Datasets:
SaeedLab
/
BBB

Dataset card Data Studio Files
xet
Community
1
SMILES
string
label
int64
InChI_Key
string
scaffold
string
C#C[C@](O)(C=CCl)CC
1
ZEHYJZXQEQOSON-SSDOTTSWSA-N
null
CC[C@@](Br)(C(N)=O)C(C)C
1
YQZUCYWIGWXZQO-ZETCQYMHSA-N
null
CNC(=O)N[C@H](O)C(Cl)(Cl)Cl
1
BULMIDNYAWYAMZ-UWTATZPHSA-N
null
CC[C@H](C)[C@@](C)(COC(N)=O)COC(=O)NC(C)C
1
CBDPCXYQNVDTMW-GWCFXTLKSA-N
null
CC([C@H](C)OC(N)=O)[C@@H](C)OC(N)=O
1
XAIVVICFVUFHEP-GOHHTPAQSA-N
null
CC(C)C[C@@H](CN)CC(=O)O
1
AYXYPKUFHZROOJ-SSDOTTSWSA-N
null
CCOC(=O)N[C@H](O)C(Cl)(Cl)Cl
1
ITMSAWKLJVGBIT-GSVOUGTGSA-N
null
CC=CC(=O)N(CCC)[C@@H](CC)C(=O)N(C)C
1
CYZWCBZIBJLKCV-NSHDSACASA-N
null
FC(F)O[C@H](F)C(F)(F)F
1
DPYMFVXJLLWWEU-SFOWXEAESA-N
null
FC(F)O[C@H](Cl)C(F)(F)F
1
PIWKPBJCKXDKJR-SFOWXEAESA-N
null
CC[C@H](C)[C@@H](CC)C(N)=O
1
QRCJOCOSPZMDJY-NKWVEPMBSA-N
null
ClCCCl
1
WSLDOOZREJYCGB-UHFFFAOYSA-N
null
S=C=S
1
QGJOPFRUJISHPQ-UHFFFAOYSA-N
null
FC(F)=CCl
1
HTHNTJCVPNKCPZ-UHFFFAOYSA-N
null
ClCC(Cl)(Cl)Cl
1
QVLAWKAXOMEXPM-UHFFFAOYSA-N
null
ClC(Cl)=C(Cl)Cl
1
CYTYCFOTNPOANT-UHFFFAOYSA-N
null
N=C(N)SCCF
1
OOOBJDSBUDMEPW-UHFFFAOYSA-N
null
FC(F)(F)CC(Cl)Br
1
HHORFCCGNBAAOU-UHFFFAOYSA-N
null
FC(Br)CC(F)(F)F
1
BVMTUIGOAGPZCK-UHFFFAOYSA-N
null
O=S(=O)([O-])CCS
0
ZNEWHQLOPFWXOF-UHFFFAOYSA-M
null
CCCCNC(=O)OC[C@@](C)(CCC)COC(N)=O
1
PRBORDFJHHAISJ-ZDUSSCGKSA-N
null
C/C(=C\C(N)C(=O)O)CP(=O)(O)O
1
BDYHNCZIGYIOGJ-DUXPYHPUSA-N
null
CC[C@@H](C)[C@](C)(COC(N)=O)COC(=O)NC(C)C
1
CBDPCXYQNVDTMW-ZWNOBZJWSA-N
null
CC(C)[C@@H](Br)C(=O)NC(N)=O
1
CMCCHHWTTBEZNM-SCSAIBSYSA-N
null
CC[C@@H](C)[C@H](CC)C(=O)NC(N)=O
1
HLSLSXBFTXUKCY-RQJHMYQMSA-N
null
CC(=O)N[C@H](CCC(N)=O)C(=O)O
1
KSMRODHGGIIXDV-RXMQYKEDSA-N
null
CCCC(C)(COC(N)=O)COC(=O)NC(C)C
1
OFZCIYFFPZCNJE-UHFFFAOYSA-N
null
CCOC(=O)C(N)/C=C(\C)CP(=O)(O)O
1
OKDOWCKDTWNRCB-GQCTYLIASA-N
null
CCCCNC(=O)OC[C@](C)(CCC)COC(N)=O
1
PRBORDFJHHAISJ-CYBMUJFWSA-N
null
CC[C@H](C(N)=O)[C@@H](C)CC
1
QRCJOCOSPZMDJY-BQBZGAKWSA-N
null
C=C(C)C(=O)/C(=C\C(=O)O)OC
1
VOUGEZYPVGAPBB-GQCTYLIASA-N
null
C=C(C)C(=O)/C(=C/C(=O)O)OC
1
VOUGEZYPVGAPBB-XQRVVYSFSA-N
null
C[N+](C)(C)CCOC(N)=O
0
VPJXQGSRWJZDOB-UHFFFAOYSA-O
null
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O
0
YCPOZVAOBBQLRI-UHFFFAOYSA-N
null
Cl/C=C/Cl
1
KFUSEUYYWQURPO-OWOJBTEDSA-N
null
Cl/C=C\Cl
1
KFUSEUYYWQURPO-UPHRSURJSA-N
null
CSC(=N)N
1
SDDKIZNHOCEXTF-UHFFFAOYSA-N
null
CC(O)C(=O)O
1
JVTAAEKCZFNVCJ-UHFFFAOYSA-N
null
CC(C)CC(N)C(=O)O
1
ROHFNLRQFUQHCH-UHFFFAOYSA-N
null
CC(N)C(=O)O
1
QNAYBMKLOCPYGJ-UHFFFAOYSA-N
null
CCOC(OCC)P(=O)(O)CCCN
1
QIIVUOWTHWIXFO-UHFFFAOYSA-N
null
N[C@@H](CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O
1
HJPXZXVKLGEMGP-YUMQZZPRSA-N
null
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
0
FBPFZTCFMRRESA-KVTDHHQDSA-N
null
CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
0
PQLXHQMOHUQAKB-UHFFFAOYSA-O
null
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC
1
MHFRGQHAERHWKZ-UHFFFAOYSA-O
null
CC(Cl)Cl
1
SCYULBFZEHDVBN-UHFFFAOYSA-N
null
OCC(O)CO
1
PEDCQBHIVMGVHV-UHFFFAOYSA-N
null
[Kr]
1
DNNSSWSSYDEUBZ-UHFFFAOYSA-N
null
CC(C)=O
1
CSCPPACGZOOCGX-UHFFFAOYSA-N
null
C=CC
1
QQONPFPTGQHPMA-UHFFFAOYSA-N
null
O
1
XLYOFNOQVPJJNP-UHFFFAOYSA-N
null
N#N
1
IJGRMHOSHXDMSA-UHFFFAOYSA-N
null
[Ar]
1
XKRFYHLGVUSROY-UHFFFAOYSA-N
null
N#[N+]O
1
GQPLMRYTRLFLPF-UHFFFAOYSA-O
null
NN
1
OAKJQQAXSVQMHS-UHFFFAOYSA-N
null
[Xe]
1
FHNFHKCVQCLJFQ-UHFFFAOYSA-N
null
CCCOC(C)=O
1
YKYONYBAUNKHLG-UHFFFAOYSA-N
null
C=COCCCCOC=C
1
MWZJGRDWJVHRDV-UHFFFAOYSA-N
null
F/C=C\O/C=C/F
1
JMGNVALALWCTLC-HSFFGMMNSA-N
null
FC=COC=CF
1
JMGNVALALWCTLC-UHFFFAOYSA-N
null
CCCCCO
1
AMQJEAYHLZJPGS-UHFFFAOYSA-N
null
FC(F)OC(F)(F)[C@H](F)Cl
1
JPGQOUSTVILISH-SFOWXEAESA-N
null
[Ne]
1
GKAOGPIIYCISHV-UHFFFAOYSA-N
null
CCOC(C)(C)C
1
NUMQCACRALPSHD-UHFFFAOYSA-N
null
CCCBr
1
CYNYIHKIEHGYOZ-UHFFFAOYSA-N
null
F[C@H](Br)C(F)(F)F
1
RZXZIZDRFQFCTA-SFOWXEAESA-N
null
CCCCOC(C)=O
1
DKPFZGUDAPQIHT-UHFFFAOYSA-N
null
FC(F)(F)CCC(Cl)Br
1
MOTRIZITZMNVIG-UHFFFAOYSA-N
null
FC(F)(F)[C@H](Cl)Br
1
BCQZXOMGPXTTIC-SFOWXEAESA-N
null
COC(C)(C)C
1
BZLVMXJERCGZMT-UHFFFAOYSA-N
null
FS(F)(F)(F)(F)F
1
SFZCNBIFKDRMGX-UHFFFAOYSA-N
null
CCCCCOC(C)=O
1
PGMYKACGEOXYJE-UHFFFAOYSA-N
null
CCCCCCCCC
1
BKIMMITUMNQMOS-UHFFFAOYSA-N
null
CC(C)Br
1
NAMYKGVDVNBCFQ-UHFFFAOYSA-N
null
CCCCCCCCCC
1
DIOQZVSQGTUSAI-UHFFFAOYSA-N
null
CCCCCCCC
1
TVMXDCGIABBOFY-UHFFFAOYSA-N
null
C=CCCCCCC
1
KWKAKUADMBZCLK-UHFFFAOYSA-N
null
C=CCCCCCCC
1
JRZJOMJEPLMPRA-UHFFFAOYSA-N
null
CCCCC(C)C
1
GXDHCNNESPLIKD-UHFFFAOYSA-N
null
CCCCCC(C)C
1
JVSWJIKNEAIKJW-UHFFFAOYSA-N
null
CCC[C@H](C)CC
1
VLJXXKKOSFGPHI-SSDOTTSWSA-N
null
C=CCCCCCCCC
1
AFFLGGQVNFXPEV-UHFFFAOYSA-N
null
CCCCCCC(C)C
1
ZUBZATZOEPUUQF-UHFFFAOYSA-N
null
CCCCCCCC(C)C
1
SGVYKUFIHHTIFL-UHFFFAOYSA-N
null
CC(C)C[C@H](CN)CC(=O)O
1
AYXYPKUFHZROOJ-ZETCQYMHSA-N
null
CC(C[N+](C)(C)C)OC(N)=O
0
NZUPCNDJBJXXRF-UHFFFAOYSA-O
null
CCC
1
ATUOYWHBWRKTHZ-UHFFFAOYSA-N
null
CCCC(O)Cl
1
LVZIWKFQFKNSMO-UHFFFAOYSA-N
null
CC[C@H](CO)NCCN[C@H](CC)CO
0
AEUTYOVWOVBAKS-NXEZZACHSA-N
null
CC(=O)NC(CS)C(=O)O
0
PWKSKIMOESPYIA-UHFFFAOYSA-N
null
CC(C)(CO)C(O)C(=O)NCCC(=O)O
0
GHOKWGTUZJEAQD-UHFFFAOYSA-N
null
CC(C)(CO)C(O)C(=O)NCCCO
0
SNPLKNRPJHDVJA-UHFFFAOYSA-N
null
CC(C)(S)C(N)C(=O)O
0
VVNCNSJFMMFHPL-UHFFFAOYSA-N
null
CC(S)C(=O)NCC(=O)O
0
YTGJWQPHMWSCST-UHFFFAOYSA-N
null
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
0
MPBVHIBUJCELCL-UHFFFAOYSA-N
null
C[N+](C)(C)CC(O)CC(=O)O
0
PHIQHXFUZVPYII-UHFFFAOYSA-O
null
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br
0
WTWWXOGTJWMJHI-UHFFFAOYSA-N
null
NC(CCC(=O)O)C(=O)O
0
WHUUTDBJXJRKMK-UHFFFAOYSA-N
null
NC(CSCC(=O)O)C(=O)O
0
GBFLZEXEOZUWRN-UHFFFAOYSA-N
null
NCCCCCC(=O)O
0
SLXKOJJOQWFEFD-UHFFFAOYSA-N
null