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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