSA-N
|
NCGC00166413-02
| 1,027
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015496-08
|
C[N+](C)(C)CCCCCC[N+](C)(C)C
|
VZJFGSRCJCXDSG-UHFFFAOYSA-N
|
NCGC00015496-08
| 1,028
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00182546-02
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(=O)OC/C=C(\C)CCC=C(C)C
|
ZPACYDRSPFRDHO-ROBAGEODSA-N
|
NCGC00182546-02
| 1,029
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00021666-04
|
C=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
|
WJBLNOPPDWQMCH-MBPVOVBZSA-N
|
NCGC00021666-04
| 1,030
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00163160-04
|
C=CCN1CCc2nc(N)sc2CC1
|
DHSSDEDRBUKTQY-UHFFFAOYSA-N
|
NCGC00163160-04
| 1,031
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253765-01
|
c1ccc(N2CCNCC2)cc1
|
YZTJYBJCZXZGCT-UHFFFAOYSA-N
|
NCGC00253765-01
| 1,032
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015884-13
|
C1COC(NC(C2CC2)C2CC2)=N1
|
CQXADFVORZEARL-UHFFFAOYSA-N
|
NCGC00015884-13
| 1,033
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091146-08
|
c1ccc2c(c1)Nc1ccccc1S2
|
WJFKNYWRSNBZNX-UHFFFAOYSA-N
|
NCGC00091146-08
| 1,034
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167539-03
|
c1ccc2[nH]ccc2c1
|
SIKJAQJRHWYJAI-UHFFFAOYSA-N
|
NCGC00167539-03
| 1,035
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00042523-03
|
c1ccc2sc(SN3CCOCC3)nc2c1
|
MHKLKWCYGIBEQF-UHFFFAOYSA-N
|
NCGC00042523-03
| 1,036
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091238-03
|
c1ccc2sc(SSc3nc4ccccc4s3)nc2c1
|
AFZSMODLJJCVPP-UHFFFAOYSA-N
|
NCGC00091238-03
| 1,037
|
training
| 0
| null | null | null | null | null | null | null | 1
| null | 1
| null | null |
NCGC00090955-06
|
C1CCC(NC2CCCCC2)CC1
|
XBPCUCUWBYBCDP-UHFFFAOYSA-N
|
NCGC00090955-06
| 1,038
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253728-01
|
C1CN2CCC1CC2
|
SBYHFKPVCBCYGV-UHFFFAOYSA-N
|
NCGC00253728-01
| 1,039
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181124-02
|
C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1
|
SLRCCWJSBJZJBV-ZQDZILKHSA-N
|
NCGC00181124-02
| 1,040
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022680-05
|
[H][C@@]12C=C(Cl)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O
|
QMBJSIBWORFWQT-DFXBJWIESA-N
|
NCGC00022680-05
| 1,041
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00021575-05
|
[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@@]21C
|
FAOZLTXFLGPHNG-KNAQIMQKSA-N
|
NCGC00021575-05
| 1,042
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00023100-08
|
[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC(=O)[C@]3([H])[C@@]1(C)CC[C@@H](O)C2
|
DUHUCHOQIDJXAT-OLVMNOGESA-N
|
NCGC00023100-08
| 1,043
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179460-03
|
[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])[C@@H](O)C[C@]1(C)[C@@H](C(C)=O)CC[C@@]21[H]
|
GZENKSODFLBBHQ-ILSZZQPISA-N
|
NCGC00179460-03
| 1,044
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263545-01
|
[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](C(C)=O)CC[C@@]34[H])[C@@]1(C)CC[C@@](C)(O)C2
|
PGTVWKLGGCQMBR-FLBATMFCSA-N
|
NCGC00263545-01
| 1,045
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253698-01
|
CC(=O)c1cc2ccccc2s1
|
SGSGCQGCVKWRNM-UHFFFAOYSA-N
|
NCGC00253698-01
| 1,046
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253729-01
|
CC(=O)C1CCOC1=O
|
OMQHDIHZSDEIFH-UHFFFAOYSA-N
|
NCGC00253729-01
| 1,047
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262911-01
|
[H][C@]1(OC(C)=O)CC[C@@]2(C)C(=CC[C@]3([H])[C@]2([H])CC[C@]2(C)C(C(C)=O)=CC[C@@]32[H])C1
|
MZWRIOUCMXPLKV-RFOVXIPZSA-N
|
NCGC00262911-01
| 1,048
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00188864-02
|
COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
|
XMXHEBAFVSFQEX-UHFFFAOYSA-N
|
NCGC00188864-02
| 1,049
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016853-06
|
COc1ccc2cc(CCC(C)=O)ccc2c1
|
BLXXJMDCKKHMKV-UHFFFAOYSA-N
|
NCGC00016853-06
| 1,050
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015801-12
|
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
|
BYPFEZZEUUWMEJ-UHFFFAOYSA-N
|
NCGC00015801-12
| 1,051
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015861-09
|
CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C
|
RBQOQRRFDPXAGN-UHFFFAOYSA-N
|
NCGC00015861-09
| 1,052
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160525-02
|
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1
|
HUNXMJYCHXQEGX-UHFFFAOYSA-N
|
NCGC00160525-02
| 1,053
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160558-02
|
CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1
|
JNEZCZPNQCQCFK-UHFFFAOYSA-N
|
NCGC00160558-02
| 1,054
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253646-01
|
COc1ccc2cccc(CCNC(C)=O)c2c1
|
YJYPHIXNFHFHND-UHFFFAOYSA-N
|
NCGC00253646-01
| 1,055
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015680-18
|
COc1ccc2[nH]cc(CCNC(C)=O)c2c1
|
DRLFMBDRBRZALE-UHFFFAOYSA-N
|
NCGC00015680-18
| 1,056
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094576-05
|
CC(=O)NO
|
RRUDCFGSUDOHDG-UHFFFAOYSA-N
|
NCGC00094576-05
| 1,057
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263573-01
|
CC(=O)O.N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=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
|
MLSVJHOYXJGGTR-MOMGZFCSSA-N
|
NCGC00263573-01
| 1,058
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249922-01
|
[H][C@@]1(OC(C)=O)CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)[C@@]1([H])OC(C)=O
|
VQHGRIUWSVCJPX-ULPOLMMYSA-N
|
NCGC00249922-01
| 1,059
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160615-03
|
CC(=O)OC[C@H]1O[C@@](COC(C)=O)(O[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
|
ZIJKGAXBCRWEOL-SAXBRCJISA-N
|
NCGC00160615-03
| 1,060
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095255-08
|
CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
|
ZAKOWWREFLAJOT-CEFNRUSXSA-N
|
NCGC00095255-08
| 1,061
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018274-05
|
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O
|
TYNLGDBUJLVSMA-UHFFFAOYSA-N
|
NCGC00018274-05
| 1,062
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00021191-09
|
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
|
ITRJWOMZKQRYTA-RFZYENFJSA-N
|
NCGC00021191-09
| 1,063
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022662-05
|
[H][C@@]12C[C@@H](C)[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
|
AKUJBENLRBOFTD-RPRRAYFGSA-N
|
NCGC00022662-05
| 1,064
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179685-03
|
[H][C@@]12CC[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
|
ZOCUOMKMBMEYQV-GSLJADNHSA-N
|
NCGC00179685-03
| 1,065
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00021925-03
|
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
LRJOMUJRLNCICJ-JZYPGELDSA-N
|
NCGC00021925-03
| 1,066
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00021277-04
|
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@@]21C
|
ALEXXDVDDISNDU-KPYZGQEZSA-N
|
NCGC00021277-04
| 1,067
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022003-06
|
[H][C@@]12C[C@H](C)[C@](OC(C)=O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@@]21C
|
BOBLHFUVNSFZPJ-JOYXJVLSSA-N
|
NCGC00022003-06
| 1,068
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022043-06
|
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)COC(C)=O)CC[C@@]21[H]
|
VPGRYOFKCNULNK-ACXQXYJUSA-N
|
NCGC00022043-06
| 1,069
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095133-06
|
CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
|
GGXKWVWZWMLJEH-UHFFFAOYSA-N
|
NCGC00095133-06
| 1,070
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179511-03
|
CC(=O)SC[C@@H](Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1
|
ODUOJXZPIYUATO-LJQANCHMSA-N
|
NCGC00179511-03
| 1,071
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160676-02
|
CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1
|
DIDYGLSKVUKRRP-UHFFFAOYSA-N
|
NCGC00160676-02
| 1,072
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00182552-02
|
COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C
|
AXRYRYVKAWYZBR-GASGPIRDSA-N
|
NCGC00182552-02
| 1,073
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166153-02
|
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1
|
OWEGWHBOCFMBLP-UHFFFAOYSA-N
|
NCGC00166153-02
| 1,074
|
training
| null | null | null | null | null | null | null | null | 0
| null | 1
| null | null |
NCGC00179290-03
|
[H][C@]12SC(C)(C)[C@H](C(=O)OCOC(=O)C(C)(C)C)N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccccc1
|
ZEMIJUDPLILVNQ-ZXFNITATSA-N
|
NCGC00179290-03
| 1,075
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164624-02
|
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
|
WOZSCQDILHKSGG-UHFFFAOYSA-N
|
NCGC00164624-02
| 1,076
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00166260-03
|
Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1
|
OCWYEMOEOGEQAN-UHFFFAOYSA-N
|
NCGC00166260-03
| 1,077
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253643-01
|
CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O
|
DOZRDZLFLOODMB-UHFFFAOYSA-N
|
NCGC00253643-01
| 1,078
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253699-01
|
CC(C)(C)c1ccc(C(=O)CCCCl)cc1
|
RLKSQLJFGCDUOX-UHFFFAOYSA-N
|
NCGC00253699-01
| 1,079
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159377-04
|
CC(C)(C)c1ccc(O)cc1
|
QHPQWRBYOIRBIT-UHFFFAOYSA-N
|
NCGC00159377-04
| 1,080
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016777-08
|
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
|
FYPMFJGVHOHGLL-UHFFFAOYSA-N
|
NCGC00016777-08
| 1,081
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253771-01
|
Cc1cccc(OCC(O)CNC(C)(C)C)c1C
|
RKUQLAPSGZJLGP-UHFFFAOYSA-N
|
NCGC00253771-01
| 1,082
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025200-02
|
CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1
|
SJYFDORQYYEJLB-UHFFFAOYSA-N
|
NCGC00025200-02
| 1,083
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00261968-01
|
CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1
|
AKLNLVOZXMQGSI-UHFFFAOYSA-N
|
NCGC00261968-01
| 1,084
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263654-01
|
Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1
|
UUOJIACWOAYWEZ-UHFFFAOYSA-N
|
NCGC00263654-01
| 1,085
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016242-05
|
CC(C)(C(=O)c1cccnc1)c1cccnc1
|
FJLBFSROUSIWMA-UHFFFAOYSA-N
|
NCGC00016242-05
| 1,086
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016382-07
|
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1
|
FTLDJPRFCGDUFH-UHFFFAOYSA-N
|
NCGC00016382-07
| 1,087
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00186658-01
|
CC(C)(CO)[C@@H](O)C(=O)NCCCO
|
SNPLKNRPJHDVJA-ZETCQYMHSA-N
|
NCGC00186658-01
| 1,088
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164515-02
|
CCS(=O)(=O)C(C)(C)S(=O)(=O)CC
|
CESKLHVYGRFMFP-UHFFFAOYSA-N
|
NCGC00164515-02
| 1,089
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095606-02
|
CC(C)[C@@H]1CC[C@@H](C)CC1=O
|
NFLGAXVYCFJBMK-BDAKNGLRSA-N
|
NCGC00095606-02
| 1,090
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016308-06
|
CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C
|
JTPUMZTWMWIVPA-UHFFFAOYSA-O
|
NCGC00016308-06
| 1,091
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015542-07
|
CC(C)C(=O)c1c(C(C)C)nn2ccccc12
|
ZJVFLBOZORBYFE-UHFFFAOYSA-N
|
NCGC00015542-07
| 1,092
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249904-01
|
CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1
|
YWDWYOALXURQPZ-UHFFFAOYSA-N
|
NCGC00249904-01
| 1,093
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262957-01
|
[H][C@]12SC(C)(C)[C@]([H])(C(=O)Oc3cccc(COC(=O)C(C)C)c3)N1C(=O)[C@@]2([H])NC(=O)Cc1ccccc1
|
MGKUHWMKIYHWOJ-AOHZBQACSA-N
|
NCGC00262957-01
| 1,094
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160445-02
|
CC(C)C(Br)C(=O)NC(N)=O
|
CMCCHHWTTBEZNM-UHFFFAOYSA-N
|
NCGC00160445-02
| 1,095
|
training
| 0
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00253611-01
|
CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C
|
WFLSCFISQHLEED-UHFFFAOYSA-N
|
NCGC00253611-01
| 1,096
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00013565-03
|
CC(C)C[C@@H](N)C(=O)O
|
ROHFNLRQFUQHCH-RXMQYKEDSA-N
|
NCGC00013565-03
| 1,097
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164612-02
|
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C
|
PXWLVJLKJGVOKE-UHFFFAOYSA-N
|
NCGC00164612-02
| 1,098
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167472-03
|
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
|
SGRYPYWGNKJSDL-UHFFFAOYSA-N
|
NCGC00167472-03
| 1,099
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
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