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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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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