ID
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15
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433
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27
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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
⌀ | NR-ER-LBD
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1
⌀ | NR-PPAR-gamma
float64 0
1
⌀ | SR-ARE
float64 0
1
⌀ | SR-ATAD5
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1
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float64 0
1
⌀ | SR-MMP
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1
⌀ | SR-p53
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1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00249911-01
|
CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1
|
WCJFBSYALHQBSK-UHFFFAOYSA-N
|
NCGC00249911-01
| 1,200
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00174046-02
|
CCC(=O)O.CCC(=O)O.O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1
|
AFGQXWSHYUHHNV-UHFFFAOYSA-N
|
NCGC00174046-02
| 1,201
|
training
| null | null | null | null | null | null | null | null | 0
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NCGC00253579-01
|
[H][C@@]1(OC(=O)CC)C=C2CCC3C(CCC4(C)C3CC[C@]4([H])OC(=O)CC)C2CC1
|
JFAXVZXNIGIDDA-OMBIEOGOSA-N
|
NCGC00253579-01
| 1,202
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249918-01
|
[H][C@@]12C[C@@]([H])(OC(=O)CC)[C@]([H])(OC(=O)CC)[C@@]1(C)CC[C@]1([H])c3ccc(OC(=O)CC)cc3CC[C@@]21[H]
|
ONMZMZJEZHMWQL-REUUDLSRSA-N
|
NCGC00249918-01
| 1,203
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00021124-05
|
CCC(C(=O)OCCN(CC)CC)c1ccccc1
|
CKWHSYRZDLWQFV-UHFFFAOYSA-N
|
NCGC00021124-05
| 1,204
|
training
| null | null | null | null | null | null | null | null | 0
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| null | null |
NCGC00160645-02
|
CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1.O=C(O)CC(O)(CC(=O)O)C(=O)O
|
JVKMHUAWFDGPTF-UHFFFAOYSA-N
|
NCGC00160645-02
| 1,205
|
training
| 0
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NCGC00249909-01
|
CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1
|
BAQKJENAVQLANS-UHFFFAOYSA-N
|
NCGC00249909-01
| 1,206
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016315-06
|
CCC1(CC)C(=O)C=CNC1=O
|
NZASCBIBXNPDMH-UHFFFAOYSA-N
|
NCGC00016315-06
| 1,207
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015410-08
|
CCC1(C2=NCCN2)Cc2ccccc2O1
|
RATZLMXRALDSJW-UHFFFAOYSA-N
|
NCGC00015410-08
| 1,208
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015110-09
|
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O
|
ROBVIMPUHSLWNV-UHFFFAOYSA-N
|
NCGC00015110-09
| 1,209
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159407-04
|
CCC1(c2ccccc2)CCC(=O)NC1=O
|
JMBQKKAJIKAWKF-UHFFFAOYSA-N
|
NCGC00159407-04
| 1,210
|
training
| null | null | null | null | null | null | null | null | 0
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| null | null |
NCGC00016497-09
|
CCc1cc(C(N)=S)ccn1
|
AEOCXXJPGCBFJA-UHFFFAOYSA-N
|
NCGC00016497-09
| 1,211
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00261983-01
|
CCc1ccc(C2CCNCC2)cc1
|
NDPOGPAZKKPOPV-UHFFFAOYSA-N
|
NCGC00261983-01
| 1,212
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253629-01
|
CCc1cccc2c(CCO)c[nH]c12
|
UVSDNCAZVSQJQA-UHFFFAOYSA-N
|
NCGC00253629-01
| 1,213
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162288-07
|
CCCC(CCC)C(=O)O
|
NIJJYAXOARWZEE-UHFFFAOYSA-N
|
NCGC00162288-07
| 1,214
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091575-03
|
CCCC(O)C(CC)CO
|
RWLALWYNXFYRGW-UHFFFAOYSA-N
|
NCGC00091575-03
| 1,215
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00095164-04
|
CCCc1cc(C(N)=S)ccn1
|
VRDIULHPQTYCLN-UHFFFAOYSA-N
|
NCGC00095164-04
| 1,216
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00090874-06
|
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2
|
FIPWRIJSWJWJAI-UHFFFAOYSA-N
|
NCGC00090874-06
| 1,217
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00181040-02
|
CCCC1CCCCN1
|
NDNUANOUGZGEPO-UHFFFAOYSA-N
|
NCGC00181040-02
| 1,218
|
training
| null | null | null | null | null | null | null | null | 0
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| null | null |
NCGC00253735-01
|
CCCc1ncc(C(=O)O)s1
|
IOSZDNOGOPHEPH-UHFFFAOYSA-N
|
NCGC00253735-01
| 1,219
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263574-01
|
[H][C@@]12C[C@H](F)C3=CC(=O)C=C[C@]3(C)[C@@]1(F)[C@@H](O)C[C@]1(C)[C@@H](C(=O)COC(=O)CCCC)[C@H](C)C[C@@]21[H]
|
HHJIUUAMYGBVSD-YTFFSALGSA-N
|
NCGC00263574-01
| 1,220
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00091313-03
|
CCCCCC(N)=O
|
ALBYIUDWACNRRB-UHFFFAOYSA-N
|
NCGC00091313-03
| 1,221
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159369-04
|
CCCCCCCCCCCCCCCCCCO
|
GLDOVTGHNKAZLK-UHFFFAOYSA-N
|
NCGC00159369-04
| 1,222
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159368-05
|
CCCCCCCCCCCCCCCCO
|
BXWNKGSJHAJOGX-UHFFFAOYSA-N
|
NCGC00159368-05
| 1,223
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00160363-03
|
CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C
|
VEPZOLKTNZOTTQ-UHFFFAOYSA-N
|
NCGC00160363-03
| 1,224
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015893-06
|
CCCN(CCC)CCc1cccc2c1CC(=O)N2
|
UHSKFQJFRQCDBE-UHFFFAOYSA-N
|
NCGC00015893-06
| 1,225
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167441-02
|
CCCN[C@H]1CCc2nc(N)sc2C1
|
FASDKYOPVNHBLU-ZETCQYMHSA-N
|
NCGC00167441-02
| 1,226
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024894-08
|
CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1
|
REZGGXNDEMKIQB-UHFFFAOYSA-N
|
NCGC00024894-08
| 1,227
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00094571-08
|
CC=CC(=O)N(CC)c1ccccc1C
|
DNTGGZPQPQTDQF-UHFFFAOYSA-N
|
NCGC00094571-08
| 1,228
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00274274-01
|
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O
|
JSZILQVIPPROJI-UHFFFAOYSA-N
|
NCGC00274274-01
| 1,229
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179663-03
|
[H][C@]12Cc3c[nH]c4cccc(c34)C1=C[C@@H](NC(=O)N(CC)CC)CN2C
|
BKRGVLQUQGGVSM-KDOFPFPSSA-N
|
NCGC00179663-03
| 1,230
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016715-04
|
CCN(CC)c1cc(C)nc2ncnn12
|
GSNOZLZNQMLSKJ-UHFFFAOYSA-N
|
NCGC00016715-04
| 1,231
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253744-01
|
CCN(CC)CCN
|
UDGSVBYJWHOHNN-UHFFFAOYSA-N
|
NCGC00253744-01
| 1,232
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015368-11
|
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1
|
CURUTKGFNZGFSE-UHFFFAOYSA-N
|
NCGC00015368-11
| 1,233
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024595-08
|
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1
|
CFJMRBQWBDQYMK-UHFFFAOYSA-N
|
NCGC00024595-08
| 1,234
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160484-02
|
CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1
|
OEGDFSLNGABBKJ-UHFFFAOYSA-N
|
NCGC00160484-02
| 1,235
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018143-05
|
CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
|
SPFYMRJSYKOXGV-UHFFFAOYSA-N
|
NCGC00018143-05
| 1,236
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00025303-06
|
CCN1CCC[C@H]1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC
|
WAOQONBSWFLFPE-VIFPVBQESA-N
|
NCGC00025303-06
| 1,237
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024870-06
|
[H][C@@]1(CNC(=O)c2c(OC)ccc(Br)c2OC)CCCN1CC
|
GUJRSXAPGDDABA-NSHDSACASA-N
|
NCGC00024870-06
| 1,238
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015966-10
|
CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
|
BGRJTUBHPOOWDU-NSHDSACASA-N
|
NCGC00015966-10
| 1,239
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00092310-06
|
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC
|
NTJOBXMMWNYJFB-UHFFFAOYSA-N
|
NCGC00092310-06
| 1,240
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253750-01
|
CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1
|
LMXFPUVUUSHCMM-UHFFFAOYSA-N
|
NCGC00253750-01
| 1,241
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015570-07
|
CCn1ccnc1CC1COc2ccccc2O1
|
UXABARREKCJULM-UHFFFAOYSA-N
|
NCGC00015570-07
| 1,242
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00344544-01
|
[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C(=O)N(CCCN(C)C)C(=O)NCC)CN2CC=C
|
KORNTPPJEAJQIU-KJXAQDMKSA-N
|
NCGC00344544-01
| 1,243
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00249932-01
|
CCOc1c(N2CCOCC2)cnn(C)c1=O
|
URJQOOISAKEBKW-UHFFFAOYSA-N
|
NCGC00249932-01
| 1,244
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00253618-01
|
CCOc1nc(=O)c(F)c[nH]1
|
XREDGJFKPWBNRQ-UHFFFAOYSA-N
|
NCGC00253618-01
| 1,245
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00160624-04
|
CCOc1cc(NC(C)=O)ccc1C(=O)OC
|
GOVWOKSKFSBNGD-UHFFFAOYSA-N
|
NCGC00160624-04
| 1,246
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167448-02
|
CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC
|
YPTFHLJNWSJXKG-UHFFFAOYSA-N
|
NCGC00167448-02
| 1,247
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00159450-04
|
CCOc1ccc(C(=O)OCCN(CC)CC)cc1
|
OWWVHQUOYSPNNE-UHFFFAOYSA-N
|
NCGC00159450-04
| 1,248
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166139-03
|
CCOc1ccc(NC(=O)CC(C)O)cc1
|
LIAWQASKBFCRNR-UHFFFAOYSA-N
|
NCGC00166139-03
| 1,249
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016281-11
|
CCOc1ccc(NC(C)=O)cc1
|
CPJSUEIXXCENMM-UHFFFAOYSA-N
|
NCGC00016281-11
| 1,250
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166158-02
|
CCOP(=S)(OCC)O/N=C(\C#N)c1ccccc1
|
ATROHALUCMTWTB-WYMLVPIESA-N
|
NCGC00166158-02
| 1,251
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00024994-06
|
C#CCN(C)[C@H](C)Cc1ccccc1.Cl
|
IYETZZCWLLUHIJ-UTONKHPSSA-N
|
NCGC00024994-06
| 1,252
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016613-10
|
Cl.c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1
|
SWKDMSRRIBZZAY-UHFFFAOYSA-N
|
NCGC00016613-10
| 1,253
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263473-01
|
C[C@@H]1CCC[C@H](C)N1.Cl
|
PEDXCVQZZVVOGO-UKMDXRBESA-N
|
NCGC00263473-01
| 1,254
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00263894-02
|
C[N+](C)(C)CC(O)CC(=O)[O-].Cl
|
JXXCENBLGFBQJM-UHFFFAOYSA-N
|
NCGC00263894-02
| 1,255
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00247735-02
|
Cl.c1cnc2cc3c(cc2n1)C1CNCC3C1
|
ZUCZFANFKYSVKF-UHFFFAOYSA-N
|
NCGC00247735-02
| 1,256
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159533-02
|
Cl.c1cc2c(c(N3CCNCC3)c1)OCCO2
|
JFSOSUNPIXJCIX-UHFFFAOYSA-N
|
NCGC00159533-02
| 1,257
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016506-07
|
Cl.c1ccc2cc(CC3=NCCN3)ccc2c1
|
UJPYMIOQGFLTEG-UHFFFAOYSA-N
|
NCGC00016506-07
| 1,258
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016271-05
|
Cl.c1ccc(CC2=NCCN2)cc1
|
RHTNTTODYGNRSP-UHFFFAOYSA-N
|
NCGC00016271-05
| 1,259
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016018-10
|
Cl.c1ccc2c(c1)CCCC2C1=NCCN1
|
BJORNXNYWNIWEY-UHFFFAOYSA-N
|
NCGC00016018-10
| 1,260
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015678-10
|
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C.Cl
|
IPWGSXZCDPTDEH-UHFFFAOYSA-N
|
NCGC00015678-10
| 1,261
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167499-02
|
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1.Cl
|
FEWCTJHCXOHWNL-UHFFFAOYSA-N
|
NCGC00167499-02
| 1,262
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016801-05
|
CC(C)(C)NC[C@H](O)COc1cccc2c1CCCC2=O.Cl
|
DNTDOBSIBZKFCP-YDALLXLXSA-N
|
NCGC00016801-05
| 1,263
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179541-03
|
CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2.Cl
|
FYBXRCFPOTXTJF-UHFFFAOYSA-N
|
NCGC00179541-03
| 1,264
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178043-05
|
CC(N)CCCC(C)(C)O.Cl
|
JZNBMCOSOXIZJB-UHFFFAOYSA-N
|
NCGC00178043-05
| 1,265
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178638-02
|
CC(C)[C@H](N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21.Cl
|
ZCDDBUOENGJMLV-QRPNPIFTSA-N
|
NCGC00178638-02
| 1,266
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262941-01
|
Cl.[H][C@@]1(c2ccccc2)OC(=O)N(CCCN2CCCCCC2)[C@]1([H])CC(C)C
|
WXDRKSLHMGNBSF-BHDTVMLSSA-N
|
NCGC00262941-01
| 1,267
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00185766-04
|
COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1.Cl
|
GEKNCWBANDDJJL-UHFFFAOYSA-N
|
NCGC00185766-04
| 1,268
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00018215-06
|
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl
|
KTUFKADDDORSSI-UHFFFAOYSA-N
|
NCGC00018215-06
| 1,269
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00179342-03
|
C=CCOc1ccccc1OCC(O)CNC(C)C.Cl
|
COAJXCLTPGGDAJ-UHFFFAOYSA-N
|
NCGC00179342-03
| 1,270
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00073457-04
|
COC(=O)c1cncn1C(C)c1ccccc1.Cl
|
NZEDTZKNEKPBGR-UHFFFAOYSA-N
|
NCGC00073457-04
| 1,271
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178060-03
|
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
|
ZBUVYROEHQQAKL-UHFFFAOYSA-N
|
NCGC00178060-03
| 1,272
|
training
| 4
| null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00167973-02
|
CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1.Cl
|
GTAXGNCCEYZRII-UHFFFAOYSA-N
|
NCGC00167973-02
| 1,273
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00179382-03
|
CC(CNC1CCCCC1)OC(=O)c1ccccc1.Cl
|
MTFCPNHRBINLRQ-UHFFFAOYSA-N
|
NCGC00179382-03
| 1,274
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00159491-04
|
CC(N)C12CC3CC(CC(C3)C1)C2.Cl
|
OZBDFBJXRJWNAV-UHFFFAOYSA-N
|
NCGC00159491-04
| 1,275
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015659-14
|
Cc1cccc(C)c1OCC(C)N.Cl
|
NFEIBWMZVIVJLQ-UHFFFAOYSA-N
|
NCGC00015659-14
| 1,276
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167492-03
|
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1.Cl
|
WMFYOYKPJLRMJI-UHFFFAOYSA-N
|
NCGC00167492-03
| 1,277
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00162359-04
|
Cc1ccc(S(=O)(=O)N[C@@H](CCCCN)C(=O)CCl)cc1.Cl
|
YFCUZWYIPBUQBD-ZOWNYOTGSA-N
|
NCGC00162359-04
| 1,278
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00015646-05
|
Cc1cn[nH]c1.Cl
|
PUCXJHNDMYZOHG-UHFFFAOYSA-N
|
NCGC00015646-05
| 1,279
|
training
| 3
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178579-04
|
CCCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl
|
SIEYLFHKZGLBNX-NTISSMGPSA-N
|
NCGC00178579-04
| 1,280
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164535-02
|
CC1NCCOC1c1ccccc1.Cl
|
VJNXVAVKCZJOFQ-UHFFFAOYSA-N
|
NCGC00164535-02
| 1,281
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164626-02
|
Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
|
YUKARLAABCGMCN-PKLMIRHRSA-N
|
NCGC00164626-02
| 1,282
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262927-01
|
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1.Cl
|
ZIODNPFQZIHCOE-UHFFFAOYSA-N
|
NCGC00262927-01
| 1,283
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167528-02
|
Cc1nc[nH]c1CN1CCc2c(c3ccccc3n2C)C1=O.Cl
|
FNYQZOVOVDSGJH-UHFFFAOYSA-N
|
NCGC00167528-02
| 1,284
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00163128-08
|
CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1.Cl
|
GHUUBYQTCDQWRA-UHFFFAOYSA-N
|
NCGC00163128-08
| 1,285
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00016529-07
|
CCCCOc1ccc(OCCCN2CCOCC2)cc1.Cl
|
SYCBXBCPLUFJID-UHFFFAOYSA-N
|
NCGC00016529-07
| 1,286
|
training
| null | null | null | null | null | null | null | null | 1
| null | 0
| null | null |
NCGC00016954-10
|
Cl.[H][C@]12CCCN(CCC)[C@]1([H])Cc1c[nH]nc1C2
|
HJHVRVJTYPKTHX-HTMVYDOJSA-N
|
NCGC00016954-10
| 1,287
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00164597-02
|
CCCN1CCCC[C@H]1C(=O)Nc1c(C)cccc1C.Cl
|
NDNSIBYYUOEUSV-RSAXXLAASA-N
|
NCGC00164597-02
| 1,288
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00344562-01
|
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1.Cl
|
VKJHTUVLJYWAEY-UHFFFAOYSA-N
|
NCGC00344562-01
| 1,289
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178860-06
|
CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21.Cl
|
VXPCQISYVPFYRK-UHFFFAOYSA-N
|
NCGC00178860-06
| 1,290
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00167576-02
|
CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1.Cl
|
KIPFVRHNAAZJOD-UHFFFAOYSA-N
|
NCGC00167576-02
| 1,291
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016626-04
|
CCN(CC)CCNC(=O)COc1ccc(OC)cc1.Cl
|
AXBHPHPHZHAOAK-UHFFFAOYSA-N
|
NCGC00016626-04
| 1,292
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00016221-06
|
CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
|
LKPINBXAWIMZCG-UHFFFAOYSA-N
|
NCGC00016221-06
| 1,293
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00178252-05
|
CCN(CC)CCOC(=O)C(c1ccccc1)C1CCCCC1.Cl
|
WIELVDXKOYPANK-UHFFFAOYSA-N
|
NCGC00178252-05
| 1,294
|
training
| null | null | null | null | null | null | null | null | 0
| null | 1
| null | null |
NCGC00016991-05
|
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N.Cl
|
BFUUJUGQJUTPAF-UHFFFAOYSA-N
|
NCGC00016991-05
| 1,295
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00182061-03
|
CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C.Cl
|
PDBXHPORMXSXKO-UHFFFAOYSA-N
|
NCGC00182061-03
| 1,296
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00161393-04
|
CCc1cc(Cl)c(OC)c(C(=O)NC[C@@H]2CCCN2CC)c1O.Cl
|
HFJFXXDHVWLIKX-YDALLXLXSA-N
|
NCGC00161393-04
| 1,297
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00262964-01
|
CCOc1ccccc1OCC1CNCCO1.Cl
|
HJOCKFVCMLCPTP-UHFFFAOYSA-N
|
NCGC00262964-01
| 1,298
|
training
| null | null | null | null | null | null | null | null | 0
| null | 0
| null | null |
NCGC00166222-04
|
Cl.Cl.c1ccc(CNCCNCc2ccccc2)cc1
|
NZBGFGGNLREHFL-UHFFFAOYSA-N
|
NCGC00166222-04
| 1,299
|
training
| 2
| null | null | null | null | null | null | null | 0
| null | 0
| null | null |
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