Datasets:
SaeedLab
/
BBB

Dataset card Data Studio Files
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1
SMILES
string
label
int64
InChI_Key
string
scaffold
string
O[C@@H](c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)[C@@H]1CCCCN1
1
XEEQGYMUWCZPDN-WFASDCNBSA-N
c1ccc2c(C[C@@H]3CCCCN3)ccnc2c1
CC(Cc1ccccc1)N1CC(NC(=O)Nc2ccccc2)[O+]N1
1
UVFJXSLWFRQJMC-UHFFFAOYSA-N
O=C(Nc1ccccc1)NC1CN(CCc2ccccc2)N[O+]1
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C
0
IUPCWCLVECYZRV-UHFFFAOYSA-N
O=C1C=CC2OC2CCOC(=O)CCCC(OC2CCCCO2)CCC1
OCC(O)[C@H]1O[C@@H]2O[C@H](C(Cl)(Cl)Cl)O[C@@H]2[C@H]1O
1
OJYGBLRPYBAHRT-YCNXOVPFSA-N
C1C[C@H]2OCO[C@H]2O1
C=C1C[C@H](C)[C@@H]2C3Cc4ccc(O)cc4C2(CCN3CC2CCC2)C1
1
AZJPPZHRNFQRRE-JRZBMDTDSA-N
C=C1CC[C@@H]2C3Cc4ccccc4C2(CCN3CC2CCC2)C1
CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21
1
SVFXPTLYMIXFRX-UHFFFAOYSA-N
c1ccc(C2CCc3ccccc32)cc1
COC1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2C(C(=O)O)C(C)(C)SC21
0
BVCKFLJARNKCSS-UHFFFAOYSA-N
O=C(Cc1ccsc1)NC1C(=O)N2CCSC12
CCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C
1
OMRZBNMXSQDTGA-UHFFFAOYSA-N
c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
0
HBNPJJILLOYFJU-XLTVJXRZSA-N
c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2
COCC(=O)OC1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2C1C(C)C
0
HBNPJJILLOYFJU-UHFFFAOYSA-N
c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2
COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
0
HBNPJJILLOYFJU-VMPREFPWSA-N
c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2
CCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
1
OMRZBNMXSQDTGA-URLMMPGGSA-N
c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2
COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@H]1C(C)C
0
HBNPJJILLOYFJU-FQLXRVMXSA-N
c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2
COCC(=O)O[C@@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
0
HBNPJJILLOYFJU-URLMMPGGSA-N
c1ccc2c(c1)CCC(CCNCCCc1nc3ccccc3[nH]1)C2
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
1
FSVJFNAIGNNGKK-KRWDZBQOSA-N
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3[C@@H]2C1
CC(=O)O[C@@H]1[C@H]([N+]2(C)CCCCC2)C[C@@H]2[C@@H]3CC[C@@H]4C[C@@H](OC(C)=O)[C@@H]([N+]5(C)CCCCC5)C[C@]4(C)[C@@H]3CC[C@]21C
0
GVEAYVLWDAFXET-VWLGHFTBSA-N
C1CC[NH+]([C@@H]2CC[C@H]3CC[C@H]4[C@H]5C[C@@H]([NH+]6CCCCC6)CC5CC[C@H]4C3C2)CC1
CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C
0
BIDNLKIUORFRQP-UHFFFAOYSA-N
O=C(C[PH](=O)CCCCc1ccccc1)N1CCC(C2CCCCC2)C1
Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
1
NETZHAKZCGBWSS-CEDHKZHLSA-N
c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)N(CC2CCC2)CC[C@@]341
Oc1ccc2c3c1O[C@H]1[C@H](O)CC[C@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
1
NETZHAKZCGBWSS-QANQIFJLSA-N
c1cc2c3c(c1)O[C@H]1CCCC4[C@@H](C2)N(CC2CCC2)CC[C@@]341
Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1
0
ZKUDBRCEOBOWLF-UHFFFAOYSA-N
O=C(NN1CCCCCC1)NS(=O)(=O)c1ccc(CCNC(=O)c2ccon2)cc1
NC(=O)C1C=CN(CC2=C(C(=O)O)N3C(=O)[C@H](NC(=O)Cc4cccs4)[C@H]3SC2)C=C1
0
CYKWRFPOTZYTLZ-HNAYVOBHSA-N
O=C(Cc1cccs1)N[C@H]1C(=O)N2C=C(CN3C=CCC=C3)CS[C@H]12
CC1=C2C(c3cccc(Cl)c3)=NCCN=C2N(C)N1
1
CJGOZEVWXQGMCS-UHFFFAOYSA-N
C1=C2C(=NCCN=C2c2ccccc2)NN1
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
0
NCDNCNXCDXHOMX-YHIGAFCSSA-N
O=C(CNC(=O)NCc1cscn1)N[C@@H](CC[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
C=C(C)C(=O)C(=CC(=O)O)OC
1
VOUGEZYPVGAPBB-UHFFFAOYSA-N
null
CCOC(=O)C(N)C=C(C)CP(=O)(O)O
1
OKDOWCKDTWNRCB-UHFFFAOYSA-N
null
NCCCC(N)(C(=O)O)C(F)F
1
VLCYCQAOQCDTCN-UHFFFAOYSA-N
null
CC(=CC(N)C(=O)O)CP(=O)(O)O
1
BDYHNCZIGYIOGJ-UHFFFAOYSA-N
null
CC(O)=NO
0
RRUDCFGSUDOHDG-UHFFFAOYSA-N
null
CNC(=O)C(NC(=O)C(CC(C)C)C(O)C(O)=NO)C(C)(C)C
0
OCSMOTCMPXTDND-UHFFFAOYSA-N
null
O=C(C(O)CO)C(O)CO
0
WXYXERHRDKEISL-UHFFFAOYSA-N
null
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)OCC
0
SSQPWTVBQMWLSZ-UHFFFAOYSA-N
null
CCCCCCCCC=CCCCCCCC(N)(C=O)CO
0
BQTSPRJGHSTJPS-UHFFFAOYSA-N
null
CC(=O)OC(CC(=O)O)C[N+](C)(C)C
0
RDHQFKQIGNGIED-UHFFFAOYSA-O
null
CC(C)(O)C(F)(F)F
1
OCGWWLDZAFOHGD-UHFFFAOYSA-N
null
CCC(C)CC
1
PFEOZHBOMNWTJB-UHFFFAOYSA-N
null
CCCC(C)CC
1
VLJXXKKOSFGPHI-UHFFFAOYSA-N
null
CC[C@@H](CO)NCCN[C@@H](CC)CO
0
AEUTYOVWOVBAKS-UWVGGRQHSA-N
null
O=C(O)P(=O)(O)O
1
ZJAOAACCNHFJAH-UHFFFAOYSA-N
null
NC(CO)(CO)CO
0
LENZDBCJOHFCAS-UHFFFAOYSA-N
null
OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO
0
FBPFZTCFMRRESA-BXKVDMCESA-N
null
FC(F)(F)[C@@H](Cl)Br
1
BCQZXOMGPXTTIC-PVQJCKRUSA-N
null
F[C@@H](Br)C(F)(F)F
1
RZXZIZDRFQFCTA-PVQJCKRUSA-N
null
FC(F)(F)C[C@@H](Cl)Br
1
HHORFCCGNBAAOU-UWTATZPHSA-N
null
F[C@@H](Br)CC(F)(F)F
1
BVMTUIGOAGPZCK-UWTATZPHSA-N
null
CCCCNC(=O)OCC(C)(CCC)COC(N)=O
1
PRBORDFJHHAISJ-UHFFFAOYSA-N
null
CC(C)CO
1
ZXEKIIBDNHEJCQ-UHFFFAOYSA-N
null
CCC(C)[C@H](CC)C(=O)NC(N)=O
1
HLSLSXBFTXUKCY-MLWJPKLSSA-N
null
C[N+](C)(C)CCO
1
OEYIOHPDSNJKLS-UHFFFAOYSA-N
null
CN(C)CCO
1
UEEJHVSXFDXPFK-UHFFFAOYSA-N
null
CCC(C)(CC)OC(N)=O
1
SLWGJZPKHAXZQL-UHFFFAOYSA-N
null
C#CC(O)(/C=C/Cl)CC
1
ZEHYJZXQEQOSON-AATRIKPKSA-N
null
CCCC(C)(COC(N)=O)COC(N)=O
1
NPPQSCRMBWNHMW-UHFFFAOYSA-N
null
C#CC(C)(O)CC
1
QXLPXWSKPNOQLE-UHFFFAOYSA-N
null
CCN(CC)C(=S)SSC(=S)N(CC)CC
1
AUZONCFQVSMFAP-UHFFFAOYSA-N
null
FC(F)(Cl)C(F)(F)Cl
1
DDMOUSALMHHKOS-UHFFFAOYSA-N
null
CCC(Br)(CC)C(=O)NC(=O)NC(C)=O
1
SAZUGELZHZOXHB-UHFFFAOYSA-N
null
CC(=O)N[C@@H](CCC(N)=O)C(=O)O
1
KSMRODHGGIIXDV-YFKPBYRVSA-N
null
CCC(C)(C)O
1
MSXVEPNJUHWQHW-UHFFFAOYSA-N
null
CC(C)[C@H](Br)C(=O)NC(N)=O
1
CMCCHHWTTBEZNM-BYPYZUCNSA-N
null
CCCC[C@H](CC)CNC(=O)C[C@H](C)O
1
WTBQLHRVRKXSPX-QWRGUYRKSA-N
null
C[C@@H](CC(C)(C)O)O[C@H](O)C(Cl)(Cl)Cl
1
QVFWZNCVPCJQOP-WDSKDSINSA-N
null
C/C=C/C(=O)N(CC)[C@@H](CC)C(=O)N(C)C
1
LSAMUAYPDHUBQD-ZKXNXJMVSA-N
null
CCC(Br)(C(N)=O)C(C)C
1
YQZUCYWIGWXZQO-UHFFFAOYSA-N
null
CC[C@H](C)C(C)(COC(N)=O)COC(N)=O
1
LEROTMJVBFSIMP-ZETCQYMHSA-N
null
CC[C@H](C)C(C)(COC(N)=O)COC(=O)NC(C)C
1
CBDPCXYQNVDTMW-NKUHCKNESA-N
null
CCCCCC[C@H](C)NN
1
FODQIVGFADUBKE-QMMMGPOBSA-N
null
CC([C@H](C)OC(N)=O)[C@H](C)OC(N)=O
1
XAIVVICFVUFHEP-WDSKDSINSA-N
null
O[C@@H](OCC(CO[C@H](O)C(Cl)(Cl)Cl)(CO[C@H](O)C(Cl)(Cl)Cl)CO[C@H](O)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
1
OKACKALPXHBEMA-XAMCCFCMSA-N
null
CC(C)(C)C(=O)NCCCC(=O)O
1
SRPNQDXRVRCTNK-UHFFFAOYSA-N
null
CCS(=O)(=O)C(C)(C)S(=O)(=O)CC
1
CESKLHVYGRFMFP-UHFFFAOYSA-N
null
OC(Br)(Br)CBr
1
NUBMPIKHQPKNNS-UHFFFAOYSA-N
null
O=P(O)(O)OCC(Cl)(Cl)Cl
1
YYQRGCZGSFRBAM-UHFFFAOYSA-N
null
CCCC(CCC)(CCC)C(N)=O
1
ACBLZFZDCOGNHD-UHFFFAOYSA-N
null
CCCC(CCC)C(=O)OCOC(=O)C(C)(C)C
1
DJEFRLDEQKSNLM-UHFFFAOYSA-N
null
C=C[C@@H](N)CCC(=O)O
1
PJDFLNIOAUIZSL-RXMQYKEDSA-N
null
CCOC(=O)N[C@@H](O)C(Cl)(Cl)Cl
1
ITMSAWKLJVGBIT-VKHMYHEASA-N
null
CCC(Br)(CC)C(=O)NC(N)=O
1
OPNPQXLQERQBBV-UHFFFAOYSA-N
null
CCC[C@@H](O)Cl
1
LVZIWKFQFKNSMO-SCSAIBSYSA-N
null
C/C=C/C(=O)N(CCC)[C@@H](CC)C(=O)N(C)C
1
CYZWCBZIBJLKCV-LAHYYIKRSA-N
null
COC(F)(F)[C@@H](F)Br
1
YOQYDUAUSFAUER-UWTATZPHSA-N
null
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC
1
LKACJLUUJRMGFK-UHFFFAOYSA-N
null
C=CCC(CC)(CC)C(N)=O
1
LOMDVEFCNVDZMZ-UHFFFAOYSA-N
null
CCC(C)[C@H](CC)C(N)=O
1
QRCJOCOSPZMDJY-MLWJPKLSSA-N
null
CCCC(CCC)C(N)=O
1
OMOMUFTZPTXCHP-UHFFFAOYSA-N
null
N#[N+][O-]
1
GQPLMRYTRLFLPF-UHFFFAOYSA-N
null
FC(F)OC(F)(F)[C@@H](F)Cl
1
JPGQOUSTVILISH-PVQJCKRUSA-N
null
FC(F)O[C@@H](Cl)C(F)(F)F
1
PIWKPBJCKXDKJR-PVQJCKRUSA-N
null
CC(C)(C)O
1
DKGAVHZHDRPRBM-UHFFFAOYSA-N
null
COC(C)=O
1
KXKVLQRXCPHEJC-UHFFFAOYSA-N
null
CC(=O)OC(C)C
1
JMMWKPVZQRWMSS-UHFFFAOYSA-N
null
CC(=O)OCC(C)C
1
GJRQTCIYDGXPES-UHFFFAOYSA-N
null
CCC(C)CO
1
QPRQEDXDYOZYLA-UHFFFAOYSA-N
null
CC(=O)OCCC(C)C
1
MLFHJEHSLIIPHL-UHFFFAOYSA-N
null
FC(F)O[C@@H](F)C(F)(F)F
1
DPYMFVXJLLWWEU-PVQJCKRUSA-N
null
CCC(C)(C)OC
1
HVZJRWJGKQPSFL-UHFFFAOYSA-N
null
CCC[C@@H](C)CC
1
VLJXXKKOSFGPHI-ZETCQYMHSA-N
null
CC(=O)NCCC[C@H](NC(C)=O)C(=O)O
1
XUYANFPPYJSBPU-QMMMGPOBSA-N
null
OC(O)C(Cl)(Cl)Cl
1
RNFNDJAIBTYOQL-UHFFFAOYSA-N
null
CC(C)(CO)[C@H](O)C(=O)NCCCC(=O)O
1
SBBDHANTMHIRGW-MRVPVSSYSA-N
null
CNC(=O)N[C@@H](O)C(Cl)(Cl)Cl
1
BULMIDNYAWYAMZ-REOHCLBHSA-N
null