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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00015714-16 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | UIAGMCDKSXEBJQ-UHFFFAOYSA-N | NCGC00015714-16 | 200 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00164633-02 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] | VKQFCGNPDRICFG-UHFFFAOYSA-N | NCGC00164633-02 | 201 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015455-10 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl | RZTAMFZIAATZDJ-UHFFFAOYSA-N | NCGC00015455-10 | 202 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00016960-07 | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)N[C@H]3CC[C@H](C)CC3)cc2)C1=O | WIGIZIANZCJQQY-RUCARUNLSA-N | NCGC00016960-07 | 203 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016610-07 | Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1 | FUSNMLFNXJSCDI-UHFFFAOYSA-N | NCGC00016610-07 | 204 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00253726-01 | Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1 | WCTGYFWVYBPRGF-UHFFFAOYSA-N | NCGC00253726-01 | 205 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016384-15 | Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C | NHUHCSRWZMLRLA-UHFFFAOYSA-N | NCGC00016384-15 | 206 | training | 3 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00249925-01 | Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1 | MIMJSJSRRDZIPW-UHFFFAOYSA-N | NCGC00249925-01 | 207 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015819-15 | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | JWHAUXFOSRPERK-UHFFFAOYSA-N | NCGC00015819-15 | 208 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00024777-04 | C=CCN1C[C@H](C)N([C@H](c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)C[C@H]1C | KQWVAUSXZDRQPZ-UMTXDNHDSA-N | NCGC00024777-04 | 209 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00178697-04 | CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.Cl | GURKHSYORGJETM-WAQYZQTGSA-N | NCGC00178697-04 | 210 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016498-08 | CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1.Cl | KNZADIMHVBBPOA-UHFFFAOYSA-N | NCGC00016498-08 | 211 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00013130-04 | Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1.Cl.Cl | GKQYGRWQCWWSHN-UHFFFAOYSA-N | NCGC00013130-04 | 212 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00165846-04 | CCc1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1.Cl | DYCKFEBIOUQECE-UHFFFAOYSA-N | NCGC00165846-04 | 213 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00167537-02 | COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | XWAIAVWHZJNZQQ-UHFFFAOYSA-N | NCGC00167537-02 | 214 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00168254-02 | Cc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.Cl | PLYSCVSCYOQVRP-UHFFFAOYSA-N | NCGC00168254-02 | 215 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015985-08 | CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC.Cl | TUIXDPUEMQXVHO-UHFFFAOYSA-N | NCGC00015985-08 | 216 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00018100-08 | Cl.O=S(=O)(c1cccc2cnccc12)N1CCCNCC1 | LFVPBERIVUNMGV-UHFFFAOYSA-N | NCGC00018100-08 | 217 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00253702-01 | Clc1ccc2c(c1)Nc1ccccc1S2 | KFZGLJSYQXZIGP-UHFFFAOYSA-N | NCGC00253702-01 | 218 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00168464-04 | CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1.Cc1ccc(S(=O)(=O)[O-])cc1 | MOQZYUUHIWPDQC-UHFFFAOYSA-M | NCGC00168464-04 | 219 | training | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015004-13 | Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2 | QWGDMFLQWFTERH-UHFFFAOYSA-N | NCGC00015004-13 | 220 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00253606-01 | CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12 | ANUCDXCTICZJRH-UHFFFAOYSA-N | NCGC00253606-01 | 221 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00271513-02 | CC(Oc1c(Cl)cccc1Cl)C1=NCCN1 | KSMAGQUYOIHWFS-UHFFFAOYSA-N | NCGC00271513-02 | 222 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00253713-01 | Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1 | ZCJYUTQZBAIHBS-UHFFFAOYSA-N | NCGC00253713-01 | 223 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00179578-03 | [H][C@@]12C[C@@H](C)[C@](OC(=O)c3ccco3)(C(=O)CCl)[C@@]1(C)C[C@H](O)[C@@]1(Cl)[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C | WOFMFGQZHJDGCX-ZULDAHANSA-N | NCGC00179578-03 | 224 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00025179-12 | [H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@]([H])(c1ccc(N(C)C)cc1)C1=C3CCC(=O)C=C3CC[C@]12[H] | VKHAHZOOUSRJNA-GCNJZUOMSA-N | NCGC00025179-12 | 225 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00017400-10 | [H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](C(=O)N[C@]1(C)O[C@]3(O)N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1CCC[C@]13[H])CN2C | LUZRJRNZXALNLM-JGRZULCMSA-N | NCGC00017400-10 | 226 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00163169-05 | CN1CCC(=C2c3ccccc3CCc3sccc32)CC1 | FIADGNVRKBPQEU-UHFFFAOYSA-N | NCGC00163169-05 | 227 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00262954-01 | COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1 | IRLWJILLXJGJTD-UHFFFAOYSA-N | NCGC00262954-01 | 228 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015928-05 | [H]/C(=C1\C(C)=C(CC(=O)O)c2cc(F)ccc21)c1ccc(S(C)(=O)=O)cc1 | MVGSNCBCUWPVDA-MFOYZWKCSA-N | NCGC00015928-05 | 229 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00160398-05 | CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(=N)N)ccc3c2)cc1 | ZESSXQLDESEKGC-UHFFFAOYSA-N | NCGC00160398-05 | 230 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00161601-02 | [H]/C(=C1\C(C)=C(CC(=O)O)c2cc(F)ccc21)c1ccc(SC)cc1 | LFWHFZJPXXOYNR-MFOYZWKCSA-N | NCGC00161601-02 | 231 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016490-12 | O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1 | LPEPZBJOKDYZAD-UHFFFAOYSA-N | NCGC00016490-12 | 232 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166006-02 | N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O | LEVWYRKDKASIDU-IMJSIDKUSA-N | NCGC00166006-02 | 233 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00249900-01 | Nc1ccccc1C(=O)OCC(O)CO | VHWSRELATOUTAG-UHFFFAOYSA-N | NCGC00249900-01 | 234 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00188865-03 | Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O | CUIHSIWYWATEQL-UHFFFAOYSA-N | NCGC00188865-03 | 235 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015870-27 | O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | GMGIWEZSKCNYSW-UHFFFAOYSA-N | NCGC00015870-27 | 236 | training | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00179274-03 | CCO[C@@H]1O[C@H](C(COCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1O | ULLNJSBQMBKOJH-SCNPRXQJSA-N | NCGC00179274-03 | 237 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00164501-02 | CC(=O)N/N=C/c1ccc([N+](=O)[O-])o1 | ACFHHZJOAUZSJU-XBXARRHUSA-N | NCGC00164501-02 | 238 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00253587-01 | Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2 | PHWXUGHIIBDVKD-UHFFFAOYSA-N | NCGC00253587-01 | 239 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00181039-02 | CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC | FMMOOAYVCKXGMF-MURFETPASA-N | NCGC00181039-02 | 240 | training | 1 | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00159551-02 | CN1C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21 | NFHRQQKPEBFUJK-HSZRJFAPSA-N | NCGC00159551-02 | 241 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00160370-02 | CC=CC=NNC(=O)c1ccncc1 | YLWYNCPRXFCNLQ-UHFFFAOYSA-N | NCGC00160370-02 | 242 | training | 1 | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00094852-03 | N[C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O | XUIIKFGFIJCVMT-LBPRGKRZSA-N | NCGC00094852-03 | 243 | training | 3 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00178555-02 | CN(C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21.O=C(O)C(=O)O | KTGRHKOEFSJQNS-BDQAORGHSA-N | NCGC00178555-02 | 244 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00094937-04 | CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12 | PUXBGTOOZJQSKH-UHFFFAOYSA-N | NCGC00094937-04 | 245 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00160527-03 | CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1.O=C(O)CC(O)(CC(=O)O)C(=O)O | HUZTYZBFZKRPFG-UHFFFAOYSA-N | NCGC00160527-03 | 246 | training | 4 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00168759-05 | O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1 | OOUGLTULBSNHNF-UHFFFAOYSA-N | NCGC00168759-05 | 247 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00016278-10 | Cc1cccc(Nc2ccccc2C(=O)O)c1C | HYYBABOKPJLUIN-UHFFFAOYSA-N | NCGC00016278-10 | 248 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00253693-01 | O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2 | QFGMXJOBTNZHEL-UHFFFAOYSA-N | NCGC00253693-01 | 249 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00159451-06 | CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2 | PFENFDGYVLAFBR-UHFFFAOYSA-N | NCGC00159451-06 | 250 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00163786-06 | CC(C)=C[C@@H]1[C@@H](C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C | VEMKTZHHVJILDY-UXHICEINSA-N | NCGC00163786-06 | 251 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00344565-01 | CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1 | PVLJETXTTWAYEW-UHFFFAOYSA-N | NCGC00344565-01 | 252 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00253598-01 | CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O | SIBQAECNSSQUOD-UHFFFAOYSA-N | NCGC00253598-01 | 253 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00160553-03 | O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1 | JYGLAHSAISAEAL-UHFFFAOYSA-N | NCGC00160553-03 | 254 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00249902-01 | O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1 | LGUDKOQUWIHXOV-UHFFFAOYSA-N | NCGC00249902-01 | 255 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015818-14 | O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1 | FSVJFNAIGNNGKK-UHFFFAOYSA-N | NCGC00015818-14 | 256 | training | 4 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00164546-02 | [H][C@]12SC([C@H]3CCCO3)=C(C(=O)O)N1C(=O)[C@]2([H])[C@@H](C)O | HGGAKXAHAYOLDJ-FHZUQPTBSA-N | NCGC00164546-02 | 257 | training | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166309-02 | [H][C@@]12CC[C@@](O)(CC=C)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@]12[H] | VWAUPFMBXBWEQY-ANULTFPQSA-N | NCGC00166309-02 | 258 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00091009-07 | [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)O | GCKMFJBGXUYNAG-HLXURNFRSA-N | NCGC00091009-07 | 259 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00161634-06 | [H][C@]12OC(=O)[C@]([H])(C)[C@]3([H])CC[C@@H](C)[C@]4([H])CC[C@@](C)(OOC143)O2 | BLUAFEHZUWYNDE-VUDJGEMNSA-N | NCGC00161634-06 | 260 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00182082-03 | CCO[C@H](Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O | CXGTZJYQWSUFET-LJQANCHMSA-N | NCGC00182082-03 | 261 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00159336-03 | [H][C@@]12CC(=O)N1[C@@H](C(=O)O)C(C)(C)S2(=O)=O | FKENQMMABCRJMK-RITPCOANSA-N | NCGC00159336-03 | 262 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00018237-09 | COP(=O)(OC)C(O)C(Cl)(Cl)Cl | NFACJZMKEDPNKN-UHFFFAOYSA-N | NCGC00018237-09 | 263 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00259302-01 | CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1 | RAPBNVDSDCTNRC-UHFFFAOYSA-N | NCGC00259302-01 | 264 | training | null | null | 0 | null | null | null | null | null | null | null | null | null | null |
NCGC00016296-07 | O=c1oc2ccccc2c(O)c1Cc1c(O)c2ccccc2oc1=O | DOBMPNYZJYQDGZ-UHFFFAOYSA-N | NCGC00016296-07 | 265 | training | null | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00095109-08 | COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1 | PNVNVHUZROJLTJ-UHFFFAOYSA-N | NCGC00095109-08 | 266 | training | 2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00094614-06 | Cc1cc(O)cc(C)c1Cl | OSDLLIBGSJNGJE-UHFFFAOYSA-N | NCGC00094614-06 | 267 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00094818-09 | CC[C@H](c1ccc(O)cc1)[C@@H](CC)c1ccc(O)cc1 | PBBGSZCBWVPOOL-HDICACEKSA-N | NCGC00094818-09 | 268 | training | 1 | null | null | null | null | null | null | null | 1 | null | null | null | null |
NCGC00164155-02 | O=C(OCc1ccccc1)c1ccc(O)cc1 | MOZDKDIOPSPTBH-UHFFFAOYSA-N | NCGC00164155-02 | 269 | training | 4 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00015558-14 | CC(C)NCC(O)c1ccc(O)c(O)c1 | JWZZKOKVBUJMES-UHFFFAOYSA-N | NCGC00015558-14 | 270 | training | 2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00249050-02 | O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O | XEDWWPGWIXPVRQ-UHFFFAOYSA-N | NCGC00249050-02 | 271 | training | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166134-02 | [H][C@@]12CCc3cc(O)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](OC(=O)CCC3CCCC3)CC[C@@]21[H] | UOACKFBJUYNSLK-XRKIENNPSA-N | NCGC00166134-02 | 272 | training | 3 | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00021304-05 | [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(=O)CO)CC[C@@]21[H] | ZESRJSPZRDMNHY-YFWFAHHUSA-N | NCGC00021304-05 | 273 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00249912-01 | O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12 | APQPGQGAWABJLN-UHFFFAOYSA-N | NCGC00249912-01 | 274 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00164503-02 | CC(O)C(=O)O.CCCCCCCCCCCCCCNCCO | HLFJBIVEMZFFOG-UHFFFAOYSA-N | NCGC00164503-02 | 275 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00159387-03 | CCCCCCCCCCCCSCCOCCO | BXSSNHYHHLFNAV-UHFFFAOYSA-N | NCGC00159387-03 | 276 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00178802-06 | CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN.CS(=O)(=O)O | IDDIJAWJANBQLJ-UHFFFAOYSA-N | NCGC00178802-06 | 277 | training | 3 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00167467-03 | [Br-].[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@@]34[H])[C@@]1(C)C[C@H](N1CCCCC1)[C@@H](OC(C)=O)C2 | VEPSYABRBFXYIB-PWXDFCLTSA-M | NCGC00167467-03 | 278 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00167509-02 | CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1.[Br-] | VPUGSHLBERYQGC-UHFFFAOYSA-M | NCGC00167509-02 | 279 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00249052-02 | CC(=O)CCC(=O)[O-].CC(=O)CCC(=O)[O-].O.O.[Ca+2] | WQFDRFDIWAMOPA-UHFFFAOYSA-L | NCGC00249052-02 | 280 | training | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00178241-04 | [Cl-][Pt]1([Cl-])[NH]CC[NH]1 | AOSGRXSRTJKHRA-UHFFFAOYSA-L | NCGC00178241-04 | 281 | training | 3 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00162116-04 | [H][C@]12SCC(COC(C)=O)=C(C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)CSc1ccncc1.[Na+] | VGEOUKPOQQEQSX-OALZAMAHSA-M | NCGC00162116-04 | 282 | training | 2 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00021125-03 | O=C([O-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+] | KPHWPUGNDIVLNH-UHFFFAOYSA-M | NCGC00021125-03 | 283 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00023016-07 | [H][C@]12SCC(CSc3nnnn3C)=C(C(=O)[O-])N1C(=O)[C@]2(NC(=O)CSCC#N)OC.[Na+] | BITQGIOJQWZUPL-PBCQUBLHSA-M | NCGC00023016-07 | 284 | training | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00178782-04 | O.[H][C@]12SC(C)(C)[C@]([H])(C(=O)[O-])N1C(=O)[C@@]2([H])NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C.[Na+] | SIGZQNJITOWQEF-VICXVTCVSA-M | NCGC00178782-04 | 285 | training | 0 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00159340-05 | [H][C@@]12CC(=O)N1[C@@H](C(=O)[O-])[C@](C)(Cn1ccnn1)S2(=O)=O.[Na+] | RFMIKMMOLPNEDG-QVUDESDKSA-M | NCGC00159340-05 | 286 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00189073-02 | Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21 | CYOHGALHFOKKQC-UHFFFAOYSA-N | NCGC00189073-02 | 287 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00160438-02 | c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1 | WEEYMMXMBFJUAI-UHFFFAOYSA-N | NCGC00160438-02 | 288 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00095209-06 | CC(C)=CCOc1c2occc2cc2ccc(=O)oc12 | OLOOJGVNMBJLLR-UHFFFAOYSA-N | NCGC00095209-06 | 289 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00024494-02 | C[C@@H](N)C(=O)O | QNAYBMKLOCPYGJ-UWTATZPHSA-N | NCGC00024494-02 | 290 | training | null | null | null | null | null | null | null | null | 0 | null | null | null | null |
NCGC00253603-01 | [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]3(C)O)[C@]1([H])[C@H](C)CC1=CC(=O)CC[C@@]12[H] | PTQMMNYJKCSPET-OMHQDGTGSA-N | NCGC00253603-01 | 291 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00167524-02 | CCC(C)(C)c1ccc(CC(C)CN2C[C@@H](C)O[C@@H](C)C2)cc1 | MQHLMHIZUIDKOO-AYHJJNSGSA-N | NCGC00167524-02 | 292 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00168352-02 | CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C | CXBMCYHAMVGWJQ-UHFFFAOYSA-N | NCGC00168352-02 | 293 | training | null | null | null | null | null | null | null | null | null | null | 1 | null | null |
NCGC00063561-03 | c1ccc(-c2nc[nH]c2-c2ccccc2)cc1 | CPHGOBGXZQKCKI-UHFFFAOYSA-N | NCGC00063561-03 | 294 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00093949-05 | [H][C@@]12CCC3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O | DBPWSSGDRRHUNT-CEGNMAFCSA-N | NCGC00093949-05 | 295 | training | 1 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00166298-02 | [H][C@@]12C=C(C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@](OC(C)=O)(C(C)=O)C(=C)C[C@@]21[H] | UDKABVSQKJNZBH-DWNQPYOZSA-N | NCGC00166298-02 | 296 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00024196-05 | [H][C@@]12C=C(C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(OC(C)=O)C(C)=O | RQZAXGRLVPAYTJ-GQFGMJRRSA-N | NCGC00024196-05 | 297 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00025004-04 | COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1 | JARNORYOPMINDY-UHFFFAOYSA-N | NCGC00025004-04 | 298 | training | 4 | null | null | null | null | null | null | null | null | null | 0 | null | null |
NCGC00249931-01 | [H][C@@](CCSC)(NC(C)=O)C(=O)NCCc1ccc(OC(=O)OCC)c(OC(=O)OCC)c1 | ZLVMAMIPILWYHQ-INIZCTEOSA-N | NCGC00249931-01 | 299 | training | null | null | null | null | null | null | null | null | null | null | 0 | null | null |
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