Datasets:
SaeedLab
/
BBB

Dataset card Data Studio Files
xet
Community
1
SMILES
string
label
int64
InChI_Key
string
scaffold
string
CC(C)CC(CN)CC(=O)O
1
AYXYPKUFHZROOJ-UHFFFAOYSA-N
null
CC(C)(O)C(Cl)(Cl)Cl
1
OSASVXMJTNOKOY-UHFFFAOYSA-N
null
O=S(=O)(O)CCS
0
ZNEWHQLOPFWXOF-UHFFFAOYSA-N
null
C[N+](C)(C)CCCCCC[N+](C)(C)C.[Br-].[Br-]
0
FAPSXSAPXXJTOU-UHFFFAOYSA-L
null
O=C([O-])P(=O)([O-])[O-].[Na+].[Na+].[Na+]
1
DFHAXXVZCFXGOQ-UHFFFAOYSA-K
null
O=S(=O)(O)CC[S]
1
VSAHTOPZGFNXJH-UHFFFAOYSA-N
null
[CH2][C]([CH]CC)CC
1
RCZWOYWKKNGSKJ-UHFFFAOYSA-N
null
CC(C[N+](C)(C)C)OC(N)=O.[Cl-]
0
XXRMYXBSBOVVBH-UHFFFAOYSA-N
null
O=S(=O)([O-])CCS.[Na+]
0
XOGTZOOQQBDUSI-UHFFFAOYSA-M
null
CCCCO
0
LRHPLDYGYMQRHN-UHFFFAOYSA-N
null
CCO
0
LFQSCWFLJHTTHZ-UHFFFAOYSA-N
null
CCC(C)=O
0
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
null
ClCC(Cl)Cl
0
UBOXGVDOUJQMTN-UHFFFAOYSA-N
null
CCCC(C)=O
0
XNLICIUVMPYHGG-UHFFFAOYSA-N
null
CCOC(C)=O
0
XEKOWRVHYACXOJ-UHFFFAOYSA-N
null
F/C=C/O/C=C/F
1
JMGNVALALWCTLC-ZPUQHVIOSA-N
null
O=NN(CCCl)C(=O)NCCCl
0
DLGOEMSEDOSKAD-UHFFFAOYSA-N
null
C=CC#N
0
NLHHRLWOUZZQLW-UHFFFAOYSA-N
null
NCCCS(=O)(=O)O
0
SNKZJIOFVMKAOJ-UHFFFAOYSA-N
null
CCCC(CCC)C(=O)O
0
NIJJYAXOARWZEE-UHFFFAOYSA-N
null
CCCC(C)(COC(N)=O)COC(=O)NC
0
MPWSEBACFSFMLW-UHFFFAOYSA-N
null
FCC(Cl)(Cl)Cl
0
ZXUJWPHOPHHZLR-UHFFFAOYSA-N
null
CC(=O)NC(CCC(N)=O)C(=O)O
1
KSMRODHGGIIXDV-UHFFFAOYSA-N
null
CC(=O)NCCCC(NC(C)=O)C(=O)O
1
XUYANFPPYJSBPU-UHFFFAOYSA-N
null
CC(C)C(Br)C(=O)NC(N)=O
1
CMCCHHWTTBEZNM-UHFFFAOYSA-N
null
BrC(Br)Br
1
DIKBFYAXUHHXCS-UHFFFAOYSA-N
null
CCCCC(CC)CNC(=O)CC(C)O
1
WTBQLHRVRKXSPX-UHFFFAOYSA-N
null
CCC(C)C(CC)C(=O)NC(N)=O
1
HLSLSXBFTXUKCY-UHFFFAOYSA-N
null
ClC(Cl)Cl
1
HEDRZPFGACZZDS-UHFFFAOYSA-N
null
CC=CC(=O)N(CC)C(CC)C(=O)N(C)C
1
LSAMUAYPDHUBQD-UHFFFAOYSA-N
null
ClCCl
1
YMWUJEATGCHHMB-UHFFFAOYSA-N
null
CC=C(CC)C(=O)NC(N)=O
1
QCUPYFTWJOZAOB-UHFFFAOYSA-N
null
FC(F)OC(F)(F)C(F)Cl
1
JPGQOUSTVILISH-UHFFFAOYSA-N
null
C#CC(O)(C=CCl)CC
1
ZEHYJZXQEQOSON-UHFFFAOYSA-N
null
C=C
1
VGGSQFUCUMXWEO-UHFFFAOYSA-N
null
FC(F)(F)C(Cl)Br
1
BCQZXOMGPXTTIC-UHFFFAOYSA-N
null
CC(C)(CO)C(O)C(=O)NCCCC(=O)O
1
SBBDHANTMHIRGW-UHFFFAOYSA-N
null
CCC(C)C(C)(COC(N)=O)COC(N)=O
1
LEROTMJVBFSIMP-UHFFFAOYSA-N
null
CNC(=O)NC(O)C(Cl)(Cl)Cl
1
BULMIDNYAWYAMZ-UHFFFAOYSA-N
null
COC(F)(F)C(Cl)Cl
1
RFKMCNOHBTXSMU-UHFFFAOYSA-N
null
CCCCCNCC(N)=O
1
GJNNXIYZWIZFRH-UHFFFAOYSA-N
null
CCC(C)C(C)(COC(N)=O)COC(=O)NC(C)C
1
CBDPCXYQNVDTMW-UHFFFAOYSA-N
null
FCC(F)(F)F
1
LVGUZGTVOIAKKC-UHFFFAOYSA-N
null
CCCCCCC(C)NN
1
FODQIVGFADUBKE-UHFFFAOYSA-N
null
CC(OC(N)=O)C(C)C(C)OC(N)=O
1
XAIVVICFVUFHEP-UHFFFAOYSA-N
null
OC(OCC(COC(O)C(Cl)(Cl)Cl)(COC(O)C(Cl)(Cl)Cl)COC(O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
1
OKACKALPXHBEMA-UHFFFAOYSA-N
null
FCOC(C(F)(F)F)C(F)(F)F
1
DFEYYRMXOJXZRJ-UHFFFAOYSA-N
null
FC(Br)C(F)(F)F
1
RZXZIZDRFQFCTA-UHFFFAOYSA-N
null
OCC(Br)(Br)Br
1
YFDSDPIBEUFTMI-UHFFFAOYSA-N
null
ClC=C(Cl)Cl
1
XSTXAVWGXDQKEL-UHFFFAOYSA-N
null
CCOC(N)=O
1
JOYRKODLDBILNP-UHFFFAOYSA-N
null
C=CC(N)CCC(=O)O
1
PJDFLNIOAUIZSL-UHFFFAOYSA-N
null
C=COC=C
1
QYKIQEUNHZKYBP-UHFFFAOYSA-N
null
CCOC(=O)NC(O)C(Cl)(Cl)Cl
1
ITMSAWKLJVGBIT-UHFFFAOYSA-N
null
CC=CC(=O)N(CCC)C(CC)C(=O)N(C)C
1
CYZWCBZIBJLKCV-UHFFFAOYSA-N
null
FC(F)OC(F)C(F)(F)F
1
DPYMFVXJLLWWEU-UHFFFAOYSA-N
null
CCOCC
1
RTZKZFJDLAIYFH-UHFFFAOYSA-N
null
CCCl
1
HRYZWHHZPQKTII-UHFFFAOYSA-N
null
C=COCC(F)(F)F
1
DLEGDLSLRSOURQ-UHFFFAOYSA-N
null
FC(F)OC(Cl)C(F)(F)F
1
PIWKPBJCKXDKJR-UHFFFAOYSA-N
null
COC(F)(F)C(F)Br
1
YOQYDUAUSFAUER-UHFFFAOYSA-N
null
CCC(C)C(CC)C(N)=O
1
QRCJOCOSPZMDJY-UHFFFAOYSA-N
null
O=C(O)CCCCCCCC(=O)O
0
BDJRBEYXGGNYIS-UHFFFAOYSA-N
null
CS(=O)(=O)OCCCCOS(C)(=O)=O
1
COVZYZSDYWQREU-UHFFFAOYSA-N
null
FC(F)(F)CCl
1
CYXIKYKBLDZZNW-UHFFFAOYSA-N
null
C/C=C(\CC)C(=O)NC(N)=O
1
QCUPYFTWJOZAOB-HWKANZROSA-N
null
NCCCNCCSP(=O)(O)O
0
JKOQGQFVAUAYPM-UHFFFAOYSA-N
null
CC(CC(C)(C)O)OC(O)C(Cl)(Cl)Cl
1
QVFWZNCVPCJQOP-UHFFFAOYSA-N
null
O=C(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
1
IEPBPSSCIZTJIF-UHFFFAOYSA-N
null
C/C=C/C(=O)N(CC)C(CC)C(=O)N(C)C
1
LSAMUAYPDHUBQD-RMKNXTFCSA-N
null
CC(C)(CO)[C@@H](O)C(=O)NCCCC(=O)O
1
SBBDHANTMHIRGW-QMMMGPOBSA-N
null
C/C=C/C(=O)N(CCC)C(CC)C(=O)N(C)C
1
CYZWCBZIBJLKCV-RMKNXTFCSA-N
null
CCC(CO)NCCNC(CC)CO
0
AEUTYOVWOVBAKS-UHFFFAOYSA-N
null
OCC(O)C(O)C(O)C(O)CO
0
FBPFZTCFMRRESA-UHFFFAOYSA-N
null
CC(Cl)(Cl)Cl
1
UOCLXMDMGBRAIB-UHFFFAOYSA-N
null
CCC(C)(C)C
1
HNRMPXKDFBEGFZ-UHFFFAOYSA-N
null
CCCC(C)C
1
AFABGHUZZDYHJO-UHFFFAOYSA-N
null
CCCCCCC
1
IMNFDUFMRHMDMM-UHFFFAOYSA-N
null
CCCCCC
1
VLKZOEOYAKHREP-UHFFFAOYSA-N
null
NC(=O)NO
1
VSNHCAURESNICA-UHFFFAOYSA-N
null
CCCCC
1
OFBQJSOFQDEBGM-UHFFFAOYSA-N
null
CCCO
1
BDERNNFJNOPAEC-UHFFFAOYSA-N
null
NC(N)=O
1
XSQUKJJJFZCRTK-UHFFFAOYSA-N
null
NCC(=O)O
1
DHMQDGOQFOQNFH-UHFFFAOYSA-N
null
NCCC[C@](N)(C(=O)O)C(F)F
1
VLCYCQAOQCDTCN-ZCFIWIBFSA-N
null
O=CN(O)CCCP(=O)(O)O
0
GJXWDTUCERCKIX-UHFFFAOYSA-N
null
CC(=O)NCCCS(=O)(=O)O
0
AFCGFAGUEYAMAO-UHFFFAOYSA-N
null
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
0
KCXVZYZYPLLWCC-UHFFFAOYSA-N
null
CC(O)(P(=O)(O)O)P(=O)(O)O
0
DBVJJBKOTRCVKF-UHFFFAOYSA-N
null
NCCC(O)(P(=O)(O)O)P(=O)(O)O
0
WRUUGTRCQOWXEG-UHFFFAOYSA-N
null
O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
0
ACSIXWWBWUQEHA-UHFFFAOYSA-N
null
NCCCC(O)(P(=O)(O)O)P(=O)(O)O
0
OGSPWJRAVKPPFI-UHFFFAOYSA-N
null
C[C@@H](C[N+](C)(C)C)OC(N)=O
0
NZUPCNDJBJXXRF-LURJTMIESA-O
null
CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C
0
RDHQFKQIGNGIED-MRVPVSSYSA-O
null
CC[C@H](CO)NCCN[C@@H](CC)CO
1
AEUTYOVWOVBAKS-AOOOYVTPSA-N
null
CC(=O)NCCC[C@@H](NC(C)=O)C(=O)O
1
XUYANFPPYJSBPU-MRVPVSSYSA-N
null
CCCC[C@@H](CC)CNC(=O)C[C@@H](C)O
1
WTBQLHRVRKXSPX-GHMZBOCLSA-N
null
CC[C@H](C)[C@@H](CC)C(=O)NC(N)=O
1
HLSLSXBFTXUKCY-NKWVEPMBSA-N
null
CC=CC(=O)N(CC)[C@H](CC)C(=O)N(C)C
1
LSAMUAYPDHUBQD-SNVBAGLBSA-N
null
C/C=C(/CC)C(=O)NC(N)=O
1
QCUPYFTWJOZAOB-HYXAFXHYSA-N
null