ID
stringlengths 15
15
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stringlengths 2
433
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stringlengths 27
27
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15
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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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