SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
CCN(CC)CCNC(=O)COc1ccc(Cl)cc1
| 1
|
UORGKWWJEQDTGX-UHFFFAOYSA-N
|
c1ccccc1
|
COCCCC/C(=N\OCCN)c1ccc(Cl)cc1
| 1
|
XXPVSQRPGBUFKM-SAPNQHFASA-N
|
c1ccccc1
|
NC/C(=C/F)CCc1ccc(F)cc1
| 1
|
VXLBSYHAEKDUSU-JXMROGBWSA-N
|
c1ccccc1
|
CCC(=O)Nc1ccc(O)cc1
| 1
|
SSMYTAQHMUHRSK-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)(O)C(C)(O)c1ccc(Cl)cc1
| 1
|
HTYIXCKSEQQCJO-UHFFFAOYSA-N
|
c1ccccc1
|
C[C@@H](Cc1ccccc1)NN
| 1
|
VXTWEDPZMSVFEF-QMMMGPOBSA-N
|
c1ccccc1
|
CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
| 1
|
JTVPZMFULRWINT-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(Nc1ccc(O)cc1)C(Cl)(Cl)Cl
| 1
|
NTYKIFFNZLTOFT-UHFFFAOYSA-N
|
c1ccccc1
|
[N-]=[N+]=NCC(=O)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
| 1
|
SGRUZFCHLOFYHZ-ONGXEEELSA-N
|
c1ccccc1
|
C[C@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 1
|
SNPPWIUOZRMYNY-VIFPVBQESA-N
|
c1ccccc1
|
CN[C@@H](C)Cc1ccccc1
| 1
|
MYWUZJCMWCOHBA-VIFPVBQESA-N
|
c1ccccc1
|
C=CCc1ccccc1OC[C@@H](O)CNC(C)C
| 1
|
PAZJSJFMUHDSTF-AWEZNQCLSA-N
|
c1ccccc1
|
CCOC(=O)c1ccc(N)cc1
| 1
|
BLFLLBZGZJTVJG-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)(C)NC[C@H](O)COc1ccccc1C#N
| 1
|
VCVQSRCYSKKPBA-LBPRGKRZSA-N
|
c1ccccc1
|
CCCCOC(=O)c1ccc(N)cc1
| 1
|
IUWVALYLNVXWKX-UHFFFAOYSA-N
|
c1ccccc1
|
C[C@H](N)Cc1ccccc1
| 1
|
KWTSXDURSIMDCE-QMMMGPOBSA-N
|
c1ccccc1
|
CCOc1ccccc1C(N)=O
| 1
|
SBNKFTQSBPKMBZ-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(O)c1cc(O)ccc1O
| 1
|
WXTMDXOMEHJXQO-UHFFFAOYSA-N
|
c1ccccc1
|
CCN(CC)CCOC(=O)c1ccc(N)cc1
| 1
|
MFDFERRIHVXMIY-UHFFFAOYSA-N
|
c1ccccc1
|
N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
| 1
|
WTDRDQBEARUVNC-LURJTMIESA-N
|
c1ccccc1
|
CCCOC(=O)c1ccc(N)cc1
| 1
|
NBFQYHKHPBMJJV-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1ccc(C)c(C)c1
| 1
|
GWHJZXXIDMPWGX-UHFFFAOYSA-N
|
c1ccccc1
|
FC(F)(F)c1ccc(Cl)cc1
| 1
|
QULYNCCPRWKEMF-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1cccc(OC[C@@H](O)CNC(C)C)c1
| 1
|
NXQMNKUGGYNLBY-LBPRGKRZSA-N
|
c1ccccc1
|
CCC(O)(CC(N)=O)c1ccccc1
| 1
|
MOHYRCCDARWQRM-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1cc(Br)cc(C(N)=O)c1O
| 1
|
KEYYFWXKFRRLOZ-UHFFFAOYSA-N
|
c1ccccc1
|
C[C@H](N)C(=O)c1ccccc1
| 1
|
PUAQLLVFLMYYJJ-ZETCQYMHSA-N
|
c1ccccc1
|
CS(=O)(=O)c1ccc([C@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
| 1
|
AYIRNRDRBQJXIF-ZJUUUORDSA-N
|
c1ccccc1
|
CCOC(=O)N(CCN(C)C)c1cccc(C(F)(F)F)c1
| 1
|
NBODAQXRWMHEBP-UHFFFAOYSA-N
|
c1ccccc1
|
COCCCC/C(=N/OCCN)c1ccc(C(F)(F)F)cc1
| 1
|
CJOFXWAVKWHTFT-ZHZULCJRSA-N
|
c1ccccc1
|
CN(C)CCC(=O)COc1ccc(Cl)cc1
| 1
|
OMIRPIDZTUKFCT-UHFFFAOYSA-N
|
c1ccccc1
|
CCN(CC)CCNC(=O)COc1ccc(OC)cc1
| 1
|
HUNIPYLVUPMFCZ-UHFFFAOYSA-N
|
c1ccccc1
|
CCOc1ccc(NC(C)=O)cc1
| 1
|
CPJSUEIXXCENMM-UHFFFAOYSA-N
|
c1ccccc1
|
CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1
| 1
|
KEJXLQUPYHWCNM-UHFFFAOYSA-N
|
c1ccccc1
|
CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1
| 1
|
XSVMFMHYUFZWBK-NSHDSACASA-N
|
c1ccccc1
|
C#CCN(C)[C@@H](C)Cc1ccccc1
| 1
|
MEZLKOACVSPNER-LBPRGKRZSA-N
|
c1ccccc1
|
CSCC[C@H](NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1
| 1
|
GDRGOYFISYGSHQ-AWEZNQCLSA-N
|
c1ccccc1
|
CS(=O)(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1
| 1
|
OTVAEFIXJLOWRX-UWVGGRQHSA-N
|
c1ccccc1
|
Cc1ccccc1OC[C@@H](CO[C@H](O)C(Cl)(Cl)Cl)O[C@H](O)C(Cl)(Cl)Cl
| 1
|
IPVVZYZTTKHXKK-DLOVCJGASA-N
|
c1ccccc1
|
CCCC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)c(C(C)=O)c1
| 0
|
GOEMGAFJFRBGGG-HNNXBMFYSA-N
|
c1ccccc1
|
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O
| 0
|
TZFNLOMSOLWIDK-UHFFFAOYSA-N
|
c1ccccc1
|
CCN(CC)C(=O)Nc1ccc(OC[C@@H](O)CNC(C)(C)C)c(C(C)=O)c1
| 0
|
JOATXPAWOHTVSZ-INIZCTEOSA-N
|
c1ccccc1
|
Cc1cc(N(C)C)ccc1C[C@H](C)N
| 1
|
HFQMYSHATTXRTC-JTQLQIEISA-N
|
c1ccccc1
|
CN(C)C(C)(CO)Cc1ccc(Cl)c(Cl)c1
| 1
|
FWYRGHMKHZXXQX-UHFFFAOYSA-N
|
c1ccccc1
|
CCNC(=O)/C=C\c1cccc(Br)c1
| 1
|
LDCXGZCEMNMWIL-SREVYHEPSA-N
|
c1ccccc1
|
COCCCC/C(=N/OCCN)c1ccc(Cl)cc1
| 1
|
XXPVSQRPGBUFKM-VKAVYKQESA-N
|
c1ccccc1
|
CC(=O)Nc1ccc(O)cc1
| 1
|
RZVAJINKPMORJF-UHFFFAOYSA-N
|
c1ccccc1
|
C[C@H](N)Cc1ccc(O)cc1
| 0
|
GIKNHHRFLCDOEU-ZETCQYMHSA-N
|
c1ccccc1
|
CCN(CC)CC(=O)Nc1c(C)cccc1C
| 0
|
NNJVILVZKWQKPM-UHFFFAOYSA-N
|
c1ccccc1
|
COc1ccc(C=CC(=O)O)cc1O
| 0
|
QURCVMIEKCOAJU-UHFFFAOYSA-N
|
c1ccccc1
|
O=Cc1ccc(O)c(O)c1
| 0
|
IBGBGRVKPALMCQ-UHFFFAOYSA-N
|
c1ccccc1
|
CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC
| 1
|
GOJCZVPJCKEBQV-UHFFFAOYSA-N
|
c1ccccc1
|
NNCCc1ccccc1.O=S(=O)(O)O
| 1
|
RXBKMJIPNDOHFR-UHFFFAOYSA-N
|
c1ccccc1
|
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1.O=C(O)/C=C\C(=O)O
| 1
|
LFMYNZPAVPMEGP-PIDGMYBPSA-N
|
c1ccccc1
|
Cc1cc(N(C)C)ccc1C[C@H](C)N.O=C(O)[C@H](O)[C@@H](O)C(=O)O
| 1
|
UMJOICUHUUJVPC-LDGFUSNJSA-N
|
c1ccccc1
|
NNCCc1ccccc1.[Cl]
| 1
|
YQFKFDRGDBAUQH-UHFFFAOYSA-N
|
c1ccccc1
|
COc1cc(C)c(S(C)=O)cc1OC
| 1
|
OZNTVIXYGTUPJY-UHFFFAOYSA-N
|
c1ccccc1
|
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
| 1
|
VRYMTAVOXVTQEF-UHFFFAOYSA-N
|
c1ccccc1
|
NC(N)=NC(=O)Cc1c(Cl)cccc1Cl
| 1
|
INJOMKTZOLKMBF-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
| 1
|
WIIZWVCIJKGZOK-RKDXNWHRSA-N
|
c1ccccc1
|
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)[O-])c1I.[Na+]
| 0
|
ZEYOIOAKZLALAP-UHFFFAOYSA-M
|
c1ccccc1
|
CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1
| 0
|
ALWKGYPQUAPLQC-UHFFFAOYSA-N
|
c1ccccc1
|
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1
| 0
|
GOEMGAFJFRBGGG-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)Cc1ccc(C(C)C(=O)O)cc1
| 0
|
HEFNNWSXXWATRW-UHFFFAOYSA-N
|
c1ccccc1
|
COCCc1ccc(OCC(O)CNC(C)C)cc1
| 1
|
IUBSYMUCCVWXPE-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1cccc(OCC(O)CNC(C)C)c1
| 1
|
NXQMNKUGGYNLBY-UHFFFAOYSA-N
|
c1ccccc1
|
CCNC(=O)C(C(N)=O)c1ccccc1
| 0
|
KKQYKAJVNLLLGM-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(O)CNC(=O)c1ccccc1O
| 0
|
ONJSZLXSECQROL-UHFFFAOYSA-N
|
c1ccccc1
|
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
| 0
|
SGDBTWWWUNNDEQ-UHFFFAOYSA-N
|
c1ccccc1
|
C=CCc1ccccc1OCC(O)CNC(C)C
| 0
|
PAZJSJFMUHDSTF-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1
| 0
|
ZBMZVLHSJCTVON-UHFFFAOYSA-N
|
c1ccccc1
|
CC(=O)Oc1ccccc1C(=O)O
| 0
|
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
| 0
|
METKIMKYRPQLGS-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)CC(=O)c1ccc(OCCCCO)cc1O
| 0
|
SWPPRGFQGVZSIN-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1
| 0
|
NDAUXUAQIAJITI-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(O)c1ccccc1O
| 0
|
YGSDEFSMJLZEOE-UHFFFAOYSA-N
|
c1ccccc1
|
CCN(CC)CCCC(=O)c1cc(Cl)c(N)cc1OC
| 0
|
KLSANISKQWAWQF-UHFFFAOYSA-N
|
c1ccccc1
|
CCN(CC)CCNC(=O)c1ccc(N)c(Cl)c1
| 1
|
YEYAKZXEBSVURO-UHFFFAOYSA-N
|
c1ccccc1
|
C#CCN(C)[C@H](C)Cc1ccccc1
| 1
|
MEZLKOACVSPNER-GFCCVEGCSA-N
|
c1ccccc1
|
CNC(C)Cc1ccccc1
| 1
|
MYWUZJCMWCOHBA-UHFFFAOYSA-N
|
c1ccccc1
|
CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1
| 1
|
FZSPJBYOKQPKCD-UHFFFAOYSA-N
|
c1ccccc1
|
CC(N)Cc1ccccc1
| 1
|
KWTSXDURSIMDCE-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(CCCl)NCc1ccccc1
| 1
|
JPYQFYIEOUVJDU-UHFFFAOYSA-N
|
c1ccccc1
|
OCc1ccccc1
| 1
|
WVDDGKGOMKODPV-UHFFFAOYSA-N
|
c1ccccc1
|
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 1
|
SNPPWIUOZRMYNY-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(NCc1ccccc1)OCCO
| 1
|
YFLRYAVDPKONNX-UHFFFAOYSA-N
|
c1ccccc1
|
CCCCCC(=NOCCN)c1ccc(C)c(N)c1
| 1
|
ZIWQJHATUBOOFD-UHFFFAOYSA-N
|
c1ccccc1
|
C#CC(OC(N)=O)c1ccccc1
| 1
|
MTTYXGPMZKRTCI-UHFFFAOYSA-N
|
c1ccccc1
|
CC(N)C(=O)c1ccccc1
| 1
|
PUAQLLVFLMYYJJ-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
| 1
|
WIIZWVCIJKGZOK-UHFFFAOYSA-N
|
c1ccccc1
|
CCCCCCCCCCOc1c(OC)cc(C(N)=O)cc1OC
| 1
|
REYUZOLYIOQRIG-UHFFFAOYSA-N
|
c1ccccc1
|
CC(Cc1ccccc1)N(C)C
| 1
|
OBDSVYOSYSKVMX-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)(C)NCC(O)c1ccccc1F
| 1
|
XTJMTDZHCLBKFU-UHFFFAOYSA-N
|
c1ccccc1
|
CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1
| 1
|
AYIRNRDRBQJXIF-UHFFFAOYSA-N
|
c1ccccc1
|
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1
| 1
|
CJOFXWAVKWHTFT-UHFFFAOYSA-N
|
c1ccccc1
|
CC(NN)c1ccccc1
| 1
|
HHRZAEJMHSGZNP-UHFFFAOYSA-N
|
c1ccccc1
|
CCC(C(=O)NC(N)=O)c1ccccc1
| 1
|
AJOQSQHYDOFIOX-UHFFFAOYSA-N
|
c1ccccc1
|
CNNCc1ccc(C(=O)NC(C)C)cc1
| 1
|
CPTBDICYNRMXFX-UHFFFAOYSA-N
|
c1ccccc1
|
CCN(C)C(=O)Oc1cccc(C(C)N(C)C)c1
| 1
|
XSVMFMHYUFZWBK-UHFFFAOYSA-N
|
c1ccccc1
|
NC(=O)c1ccccc1O
| 1
|
SKZKKFZAGNVIMN-UHFFFAOYSA-N
|
c1ccccc1
|
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