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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