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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.