ID
stringlengths 15
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
⌀ | 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
⌀ | SR-HSE
float64 0
1
⌀ | SR-MMP
float64 0
1
⌀ | SR-p53
float64 0
1
⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00160664-03
|
O=[N+]([O-])c1ccc(O)c2ncccc12
|
RJIWZDNTCBHXAL-UHFFFAOYSA-N
|
NCGC00160664-03
| 100
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00018258-10
|
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
|
DDXORDQKGIZAME-UHFFFAOYSA-N
|
NCGC00018258-10
| 101
|
training
| 0
| null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00179676-03
|
[H][C@@]12CCC3=CCCC[C@]3([H])[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C#C
|
YNVGQYHLRCDXFQ-JBKQDOAHSA-N
|
NCGC00179676-03
| 102
|
training
| 1
| null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00095169-05
|
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C
|
PQLXHQMOHUQAKB-UHFFFAOYSA-N
|
NCGC00095169-05
| 103
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00249921-01
|
C/C(=C(/OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1
|
JMFOSJNGKJCTMJ-ZHZULCJRSA-N
|
NCGC00249921-01
| 104
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00344561-01
|
[H][C@@]12CCC3=C/C(=N/O)CC[C@]3([H])[C@@]1([H])CC[C@@]1(CC)[C@@]2([H])CC[C@]1(C#C)OC(C)=O
|
KIQQMECNKUGGKA-NMYWJIRASA-N
|
NCGC00344561-01
| 105
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00181129-06
|
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1
|
ZBNZXTGUTAYRHI-UHFFFAOYSA-N
|
NCGC00181129-06
| 106
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00095196-06
|
CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
|
MPMFCABZENCRHV-UHFFFAOYSA-N
|
NCGC00095196-06
| 107
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159449-04
|
CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1
|
WHLUQAYNVOGZST-UHFFFAOYSA-N
|
NCGC00159449-04
| 108
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00161602-06
|
Cl.[H][C@@]12C(=C(O)[C@]3(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]3([H])[C@H]1O)C(=O)c1c(O)cccc1[C@@H]2C
|
RUYHIJHUVHIMIR-CVHRZJFOSA-N
|
NCGC00161602-06
| 109
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00017323-08
|
Cl.[H][C@]12C[C@@]3([H])[C@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C1C(=O)c1c(O)cccc1[C@@]2(C)O
|
XMEVHPAGJVLHIG-FMZCEJRJSA-N
|
NCGC00017323-08
| 110
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00262926-01
|
Cl.Nc1cc(C(F)(F)F)ccc1S
|
FIAGYDIJZOWVAB-UHFFFAOYSA-N
|
NCGC00262926-01
| 111
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00166142-04
|
Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1
|
OWULVAZDMWJBLB-UHFFFAOYSA-N
|
NCGC00166142-04
| 112
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00165740-05
|
CCOC(=O)[C@H](CCc1ccccc1)N[C@H]1CCc2ccccc2N(CC(=O)O)C1=O.Cl
|
VPSRQEHTHIMDQM-FKLPMGAJSA-N
|
NCGC00165740-05
| 113
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00091195-08
|
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
|
ACGUYXCXAPNIKK-UHFFFAOYSA-N
|
NCGC00091195-08
| 114
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00160556-02
|
O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O
|
NEMNPWINWMHUMR-UHFFFAOYSA-N
|
NCGC00160556-02
| 115
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00159417-05
|
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
|
XEFQLINVKFYRCS-UHFFFAOYSA-N
|
NCGC00159417-05
| 116
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00164034-05
|
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1
|
ICUTUKXCWQYESQ-UHFFFAOYSA-N
|
NCGC00164034-05
| 117
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00164581-02
|
[H][C@@]12CCc3cc(OC(=O)N(CCCl)CCCl)ccc3[C@@]1([H])CC[C@]1(C)[C@@H](O)CC[C@@]21[H]
|
FRPJXPJMRWBBIH-RBRWEJTLSA-N
|
NCGC00164581-02
| 118
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015254-20
|
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1
|
QZUDBNBUXVUHMW-UHFFFAOYSA-N
|
NCGC00015254-20
| 119
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00024778-02
|
CNCCCCOc1ccccc1Cc1ccccc1
|
QSQQPMHPCBLLGX-UHFFFAOYSA-N
|
NCGC00024778-02
| 120
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00024379-16
|
[H][C@]1(C[C@H]2C[C@@]3([H])c4cc(OC)c(OC)cc4CCN3C[C@@H]2CC)NCCc2cc(OC)c(OC)cc21
|
AUVVAXYIELKVAI-CKBKHPSWSA-N
|
NCGC00024379-16
| 121
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00163468-05
|
[H][C@]12N[C@@]1([H])CN1C3=C(C(=O)C(N)=C(C)C3=O)[C@@]([H])(COC(N)=O)[C@]12OC
|
NWIBSHFKIJFRCO-WUDYKRTCSA-N
|
NCGC00163468-05
| 122
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00025060-15
|
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
|
FBOZXECLQNJBKD-ZDUSSCGKSA-N
|
NCGC00025060-15
| 123
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263568-01
|
O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O.[H][C@]12C=C(CC)C[N@](Cc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@]3([H])[C@]45CCN4CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@]45[H])C1)C2
|
CILBMBUYJCWATM-UDRBCWGGSA-N
|
NCGC00263568-01
| 124
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016786-15
|
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2
|
HPNSFSBZBAHARI-RUDMXATFSA-N
|
NCGC00016786-15
| 125
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091120-13
|
COC1=CC(=O)C[C@@H](C)[C@]12Oc1c(Cl)c(OC)cc(OC)c1C2=O
|
DDUHZTYCFQRHIY-RBHXEPJQSA-N
|
NCGC00091120-13
| 126
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00169964-05
|
[H][C@@]1([C@H](O)CC2CC(=O)NC(=O)C2)C[C@@H](C)C[C@H](C)C1=O
|
YPHMISFOHDHNIV-FSZOTQKASA-N
|
NCGC00169964-05
| 127
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263539-01
|
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
|
MVWVFYHBGMAFLY-UHFFFAOYSA-N
|
NCGC00263539-01
| 128
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00015774-06
|
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
|
BAINIUMDFURPJM-UHFFFAOYSA-N
|
NCGC00015774-06
| 129
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015718-12
|
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
|
HRRBJVNMSRJFHQ-UHFFFAOYSA-N
|
NCGC00015718-12
| 130
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160566-02
|
Cc1ccc2c(Br)cc(Br)c(O)c2n1
|
BNACJQWJZKPAPV-UHFFFAOYSA-N
|
NCGC00160566-02
| 131
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00160554-02
|
O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O
|
RPAJWWXZIQJVJF-UHFFFAOYSA-N
|
NCGC00160554-02
| 132
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00258497-01
|
CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
|
TXUZVZSFRXZGTL-QPLCGJKRSA-N
|
NCGC00258497-01
| 133
|
training
| null | null | 0
| null | 1
| null | null | null | null | null | null | null | null |
NCGC00159458-05
|
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)[O-].[Ca+2]
|
FQCKMBLVYCEXJB-MNSAWQCASA-L
|
NCGC00159458-05
| 134
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160590-03
|
O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1
|
NPUZIGSOEWMFKK-UHFFFAOYSA-N
|
NCGC00160590-03
| 135
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263480-01
|
[H][C@@]12C[C@H](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
|
PSGAAPLEWMOORI-PEINSRQWSA-N
|
NCGC00263480-01
| 136
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00163125-06
|
[H][C@@]12CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@H](C(C)=O)CC[C@@]21[H]
|
ORNBQBCIOKFOEO-QGVNFLHTSA-N
|
NCGC00163125-06
| 137
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00164139-03
|
CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1
|
IYAZLDLPUNDVAG-UHFFFAOYSA-N
|
NCGC00164139-03
| 138
|
training
| 4
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00017324-07
|
[H][C@@]12C(=C[C@H](C)C[C@@H]1OC(=O)C(C)(C)CC)C=C[C@H](C)[C@@H]2CC[C@@H]1C[C@@H](O)CC(=O)O1
|
RYMZZMVNJRMUDD-HGQWONQESA-N
|
NCGC00017324-07
| 139
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00159462-04
|
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
|
NCDNCNXCDXHOMX-XGKFQTDJSA-N
|
NCGC00159462-04
| 140
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00182059-03
|
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O
|
BQSJTQLCZDPROO-UHFFFAOYSA-N
|
NCGC00182059-03
| 141
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015155-11
|
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1
|
UIEATEWHFDRYRU-UHFFFAOYSA-N
|
NCGC00015155-11
| 142
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00167500-02
|
CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C
|
HQMNCQVAMBCHCO-DJRRULDNSA-N
|
NCGC00167500-02
| 143
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00091585-05
|
CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1
|
FMJSMJQBSVNSBF-UHFFFAOYSA-N
|
NCGC00091585-05
| 144
|
training
| 0
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00182850-02
|
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
|
JRTIDHTUMYMPRU-UHFFFAOYSA-N
|
NCGC00182850-02
| 145
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00262942-01
|
CCC(CN)=C(c1ccccc1)c1ccccc1.Cl
|
NFYYMNADTASPEE-UHFFFAOYSA-N
|
NCGC00262942-01
| 146
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00178069-05
|
Cl.Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1
|
UNPLRYRWJLTVAE-UHFFFAOYSA-N
|
NCGC00178069-05
| 147
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00250401-02
|
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)[C@H](O)C1.Cl
|
LGMSNQNWOCSPIK-LWHGMNCYSA-N
|
NCGC00250401-02
| 148
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00182060-03
|
COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1.Cl
|
JMUPNNYLJGSMPK-JPJJPTBZSA-N
|
NCGC00182060-03
| 149
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00178369-05
|
CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1.Cl
|
NLOALSPYZIIXEO-UHFFFAOYSA-N
|
NCGC00178369-05
| 150
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00016246-09
|
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
|
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
|
NCGC00016246-09
| 151
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253658-01
|
CN(C)[C@@H](CCOc1cccc2ccccc12)c1ccccc1
|
USRHYDPUVLEVMC-FQEVSTJZSA-N
|
NCGC00253658-01
| 152
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00164483-03
|
Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12
|
LOCIGFDPZFJXFT-UHFFFAOYSA-N
|
NCGC00164483-03
| 153
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160412-04
|
Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12
|
YKWQHMLRAPIWDP-UHFFFAOYSA-N
|
NCGC00160412-04
| 154
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00022001-13
|
COc1cc([C@@H]2c3cc4c(cc3[C@H](O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
|
YJGVMLPVUAXIQN-XVVDYKMHSA-N
|
NCGC00022001-13
| 155
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091250-12
|
[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@]1([H])c3[nH]c4cc(OC)ccc4c3CCN1C2
|
QEVHRUUCFGRFIF-MDEJGZGSSA-N
|
NCGC00091250-12
| 156
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00319019-01
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)CC3OC1CC(N2CCOC(OC)C2)C(O)C(C)O1
|
CTMCWCONSULRHO-WQKZQJHCSA-N
|
NCGC00319019-01
| 157
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159456-11
|
CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
|
YLMAHDNUQAMNNX-UHFFFAOYSA-N
|
NCGC00159456-11
| 158
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00018158-09
|
COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC.CS(=O)(=O)O
|
VJECBOKJABCYMF-UHFFFAOYSA-N
|
NCGC00018158-09
| 159
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00094574-15
|
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F
|
ZOCSXAVNDGMNBV-UHFFFAOYSA-N
|
NCGC00094574-15
| 160
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00262950-01
|
Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2
|
RBGAHDDQSRBDOG-UHFFFAOYSA-N
|
NCGC00262950-01
| 161
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160408-03
|
CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1
|
CZCHIEJNWPNBDE-UHFFFAOYSA-N
|
NCGC00160408-03
| 162
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00095082-06
|
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
|
OIRFJRBSRORBCM-UHFFFAOYSA-N
|
NCGC00095082-06
| 163
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091455-09
|
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
|
RZEKVGVHFLEQIL-UHFFFAOYSA-N
|
NCGC00091455-09
| 164
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00319023-02
|
[H][C@@]1(CC(=O)O)Nc2ccc(C(=O)N3CCC(C4CCNCC4)CC3)cc2CN(C)C1=O
|
PYZOVVQJTLOHDG-FQEVSTJZSA-N
|
NCGC00319023-02
| 165
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160665-02
|
O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2
|
GZIISXIDAZYOLI-UHFFFAOYSA-N
|
NCGC00160665-02
| 166
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00249916-01
|
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1
|
HZTMGWSBSDLALI-UHFFFAOYSA-N
|
NCGC00249916-01
| 167
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00160648-02
|
O=C(N/N=C/c1ccccc1O)c1ccncc1
|
VBIZUNYMJSPHBH-OQLLNIDSSA-N
|
NCGC00160648-02
| 168
|
training
| null | null | null | null | null | null | null | null | 0
| null | null | null | null |
NCGC00168085-05
|
O=C(CCCCCCC(=O)Nc1ccccc1)NO
|
WAEXFXRVDQXREF-UHFFFAOYSA-N
|
NCGC00168085-05
| 169
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00160373-02
|
Nc1ccc(C(=O)Nc2ccccc2N)cc1
|
QGMGHALXLXKCBD-UHFFFAOYSA-N
|
NCGC00160373-02
| 170
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00178737-05
|
C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.C[C@@H](CN(C)C)CN1c2ccccc2Sc2ccccc21.O=C(O)[C@@H](O)[C@@H](O)C(=O)O
|
AJZJIYUOOJLBAU-ZYIUJVGZSA-N
|
NCGC00178737-05
| 171
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263572-01
|
O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1
|
BOFQWVMAQOTZIW-UHFFFAOYSA-N
|
NCGC00263572-01
| 172
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015360-08
|
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
|
QPCDCPDFJACHGM-UHFFFAOYSA-N
|
NCGC00015360-08
| 173
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016876-12
|
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1
|
HXHWSAZORRCQMX-UHFFFAOYSA-N
|
NCGC00016876-12
| 174
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00017257-14
|
[H][C@@]12Cc3cn(C)c4cccc(c34)[C@@]1([H])C[C@@H](CNC(=O)OCc1ccccc1)CN2C
|
WZHJKEUHNJHDLS-QTGUNEKASA-N
|
NCGC00017257-14
| 175
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00262533-02
|
[H][C@@]12c3c4c5ccccc5n3C(=O)C[C@]1(CC)CCCN2CC4
|
WYJAPUKIYAZSEM-MOPGFXCFSA-N
|
NCGC00262533-02
| 176
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00164590-02
|
[H][C@]12CC[C@@]3(C)[C@@]([H])([C@@H]4C[C@@H]4[C@@]34CCC(=O)O4)[C@]1([H])[C@H]1C[C@H]1C1=CC(=O)CC[C@@]12C
|
METQSPRSQINEEU-HXCATZOESA-N
|
NCGC00164590-02
| 177
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159544-03
|
CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21
|
HTGCJAAPDHZCHL-UHFFFAOYSA-N
|
NCGC00159544-03
| 178
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00025212-08
|
C[C@@]12C(=O)OC(=O)[C@]1(C)C1CCC2O1
|
DHZBEENLJMYSHQ-OBDNUKKESA-N
|
NCGC00025212-08
| 179
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00263565-01
|
[H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@@]21[H]
|
SIGSPDASOTUPFS-XUDSTZEESA-N
|
NCGC00263565-01
| 180
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00163778-09
|
C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl.O=S(=O)(O)O
|
XVTXMTOYQVRHSK-UHFFFAOYSA-N
|
NCGC00163778-09
| 181
|
training
| null | null | null | null | null | null | null | null | null | null | 1
| null | null |
NCGC00263548-01
|
O=S(=O)(O)O.[H][C@@]12N(C)c3cc(OC)c([C@@]4(C(=O)OC)C[C@H]5C[N@@](CCc6c4[nH]c4ccccc64)C[C@](O)(CC)C5)cc3[C@@]13CCN1CC=C[C@@](CC)([C@@H](OC(C)=O)[C@]2(O)C(=O)OC)[C@]13[H]
|
KDQAABAKXDWYSZ-PNYVAJAMSA-N
|
NCGC00263548-01
| 182
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00016765-09
|
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
|
HUPFGZXOMWLGNK-UHFFFAOYSA-N
|
NCGC00016765-09
| 183
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00253742-01
|
CCOC(=O)C(c1c(O)c2ccccc2oc1=O)c1c(O)c2ccccc2oc1=O
|
JCLHQFUTFHUXNN-UHFFFAOYSA-N
|
NCGC00253742-01
| 184
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00188346-02
|
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
|
MFAQYJIYDMLAIM-UHFFFAOYSA-N
|
NCGC00188346-02
| 185
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091532-06
|
Oc1ccc(Cl)cc1Cc1ccccc1
|
NCKMMSIFQUPKCK-UHFFFAOYSA-N
|
NCGC00091532-06
| 186
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00164625-04
|
COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-])c1-c1ccc(F)cc1.[Na+]
|
GPUADMRJQVPIAS-QCVDVZFFSA-M
|
NCGC00164625-04
| 187
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00091183-04
|
Oc1c(Br)cc(Br)cc1Br
|
BSWWXRFVMJHFBN-UHFFFAOYSA-N
|
NCGC00091183-04
| 188
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00249891-01
|
CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1
|
NUNIWXHYABYXKF-UHFFFAOYSA-N
|
NCGC00249891-01
| 189
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00094561-06
|
CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C
|
SBNFWQZLDJGRLK-UHFFFAOYSA-N
|
NCGC00094561-06
| 190
|
training
| 1
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00023064-05
|
[H][C@@]12C[C@H](C)C3=CC(=O)CC[C@]3(C)[C@@]1([H])CC[C@@]1(C)[C@@]2([H])CC[C@]1(O)C(C)=O
|
FRQMUZJSZHZSGN-HBNHAYAOSA-N
|
NCGC00023064-05
| 191
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00024246-15
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
STQGQHZAVUOBTE-VGBVRHCVSA-N
|
NCGC00024246-15
| 192
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00165767-04
|
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1
|
GVOUFPWUYJWQSK-UHFFFAOYSA-N
|
NCGC00165767-04
| 193
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
NCGC00263521-01
|
[H][C@@]12C[C@H]3OC(C)=N[C@@]3(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@@]21C
|
FBHSPRKOSMHSIF-GRMWVWQJSA-N
|
NCGC00263521-01
| 194
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00159346-04
|
CN(C/C=C/C#CC(C)(C)C)Cc1cccc2ccccc12
|
DOMXUEMWDBAQBQ-WEVVVXLNSA-N
|
NCGC00159346-04
| 195
|
training
| 3
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00166086-03
|
CC(C)CCCC(C)N
|
QNIVIMYXGGFTAK-UHFFFAOYSA-N
|
NCGC00166086-03
| 196
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00018139-07
|
CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1
|
SFBODOKJTYAUCM-UHFFFAOYSA-N
|
NCGC00018139-07
| 197
|
training
| null | null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00179385-03
|
CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O
|
GNUXVOXXWGNPIV-UHFFFAOYSA-N
|
NCGC00179385-03
| 198
|
training
| 2
| null | null | null | null | null | null | null | null | null | 0
| null | null |
NCGC00015121-17
|
CC(COc1ccccc1)N(CCCl)Cc1ccccc1
|
QZVCTJOXCFMACW-UHFFFAOYSA-N
|
NCGC00015121-17
| 199
|
training
| null | null | null | null | null | null | null | null | 1
| null | null | null | null |
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