ID
stringlengths 15
15
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433
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27
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15
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int64 0
11.8k
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4
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1
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1
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1
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1
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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00178864-03
|
CC[C@@H](CO)NCCN[C@@H](CC)CO.Cl.Cl
|
AUAHHJJRFHRVPV-BZDVOYDHSA-N
|
NCGC00178864-03
| 1,300
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016795-11
|
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1.Cl.Cl
|
GNUCGROXDZMCJI-UHFFFAOYSA-N
|
NCGC00016795-11
| 1,301
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015131-05
|
CCN1CCc2nc(N)oc2CC1.Cl.Cl
|
HBLPYIOKPJVFQW-UHFFFAOYSA-N
|
NCGC00015131-05
| 1,302
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016421-07
|
CN1CCN(C(c2ccccc2)c2ccccc2)CC1.Cl.Cl
|
CKLJCUGYMOMAEJ-UHFFFAOYSA-N
|
NCGC00016421-07
| 1,303
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016697-04
|
COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl
|
VYFLPFGUVGMBEP-UHFFFAOYSA-N
|
NCGC00016697-04
| 1,304
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00165864-04
|
Cl.Cl.NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
|
BMXXSXQVMCXGJM-UHFFFAOYSA-N
|
NCGC00165864-04
| 1,305
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167781-06
|
Cl.Cl.NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
|
ASDFTQNLTBVBQC-UHFFFAOYSA-N
|
NCGC00167781-06
| 1,306
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263580-01
|
Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1.Cl.Cl
|
PJKVJJYMWOCLIJ-UHFFFAOYSA-N
|
NCGC00263580-01
| 1,307
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00163705-03
|
Cl.Cl.NCCNc1cccc2ccccc12
|
MZNYWPRCVDMOJG-UHFFFAOYSA-N
|
NCGC00163705-03
| 1,308
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025286-04
|
CN(C)C/C=C(/c1ccc(Br)cc1)c1cccnc1.Cl.Cl.O
|
WFUAVXYXJOQWAZ-GVKRCPFFSA-N
|
NCGC00025286-04
| 1,309
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167445-02
|
CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1.Cl.Cl
|
BPMQVOKMMQFZGV-UHFFFAOYSA-N
|
NCGC00167445-02
| 1,310
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00263567-01
|
Cl.Cl.O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
|
PGLIUCLTXOYQMV-UHFFFAOYSA-N
|
NCGC00263567-01
| 1,311
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00013273-03
|
Cc1ncc(CO)c(CN)c1O.Cl.Cl
|
HNWCOANXZNKMLR-UHFFFAOYSA-N
|
NCGC00013273-03
| 1,312
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162068-06
|
Cl.Cl.OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1
|
DLTOEESOSYKJBK-UHFFFAOYSA-N
|
NCGC00162068-06
| 1,313
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025098-02
|
Cl.Cl/C(=C\n1cncn1)c1ccc(Cl)cc1Cl
|
AWKSVFLKVCVVFQ-MDZFRNKHSA-N
|
NCGC00025098-02
| 1,314
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025295-02
|
COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2.Cl
|
ITXVOUSORXSTQH-UHFFFAOYSA-N
|
NCGC00025295-02
| 1,315
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181034-03
|
Cl.Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1
|
OTSZCHORPMQCBZ-UHFFFAOYSA-N
|
NCGC00181034-03
| 1,316
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015669-07
|
C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
|
BBAZDLONIUABKI-UHFFFAOYSA-N
|
NCGC00015669-07
| 1,317
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00159437-03
|
CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1.Cl
|
ZMROYCGIWPNZNJ-UHFFFAOYSA-N
|
NCGC00159437-03
| 1,318
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015227-08
|
CN(C)CC[C@@H](c1ccc(Cl)cc1)c1ccccn1.Cl
|
NOXNCSQBTYNMHD-RSAXXLAASA-N
|
NCGC00015227-08
| 1,319
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166397-04
|
CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1.Cl
|
ZWZIQPOLMDPIQM-UHFFFAOYSA-N
|
NCGC00166397-04
| 1,320
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00262916-01
|
Cl.ClCCCN1CCN(c2cccc(Cl)c2)CC1
|
JVLRNANYLVRULL-UHFFFAOYSA-N
|
NCGC00262916-01
| 1,321
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00015469-09
|
Cl.N=C(N)NC(=O)Cc1c(Cl)cccc1Cl
|
DGFYECXYGUIODH-UHFFFAOYSA-N
|
NCGC00015469-09
| 1,322
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167737-02
|
Cl.NCCNC(=O)c1ccc(Cl)cn1
|
JMFKTFLARGGXCC-UHFFFAOYSA-N
|
NCGC00167737-02
| 1,323
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015931-07
|
Cl.NC1CCN(c2cccc(Cl)n2)CC1
|
FUMINTAAUJUVMP-UHFFFAOYSA-N
|
NCGC00015931-07
| 1,324
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00092357-03
|
CC(C)CC(N(C)C)C1(c2ccc(Cl)cc2)CCC1.Cl
|
UWAOJIWUVCMBAZ-UHFFFAOYSA-N
|
NCGC00092357-03
| 1,325
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179641-03
|
CCC(C)(CN(C)C)OC(=O)c1ccccc1.Cl
|
YCAXNWFCHTZUMD-UHFFFAOYSA-N
|
NCGC00179641-03
| 1,326
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024623-04
|
CN(C)CC/C=C1\c2ccccc2COc2ccccc21.Cl
|
MHNSPTUQQIYJOT-SJDTYFKWSA-N
|
NCGC00024623-04
| 1,327
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162052-05
|
CN(C)CCCO[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1C(O)CO.Cl
|
RJNRORZRFGUAKL-VPHFYIDPSA-N
|
NCGC00162052-05
| 1,328
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015704-09
|
CN(C)CCN(Cc1cccs1)c1ccccn1.Cl
|
BONORRGKLJBGRV-UHFFFAOYSA-N
|
NCGC00015704-09
| 1,329
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160395-04
|
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21.Cl
|
RJPZIQRLRMWPRF-UHFFFAOYSA-N
|
NCGC00160395-04
| 1,330
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164558-02
|
C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1.Cl
|
RSBGQTFIHFGTSY-UHFFFAOYSA-N
|
NCGC00164558-02
| 1,331
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016049-07
|
CCCCNc1ccc(C(=O)OCCN(C)C)cc1.Cl
|
PPWHTZKZQNXVAE-UHFFFAOYSA-N
|
NCGC00016049-07
| 1,332
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016618-04
|
CCCCc1cc2ccccc2c(OCCN(C)C)n1.Cl
|
SEYCAKMZVYADRS-UHFFFAOYSA-N
|
NCGC00016618-04
| 1,333
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015841-11
|
C#CCN(C)Cc1ccccc1.Cl
|
BCXCABRDBBWWGY-UHFFFAOYSA-N
|
NCGC00015841-11
| 1,334
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164637-02
|
Cl.Cn1c(NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)cc(=O)n(C)c1=O
|
YPVGGQKNWAKOPX-UHFFFAOYSA-N
|
NCGC00164637-02
| 1,335
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094906-06
|
CN1CCOC(c2ccccc2)c2ccccc2C1.Cl
|
CNNVSINJDJNHQK-UHFFFAOYSA-N
|
NCGC00094906-06
| 1,336
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181786-02
|
CNS(=O)(=O)CCc1ccc2[nH]cc(C3CCN(C)CC3)c2c1.Cl
|
AWEZYKMQFAUBTD-UHFFFAOYSA-N
|
NCGC00181786-02
| 1,337
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179295-03
|
CCC1(c2cccc(O)c2)CCCCN(C)C1.Cl
|
MPJUSISYVXABBH-UHFFFAOYSA-N
|
NCGC00179295-03
| 1,338
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00074024-03
|
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1.Cl
|
LPQOADBMXVRBNX-UHFFFAOYSA-N
|
NCGC00074024-03
| 1,339
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181103-02
|
CCCOC(C(=O)OC1CCN(C)CC1)(c1ccccc1)c1ccccc1.Cl
|
KFUJMHHNLGCTIJ-UHFFFAOYSA-N
|
NCGC00181103-02
| 1,340
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018210-05
|
CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
|
WXAYTPABEADAAB-UHFFFAOYSA-N
|
NCGC00018210-05
| 1,341
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015917-06
|
Cl.Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1
|
VGEMBOFBPSNOIO-UHFFFAOYSA-N
|
NCGC00015917-06
| 1,342
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166047-03
|
CNCc1ccccc1.Cl
|
CBSOFSBFHDQRLV-UHFFFAOYSA-N
|
NCGC00166047-03
| 1,343
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016509-06
|
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC.Cl
|
WIIZEEPFHXAUND-UHFFFAOYSA-N
|
NCGC00016509-06
| 1,344
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015686-11
|
COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC.Cl
|
OKCRIUNHEQSXFD-UHFFFAOYSA-N
|
NCGC00015686-11
| 1,345
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167529-02
|
COc1ccc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc1OC.Cl
|
ZTOUXLLIPWWHSR-UHFFFAOYSA-N
|
NCGC00167529-02
| 1,346
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018277-06
|
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1.Cl
|
PLGQWYOULXPJRE-UHFFFAOYSA-N
|
NCGC00018277-06
| 1,347
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178145-03
|
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1.Cl
|
HRYJPHOTGFERGT-UHFFFAOYSA-N
|
NCGC00178145-03
| 1,348
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00092334-02
|
COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.Cl
|
ZRNKXJHEQKMWCH-UHFFFAOYSA-N
|
NCGC00092334-02
| 1,349
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015906-04
|
COc1ccccc1N1CCNCC1.Cl
|
DDMVHGULHRJOEC-UHFFFAOYSA-N
|
NCGC00015906-04
| 1,350
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016831-06
|
COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1.Cl
|
ZDPACSAHMZADFZ-UHFFFAOYSA-N
|
NCGC00016831-06
| 1,351
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016066-14
|
COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1.Cl
|
KTMLZVUAXJERAT-UHFFFAOYSA-N
|
NCGC00016066-14
| 1,352
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00247710-02
|
CCN[C@@H](C)Cc1cccc(C(F)(F)F)c1.Cl
|
ZXKXJHAOUFHNAS-FVGYRXGTSA-N
|
NCGC00247710-02
| 1,353
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015983-04
|
Cl.O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1
|
VYGQXRZAHIZHQV-UHFFFAOYSA-N
|
NCGC00015983-04
| 1,354
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015316-05
|
Cl.NCCCC(N)(C(=O)O)C(F)F
|
VKDGNNYJFSHYKD-UHFFFAOYSA-N
|
NCGC00015316-05
| 1,355
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179240-04
|
Cl.[H][C@]1(N2CC[C@](C(=O)O)(c3ccccc3)[C@H](C)C2)CC[C@](C#N)(c2ccc(F)cc2)CC1
|
OICFWWJHIMKBCD-VALQNVSPSA-N
|
NCGC00179240-04
| 1,356
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015081-04
|
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
|
OEQHKNWFXHBJIT-UHFFFAOYSA-N
|
NCGC00015081-04
| 1,357
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00188690-02
|
CC(=O)Oc1cc2c(s1)CCN(C(C(=O)C1CC1)c1ccccc1F)C2.Cl
|
JALHGCPDPSNJNY-UHFFFAOYSA-N
|
NCGC00188690-02
| 1,358
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162385-04
|
Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1.Cl
|
PWTBMBAQRAOAFF-UHFFFAOYSA-N
|
NCGC00162385-04
| 1,359
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016598-02
|
Cl.N[C@@H]1C[C@H]1c1ccccc1
|
ZPEFMSTTZXJOTM-OULXEKPRSA-N
|
NCGC00016598-02
| 1,360
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253577-01
|
Cl.[H][C@]12SC(C)(C)[C@H](C(=O)OCc3oc(=O)oc3C)N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccccc1
|
FXXSETTYJSGMCR-GLCLSGQWSA-N
|
NCGC00253577-01
| 1,361
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016564-06
|
CN(C)C(=N)NC(=N)N.Cl
|
OETHQSJEHLVLGH-UHFFFAOYSA-N
|
NCGC00016564-06
| 1,362
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016623-05
|
Cl.N=C(N)NC(=N)N1CCOCC1
|
FXYZDFSNBBOHTA-UHFFFAOYSA-N
|
NCGC00016623-05
| 1,363
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016543-07
|
Cl.N=C(N)NC(=N)NCCc1ccccc1
|
YSUCWSWKRIOILX-UHFFFAOYSA-N
|
NCGC00016543-07
| 1,364
|
training
| 4
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00263461-01
|
Cl.c1ccc([C@H]2CN3CCSC3=N2)cc1
|
LAZPBGZRMVRFKY-HNCPQSOCSA-N
|
NCGC00263461-01
| 1,365
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00186464-03
|
COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
|
BSJUIBZAXCXFMZ-NATPOTRJSA-N
|
NCGC00186464-03
| 1,366
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164584-03
|
Cl.NC[C@H]1CC[C@H](C(=O)Oc2ccc(CCC(=O)O)cc2)CC1
|
USROQQUKEBHOFF-SKKCDYJJSA-N
|
NCGC00164584-03
| 1,367
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181010-02
|
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
|
MMCDXJOMPMIKGP-UHFFFAOYSA-N
|
NCGC00181010-02
| 1,368
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015864-07
|
CCN(CC)CCOC(=O)c1ccc(N)cc1.Cl
|
HCBIBCJNVBAKAB-UHFFFAOYSA-N
|
NCGC00015864-07
| 1,369
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00165791-04
|
Cl.NC1=NCC2c3ccccc3Cc3ccccc3N12
|
VKXSGUIOOQPGAF-UHFFFAOYSA-N
|
NCGC00165791-04
| 1,370
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018130-09
|
Cl.Nc1ccc(N=Nc2ccccc2)c(N)n1
|
QQBPIHBUCMDKFG-UHFFFAOYSA-N
|
NCGC00018130-09
| 1,371
|
training
| 2
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00025236-02
|
CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1.Cl
|
HYQMIUSWZXGTCC-UHFFFAOYSA-N
|
NCGC00025236-02
| 1,372
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016995-04
|
Cl.NCCc1cc[nH]n1
|
HLJRAERMLKNULP-UHFFFAOYSA-N
|
NCGC00016995-04
| 1,373
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015691-06
|
Cl.NCCS
|
OGMADIBCHLQMIP-UHFFFAOYSA-N
|
NCGC00015691-06
| 1,374
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179244-03
|
CCN[C@H]1C[C@H](C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21.Cl
|
OSRUSFPMRGDLAG-QMGYSKNISA-N
|
NCGC00179244-03
| 1,375
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263455-01
|
Cl.Nc1c2c(nc3c1CCC3)CCCC2.O
|
SBTIBNSPYUUNGA-UHFFFAOYSA-N
|
NCGC00263455-01
| 1,376
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263584-01
|
CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O.Cl.O
|
HWAAPJPFZPHHBC-FGJQBABTSA-N
|
NCGC00263584-01
| 1,377
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015408-03
|
CN[C@@H](C)[C@H](O)c1ccccc1.Cl
|
BALXUFOVQVENIU-GNAZCLTHSA-N
|
NCGC00015408-03
| 1,378
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024257-08
|
CNC[C@H](O)c1cccc(O)c1.Cl
|
OCYSGIYOVXAGKQ-FVGYRXGTSA-N
|
NCGC00024257-08
| 1,379
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159326-03
|
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1.Cl
|
POUMFISTNHIPTI-BOMBIWCESA-N
|
NCGC00159326-03
| 1,380
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274057-01
|
C[C@@H](N)[C@@H](O)c1ccccc1.Cl
|
DYWNLSQWJMTVGJ-PRCZDLBKSA-N
|
NCGC00274057-01
| 1,381
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178826-03
|
Cl.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O
|
QKPLRMLTKYXDST-NSEZLWDYSA-N
|
NCGC00178826-03
| 1,382
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167475-02
|
CCN(CC)C(C)C(=O)c1ccccc1.Cl
|
ICFXZZFWRWNZMA-UHFFFAOYSA-N
|
NCGC00167475-02
| 1,383
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015072-10
|
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl
|
IYEWBJUCJHKLHD-UHFFFAOYSA-N
|
NCGC00015072-10
| 1,384
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015122-11
|
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
|
HEYVINCGKDONRU-UHFFFAOYSA-N
|
NCGC00015122-11
| 1,385
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00065440-03
|
CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C.Cl
|
KOOGJYYOMPUGCW-UHFFFAOYSA-N
|
NCGC00065440-03
| 1,386
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162129-06
|
Cc1cccc(C)c1NC(=O)C(C)N.Cl
|
AMZACPWEJDQXGW-UHFFFAOYSA-N
|
NCGC00162129-06
| 1,387
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179248-03
|
CCCNC(C)C(=O)Nc1c(C)csc1C(=O)OC.Cl
|
GDWDBGSWGNEMGJ-UHFFFAOYSA-N
|
NCGC00179248-03
| 1,388
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015860-06
|
CCCNC(C)C(=O)Nc1ccccc1C.Cl
|
BJPJNTKRKALCPP-UHFFFAOYSA-N
|
NCGC00015860-06
| 1,389
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00165810-02
|
Cl.O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
|
AFJSFHAKSSWOKG-UHFFFAOYSA-N
|
NCGC00165810-02
| 1,390
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025195-06
|
Cl.O=C(O)/C=C/c1ccc(Cn2ccnc2)cc1
|
CWKFWBJJNNPGAM-IPZCTEOASA-N
|
NCGC00025195-06
| 1,391
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00271749-02
|
Cl.[H][C@@]12CCCN[C@]1([H])CN(c1c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c1OC)C2
|
IDIIJJHBXUESQI-DFIJPDEKSA-N
|
NCGC00271749-02
| 1,392
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015603-08
|
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c21.Cl
|
KXEBLAPZMOQCKO-UHFFFAOYSA-N
|
NCGC00015603-08
| 1,393
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253659-01
|
Cl.O=C(O)c1ccc(OCCN2CCCCC2)cc1
|
CMVTYSMYHSVDIU-UHFFFAOYSA-N
|
NCGC00253659-01
| 1,394
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263532-01
|
CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21.Cl
|
HVRLZEKDTUEKQH-NOILCQHBSA-N
|
NCGC00263532-01
| 1,395
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164586-02
|
COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1.Cl
|
ZRFIFDFEDPJBII-UHFFFAOYSA-N
|
NCGC00164586-02
| 1,396
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179546-05
|
CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(C(O)CNC(C)(C)C)c1.Cl
|
LBARATORRVNNQM-UHFFFAOYSA-N
|
NCGC00179546-05
| 1,397
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263583-01
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CS[C@H](c2cccs2)CN(CC(=O)O)C1=O.Cl
|
XDDQNOKKZKHBIX-ASBZXGSUSA-N
|
NCGC00263583-01
| 1,398
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263546-01
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)O.Cl
|
JXRAXHBVZQZSIC-JKVLGAQCSA-N
|
NCGC00263546-01
| 1,399
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
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