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 ⌀ |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
NCGC00255725-01 | C=CCOCC(O)CO | PAKCOSURAUIXFG-UHFFFAOYSA-N | NCGC00255725-01 | 11,700 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254750-01 | OCC=Cc1ccccc1 | OOCCDEMITAIZTP-UHFFFAOYSA-N | NCGC00254750-01 | 11,701 | training | 2 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259574-01 | CC(C)c1ccc(CO)cc1 | OIGWAXDAPKFNCQ-UHFFFAOYSA-N | NCGC00259574-01 | 11,702 | training | 3 | 0 | 0 | 0 | 0 | 1 | 1 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254799-01 | OCc1ccc(Cl)cc1Cl | DBHODFSFBXJZNY-UHFFFAOYSA-N | NCGC00254799-01 | 11,703 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257987-01 | OCC1CCC(CO)CC1 | YIMQCDZDWXUDCA-UHFFFAOYSA-N | NCGC00257987-01 | 11,704 | training | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257521-01 | OCc1cccnc1 | MVQVNTPHUGQQHK-UHFFFAOYSA-N | NCGC00257521-01 | 11,705 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00258876-01 | OCC1CCCO1 | BSYVTEYKTMYBMK-UHFFFAOYSA-N | NCGC00258876-01 | 11,706 | training | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257256-01 | OCC1CCCO1 | BSYVTEYKTMYBMK-UHFFFAOYSA-N | NCGC00257256-01 | 11,707 | training | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256152-01 | OCC1CC2CC1C1CCC(CO)C21 | OTLDLKLSNZMTTA-UHFFFAOYSA-N | NCGC00256152-01 | 11,708 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257347-01 | OCCc1ccccc1 | WRMNZCZEMHIOCP-UHFFFAOYSA-N | NCGC00257347-01 | 11,709 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256007-01 | Cc1ccccc1CCO | RUGISKODRCWQNE-UHFFFAOYSA-N | NCGC00256007-01 | 11,710 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256077-01 | OCCc1ccncc1 | DWPYQDGDWBKJQL-UHFFFAOYSA-N | NCGC00256077-01 | 11,711 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00255550-01 | OCCCc1ccccc1 | VAJVDSVGBWFCLW-UHFFFAOYSA-N | NCGC00255550-01 | 11,712 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256641-01 | OCCCC1CCCCC1 | CLYAQFSQLQTVNO-UHFFFAOYSA-N | NCGC00256641-01 | 11,713 | training | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254784-01 | OCCCCCO | ALQSHHUCVQOPAS-UHFFFAOYSA-N | NCGC00254784-01 | 11,714 | training | 1 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259794-01 | OCCCCO | WERYXYBDKMZEQL-UHFFFAOYSA-N | NCGC00259794-01 | 11,715 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257119-01 | OCCCCO | WERYXYBDKMZEQL-UHFFFAOYSA-N | NCGC00257119-01 | 11,716 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254655-01 | OCCCO | YPFDHNVEDLHUCE-UHFFFAOYSA-N | NCGC00254655-01 | 11,717 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259611-01 | OCCN(CCO)CCO | GSEJCLTVZPLZKY-UHFFFAOYSA-N | NCGC00259611-01 | 11,718 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254460-01 | OCCN(CCO)CCO | GSEJCLTVZPLZKY-UHFFFAOYSA-N | NCGC00254460-01 | 11,719 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257837-01 | O=NN(CCO)CCO | YFCDLVPYFMHRQZ-UHFFFAOYSA-N | NCGC00257837-01 | 11,720 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259040-01 | O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO | BPXVHIRIPLPOPT-UHFFFAOYSA-N | NCGC00259040-01 | 11,721 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00258025-01 | OCCN1CCN(CCO)CC1 | VARKIGWTYBUWNT-UHFFFAOYSA-N | NCGC00258025-01 | 11,722 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00255096-01 | OCCNCc1ccccc1 | XNIOWJUQPMKCIJ-UHFFFAOYSA-N | NCGC00255096-01 | 11,723 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254061-01 | OCCNCCO | ZBCBWPMODOFKDW-UHFFFAOYSA-N | NCGC00254061-01 | 11,724 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254292-01 | OCCO | LYCAIKOWRPUZTN-UHFFFAOYSA-N | NCGC00254292-01 | 11,725 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256756-01 | CC(CN(CCN(CC(C)OCCO)CC(C)OCCO)CC(C)OCCO)OCCO | YKNFBGRYAKVNNI-UHFFFAOYSA-N | NCGC00256756-01 | 11,726 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
NCGC00256777-01 | CC(COCCO)OCCO | OQNWUUGFAWNUME-UHFFFAOYSA-N | NCGC00256777-01 | 11,727 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254687-01 | OCCOc1cccc(OCCO)c1 | IAXFZZHBFXRZMT-UHFFFAOYSA-N | NCGC00254687-01 | 11,728 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00255798-01 | CCCCC(CC)COCCO | OHJYHAOODFPJOD-UHFFFAOYSA-N | NCGC00255798-01 | 11,729 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259654-01 | CCCCCCOCCO | UPGSWASWQBLSKZ-UHFFFAOYSA-N | NCGC00259654-01 | 11,730 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254448-01 | CCCCCCOCCO | UPGSWASWQBLSKZ-UHFFFAOYSA-N | NCGC00254448-01 | 11,731 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00260319-01 | CCCCCCCCCCCCCCCCCCOCCO | ICIDSZQHPUZUHC-UHFFFAOYSA-N | NCGC00260319-01 | 11,732 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00253996-01 | OCCOCCO | MTHSVFCYNBDYFN-UHFFFAOYSA-N | NCGC00253996-01 | 11,733 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00163771-03 | COCCOCCO | SBASXUCJHJRPEV-UHFFFAOYSA-N | NCGC00163771-03 | 11,734 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257967-01 | CCOCCOCCO | XXJWXESWEXIICW-UHFFFAOYSA-N | NCGC00257967-01 | 11,735 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257046-01 | CCCCCCOCCOCCO | GZMAAYIALGURDQ-UHFFFAOYSA-N | NCGC00257046-01 | 11,736 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259989-01 | OCCOCCOCCO | ZIBGPFATKBEMQZ-UHFFFAOYSA-N | NCGC00259989-01 | 11,737 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254097-01 | OCCOCCOCCO | ZIBGPFATKBEMQZ-UHFFFAOYSA-N | NCGC00254097-01 | 11,738 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257220-01 | COCCOCCOCCO | JLGLQAWTXXGVEM-UHFFFAOYSA-N | NCGC00257220-01 | 11,739 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00258872-01 | CCOCCOCCOCCO | WFSMVVDJSNMRAR-UHFFFAOYSA-N | NCGC00258872-01 | 11,740 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256095-01 | CCCOCCOCCOCCO | KCBPVRDDYVJQHA-UHFFFAOYSA-N | NCGC00256095-01 | 11,741 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259178-01 | OCCOCCOCCOCCO | UWHCKJMYHZGTIT-UHFFFAOYSA-N | NCGC00259178-01 | 11,742 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 | 0 |
NCGC00259270-01 | OCCOCCOCCOCCOCCO | JLFNLZLINWHATN-UHFFFAOYSA-N | NCGC00259270-01 | 11,743 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257199-01 | OCCOCCOCCOCCOCCO | JLFNLZLINWHATN-UHFFFAOYSA-N | NCGC00257199-01 | 11,744 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256118-01 | OCCSc1ccccc1 | KWWZHCSQVRVQGF-UHFFFAOYSA-N | NCGC00256118-01 | 11,745 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00258381-01 | OCCSCCO | YODZTKMDCQEPHD-UHFFFAOYSA-N | NCGC00258381-01 | 11,746 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256221-01 | OCCSCSCCO | GAECBAMNQFGJIM-UHFFFAOYSA-N | NCGC00256221-01 | 11,747 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254620-01 | O=C(NCO)NCO | QUBQYFYWUJJAAK-UHFFFAOYSA-N | NCGC00254620-01 | 11,748 | training | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00255786-01 | ON=CC=NO | LJHFIVQEAFAURQ-UHFFFAOYSA-N | NCGC00255786-01 | 11,749 | training | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00255888-01 | O=P(O)(O)c1ccccc1 | QLZHNIAADXEJJP-UHFFFAOYSA-N | NCGC00255888-01 | 11,750 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00260102-01 | O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O | WNKQDGLSQUASME-UHFFFAOYSA-N | NCGC00260102-01 | 11,751 | training | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00257488-01 | COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O | CXVGEDCSTKKODG-UHFFFAOYSA-N | NCGC00257488-01 | 11,752 | training | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256166-01 | CC(C)c1ccc(S(=O)(=O)O)cc1 | CVLHGLWXLDOELD-UHFFFAOYSA-N | NCGC00256166-01 | 11,753 | training | 4 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00255723-01 | O=S(=O)(O)c1ccc(Cl)cc1 | RJWBTWIBUIGANW-UHFFFAOYSA-N | NCGC00255723-01 | 11,754 | training | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254435-01 | C1CCC(SSC2CCCCC2)CC1 | ODHAQPXNQDBHSH-UHFFFAOYSA-N | NCGC00254435-01 | 11,755 | training | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00255499-01 | NC(=S)c1c(Cl)cccc1Cl | KGKGSIUWJCAFPX-UHFFFAOYSA-N | NCGC00255499-01 | 11,756 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259231-01 | NC(=S)Nc1ccccc1 | FULZLIGZKMKICU-UHFFFAOYSA-N | NCGC00259231-01 | 11,757 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00258720-01 | S=C=S | QGJOPFRUJISHPQ-UHFFFAOYSA-N | NCGC00258720-01 | 11,758 | training | 3 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00259290-01 | CCCc1cc(=O)[nH]c(=S)[nH]1 | KNAHARQHSZJURB-UHFFFAOYSA-N | NCGC00259290-01 | 11,759 | training | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00258846-01 | S=C1NCCN1 | PDQAZBWRQCGBEV-UHFFFAOYSA-N | NCGC00258846-01 | 11,760 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 | 0 | 0 | 0 | 0 |
NCGC00254936-01 | S=C1NCCN1 | PDQAZBWRQCGBEV-UHFFFAOYSA-N | NCGC00254936-01 | 11,761 | training | 2 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00254571-01 | CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1 | LCCNCVORNKJIRZ-UHFFFAOYSA-N | NCGC00254571-01 | 11,762 | training | 4 | 1 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 |
NCGC00256198-01 | CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS | IMQFZQVZKBIPCQ-UHFFFAOYSA-N | NCGC00256198-01 | 11,763 | training | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 1 |
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