SMILES string | label int64 | InChI_Key string | scaffold string |
|---|---|---|---|
C#C[C@](O)(C=CCl)CC | 1 | ZEHYJZXQEQOSON-SSDOTTSWSA-N | null |
CC[C@@](Br)(C(N)=O)C(C)C | 1 | YQZUCYWIGWXZQO-ZETCQYMHSA-N | null |
CNC(=O)N[C@H](O)C(Cl)(Cl)Cl | 1 | BULMIDNYAWYAMZ-UWTATZPHSA-N | null |
CC[C@H](C)[C@@](C)(COC(N)=O)COC(=O)NC(C)C | 1 | CBDPCXYQNVDTMW-GWCFXTLKSA-N | null |
CC([C@H](C)OC(N)=O)[C@@H](C)OC(N)=O | 1 | XAIVVICFVUFHEP-GOHHTPAQSA-N | null |
CC(C)C[C@@H](CN)CC(=O)O | 1 | AYXYPKUFHZROOJ-SSDOTTSWSA-N | null |
CCOC(=O)N[C@H](O)C(Cl)(Cl)Cl | 1 | ITMSAWKLJVGBIT-GSVOUGTGSA-N | null |
CC=CC(=O)N(CCC)[C@@H](CC)C(=O)N(C)C | 1 | CYZWCBZIBJLKCV-NSHDSACASA-N | null |
FC(F)O[C@H](F)C(F)(F)F | 1 | DPYMFVXJLLWWEU-SFOWXEAESA-N | null |
FC(F)O[C@H](Cl)C(F)(F)F | 1 | PIWKPBJCKXDKJR-SFOWXEAESA-N | null |
CC[C@H](C)[C@@H](CC)C(N)=O | 1 | QRCJOCOSPZMDJY-NKWVEPMBSA-N | null |
ClCCCl | 1 | WSLDOOZREJYCGB-UHFFFAOYSA-N | null |
S=C=S | 1 | QGJOPFRUJISHPQ-UHFFFAOYSA-N | null |
FC(F)=CCl | 1 | HTHNTJCVPNKCPZ-UHFFFAOYSA-N | null |
ClCC(Cl)(Cl)Cl | 1 | QVLAWKAXOMEXPM-UHFFFAOYSA-N | null |
ClC(Cl)=C(Cl)Cl | 1 | CYTYCFOTNPOANT-UHFFFAOYSA-N | null |
N=C(N)SCCF | 1 | OOOBJDSBUDMEPW-UHFFFAOYSA-N | null |
FC(F)(F)CC(Cl)Br | 1 | HHORFCCGNBAAOU-UHFFFAOYSA-N | null |
FC(Br)CC(F)(F)F | 1 | BVMTUIGOAGPZCK-UHFFFAOYSA-N | null |
O=S(=O)([O-])CCS | 0 | ZNEWHQLOPFWXOF-UHFFFAOYSA-M | null |
CCCCNC(=O)OC[C@@](C)(CCC)COC(N)=O | 1 | PRBORDFJHHAISJ-ZDUSSCGKSA-N | null |
C/C(=C\C(N)C(=O)O)CP(=O)(O)O | 1 | BDYHNCZIGYIOGJ-DUXPYHPUSA-N | null |
CC[C@@H](C)[C@](C)(COC(N)=O)COC(=O)NC(C)C | 1 | CBDPCXYQNVDTMW-ZWNOBZJWSA-N | null |
CC(C)[C@@H](Br)C(=O)NC(N)=O | 1 | CMCCHHWTTBEZNM-SCSAIBSYSA-N | null |
CC[C@@H](C)[C@H](CC)C(=O)NC(N)=O | 1 | HLSLSXBFTXUKCY-RQJHMYQMSA-N | null |
CC(=O)N[C@H](CCC(N)=O)C(=O)O | 1 | KSMRODHGGIIXDV-RXMQYKEDSA-N | null |
CCCC(C)(COC(N)=O)COC(=O)NC(C)C | 1 | OFZCIYFFPZCNJE-UHFFFAOYSA-N | null |
CCOC(=O)C(N)/C=C(\C)CP(=O)(O)O | 1 | OKDOWCKDTWNRCB-GQCTYLIASA-N | null |
CCCCNC(=O)OC[C@](C)(CCC)COC(N)=O | 1 | PRBORDFJHHAISJ-CYBMUJFWSA-N | null |
CC[C@H](C(N)=O)[C@@H](C)CC | 1 | QRCJOCOSPZMDJY-BQBZGAKWSA-N | null |
C=C(C)C(=O)/C(=C\C(=O)O)OC | 1 | VOUGEZYPVGAPBB-GQCTYLIASA-N | null |
C=C(C)C(=O)/C(=C/C(=O)O)OC | 1 | VOUGEZYPVGAPBB-XQRVVYSFSA-N | null |
C[N+](C)(C)CCOC(N)=O | 0 | VPJXQGSRWJZDOB-UHFFFAOYSA-O | null |
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O | 0 | YCPOZVAOBBQLRI-UHFFFAOYSA-N | null |
Cl/C=C/Cl | 1 | KFUSEUYYWQURPO-OWOJBTEDSA-N | null |
Cl/C=C\Cl | 1 | KFUSEUYYWQURPO-UPHRSURJSA-N | null |
CSC(=N)N | 1 | SDDKIZNHOCEXTF-UHFFFAOYSA-N | null |
CC(O)C(=O)O | 1 | JVTAAEKCZFNVCJ-UHFFFAOYSA-N | null |
CC(C)CC(N)C(=O)O | 1 | ROHFNLRQFUQHCH-UHFFFAOYSA-N | null |
CC(N)C(=O)O | 1 | QNAYBMKLOCPYGJ-UHFFFAOYSA-N | null |
CCOC(OCC)P(=O)(O)CCCN | 1 | QIIVUOWTHWIXFO-UHFFFAOYSA-N | null |
N[C@@H](CCS(=O)(=O)O)CSSC[C@@H](N)CCS(=O)(=O)O | 1 | HJPXZXVKLGEMGP-YUMQZZPRSA-N | null |
OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO | 0 | FBPFZTCFMRRESA-KVTDHHQDSA-N | null |
CCCCCCCCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C | 0 | PQLXHQMOHUQAKB-UHFFFAOYSA-O | null |
CCCCCCCCCCCCCCCCCCOCC(COP(=O)(O)OCC[N+](C)(C)C)OC | 1 | MHFRGQHAERHWKZ-UHFFFAOYSA-O | null |
CC(Cl)Cl | 1 | SCYULBFZEHDVBN-UHFFFAOYSA-N | null |
OCC(O)CO | 1 | PEDCQBHIVMGVHV-UHFFFAOYSA-N | null |
[Kr] | 1 | DNNSSWSSYDEUBZ-UHFFFAOYSA-N | null |
CC(C)=O | 1 | CSCPPACGZOOCGX-UHFFFAOYSA-N | null |
C=CC | 1 | QQONPFPTGQHPMA-UHFFFAOYSA-N | null |
O | 1 | XLYOFNOQVPJJNP-UHFFFAOYSA-N | null |
N#N | 1 | IJGRMHOSHXDMSA-UHFFFAOYSA-N | null |
[Ar] | 1 | XKRFYHLGVUSROY-UHFFFAOYSA-N | null |
N#[N+]O | 1 | GQPLMRYTRLFLPF-UHFFFAOYSA-O | null |
NN | 1 | OAKJQQAXSVQMHS-UHFFFAOYSA-N | null |
[Xe] | 1 | FHNFHKCVQCLJFQ-UHFFFAOYSA-N | null |
CCCOC(C)=O | 1 | YKYONYBAUNKHLG-UHFFFAOYSA-N | null |
C=COCCCCOC=C | 1 | MWZJGRDWJVHRDV-UHFFFAOYSA-N | null |
F/C=C\O/C=C/F | 1 | JMGNVALALWCTLC-HSFFGMMNSA-N | null |
FC=COC=CF | 1 | JMGNVALALWCTLC-UHFFFAOYSA-N | null |
CCCCCO | 1 | AMQJEAYHLZJPGS-UHFFFAOYSA-N | null |
FC(F)OC(F)(F)[C@H](F)Cl | 1 | JPGQOUSTVILISH-SFOWXEAESA-N | null |
[Ne] | 1 | GKAOGPIIYCISHV-UHFFFAOYSA-N | null |
CCOC(C)(C)C | 1 | NUMQCACRALPSHD-UHFFFAOYSA-N | null |
CCCBr | 1 | CYNYIHKIEHGYOZ-UHFFFAOYSA-N | null |
F[C@H](Br)C(F)(F)F | 1 | RZXZIZDRFQFCTA-SFOWXEAESA-N | null |
CCCCOC(C)=O | 1 | DKPFZGUDAPQIHT-UHFFFAOYSA-N | null |
FC(F)(F)CCC(Cl)Br | 1 | MOTRIZITZMNVIG-UHFFFAOYSA-N | null |
FC(F)(F)[C@H](Cl)Br | 1 | BCQZXOMGPXTTIC-SFOWXEAESA-N | null |
COC(C)(C)C | 1 | BZLVMXJERCGZMT-UHFFFAOYSA-N | null |
FS(F)(F)(F)(F)F | 1 | SFZCNBIFKDRMGX-UHFFFAOYSA-N | null |
CCCCCOC(C)=O | 1 | PGMYKACGEOXYJE-UHFFFAOYSA-N | null |
CCCCCCCCC | 1 | BKIMMITUMNQMOS-UHFFFAOYSA-N | null |
CC(C)Br | 1 | NAMYKGVDVNBCFQ-UHFFFAOYSA-N | null |
CCCCCCCCCC | 1 | DIOQZVSQGTUSAI-UHFFFAOYSA-N | null |
CCCCCCCC | 1 | TVMXDCGIABBOFY-UHFFFAOYSA-N | null |
C=CCCCCCC | 1 | KWKAKUADMBZCLK-UHFFFAOYSA-N | null |
C=CCCCCCCC | 1 | JRZJOMJEPLMPRA-UHFFFAOYSA-N | null |
CCCCC(C)C | 1 | GXDHCNNESPLIKD-UHFFFAOYSA-N | null |
CCCCCC(C)C | 1 | JVSWJIKNEAIKJW-UHFFFAOYSA-N | null |
CCC[C@H](C)CC | 1 | VLJXXKKOSFGPHI-SSDOTTSWSA-N | null |
C=CCCCCCCCC | 1 | AFFLGGQVNFXPEV-UHFFFAOYSA-N | null |
CCCCCCC(C)C | 1 | ZUBZATZOEPUUQF-UHFFFAOYSA-N | null |
CCCCCCCC(C)C | 1 | SGVYKUFIHHTIFL-UHFFFAOYSA-N | null |
CC(C)C[C@H](CN)CC(=O)O | 1 | AYXYPKUFHZROOJ-ZETCQYMHSA-N | null |
CC(C[N+](C)(C)C)OC(N)=O | 0 | NZUPCNDJBJXXRF-UHFFFAOYSA-O | null |
CCC | 1 | ATUOYWHBWRKTHZ-UHFFFAOYSA-N | null |
CCCC(O)Cl | 1 | LVZIWKFQFKNSMO-UHFFFAOYSA-N | null |
CC[C@H](CO)NCCN[C@H](CC)CO | 0 | AEUTYOVWOVBAKS-NXEZZACHSA-N | null |
CC(=O)NC(CS)C(=O)O | 0 | PWKSKIMOESPYIA-UHFFFAOYSA-N | null |
CC(C)(CO)C(O)C(=O)NCCC(=O)O | 0 | GHOKWGTUZJEAQD-UHFFFAOYSA-N | null |
CC(C)(CO)C(O)C(=O)NCCCO | 0 | SNPLKNRPJHDVJA-UHFFFAOYSA-N | null |
CC(C)(S)C(N)C(=O)O | 0 | VVNCNSJFMMFHPL-UHFFFAOYSA-N | null |
CC(S)C(=O)NCC(=O)O | 0 | YTGJWQPHMWSCST-UHFFFAOYSA-N | null |
CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O | 0 | MPBVHIBUJCELCL-UHFFFAOYSA-N | null |
C[N+](C)(C)CC(O)CC(=O)O | 0 | PHIQHXFUZVPYII-UHFFFAOYSA-O | null |
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br | 0 | WTWWXOGTJWMJHI-UHFFFAOYSA-N | null |
NC(CCC(=O)O)C(=O)O | 0 | WHUUTDBJXJRKMK-UHFFFAOYSA-N | null |
NC(CSCC(=O)O)C(=O)O | 0 | GBFLZEXEOZUWRN-UHFFFAOYSA-N | null |
NCCCCCC(=O)O | 0 | SLXKOJJOQWFEFD-UHFFFAOYSA-N | null |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.