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
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.