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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