SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
CN[C@@H]1C[C@H](c2ccc(Cl)c(Cl)c2)c2ccccc21 | 1 | SVFXPTLYMIXFRX-CZUORRHYSA-N | c1ccc([C@H]2CCc3ccccc32)cc1 |
NC(N)=NCCCOc1ccccc1 | 1 | UEIBTMGAIXZRBV-UHFFFAOYSA-N | c1ccccc1 |
NC(Cc1ccc(B(O)O)cc1)C(=O)O | 1 | NFIVJOSXJDORSP-UHFFFAOYSA-N | c1ccccc1 |
CC(=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-UHFFFAOYSA-N | c1ccccc1 |
CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1 | 1 | JRURYQJSLYLRLN-UHFFFAOYSA-N | c1ccccc1 |
COc1c(O)c(C)c(C=CCCCCCCCCO)c(O)c1OC | 1 | DAIXANOXBPTONE-UHFFFAOYSA-N | c1ccccc1 |
CNCC(O)c1cccc(O)c1 | 1 | SONNWYBIRXJNDC-UHFFFAOYSA-N | c1ccccc1 |
CC(=O)Nc1ccc(C(O)CNC(C)C)cc1 | 1 | SZBKGDCCMAQYCS-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(C)NCC(O)c1ccc(O)c(C(=O)O)c1 | 1 | KHMZXXLVFHYJFH-UHFFFAOYSA-N | c1ccccc1 |
CC(C)NCC(O)COc1cccc(NS(C)(=O)=O)c1 | 1 | JSBASHYQLCRAPN-UHFFFAOYSA-N | c1ccccc1 |
CC(C)NC(O)c1ccc(O)c(O)c1 | 1 | JLTCHVMMHAHMPI-UHFFFAOYSA-N | c1ccccc1 |
CCN(CC)C(C)C(=O)c1ccccc1 | 1 | XXEPPPIWZFICOJ-UHFFFAOYSA-N | c1ccccc1 |
CCNCC(C)c1cccc(C(F)(F)F)c1 | 1 | MQEHQCXEVYQAPJ-UHFFFAOYSA-N | c1ccccc1 |
COP(=O)(CC(c1ccc(Cl)cc1)P(=O)(OC)OC)OC | 1 | FBMIFGQNQLMHKP-UHFFFAOYSA-N | c1ccccc1 |
COc1cccc(CC(C)N)c1 | 1 | VEJWNIYARKAHFI-UHFFFAOYSA-N | c1ccccc1 |
CC(NC(C)(C)C)C(=O)c1ccc(Cl)cc1 | 1 | IELBAACIVCODPI-UHFFFAOYSA-N | c1ccccc1 |
CC(N)C(O)c1ccccc1 | 1 | DLNKOYKMWOXYQA-UHFFFAOYSA-N | c1ccccc1 |
NC(CCC(=O)O)c1ccc(Cl)cc1 | 1 | FQPZWNGVHQVZLN-UHFFFAOYSA-N | c1ccccc1 |
N=C(N)NN=Cc1c(Cl)cccc1Cl | 0 | WDZVGELJXXEGPV-UHFFFAOYSA-N | c1ccccc1 |
CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(C(C)=O)c1 | 0 | JOATXPAWOHTVSZ-UHFFFAOYSA-N | c1ccccc1 |
CCCOC(C)c1ccc(C)c(N)c1 | 0 | LTCRGYBQPKPGJH-UHFFFAOYSA-N | c1ccccc1 |
Cc1ccc(C(=N)N=CN)cc1 | 0 | CTJSCBWTXMDVTH-UHFFFAOYSA-N | c1ccccc1 |
N=C(N)N=C(N)NCCc1ccccc1 | 0 | ICFJFFQQTFMIBG-UHFFFAOYSA-N | c1ccccc1 |
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O | 0 | YKPUWZUDDOIDPM-UHFFFAOYSA-N | c1ccccc1 |
CC(N)(Cc1ccc(O)cc1)C(=O)O | 0 | NHTGHBARYWONDQ-UHFFFAOYSA-N | c1ccccc1 |
CC=CC(=O)N(CC)c1ccccc1C | 0 | DNTGGZPQPQTDQF-UHFFFAOYSA-N | c1ccccc1 |
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I | 0 | XQZXYNRDCRIARQ-UHFFFAOYSA-N | c1ccccc1 |
Cc1ccc(C)cc1 | 1 | URLKBWYHVLBVBO-UHFFFAOYSA-N | c1ccccc1 |
Cc1cccc(C)c1 | 1 | IVSZLXZYQVIEFR-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1 | 0 | NDAUXUAQIAJITI-GFCCVEGCSA-N | c1ccccc1 |
CC(C)(C)OC(=O)CCCc1ccc(N(CCCl)CCCl)cc1 | 1 | SZXDOYFHSIIZCF-UHFFFAOYSA-N | c1ccccc1 |
CC(C)Cc1ccc([C@H](C)C(=O)O)cc1 | 1 | HEFNNWSXXWATRW-JTQLQIEISA-N | c1ccccc1 |
CC(C)NC[C@@H](O)c1ccc(NS(C)(=O)=O)cc1 | 1 | ZBMZVLHSJCTVON-GFCCVEGCSA-N | c1ccccc1 |
CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1 | 0 | METKIMKYRPQLGS-LBPRGKRZSA-N | c1ccccc1 |
CC[C@H](C)Nc1ccc(I)c(N[C@@H](C)CC)c1 | 1 | HFCGPUOPDRSSQT-QWRGUYRKSA-N | c1ccccc1 |
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 | 0 | JLRGJRBPOGGCBT-UHFFFAOYSA-N | c1ccccc1 |
COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1 | 1 | IUBSYMUCCVWXPE-AWEZNQCLSA-N | c1ccccc1 |
C[C@H](N)[C@@H](O)c1cccc(O)c1 | 0 | WXFIGDLSSYIKKV-IMTBSYHQSA-N | c1ccccc1 |
Nc1ccc(C(=O)O)c(O)c1 | 0 | WUBBRNOQWQTFEX-UHFFFAOYSA-N | c1ccccc1 |
NC[C@@H](O)c1ccc(O)c(O)c1 | 0 | SFLSHLFXELFNJZ-MRVPVSSYSA-N | c1ccccc1 |
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1 | 0 | JCKYGMPEJWAADB-UHFFFAOYSA-N | c1ccccc1 |
O=C(O)COc1ccc(Cl)cc1Cl | 1 | OVSKIKFHRZPJSS-UHFFFAOYSA-N | c1ccccc1 |
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl | 0 | AVOLMBLBETYQHX-UHFFFAOYSA-N | c1ccccc1 |
Cc1cccc(C)c1OC[C@H](C)N | 1 | VLPIATFUUWWMKC-JTQLQIEISA-N | c1ccccc1 |
O=C(N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | 0 | WIIZWVCIJKGZOK-IUCAKERBSA-N | c1ccccc1 |
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 | 0 | RKWGIWYCVPQPMF-UHFFFAOYSA-N | c1ccccc1 |
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 | 0 | KNHUKKLJHYUCFP-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(Oc1ccc(Cl)cc1)C(=O)O | 0 | TXCGAZHTZHNUAI-UHFFFAOYSA-N | c1ccccc1 |
CC[N+](C)(C)Cc1ccccc1Br | 0 | AAQOQKQBGPPFNS-UHFFFAOYSA-N | c1ccccc1 |
CN[C@@H](C)[C@@H](O)c1ccccc1 | 0 | KWGRBVOPPLSCSI-WCBMZHEXSA-N | c1ccccc1 |
NC(N)=N/N=C/c1c(Cl)cccc1Cl | 0 | WDZVGELJXXEGPV-YIXHJXPBSA-N | c1ccccc1 |
CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I | 0 | YVPYQUNUQOZFHG-UHFFFAOYSA-N | c1ccccc1 |
NC[C@@H](O)c1cccc(O)c1 | 0 | LRCXRAABFLIVAI-MRVPVSSYSA-N | c1ccccc1 |
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1 | 0 | DBABZHXKTCFAPX-UHFFFAOYSA-N | c1ccccc1 |
CCC(O)(COC(N)=O)c1ccccc1 | 1 | WAFIYOULDIWAKR-UHFFFAOYSA-N | c1ccccc1 |
CN(C)CCOC(=O)COc1ccc(Cl)cc1 | 1 | XZTYGFHCIAKPGJ-UHFFFAOYSA-N | c1ccccc1 |
COc1cc(CCN)cc(OC)c1OC | 1 | RHCSKNNOAZULRK-UHFFFAOYSA-N | c1ccccc1 |
COc1ccccc1OC[C@H](O)COC(N)=O | 1 | GNXFOGHNGIVQEH-QMMMGPOBSA-N | c1ccccc1 |
CNC[C@@H](O)c1ccc(O)c(O)c1 | 0 | UCTWMZQNUQWSLP-SECBINFHSA-N | c1ccccc1 |
N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O | 0 | BNQDCRGUHNALGH-LURJTMIESA-N | c1ccccc1 |
CC(C)(C)NC[C@@H](O)c1ccc(O)c(NC(N)=O)c1 | 0 | KEMXXQOFIRIICG-LLVKDONJSA-N | c1ccccc1 |
CNC[C@@H](O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1 | 0 | OCUJLLGVOUDECM-CYBMUJFWSA-N | c1ccccc1 |
CCNC[C@@H](O)c1cccc(O)c1 | 0 | SQVIAVUSQAWMKL-SNVBAGLBSA-N | c1ccccc1 |
CN[C@@H](C)[C@@H](O)c1ccc(O)cc1 | 0 | OXFGTKPPFSCSMA-OIBJUYFYSA-N | c1ccccc1 |
CN[C@@H](C)C(=O)c1ccc(OC)cc1 | 0 | MQUIHBQDYYAEMH-QMMMGPOBSA-N | c1ccccc1 |
CNC[C@@H](O)c1cccc(OC(=O)C(C)(C)C)c1 | 0 | DQCAWJLMFJKICG-GFCCVEGCSA-N | c1ccccc1 |
C[C@H](N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1 | 1 | FZSPJBYOKQPKCD-VIFPVBQESA-N | c1ccccc1 |
CC(=O)Nc1ccc(OC(C)(C)C)cc1 | 1 | QTNZYVAMNRDUAD-UHFFFAOYSA-N | c1ccccc1 |
CCCCC/C(=N/OCCN)c1ccc(C)c(N)c1 | 1 | ZIWQJHATUBOOFD-SDXDJHTJSA-N | c1ccccc1 |
C#C[C@H](OC(N)=O)c1ccccc1 | 1 | MTTYXGPMZKRTCI-VIFPVBQESA-N | c1ccccc1 |
NS(=O)(=O)c1ccc(C(=O)O)cc1 | 1 | UCAGLBKTLXCODC-UHFFFAOYSA-N | c1ccccc1 |
CC(=O)c1ccc([C@H](O)[C@H](CO)NC(=O)C(Cl)Cl)cc1 | 1 | PKUBDVAOXLEWBF-QWRGUYRKSA-N | c1ccccc1 |
C#CCN(C)CCCOc1ccc(Cl)cc1Cl | 1 | BTFHLQRNAMSNLC-UHFFFAOYSA-N | c1ccccc1 |
CCN(CC)CCNC(=O)c1cc(Cl)cc(Cl)c1OC | 1 | KJBUBVMOTCYBPX-UHFFFAOYSA-N | c1ccccc1 |
C[C@@H](Cc1ccccc1)N(C)C | 1 | OBDSVYOSYSKVMX-JTQLQIEISA-N | c1ccccc1 |
CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1 | 1 | LMBMDLOSPKIWAP-UHFFFAOYSA-N | c1ccccc1 |
NC(=O)OCC(COC(N)=O)c1ccccc1 | 1 | WKGXYQFOCVYPAC-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(O)CC(C)(O)c1ccc(Cl)cc1 | 1 | SNJDSTGQYRTZJT-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(C)NC[C@@H](O)c1ccccc1F | 1 | XTJMTDZHCLBKFU-LLVKDONJSA-N | c1ccccc1 |
CCS(=O)(=O)c1ccc(F)cc1 | 1 | PRNNIHPVNFPWAH-UHFFFAOYSA-N | c1ccccc1 |
COCCCC/C(=N\OCCN)c1ccc(C(F)(F)F)cc1 | 1 | CJOFXWAVKWHTFT-XSFVSMFZSA-N | c1ccccc1 |
CC(C)NNC(=O)COc1ccc(Cl)cc1 | 1 | GGECDTUJZOXAAR-UHFFFAOYSA-N | c1ccccc1 |
C[C@H](NN)c1ccccc1 | 1 | HHRZAEJMHSGZNP-ZETCQYMHSA-N | c1ccccc1 |
CC(=O)Nc1cccc(O)c1 | 1 | QLNWXBAGRTUKKI-UHFFFAOYSA-N | c1ccccc1 |
CC(C)(O)C(C)(O)c1cccc(Cl)c1 | 1 | OLXAYPPTCHXQRE-UHFFFAOYSA-N | c1ccccc1 |
C#CCN(C)Cc1ccccc1 | 1 | DPWPWRLQFGFJFI-UHFFFAOYSA-N | c1ccccc1 |
NC(=O)NC(=O)Cc1ccccc1 | 1 | XPFRXWCVYUEORT-UHFFFAOYSA-N | c1ccccc1 |
CC[C@H](C(=O)NC(N)=O)c1ccccc1 | 1 | AJOQSQHYDOFIOX-VIFPVBQESA-N | c1ccccc1 |
C[C@@H](COc1ccccc1)NN | 1 | QNEXFJFTGQBXBJ-QMMMGPOBSA-N | c1ccccc1 |
CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1 | 1 | QTGAJCQTLIRCFL-UHFFFAOYSA-N | c1ccccc1 |
CC(C)c1cccc(C(C)C)c1O | 1 | OLBCVFGFOZPWHH-UHFFFAOYSA-N | c1ccccc1 |
CCN(CC)C(=O)CNC(=O)c1cc(OC)c(OC)c(OC)c1 | 1 | NLRFFZRHTICQBO-UHFFFAOYSA-N | c1ccccc1 |
CC(C)[C@H](CCCCCC(=O)O)NCc1ccc(F)cc1 | 1 | YZYKBQUWMPUVEN-INIZCTEOSA-N | c1ccccc1 |
C=CC[C@H](N)Cc1ccccc1 | 1 | WQKXQJYCZMWOSD-NSHDSACASA-N | c1ccccc1 |
CN(C)C(=O)CCNc1ccc(Br)cc1 | 1 | ICBQXEWYZVQCFH-UHFFFAOYSA-N | c1ccccc1 |
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC | 1 | GIYAQDDTCWHPPL-UHFFFAOYSA-N | c1ccccc1 |
CCOC(=O)NN[C@@H](C)c1ccccc1 | 1 | MSIUIUDKTKNUET-VIFPVBQESA-N | c1ccccc1 |
NC(=O)OC[C@@H](O)COc1ccc(Cl)cc1 | 1 | SKPLBLUECSEIFO-QMMMGPOBSA-N | c1ccccc1 |
CCNC(=O)/C=C/c1cccc(Br)c1 | 1 | LDCXGZCEMNMWIL-VOTSOKGWSA-N | c1ccccc1 |
COc1cc(/C=C/C(N)=O)cc(OC)c1OC | 1 | LRLKZVMLJBNNPE-SNAWJCMRSA-N | c1ccccc1 |
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