ID
stringlengths 15
15
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433
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27
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11.8k
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4
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1
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1
⌀ | NR-Aromatase
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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
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00015086-04
|
CC(=O)N[C@@H](CS)C(=O)O
|
PWKSKIMOESPYIA-BYPYZUCNSA-N
|
NCGC00015086-04
| 300
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253740-01
|
[H][C@](COC)(NC(C)=O)C(=O)NCc1ccccc1
|
VPPJLAIAVCUEMN-GFCCVEGCSA-N
|
NCGC00253740-01
| 301
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091761-07
|
Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
|
NLZUEZXRPGMBCV-UHFFFAOYSA-N
|
NCGC00091761-07
| 302
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167440-02
|
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO
|
GJPICJJJRGTNOD-UHFFFAOYSA-N
|
NCGC00167440-02
| 303
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160640-03
|
[H][C@@]12CCCN1C(=O)c1c(Br)cccc1-n1cnc(C(=O)OC(C)(C)C)c12
|
LWUDDYHYYNNIQI-ZDUSSCGKSA-N
|
NCGC00160640-03
| 304
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00271789-02
|
[H][C@@]12CCCN1C(=O)[C@@H](C(C)C)NC(=O)[C@@H](NC(=O)c1c3nc4c(C(=O)N[C@@H]5C(=O)N[C@H](C(C)C)C(=O)N6CCC[C@@]6([H])C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@@H]5C)ccc(C)c4oc-3c(C)c(=O)c1N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C2=O
|
RJURFGZVJUQBHK-IIXSONLDSA-N
|
NCGC00271789-02
| 305
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00095836-05
|
Cc1ccc(C(C)C)cc2c(C)ccc1-2
|
FWKQNCXZGNBPFD-UHFFFAOYSA-N
|
NCGC00095836-05
| 306
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00165976-02
|
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C
|
PRAKJMSDJKAYCZ-UHFFFAOYSA-N
|
NCGC00165976-02
| 307
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00070736-03
|
CC(C)Cn1cnc2c(N)nc3ccccc3c21
|
DOUYETYNHWVLEO-UHFFFAOYSA-N
|
NCGC00070736-03
| 308
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00024810-07
|
CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1
|
DURULFYMVIFBIR-UHFFFAOYSA-N
|
NCGC00024810-07
| 309
|
training
| 4
| null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00164588-02
|
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1
|
YPIQVCUJEKAZCP-UHFFFAOYSA-N
|
NCGC00164588-02
| 310
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00090756-12
|
CC(=O)OC/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C
|
QGNJRVVDBSJHIZ-QHLGVNSISA-N
|
NCGC00090756-12
| 311
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159522-05
|
[H][C@]12SCC(C)=C(C(=O)O)N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccccc1
|
ZAIPMKNFIOOWCQ-UEKVPHQBSA-N
|
NCGC00159522-05
| 312
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015883-11
|
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
|
RAPZEAPATHNIPO-UHFFFAOYSA-N
|
NCGC00015883-11
| 313
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00025104-09
|
CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1
|
YZFWTZACSRHJQD-UHFFFAOYSA-N
|
NCGC00025104-09
| 314
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166243-03
|
Cc1ccc(O)c(-n2nc3ccccc3n2)c1
|
MCPKSFINULVDNX-UHFFFAOYSA-N
|
NCGC00166243-03
| 315
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00249934-01
|
Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1
|
CANCCLAKQQHLNK-UHFFFAOYSA-N
|
NCGC00249934-01
| 316
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016311-19
|
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1
|
MRBDMNSDAVCSSF-UHFFFAOYSA-N
|
NCGC00016311-19
| 317
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00181000-02
|
CCOCC(O)COc1ccc(NC(=O)CC[S+](C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
|
RYVJQEZJUFRANT-UHFFFAOYSA-N
|
NCGC00181000-02
| 318
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00014702-15
|
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C
|
SZRPDCCEHVWOJX-UHFFFAOYSA-N
|
NCGC00014702-15
| 319
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015610-17
|
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1
|
VHOGYURTWQBHIL-UHFFFAOYSA-N
|
NCGC00015610-17
| 320
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179602-03
|
[H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](OC(=O)CC)CC[C@@]21[H]
|
PDMMFKSKQVNJMI-BLQWBTBKSA-N
|
NCGC00179602-03
| 321
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00182707-03
|
CCC1(c2cnc[nH]2)Cc2ccccc2C1
|
HSWPZIDYAHLZDD-UHFFFAOYSA-N
|
NCGC00182707-03
| 322
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00016256-17
|
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
|
WKSAUQYGYAYLPV-UHFFFAOYSA-N
|
NCGC00016256-17
| 323
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00024762-04
|
CCN(CC)CCOc1ccc(Cc2ccccc2)cc1
|
NFIXBCVWIPOYCD-UHFFFAOYSA-N
|
NCGC00024762-04
| 324
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091902-11
|
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC
|
JXSJBGJIGXNWCI-UHFFFAOYSA-N
|
NCGC00091902-11
| 325
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00094516-08
|
CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1
|
BXNANOICGRISHX-UHFFFAOYSA-N
|
NCGC00094516-08
| 326
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179424-04
|
Cl.O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1
|
PPSVFZXMDMUIGB-UHFFFAOYSA-N
|
NCGC00179424-04
| 327
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016438-04
|
CNNCc1ccc(C(=O)NC(C)C)cc1.Cl
|
DERJYEZSLHIUKF-UHFFFAOYSA-N
|
NCGC00016438-04
| 328
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167527-03
|
Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1.Cl
|
IEPMBYOIQGCVHO-UHFFFAOYSA-N
|
NCGC00167527-03
| 329
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00182057-03
|
Cc1cccc(Cc2c[nH]cn2)c1C.Cl
|
OIWRDXKNDCJZSM-UHFFFAOYSA-N
|
NCGC00182057-03
| 330
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00025345-02
|
CNCC[C@@H](Oc1ccccc1C)c1ccccc1.Cl
|
LUCXVPAZUDVVBT-UNTBIKODSA-N
|
NCGC00025345-02
| 331
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00182709-03
|
CC1(C)OC[C@@H](COC(=O)CCc2ccc(OC[C@@H](O)CNCCNC(=O)N3CCOCC3)cc2)O1.Cl
|
DLPGJHSONYLBKP-IKGOIYPNSA-N
|
NCGC00182709-03
| 332
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016667-04
|
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N.Cl
|
PRGUDWLMFLCODA-UHFFFAOYSA-N
|
NCGC00016667-04
| 333
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016557-06
|
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC.Cl
|
UPUDVKWQBVIKBG-UHFFFAOYSA-N
|
NCGC00016557-06
| 334
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016825-06
|
Cl.O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
MVOWQBJZZKOQNU-UHFFFAOYSA-N
|
NCGC00016825-06
| 335
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015279-08
|
CN(C)CCOC(=O)COc1ccc(Cl)cc1.Cl
|
FIVHOHCAXWQPGC-UHFFFAOYSA-N
|
NCGC00015279-08
| 336
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016035-13
|
Cl.O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12
|
OHHDIOKRWWOXMT-UHFFFAOYSA-N
|
NCGC00016035-13
| 337
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015236-04
|
CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
|
CKAKVKWRMCAYJD-UHFFFAOYSA-N
|
NCGC00015236-04
| 338
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016397-04
|
CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12.Cl
|
HNNIWKQLJSNAEQ-UHFFFAOYSA-N
|
NCGC00016397-04
| 339
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179582-03
|
Cl.[H][C@]12SC(C)(C)[C@H](C(=O)OC(C)OC(=O)OCC)N1C(=O)[C@@]2([H])NC(=O)[C@H](N)c1ccccc1
|
IWVTXAGTHUECPN-ANBBSHPLSA-N
|
NCGC00179582-03
| 340
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179594-03
|
Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(C(=O)O)N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1
|
SVSFIELZISOJDT-XRZFDKQNSA-N
|
NCGC00179594-03
| 341
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00178086-03
|
Cl.NCC(=O)CCC(=O)O
|
ZLHFONARZHCSET-UHFFFAOYSA-N
|
NCGC00178086-03
| 342
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015501-09
|
Cl.NNc1nncc2ccccc12
|
ZUXNZUWOTSUBMN-UHFFFAOYSA-N
|
NCGC00015501-09
| 343
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167437-02
|
Cl.Cn1cc(C(=O)[C@@H]2CCc3[nH]cnc3C2)c2ccccc21
|
XIXYTCLDXQRHJO-RFVHGSKJSA-N
|
NCGC00167437-02
| 344
|
training
| 1
| null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00015453-08
|
CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1.Cl
|
RRJFVPUCXDGFJB-UHFFFAOYSA-N
|
NCGC00015453-08
| 345
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016959-06
|
Cl.O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O
|
DIOIOSKKIYDRIQ-UHFFFAOYSA-N
|
NCGC00016959-06
| 346
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167962-06
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.Cl
|
IBBLRJGOOANPTQ-JKVLGAQCSA-N
|
NCGC00167962-06
| 347
|
training
| 0
| null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00167459-02
|
CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O.Cl
|
MBGXILHMHYLZJT-UHFFFAOYSA-N
|
NCGC00167459-02
| 348
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167442-03
|
CCOc1ccccc1OCCN[C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1.Cl
|
ZZIZZTHXZRDOFM-XFULWGLBSA-N
|
NCGC00167442-03
| 349
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167769-04
|
Cl.NCCc1cc(O)c(O)cc1O
|
QLMRJHFAGVFUAC-UHFFFAOYSA-N
|
NCGC00167769-04
| 350
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00185744-02
|
CCOC(=O)[C@@](C)(N)Cc1ccc(O)c(O)c1.Cl
|
QSRVZCCJDKYRRF-YDALLXLXSA-N
|
NCGC00185744-02
| 351
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015417-04
|
CNC[C@H](O)c1ccc(O)c(O)c1.Cl
|
ATADHKWKHYVBTJ-FVGYRXGTSA-N
|
NCGC00015417-04
| 352
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00247665-04
|
Cl.Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2
|
JKDNMUXKOJNCHS-UHFFFAOYSA-N
|
NCGC00247665-04
| 353
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263537-01
|
[NH2][Pt]([NH2])([Cl])[Cl]
|
DQLATGHUWYMOKM-UHFFFAOYSA-L
|
NCGC00263537-01
| 354
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016637-10
|
CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1
|
BDYYDXJSHYEDGB-UHFFFAOYSA-N
|
NCGC00016637-10
| 355
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253724-01
|
O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F
|
WUZSFIKFFXBHMB-UHFFFAOYSA-N
|
NCGC00253724-01
| 356
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00163886-05
|
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl
|
JHJOOSLFWRRSGU-UHFFFAOYSA-N
|
NCGC00163886-05
| 357
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00164539-02
|
O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21
|
ZQTOZLYOIRKCPL-UHFFFAOYSA-N
|
NCGC00164539-02
| 358
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253719-01
|
O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1
|
DOAYWDKFDPSTSV-UHFFFAOYSA-N
|
NCGC00253719-01
| 359
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253581-01
|
COc1ccc2c(c1)c(CC(=O)OC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1
|
CFIGYZZVJNJVDQ-LMJOQDENSA-N
|
NCGC00253581-01
| 360
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00095161-05
|
O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1
|
ALLWOAVDORUJLA-UHFFFAOYSA-N
|
NCGC00095161-05
| 361
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015089-17
|
N=C(N)NC(=O)c1nc(Cl)c(N)nc1N
|
XSDQTOBWRPYKKA-UHFFFAOYSA-N
|
NCGC00015089-17
| 362
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00095978-06
|
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl
|
PWPJGUXAGUPAHP-UHFFFAOYSA-N
|
NCGC00095978-06
| 363
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00262934-01
|
CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1
|
PPCPQDDCMQRJLS-UHFFFAOYSA-N
|
NCGC00262934-01
| 364
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00181795-02
|
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1
|
KHPKQFYUPIUARC-UHFFFAOYSA-N
|
NCGC00181795-02
| 365
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00023373-03
|
[H][C@@]12C[C@H](C)[C@](OC(=O)CC)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
CBGUOGMQLZIXBE-XGQKBEPLSA-N
|
NCGC00023373-03
| 366
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179475-03
|
[H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)CC[C@@]21C
|
MUQNGPZZQDCDFT-JNQJZLCISA-N
|
NCGC00179475-03
| 367
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253732-01
|
ClCCN1CCCC1
|
RMGFLMXDCGQKPS-UHFFFAOYSA-N
|
NCGC00253732-01
| 368
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00274277-01
|
CC(CC1c2ccccc2CCc2ccccc21)CN(C)C
|
ALELTFCQZDXAMQ-UHFFFAOYSA-N
|
NCGC00274277-01
| 369
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00090680-06
|
CNC(=O)Oc1cccc2ccccc12
|
CVXBEEMKQHEXEN-UHFFFAOYSA-N
|
NCGC00090680-06
| 370
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00274071-01
|
[H][C@@]1([C@H](O)c2ccnc3ccc(OC)cc23)CC2CCN1C[C@@H]2C=C
|
LOUPRKONTZGTKE-VOMFEXJBSA-N
|
NCGC00274071-01
| 371
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00249899-01
|
CCOCCOC(=O)C=Cc1ccc(OC)cc1
|
CMDKPGRTAQVGFQ-UHFFFAOYSA-N
|
NCGC00249899-01
| 372
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160396-04
|
COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1
|
MEUQWHZOUDZXHH-UHFFFAOYSA-N
|
NCGC00160396-04
| 373
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00344564-01
|
COc1ccc(-c2cc(=O)c3c(O)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)cc3o2)cc1O
|
GZSOSUNBTXMUFQ-YFAPSIMESA-N
|
NCGC00344564-01
| 374
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160657-03
|
COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
|
JHBWYQRKOUBPCA-UHFFFAOYSA-N
|
NCGC00160657-03
| 375
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00261979-01
|
CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1
|
VSLIUWLPFRVCDL-UHFFFAOYSA-N
|
NCGC00261979-01
| 376
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00093362-05
|
CNCCc1ccccn1.CS(=O)(=O)O
|
FUWLKZQYMWTFBA-UHFFFAOYSA-N
|
NCGC00093362-05
| 377
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00178711-03
|
CO/N=C1\CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN.CS(=O)(=O)O
|
JIYMVSQRGZEYAX-CWUUNJJBSA-N
|
NCGC00178711-03
| 378
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015724-17
|
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
|
JZFPYUNJRRFVQU-UHFFFAOYSA-N
|
NCGC00015724-17
| 379
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167754-02
|
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
|
ANMLJLFWUCQGKZ-UHFFFAOYSA-N
|
NCGC00167754-02
| 380
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00018193-11
|
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1
|
CJOFXWAVKWHTFT-XSFVSMFZSA-N
|
NCGC00018193-11
| 381
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00093926-05
|
C[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
|
ZWAOHEXOSAUJHY-ZIYNGMLESA-N
|
NCGC00093926-05
| 382
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263575-01
|
O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
|
OLNTVTPDXPETLC-XPWALMASSA-N
|
NCGC00263575-01
| 383
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015784-14
|
Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1
|
HXCNRYXBZNHDNE-UHFFFAOYSA-N
|
NCGC00015784-14
| 384
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016602-04
|
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1
|
FEBOTPHFXYHVPL-UHFFFAOYSA-N
|
NCGC00016602-04
| 385
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015500-19
|
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
|
LNEPOXFFQSENCJ-UHFFFAOYSA-N
|
NCGC00015500-19
| 386
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016590-06
|
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
|
XTKDAFGWCDAMPY-UHFFFAOYSA-N
|
NCGC00016590-06
| 387
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167519-02
|
O=C(O)CCn1c2c(c3ccccc31)C[C@H](NS(=O)(=O)c1ccc(F)cc1)CC2
|
LDXDSHIEDAPSSA-OAHLLOKOSA-N
|
NCGC00167519-02
| 388
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00274061-01
|
[H][C@@]12CC[C@@]34O[C@@H]3C(O)=C(C#N)C[C@]4(C)[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
|
KVJXBPDAXMEYOA-CXANFOAXSA-N
|
NCGC00274061-01
| 389
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00016896-06
|
Nc1cc(-c2ccncc2)c[nH]c1=O
|
RNLQIBCLLYYYFJ-UHFFFAOYSA-N
|
NCGC00016896-06
| 390
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00178376-05
|
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1
|
NHZLNPMOSADWGC-UHFFFAOYSA-N
|
NCGC00178376-05
| 391
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00090816-05
|
Nc1ccc(O)cc1
|
PLIKAWJENQZMHA-UHFFFAOYSA-N
|
NCGC00090816-05
| 392
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00162319-05
|
[H][C@]12CCCN(CCC)[C@]1([H])Cc1cnc(N)nc1C2
|
TUFADSGTJUOBEH-ZWNOBZJWSA-N
|
NCGC00162319-05
| 393
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160496-02
|
Nc1ncnc(Nc2ccccc2)n1
|
YMFGJWGABDOFID-UHFFFAOYSA-N
|
NCGC00160496-02
| 394
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00090964-04
|
NCCNCCNCCNCCN
|
FAGUFWYHJQFNRV-UHFFFAOYSA-N
|
NCGC00090964-04
| 395
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00094616-07
|
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl
|
JIVPVXMEBJLZRO-UHFFFAOYSA-N
|
NCGC00094616-07
| 396
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015242-13
|
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O
|
JBMKAUGHUNFTOL-UHFFFAOYSA-N
|
NCGC00015242-13
| 397
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00182076-03
|
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O
|
CYLWJCABXYDINA-UHFFFAOYSA-N
|
NCGC00182076-03
| 398
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00018302-07
|
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O
|
LMJSLTNSBFUCMU-UHFFFAOYSA-N
|
NCGC00018302-07
| 399
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
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