SMILES
string | label
int64 | InChI_Key
string | scaffold
string |
|---|---|---|---|
CSCCC(NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1
| 1
|
GDRGOYFISYGSHQ-UHFFFAOYSA-N
|
c1ccccc1
|
CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
| 1
|
OTVAEFIXJLOWRX-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1ccccc1OCC(COC(O)C(Cl)(Cl)Cl)OC(O)C(Cl)(Cl)Cl
| 1
|
IPVVZYZTTKHXKK-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)C(CCCCCC(=O)O)NCc1ccc(F)cc1
| 1
|
YZYKBQUWMPUVEN-UHFFFAOYSA-N
|
c1ccccc1
|
CNCC(O)c1ccc(O)c(O)c1
| 0
|
UCTWMZQNUQWSLP-UHFFFAOYSA-N
|
c1ccccc1
|
NC(CO)C(=O)NNCc1ccc(O)c(O)c1O
| 0
|
BNQDCRGUHNALGH-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)(C)NCC(O)c1ccc(O)c(NC(N)=O)c1
| 0
|
KEMXXQOFIRIICG-UHFFFAOYSA-N
|
c1ccccc1
|
NCCc1ccc(O)c(O)c1
| 0
|
VYFYYTLLBUKUHU-UHFFFAOYSA-N
|
c1ccccc1
|
CNC(C)C(O)c1ccc(O)cc1
| 0
|
OXFGTKPPFSCSMA-UHFFFAOYSA-N
|
c1ccccc1
|
CNCC(O)c1cccc(OC(=O)C(C)(C)C)c1
| 0
|
DQCAWJLMFJKICG-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1cc(N(C)C)ccc1CC(C)N
| 1
|
HFQMYSHATTXRTC-UHFFFAOYSA-N
|
c1ccccc1
|
CCOC(=O)NNC(C)c1ccccc1
| 1
|
MSIUIUDKTKNUET-UHFFFAOYSA-N
|
c1ccccc1
|
NC(=O)OCC(O)COc1ccc(Cl)cc1
| 1
|
SKPLBLUECSEIFO-UHFFFAOYSA-N
|
c1ccccc1
|
CCNC(=O)C=Cc1cccc(Br)c1
| 1
|
LDCXGZCEMNMWIL-UHFFFAOYSA-N
|
c1ccccc1
|
COc1cc(C=CC(N)=O)cc(OC)c1OC
| 1
|
LRLKZVMLJBNNPE-UHFFFAOYSA-N
|
c1ccccc1
|
COCCCCC(=NOCCN)c1ccc(Cl)cc1
| 1
|
XXPVSQRPGBUFKM-UHFFFAOYSA-N
|
c1ccccc1
|
O=C(CCCl)NCCc1ccccc1
| 1
|
BITWVVLBVUMFHU-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C(=O)c1ccccc1)N(C)C
| 1
|
KBHMHROOFHVLBA-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1cccc(C)c1OCC(C)N
| 1
|
VLPIATFUUWWMKC-UHFFFAOYSA-N
|
c1ccccc1
|
NCC(=CF)CCc1ccc(F)cc1
| 1
|
VXLBSYHAEKDUSU-UHFFFAOYSA-N
|
c1ccccc1
|
NNCCc1ccccc1
| 1
|
RMUCZJUITONUFY-UHFFFAOYSA-N
|
c1ccccc1
|
CC(Cc1ccccc1)NN
| 1
|
VXTWEDPZMSVFEF-UHFFFAOYSA-N
|
c1ccccc1
|
NC(=O)OCCCc1ccccc1
| 1
|
CAMYKONBWHRPDD-UHFFFAOYSA-N
|
c1ccccc1
|
CCNCC(O)c1cccc(O)c1
| 0
|
SQVIAVUSQAWMKL-UHFFFAOYSA-N
|
c1ccccc1
|
CC(N)Cc1ccc(O)cc1
| 0
|
GIKNHHRFLCDOEU-UHFFFAOYSA-N
|
c1ccccc1
|
CNC(C)C(=O)c1ccc(OC)cc1
| 0
|
MQUIHBQDYYAEMH-UHFFFAOYSA-N
|
c1ccccc1
|
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
| 1
|
OTVAEFIXJLOWRX-NXEZZACHSA-N
|
c1ccccc1
|
CCc1ccccc1
| 1
|
YNQLUTRBYVCPMQ-UHFFFAOYSA-N
|
c1ccccc1
|
C[C@@](Cc1ccc(O)c(O)c1)(NN)C(=O)O
| 0
|
TZFNLOMSOLWIDK-JTQLQIEISA-N
|
c1ccccc1
|
C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
| 0
|
CJCSPKMFHVPWAR-JTQLQIEISA-N
|
c1ccccc1
|
CC(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1
| 1
|
PKUBDVAOXLEWBF-UHFFFAOYSA-N
|
c1ccccc1
|
CS(=O)(=O)c1ccc([C@@H](O)[C@@H](CF)NC(=O)C(Cl)Cl)cc1
| 1
|
AYIRNRDRBQJXIF-NXEZZACHSA-N
|
c1ccccc1
|
CC(COc1ccccc1)NN
| 1
|
QNEXFJFTGQBXBJ-UHFFFAOYSA-N
|
c1ccccc1
|
C=CCC(N)Cc1ccccc1
| 1
|
WQKXQJYCZMWOSD-UHFFFAOYSA-N
|
c1ccccc1
|
[N-]=[N+]=NCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
| 1
|
SGRUZFCHLOFYHZ-MWLCHTKSSA-N
|
c1ccccc1
|
CC(N)C(O)c1cccc(O)c1
| 0
|
WXFIGDLSSYIKKV-UHFFFAOYSA-N
|
c1ccccc1
|
NCC(O)c1ccc(O)c(O)c1
| 0
|
SFLSHLFXELFNJZ-UHFFFAOYSA-N
|
c1ccccc1
|
c1ccccc1
| 1
|
UHOVQNZJYSORNB-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1ccccc1C
| 1
|
CTQNGGLPUBDAKN-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1ccccc1
| 1
|
YXFVVABEGXRONW-UHFFFAOYSA-N
|
c1ccccc1
|
CC(=O)Nc1ccccc1
| 1
|
FZERHIULMFGESH-UHFFFAOYSA-N
|
c1ccccc1
|
OC[C@H](O)COc1ccc(Cl)cc1
| 1
|
MXOAEAUPQDYUQM-QMMMGPOBSA-N
|
c1ccccc1
|
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
| 1
|
HEMJJKBWTPKOJG-UHFFFAOYSA-N
|
c1ccccc1
|
Cc1cccc(C)c1NC(=O)[C@@H](C)N
| 1
|
BUJAGSGYPOAWEI-SECBINFHSA-N
|
c1ccccc1
|
CCN(C)C(=O)Oc1cccc([C@@H](C)N(C)C)c1
| 1
|
XSVMFMHYUFZWBK-LLVKDONJSA-N
|
c1ccccc1
|
N[C@H](CCC(=O)O)c1ccc(Cl)cc1
| 1
|
FQPZWNGVHQVZLN-SECBINFHSA-N
|
c1ccccc1
|
CCN(CC)[C@H](C)C(=O)c1ccccc1
| 1
|
XXEPPPIWZFICOJ-LLVKDONJSA-N
|
c1ccccc1
|
C[C@H](N)[C@@H](O)c1ccccc1
| 1
|
DLNKOYKMWOXYQA-IONNQARKSA-N
|
c1ccccc1
|
CC(=O)Nc1ccc([C@H](O)CNC(C)C)cc1
| 1
|
SZBKGDCCMAQYCS-CYBMUJFWSA-N
|
c1ccccc1
|
CC(C)NC[C@H](O)COc1cccc(NS(C)(=O)=O)c1
| 1
|
JSBASHYQLCRAPN-LBPRGKRZSA-N
|
c1ccccc1
|
CC(C)NC[C@H](O)COc1ccc(COCCOC(C)C)cc1
| 1
|
VHYCDWMUTMEGQY-KRWDZBQOSA-N
|
c1ccccc1
|
CN(C(=O)C(Cl)Cl)c1ccc(O)cc1
| 1
|
GZZZSOOGQLOEOB-UHFFFAOYSA-N
|
c1ccccc1
|
CCC(=O)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
| 1
|
JNCIWILRYSAQSN-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1
| 1
|
MKXKFYHWDHIYRV-UHFFFAOYSA-N
|
c1ccccc1
|
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
| 1
|
TTWJBBZEZQICBI-UHFFFAOYSA-N
|
c1ccccc1
|
C[C@@H](NC(C)(C)C)C(=O)c1ccc(Cl)cc1
| 1
|
IELBAACIVCODPI-SECBINFHSA-N
|
c1ccccc1
|
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
| 1
|
SSOLNOMRVKKSON-UHFFFAOYSA-N
|
c1ccccc1
|
CC(C)N[C@@H](O)c1ccc(O)c(O)c1
| 1
|
JLTCHVMMHAHMPI-JTQLQIEISA-N
|
c1ccccc1
|
CC(C)(C)NC[C@@H](O)c1ccc(O)c(C(=O)O)c1
| 1
|
KHMZXXLVFHYJFH-LLVKDONJSA-N
|
c1ccccc1
|
CCCCCCCN(CC)CCC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1
| 1
|
ALOBUEHUHMBRLE-HXUWFJFHSA-N
|
c1ccccc1
|
COP(=O)(C[C@H](c1ccc(Cl)cc1)P(=O)(OC)OC)OC
| 1
|
FBMIFGQNQLMHKP-GFCCVEGCSA-N
|
c1ccccc1
|
Nc1ccc(O)c(C(=O)O)c1
| 1
|
KBOPZPXVLCULAV-UHFFFAOYSA-N
|
c1ccccc1
|
COc1cccc(C[C@H](C)N)c1
| 1
|
VEJWNIYARKAHFI-QMMMGPOBSA-N
|
c1ccccc1
|
Cc1cccc(C)c1NC(=O)NCCCNC(C)C
| 1
|
WHJSFPCTWYLZRC-UHFFFAOYSA-N
|
c1ccccc1
|
N[C@H](CO)C(=O)NNCc1ccc(O)c(O)c1O
| 1
|
BNQDCRGUHNALGH-ZCFIWIBFSA-N
|
c1ccccc1
|
CC(C)(C)NC[C@@H](O)c1cc(O)cc(O)c1
| 1
|
XWTYSIMOBUGWOL-LLVKDONJSA-N
|
c1ccccc1
|
CC(C)NC[C@@H](O)c1cc(O)cc(O)c1
| 1
|
LMOINURANNBYCM-LLVKDONJSA-N
|
c1ccccc1
|
CC(=O)N(C[C@H](O)CO)c1c(I)c(C(=O)NC[C@H](O)CO)c(I)c(C(=O)NC[C@H](O)CO)c1I
| 0
|
NTHXOOBQLCIOLC-DCAQKATOSA-N
|
c1ccccc1
|
CC[N+](C)(C)c1cccc(O)c1
| 0
|
VWLHWLSRQJQWRG-UHFFFAOYSA-O
|
c1ccccc1
|
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
| 0
|
OZLPUNFFCJDMJD-UHFFFAOYSA-N
|
c1ccccc1
|
COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=CC(=O)O)c(C)c1C
| 1
|
IHUNBGSDBOWDMA-JJXHGXANSA-N
|
c1ccccc1
|
CCNC[C@H](C)c1cccc(C(F)(F)F)c1
| 1
|
MQEHQCXEVYQAPJ-VIFPVBQESA-N
|
c1ccccc1
|
C=CCOc1ccccc1OC[C@@H](O)CNC(C)C
| 1
|
CEMAWMOMDPGJMB-ZDUSSCGKSA-N
|
c1ccccc1
|
O=C(N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl
| 1
|
WIIZWVCIJKGZOK-BDAKNGLRSA-N
|
c1ccccc1
|
O=P(O)(O)C(Cc1ccc(Cl)cc1)P(=O)(O)O
| 0
|
LZRNAXOJYXLAJN-UHFFFAOYSA-N
|
c1ccccc1
|
C[C@@H](NC(C)(C)C)C(=O)c1cccc(Cl)c1
| 1
|
SNPPWIUOZRMYNY-SECBINFHSA-N
|
c1ccccc1
|
CC(=O)c1ccc([C@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
| 1
|
PKUBDVAOXLEWBF-MNOVXSKESA-N
|
c1ccccc1
|
CC(C)(O)C[C@@](C)(O)c1ccc(Cl)cc1
| 1
|
SNJDSTGQYRTZJT-GFCCVEGCSA-N
|
c1ccccc1
|
CC(C)(C)NC[C@H](O)c1ccccc1F
| 1
|
XTJMTDZHCLBKFU-NSHDSACASA-N
|
c1ccccc1
|
C[C@@H](NN)c1ccccc1
| 1
|
HHRZAEJMHSGZNP-SSDOTTSWSA-N
|
c1ccccc1
|
CC(C)(O)[C@@](C)(O)c1cccc(Cl)c1
| 1
|
OLXAYPPTCHXQRE-NSHDSACASA-N
|
c1ccccc1
|
CN[C@H](C)Cc1ccccc1
| 1
|
MYWUZJCMWCOHBA-SECBINFHSA-N
|
c1ccccc1
|
CC[C@@H](C(=O)NC(N)=O)c1ccccc1
| 1
|
AJOQSQHYDOFIOX-SECBINFHSA-N
|
c1ccccc1
|
CSCC[C@@H](NC(C)=O)C(=O)Oc1ccc(NC(C)=O)cc1
| 1
|
GDRGOYFISYGSHQ-CQSZACIVSA-N
|
c1ccccc1
|
CS(=O)(=O)c1ccc([C@H](O)[C@@H](CO)NC(=O)C(Cl)Cl)cc1
| 1
|
OTVAEFIXJLOWRX-ZJUUUORDSA-N
|
c1ccccc1
|
CC(C)[C@@H](CCCCCC(=O)O)NCc1ccc(F)cc1
| 1
|
YZYKBQUWMPUVEN-MRXNPFEDSA-N
|
c1ccccc1
|
CCCC(=O)Nc1ccc(OC[C@H](O)CNC(C)C)c(C(C)=O)c1
| 0
|
GOEMGAFJFRBGGG-OAHLLOKOSA-N
|
c1ccccc1
|
CNC[C@H](O)c1ccc(O)c(O)c1
| 0
|
UCTWMZQNUQWSLP-VIFPVBQESA-N
|
c1ccccc1
|
CC(C)(C)NC[C@H](O)c1ccc(O)c(NC(N)=O)c1
| 0
|
KEMXXQOFIRIICG-NSHDSACASA-N
|
c1ccccc1
|
CCN(CC)C(=O)Nc1ccc(OC[C@H](O)CNC(C)(C)C)c(C(C)=O)c1
| 0
|
JOATXPAWOHTVSZ-MRXNPFEDSA-N
|
c1ccccc1
|
CNC[C@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1
| 0
|
OCUJLLGVOUDECM-ZDUSSCGKSA-N
|
c1ccccc1
|
CN[C@H](C)[C@H](O)c1ccc(O)cc1
| 0
|
OXFGTKPPFSCSMA-XCBNKYQSSA-N
|
c1ccccc1
|
NC[C@H](O)c1cccc(O)c1
| 0
|
LRCXRAABFLIVAI-QMMMGPOBSA-N
|
c1ccccc1
|
CNC[C@H](O)c1cccc(OC(=O)C(C)(C)C)c1
| 0
|
DQCAWJLMFJKICG-LBPRGKRZSA-N
|
c1ccccc1
|
CCOC(=O)NN[C@H](C)c1ccccc1
| 1
|
MSIUIUDKTKNUET-SECBINFHSA-N
|
c1ccccc1
|
CN(C)[C@@](C)(CO)Cc1ccc(Cl)c(Cl)c1
| 1
|
FWYRGHMKHZXXQX-GFCCVEGCSA-N
|
c1ccccc1
|
NC(=O)OC[C@H](O)COc1ccc(Cl)cc1
| 1
|
SKPLBLUECSEIFO-MRVPVSSYSA-N
|
c1ccccc1
|
CC[C@@](O)(COC(N)=O)c1ccccc1
| 1
|
WAFIYOULDIWAKR-LLVKDONJSA-N
|
c1ccccc1
|
C[C@H](C(=O)c1ccccc1)N(C)C
| 1
|
KBHMHROOFHVLBA-SECBINFHSA-N
|
c1ccccc1
|
CC(C)(O)[C@@](C)(O)c1ccc(Cl)cc1
| 1
|
HTYIXCKSEQQCJO-NSHDSACASA-N
|
c1ccccc1
|
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