SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
CCNC[C@H](O)c1cccc(O)c1 | 0 | SQVIAVUSQAWMKL-JTQLQIEISA-N | c1ccccc1 |
CN[C@H](C)C(=O)c1ccc(OC)cc1 | 0 | MQUIHBQDYYAEMH-MRVPVSSYSA-N | c1ccccc1 |
CC(C)(C)NCC(O)COc1ccccc1C#N | 1 | VCVQSRCYSKKPBA-UHFFFAOYSA-N | c1ccccc1 |
NC(Cc1ccc(O)c(O)c1)C(=O)O | 1 | WTDRDQBEARUVNC-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(C)[N+]([O-])=Cc1ccccc1 | 1 | IYSYLWYGCWTJSG-UHFFFAOYSA-N | c1ccccc1 |
CCCC(=O)Nc1ccc(OC[CH]CNC(C)C)c(C(C)=O)c1 | 1 | YRIPXROALXOMJG-UHFFFAOYSA-N | c1ccccc1 |
C[C@H](N)[C@H](O)c1cccc(O)c1 | 0 | WXFIGDLSSYIKKV-RCOVLWMOSA-N | c1ccccc1 |
COc1ccccc1OCC(O)COC(N)=O | 1 | GNXFOGHNGIVQEH-UHFFFAOYSA-N | c1ccccc1 |
CC(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1 | 1 | PKUBDVAOXLEWBF-GHMZBOCLSA-N | c1ccccc1 |
[N-]=[N+]=NCC(=O)NC(CO)C(O)c1ccc([N+](=O)[O-])cc1 | 1 | SGRUZFCHLOFYHZ-UHFFFAOYSA-N | c1ccccc1 |
CCCCCCCN(CC)CCCC(O)c1ccc(NS(C)(=O)=O)cc1 | 0 | ALOBUEHUHMBRLE-UHFFFAOYSA-N | c1ccccc1 |
Nc1ccc(S(N)(=O)=O)cc1 | 0 | FDDDEECHVMSUSB-UHFFFAOYSA-N | c1ccccc1 |
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | 0 | GJQPMPFPNINLKP-UHFFFAOYSA-N | c1ccccc1 |
C/C(=C(\CCOC(=O)C(N)Cc1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1)SSC(C)C)N(C)C=O | 1 | HOKYGESGEWCYRV-CLCOLTQESA-N | c1ccccc1 |
CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C/c1c(C)cc(OC)c(C)c1C | 0 | HQMNCQVAMBCHCO-DJRRULDNSA-N | c1ccccc1 |
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C | 0 | IHUNBGSDBOWDMA-AQFIFDHZSA-N | c1ccccc1 |
COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C | 0 | IHUNBGSDBOWDMA-UHFFFAOYSA-N | c1ccccc1 |
CC(=O)Nc1cc(C(=O)O)c(I)c(NC(C)=O)c1I | 0 | IUTSOSUQGPWYBZ-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(C)/[N+]([O-])=C/c1ccccc1 | 1 | IYSYLWYGCWTJSG-XFXZXTDPSA-N | c1ccccc1 |
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 | 1 | JRURYQJSLYLRLN-BJMVGYQFSA-N | c1ccccc1 |
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1 | 0 | KEECCEWTUVWFCV-UHFFFAOYSA-N | c1ccccc1 |
CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 | 0 | KHYPYQZQJSBPIX-UHFFFAOYSA-N | c1ccccc1 |
CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1 | 0 | METKIMKYRPQLGS-GFCCVEGCSA-N | c1ccccc1 |
C#C[C@@H](OC(N)=O)c1ccccc1 | 1 | MTTYXGPMZKRTCI-SECBINFHSA-N | c1ccccc1 |
NCC(O)c1cccc(O)c1 | 0 | LRCXRAABFLIVAI-UHFFFAOYSA-N | c1ccccc1 |
CC(=O)Nc1ccc(C=NNC(N)=S)cc1 | 0 | SRVJKTDHMYAMHA-UHFFFAOYSA-N | c1ccccc1 |
NCc1ccc(S(N)(=O)=O)cc1 | 0 | TYMRLRRVMHJFTF-UHFFFAOYSA-N | c1ccccc1 |
COCCCOc1cc(CC(CC(N)C(O)CC(C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC | 0 | UXOWGYHJODZGMF-UHFFFAOYSA-N | c1ccccc1 |
NC/C(=C\F)CCc1ccc(F)cc1 | 1 | VXLBSYHAEKDUSU-YFHOEESVSA-N | c1ccccc1 |
CC[C@](O)(COC(N)=O)c1ccccc1 | 1 | WAFIYOULDIWAKR-NSHDSACASA-N | c1ccccc1 |
CCCCC/C(=N\OCCN)c1ccc(C)c(N)c1 | 1 | ZIWQJHATUBOOFD-OBGWFSINSA-N | c1ccccc1 |
CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC | 0 | ZLVMAMIPILWYHQ-UHFFFAOYSA-N | c1ccccc1 |
CCC(C)Nc1ccc(I)c(NC(C)CC)c1 | 1 | HFCGPUOPDRSSQT-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(C)/[N+]([O-])=C\c1ccccc1 | 1 | IYSYLWYGCWTJSG-FMIVXFBMSA-N | c1ccccc1 |
COc1cccc(CN)c1O | 1 | CLJHZQFAKIIMBA-UHFFFAOYSA-N | c1ccccc1 |
Nc1ccc(C(=O)O)cc1 | 0 | ALYNCZNDIQEVRV-UHFFFAOYSA-N | c1ccccc1 |
O=C(CF)NCCCCCC(=O)Nc1ccccc1 | 1 | CTIPNMFQHMZNGL-UHFFFAOYSA-N | c1ccccc1 |
COC(=O)C([NH3+])Cc1ccc(Cl)cc1.[Cl-] | 1 | GCBCWTWQAFLKJG-UHFFFAOYSA-N | c1ccccc1 |
O=C(CCCCCCC(=O)Nc1ccccc1)NO | 1 | WAEXFXRVDQXREF-UHFFFAOYSA-N | c1ccccc1 |
CC[NH+](CCCl)Cc1ccccc1Br.[Cl-] | 1 | NDDRNRRNYOULND-UHFFFAOYSA-N | c1ccccc1 |
CCN(C)C(=O)Oc1cccc([C@H](C)N(C)C)c1.O=C(O)[C@@H](O)[C@H](O)C(=O)O | 1 | GWHQHAUAXRMMOT-RWALOXMOSA-N | c1ccccc1 |
CCCCCCCCc1ccc(CCC(N)(CO)CO)cc1 | 1 | KKGQTZUTZRNORY-UHFFFAOYSA-N | c1ccccc1 |
NCC(CC(=O)O)c1ccc(Cl)cc1 | 0 | KPYSYYIEGFHWSV-UHFFFAOYSA-N | c1ccccc1 |
CC(C)NC(O)COc1ccc(CC(N)=O)cc1 | 0 | ASKBPIDMAJTIHH-UHFFFAOYSA-N | c1ccccc1 |
Nc1cc(N)c(N)cc1N | 1 | ANUAIBBBDSEVKN-UHFFFAOYSA-N | c1ccccc1 |
CC(=O)Nc1ccc(OC[C@@H](O)CNC(C)C)cc1 | 1 | DURULFYMVIFBIR-ZDUSSCGKSA-N | c1ccccc1 |
NC(=O)c1ccccc1 | 1 | KXDAEFPNCMNJSK-UHFFFAOYSA-N | c1ccccc1 |
CC(C)Cc1ccc([C@@H](C)C(=O)O)cc1 | 1 | HEFNNWSXXWATRW-SNVBAGLBSA-N | c1ccccc1 |
C=CCOc1ccccc1OCC(O)CNC(C)C | 1 | CEMAWMOMDPGJMB-UHFFFAOYSA-N | c1ccccc1 |
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O | 1 | NFIVJOSXJDORSP-QMMMGPOBSA-N | c1ccccc1 |
CCN(CCC#N)c1ccccc1 | 1 | WYRNRZQRKCXPLA-UHFFFAOYSA-N | c1ccccc1 |
N#CCCNCCc1ccccc1 | 1 | LVHAIJJWSYXSLW-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(C)c1ccccc1 | 1 | YTZKOQUCBOVLHL-UHFFFAOYSA-N | c1ccccc1 |
C=Cc1ccccc1 | 1 | PPBRXRYQALVLMV-UHFFFAOYSA-N | c1ccccc1 |
CC(C)NCC(O)c1ccc(O)c(O)c1 | 0 | JWZZKOKVBUJMES-UHFFFAOYSA-N | c1ccccc1 |
CC(Cc1ccccc1)NO | 0 | LPZRPPBVFGJUOJ-UHFFFAOYSA-N | c1ccccc1 |
CN[C@@H](C)[C@H](O)c1ccccc1 | 0 | KWGRBVOPPLSCSI-WPRPVWTQSA-N | c1ccccc1 |
COC(=O)c1ccc(C(=O)OC)cc1 | 1 | WOZVHXUHUFLZGK-UHFFFAOYSA-N | c1ccccc1 |
C=CCOc1ccc(CC(=O)O)cc1Cl | 0 | ARHWPKZXBHOEEE-UHFFFAOYSA-N | c1ccccc1 |
CCCCOCCOC(=O)COc1ccc(Cl)cc1C | 1 | WKGKFWXGAHXMCE-UHFFFAOYSA-N | c1ccccc1 |
Cc1cc(Cl)ccc1OC(C)C(=O)O | 1 | WNTGYJSOUMFZEP-UHFFFAOYSA-N | c1ccccc1 |
NCC(CP(=O)(O)O)c1ccc(Cl)cc1 | 1 | VSGNGLJPOGUDON-UHFFFAOYSA-N | c1ccccc1 |
NCC(CS(=O)(=O)O)c1ccc(Cl)cc1 | 1 | JYLNVJYYQQXNEK-UHFFFAOYSA-N | c1ccccc1 |
CC(C)NC[C@@H](O)c1ccc(O)c(O)c1 | 0 | JWZZKOKVBUJMES-LLVKDONJSA-N | c1ccccc1 |
CC(N)(Cc1ccc(O)c(O)c1)C(=O)O | 0 | CJCSPKMFHVPWAR-UHFFFAOYSA-N | c1ccccc1 |
C[C@@H](C(=O)c1ccccc1)N(C)C | 1 | KBHMHROOFHVLBA-VIFPVBQESA-N | c1ccccc1 |
C[C@@H](Cc1ccccc1)NO | 0 | LPZRPPBVFGJUOJ-QMMMGPOBSA-N | c1ccccc1 |
N[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O | 0 | SGDBTWWWUNNDEQ-LBPRGKRZSA-N | c1ccccc1 |
CCCO[C@H](C)c1ccc(C)c(N)c1 | 0 | LTCRGYBQPKPGJH-SNVBAGLBSA-N | c1ccccc1 |
C#CCN(C)C(C)Cc1ccccc1 | 1 | MEZLKOACVSPNER-UHFFFAOYSA-N | c1ccccc1 |
CCCc1ccc(Cl)cc1 | 0 | QXQAPNSHUJORMC-UHFFFAOYSA-N | c1ccccc1 |
CCOc1cccc(F)c1B(O)O | 1 | HJRTVQOQSGKXOM-UHFFFAOYSA-N | c1ccccc1 |
C[C@@H](N)Cc1ccccc1 | 1 | KWTSXDURSIMDCE-MRVPVSSYSA-N | c1ccccc1 |
COCCc1ccc(OC[C@H](O)CNC(C)C)cc1 | 1 | IUBSYMUCCVWXPE-CQSZACIVSA-N | c1ccccc1 |
CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I | 0 | GSVQIUGOUKJHRC-UHFFFAOYSA-N | c1ccccc1 |
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I | 0 | NTHXOOBQLCIOLC-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1 | 0 | STJMRWALKKWQGH-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(N)Cc1ccccc1 | 1 | DHHVAGZRUROJKS-UHFFFAOYSA-N | c1ccccc1 |
CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1 | 0 | KVHHQGIIZCJATJ-UHFFFAOYSA-N | c1ccccc1 |
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O | 0 | OIRFJRBSRORBCM-UHFFFAOYSA-N | c1ccccc1 |
CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I | 0 | YMOXVLQZFAUUKI-UHFFFAOYSA-N | c1ccccc1 |
CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1 | 0 | PXKHGMGELZGJQE-UHFFFAOYSA-N | c1ccccc1 |
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1 | 0 | MAFMQEKGGFWBAB-UHFFFAOYSA-N | c1ccccc1 |
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1 | 0 | DGMKFQYCZXERLX-UHFFFAOYSA-N | c1ccccc1 |
CCN(CC)CCNC(=O)c1ccc(N)cc1 | 0 | REQCZEXYDRLIBE-UHFFFAOYSA-N | c1ccccc1 |
CCNC(C)Cc1cccc(C(F)(F)F)c1 | 1 | DBGIVFWFUFKIQN-UHFFFAOYSA-N | c1ccccc1 |
CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C | 0 | HQMNCQVAMBCHCO-UHFFFAOYSA-N | c1ccccc1 |
CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I | 0 | YQNFBOJPTAXAKV-UHFFFAOYSA-N | c1ccccc1 |
CN=C(NC)NCc1ccccc1 | 0 | NIVZHWNOUVJHKV-UHFFFAOYSA-N | c1ccccc1 |
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O | 0 | IAOZJIPTCAWIRG-UHFFFAOYSA-N | c1ccccc1 |
COc1ccc(OC)c(C(O)CNC(=O)CN)c1 | 0 | PTKSEFOSCHHMPD-UHFFFAOYSA-N | c1ccccc1 |
NC(C(=O)O)C(O)c1ccc(O)c(O)c1 | 1 | QXWYKJLNLSIPIN-UHFFFAOYSA-N | c1ccccc1 |
O=C(O)CCCc1ccccc1 | 0 | OBKXEAXTFZPCHS-UHFFFAOYSA-N | c1ccccc1 |
O=P(O)(O)C(Sc1ccc(Cl)cc1)P(=O)(O)O | 0 | DKJJVAGXPKPDRL-UHFFFAOYSA-N | c1ccccc1 |
OCC(O)COc1ccc(Cl)cc1 | 1 | MXOAEAUPQDYUQM-UHFFFAOYSA-N | c1ccccc1 |
CC(=O)NS(=O)(=O)c1ccc(N)cc1 | 0 | SKIVFJLNDNKQPD-UHFFFAOYSA-N | c1ccccc1 |
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1 | 0 | HUYWAWARQUIQLE-UHFFFAOYSA-N | c1ccccc1 |
CNC[C@H](O)c1cccc(O)c1 | 1 | SONNWYBIRXJNDC-VIFPVBQESA-N | c1ccccc1 |
COc1cc(CNC(=O)CCCC/C=C/C(C)C)ccc1O | 0 | YKPUWZUDDOIDPM-SOFGYWHQSA-N | c1ccccc1 |
C[C@](N)(Cc1ccc(O)cc1)C(=O)O | 0 | NHTGHBARYWONDQ-JTQLQIEISA-N | c1ccccc1 |
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