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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00167963-03
|
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1.Cl
|
SHTAFWKOISOCBI-UHFFFAOYSA-N
|
NCGC00167963-03
| 1,400
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00165769-03
|
CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl.Cl
|
CCCZJRFQJNGCCU-UHFFFAOYSA-N
|
NCGC00165769-03
| 1,401
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016640-06
|
CCOC(=O)NNc1nncc2ccccc12.Cl
|
OMCOKCNIYWULQH-UHFFFAOYSA-N
|
NCGC00016640-06
| 1,402
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016636-05
|
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O.Cl
|
XOEVKNFZUQEERE-UHFFFAOYSA-N
|
NCGC00016636-05
| 1,403
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162218-05
|
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2.Cl
|
GQWNECFJGBQMBO-UHFFFAOYSA-N
|
NCGC00162218-05
| 1,404
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166415-03
|
Cl.[H][C@]12CCCc3cccc(c31)C(=O)N([C@@H]1CN3CCC1CC3)C2
|
OLDRWYVIKMSFFB-SSPJITILSA-N
|
NCGC00166415-03
| 1,405
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015438-07
|
Cl.O=C1NCC2(CCN(CCc3ccccc3)CC2)O1
|
FIKFLLIUPUVONI-UHFFFAOYSA-N
|
NCGC00015438-07
| 1,406
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015996-10
|
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC.Cl
|
OTFDPNXIVHBTKW-UHFFFAOYSA-N
|
NCGC00015996-10
| 1,407
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016403-06
|
Cl.NCc1ccc(S(N)(=O)=O)cc1
|
SIACJRVYIPXFKS-UHFFFAOYSA-N
|
NCGC00016403-06
| 1,408
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181342-02
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1C(=O)N(C)C[C@H]1C(=O)O.Cl
|
LSLQGMMMRMDXHN-GEUPQXMHSA-N
|
NCGC00181342-02
| 1,409
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018186-07
|
Cl.OC(CCN1CCCC1)(c1ccccc1)C1CCCCC1
|
ZFSPFXJSEHCTTR-UHFFFAOYSA-N
|
NCGC00018186-07
| 1,410
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016003-10
|
Cl.OC(CCN1CCCCC1)(c1ccccc1)C1CCCCC1
|
QDWJJTJNXAKQKD-UHFFFAOYSA-N
|
NCGC00016003-10
| 1,411
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016034-05
|
CC(C)(C)NCC(O)c1ccccc1Cl.Cl
|
RSLNRVYIRDVHLY-UHFFFAOYSA-N
|
NCGC00016034-05
| 1,412
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167538-02
|
CC(C)NCC(O)c1ccccc1Cl.Cl
|
CPCPUCRSKRHVAH-UHFFFAOYSA-N
|
NCGC00167538-02
| 1,413
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018213-06
|
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1.Cl
|
RHKZVMUBMXGOLL-UHFFFAOYSA-N
|
NCGC00018213-06
| 1,414
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162132-03
|
COC(=O)[C@@H](N)Cc1ccc(O)c(O)c1.Cl
|
WFGNJLMSYIJWII-FJXQXJEOSA-N
|
NCGC00162132-03
| 1,415
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018295-05
|
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
|
QVPSGVSNYPRFAS-UHFFFAOYSA-N
|
NCGC00018295-05
| 1,416
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015163-09
|
Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
|
ULFCBIUXQQYDEI-UHFFFAOYSA-N
|
NCGC00015163-09
| 1,417
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160389-09
|
CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
|
KAATUXNTWXVJKI-UHFFFAOYSA-N
|
NCGC00160389-09
| 1,418
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253649-01
|
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl
|
IZQGELJKDARDMZ-UHFFFAOYSA-N
|
NCGC00253649-01
| 1,419
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253671-01
|
Cc1onc(-c2ccccc2)c1C(=O)Cl
|
HXEVQMXCHCDPSO-UHFFFAOYSA-N
|
NCGC00253671-01
| 1,420
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159392-05
|
CC(C)(O)C(Cl)(Cl)Cl
|
OSASVXMJTNOKOY-UHFFFAOYSA-N
|
NCGC00159392-05
| 1,421
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166200-02
|
O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl
|
PPJXIHLNYDVTDI-UHFFFAOYSA-N
|
NCGC00166200-02
| 1,422
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159374-03
|
OC(O)C(Cl)(Cl)Cl
|
RNFNDJAIBTYOQL-UHFFFAOYSA-N
|
NCGC00159374-03
| 1,423
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167845-02
|
O=C(O)C(Cl)Cl
|
JXTHNDFMNIQAHM-UHFFFAOYSA-N
|
NCGC00167845-02
| 1,424
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022612-11
|
[H][C@]12SCC(Cl)=C(C(=O)O)N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccccc1
|
QYIYFLOTGYLRGG-GPCCPHFNSA-N
|
NCGC00022612-11
| 1,425
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181011-02
|
O=c1cc(O)c(Cl)c[nH]1
|
ZPLQIPFOCGIIHV-UHFFFAOYSA-N
|
NCGC00181011-02
| 1,426
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249893-01
|
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1
|
RVGLGHVJXCETIO-UHFFFAOYSA-N
|
NCGC00249893-01
| 1,427
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253723-01
|
COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC
|
OUEXNQRVYGYGIK-UHFFFAOYSA-N
|
NCGC00253723-01
| 1,428
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249937-01
|
COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F
|
KBHDSWIXRODKSZ-UHFFFAOYSA-N
|
NCGC00249937-01
| 1,429
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025262-02
|
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC
|
DCSUBABJRXZOMT-UHFFFAOYSA-N
|
NCGC00025262-02
| 1,430
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024563-05
|
CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21
|
WUKZPHOXUVCQOR-UHFFFAOYSA-N
|
NCGC00024563-05
| 1,431
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00163150-07
|
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1
|
STJMRWALKKWQGH-UHFFFAOYSA-N
|
NCGC00163150-07
| 1,432
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015247-07
|
Clc1cccc(N2CCNCC2)c1
|
VHFVKMTVMIZMIK-UHFFFAOYSA-N
|
NCGC00015247-07
| 1,433
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160458-02
|
CCNC(=O)NCc1cccc(Cl)c1
|
ATMWYLVZVAXVDZ-UHFFFAOYSA-N
|
NCGC00160458-02
| 1,434
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253720-01
|
O=C1Cc2cc(Cl)ccc2N1
|
WWJLCYHYLZZXBE-UHFFFAOYSA-N
|
NCGC00253720-01
| 1,435
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00262923-01
|
O=C1Nc2cc(Cl)ccc2Oc2ccccc21
|
CQTGCCLTIDNYHT-UHFFFAOYSA-N
|
NCGC00262923-01
| 1,436
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015238-13
|
O=c1[nH]c2cc(Cl)ccc2o1
|
TZFWDZFKRBELIQ-UHFFFAOYSA-N
|
NCGC00015238-13
| 1,437
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253640-01
|
Cc1ccc2ccc(Cl)cc2n1
|
WQZQFYRSYLXBGP-UHFFFAOYSA-N
|
NCGC00253640-01
| 1,438
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016280-07
|
Nc1nc2cc(Cl)ccc2o1
|
YGCODSQDUUUKIV-UHFFFAOYSA-N
|
NCGC00016280-07
| 1,439
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249915-01
|
Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1
|
HQIRNZOQPUAHHV-UHFFFAOYSA-N
|
NCGC00249915-01
| 1,440
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015255-08
|
NC(Cc1ccc(Cl)cc1)C(=O)O
|
NIGWMJHCCYYCSF-UHFFFAOYSA-N
|
NCGC00015255-08
| 1,441
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164516-02
|
O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1
|
YYFGRAGNYHYWEZ-UHFFFAOYSA-N
|
NCGC00164516-02
| 1,442
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015156-15
|
NCC(CC(=O)O)c1ccc(Cl)cc1
|
KPYSYYIEGFHWSV-UHFFFAOYSA-N
|
NCGC00015156-15
| 1,443
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00092299-02
|
COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC
|
VQHUQHAPWMNBLP-UHFFFAOYSA-N
|
NCGC00092299-02
| 1,444
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253764-01
|
Cc1[nH]cnc1-c1ccc(Cl)cc1
|
MBKWNJVQSFBLQI-UHFFFAOYSA-N
|
NCGC00253764-01
| 1,445
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274083-01
|
CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1
|
QNQZBKQEIFTHFZ-UHFFFAOYSA-N
|
NCGC00274083-01
| 1,446
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00344539-01
|
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CCCC1
|
NYKCGQQJNVPOLU-ONTIZHBOSA-N
|
NCGC00344539-01
| 1,447
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166149-02
|
CCN(Cc1ccc(Cl)nc1)/C(=C/[N+](=O)[O-])NC
|
CFRPSFYHXJZSBI-DHZHZOJOSA-N
|
NCGC00166149-02
| 1,448
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094525-09
|
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1
|
XMTQQYYKAHVGBJ-UHFFFAOYSA-N
|
NCGC00094525-09
| 1,449
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016547-08
|
CC(C)(Oc1ccc(Cl)cc1)C(=O)O
|
TXCGAZHTZHNUAI-UHFFFAOYSA-N
|
NCGC00016547-08
| 1,450
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015257-14
|
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
|
KNHUKKLJHYUCFP-UHFFFAOYSA-N
|
NCGC00015257-14
| 1,451
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164540-02
|
CCN(CC)CCNC(=O)COc1ccc(Cl)cc1
|
UORGKWWJEQDTGX-UHFFFAOYSA-N
|
NCGC00164540-02
| 1,452
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00022882-03
|
CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1
|
GDLBFKVLRPITMI-UHFFFAOYSA-N
|
NCGC00022882-03
| 1,453
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015605-09
|
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1
|
PYZRQGJRPPTADH-UHFFFAOYSA-N
|
NCGC00015605-09
| 1,454
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024846-08
|
N=C(N)NN=Cc1c(Cl)cccc1Cl
|
WDZVGELJXXEGPV-UHFFFAOYSA-N
|
NCGC00024846-08
| 1,455
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00183104-02
|
CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl
|
WZGBZLHGOVJDET-UHFFFAOYSA-N
|
NCGC00183104-02
| 1,456
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00249917-01
|
O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1
|
ZIXNZOBDFKSQTC-UHFFFAOYSA-N
|
NCGC00249917-01
| 1,457
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253747-01
|
CC(C)(N)Cc1ccccc1Cl
|
HXCXASJHZQXCKK-UHFFFAOYSA-N
|
NCGC00253747-01
| 1,458
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253762-01
|
Clc1ccccc1N1CCNCC1
|
PWZDJIUQHUGFRJ-UHFFFAOYSA-N
|
NCGC00253762-01
| 1,459
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00094524-09
|
CCNc1nc(Cl)nc(NCC)n1
|
ODCWYMIRDDJXKW-UHFFFAOYSA-N
|
NCGC00094524-09
| 1,460
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015202-08
|
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O
|
KPSRODZRAIWAKH-UHFFFAOYSA-N
|
NCGC00015202-08
| 1,461
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00182550-02
|
C[C@H]1CNCCc2ccc(Cl)cc21
|
XTTZERNUQAFMOF-QMMMGPOBSA-N
|
NCGC00182550-02
| 1,462
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253753-01
|
CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
|
BEBFRFMLVIJOSE-UHFFFAOYSA-N
|
NCGC00253753-01
| 1,463
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00249923-01
|
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
|
JLRNKCZRCMIVKA-UHFFFAOYSA-N
|
NCGC00249923-01
| 1,464
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160529-06
|
Clc1ccc2nsnc2c1NC1=NCCN1
|
XFYDIVBRZNQMJC-UHFFFAOYSA-N
|
NCGC00160529-06
| 1,465
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179680-05
|
Clc1cccc(Cl)c1N=C1NCCN1
|
GJSURZIOUXUGAL-UHFFFAOYSA-N
|
NCGC00179680-05
| 1,466
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024740-04
|
Clc1cccc(SC2CCNCC2)n1
|
GGALEXMXDMUMDM-UHFFFAOYSA-N
|
NCGC00024740-04
| 1,467
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016872-12
|
Clc1ccccc1CN1CCc2sccc2C1
|
PHWBOXQYWZNQIN-UHFFFAOYSA-N
|
NCGC00016872-12
| 1,468
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253721-01
|
ClCc1cccc(Cl)c1
|
DDGRAFHHXYIQQR-UHFFFAOYSA-N
|
NCGC00253721-01
| 1,469
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262914-01
|
O=C(CCCl)NCc1ccccc1
|
JPYQFYIEOUVJDU-UHFFFAOYSA-N
|
NCGC00262914-01
| 1,470
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253738-01
|
O=C(CCCl)NCCc1ccccc1
|
BITWVVLBVUMFHU-UHFFFAOYSA-N
|
NCGC00253738-01
| 1,471
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024842-05
|
Cc1ncsc1CCCl
|
PCLITLDOTJTVDJ-UHFFFAOYSA-N
|
NCGC00024842-05
| 1,472
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181170-02
|
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21
|
YTKUWDBFDASYHO-UHFFFAOYSA-N
|
NCGC00181170-02
| 1,473
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164344-04
|
O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl
|
YRIZYWQGELRKNT-UHFFFAOYSA-N
|
NCGC00164344-04
| 1,474
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091861-07
|
CN(C)N=Nc1nc[nH]c1C(N)=O
|
FDKXTQMXEQVLRF-UHFFFAOYSA-N
|
NCGC00091861-07
| 1,475
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00092388-05
|
[H][C@@]12CC=C3C[C@@H](N(C)C)CC[C@]3(C)[C@@]1([H])CC[C@]13CN(C)[C@@H](C)[C@@]1([H])CC[C@@]23[H]
|
GPLGAQQQNWMVMM-MYAJQUOBSA-N
|
NCGC00092388-05
| 1,476
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095179-05
|
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1
|
ZAFYATHCZYHLPB-UHFFFAOYSA-N
|
NCGC00095179-05
| 1,477
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016257-10
|
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C
|
RMMXTBMQSGEXHJ-UHFFFAOYSA-N
|
NCGC00016257-10
| 1,478
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00090764-04
|
CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1
|
WYWZRNAHINYAEF-UHFFFAOYSA-N
|
NCGC00090764-04
| 1,479
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166258-02
|
CC(C)CCOC(=O)c1ccc(N(C)C)cc1
|
OFSAUHSCHWRZKM-UHFFFAOYSA-N
|
NCGC00166258-02
| 1,480
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015100-15
|
CN(C)c1nc(N(C)C)nc(N(C)C)n1
|
UUVWYPNAQBNQJQ-UHFFFAOYSA-N
|
NCGC00015100-15
| 1,481
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016934-06
|
CNC(=C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1
|
SGXXNSQHWDMGGP-UHFFFAOYSA-N
|
NCGC00016934-06
| 1,482
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263884-02
|
CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12
|
ULSDMUVEXKOYBU-ZDUSSCGKSA-N
|
NCGC00263884-02
| 1,483
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253757-01
|
CCCCCCCCCCCCCCCCCCN(C)C
|
NAPSCFZYZVSQHF-UHFFFAOYSA-N
|
NCGC00253757-01
| 1,484
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024599-04
|
CN(C)CCCSc1ccccc1NC(=O)/C=C/c1ccccc1
|
RSUVYMGADVXGOU-BUHFOSPRSA-N
|
NCGC00024599-04
| 1,485
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253602-01
|
CN(C)CCN(Cc1ccsc1)c1ccccn1
|
RCGYDFVCAAKKNG-UHFFFAOYSA-N
|
NCGC00253602-01
| 1,486
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024309-17
|
COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1
|
HSUGRBWQSSZJOP-RTWAWAEBSA-N
|
NCGC00024309-17
| 1,487
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253690-01
|
CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O
|
KACVTTZEMNWITH-UHFFFAOYSA-N
|
NCGC00253690-01
| 1,488
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015335-17
|
CN(C)CCOC(c1ccccc1)c1ccccc1
|
ZZVUWRFHKOJYTH-UHFFFAOYSA-N
|
NCGC00015335-17
| 1,489
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00163168-03
|
[H][C@@]1(NS(=O)(=O)N(C)C)CN(C)[C@]2([H])Cc3cn(C)c4cccc(c34)[C@@]2([H])C1
|
JLVHTNZNKOSCNB-YSVLISHTSA-N
|
NCGC00163168-03
| 1,490
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025172-02
|
CN(C(=O)c1c(O)c2ccccc2n(C)c1=O)c1ccccc1
|
SGOOQMRIPALTEL-UHFFFAOYSA-N
|
NCGC00025172-02
| 1,491
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274278-01
|
CC(Cc1ccccc1)N(C)Cc1ccco1
|
DLGIIZAHQPTVCJ-UHFFFAOYSA-N
|
NCGC00274278-01
| 1,492
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016685-11
|
Cn1c([N+](=O)[O-])cnc1COC(N)=O
|
PQFRTXSWDXZRRS-UHFFFAOYSA-N
|
NCGC00016685-11
| 1,493
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015075-10
|
COC(=O)C1=CCCN(C)C1
|
HJJPJSXJAXAIPN-UHFFFAOYSA-N
|
NCGC00015075-10
| 1,494
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015580-13
|
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1
|
ZCVMWBYGMWKGHF-UHFFFAOYSA-N
|
NCGC00015580-13
| 1,495
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00182705-02
|
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1
|
SEBMTIQKRHYNIT-UHFFFAOYSA-N
|
NCGC00182705-02
| 1,496
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015656-12
|
CN1CCN2c3ccccc3Cc3ccccc3C2C1
|
UEQUQVLFIPOEMF-UHFFFAOYSA-N
|
NCGC00015656-12
| 1,497
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253769-01
|
CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1
|
VZSXTYKGYWISGQ-UHFFFAOYSA-N
|
NCGC00253769-01
| 1,498
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159515-03
|
CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1
|
GBBSUAFBMRNDJC-INIZCTEOSA-N
|
NCGC00159515-03
| 1,499
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
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