Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:5:227353:178295:228247
|
COC(=O)C1(c2cc(-c3cc(C(C)=O)ccc3F)ccc2-c2c(C)cc(OC)cc2OC)CCC(=O)CC1
|
QCRCYWHOFWEQBY-UHFFFAOYSA-N
|
rxn:5:227353:178295:228401
|
COC(=O)C1(c2cc(-c3c(F)ccc(F)c3OC)ccc2-c2c(C)cc(OC)cc2OC)CCC(=O)CC1
|
YIMJOEILAWOPMD-UHFFFAOYSA-N
|
rxn:5:227412:197876:225438
|
CC(c1ccc(-c2cc3c(cc2-c2cnc(C(C)(C)C)cc2F)S(=O)(=O)N(C(C)(C)C)C3=O)cc1)N1CCCC1
|
QGYHWLJJPQPBAN-UHFFFAOYSA-N
|
rxn:5:227525:178295:228430
|
CCc1cnc(C(F)F)cc1-c1ccc(-c2c(F)cc(SC)cc2F)cc1C1(C(=O)OC)CCC(=O)CC1
|
ZPCIZPUSLBERTR-UHFFFAOYSA-N
|
rxn:5:227529:178295:227810
|
CCC(C)c1ccc(-c2ccc(-c3ccc(C(=O)OC)cc3F)c(C3(C(=O)OC)CCC(=O)CC3)c2)cc1
|
NCRZIXKJJHUUFQ-UHFFFAOYSA-N
|
rxn:5:227529:178295:228279
|
CCc1cc(F)c(-c2ccc(-c3ccc(C(=O)OC)cc3F)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(F)c1
|
XBIAYMMPKYYXCA-UHFFFAOYSA-N
|
rxn:5:227530:178295:228144
|
CCCc1ccc(-c2ccc(-c3cc(C(=O)OC)ccc3F)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(F)n1
|
VUPBTNTULKPGEZ-UHFFFAOYSA-N
|
rxn:5:227531:178295:227906
|
CCC(C)c1ncccc1-c1ccc(-c2cc(F)cc(C(=O)OC)c2)c(C2(C(=O)OC)CCC(=O)CC2)c1
|
FFIMXTGBJMNOQB-UHFFFAOYSA-N
|
rxn:5:227540:178295:227837
|
COC(=O)C1(c2cc(-c3cc(C)cc(C4CC4)c3)ccc2-c2cc(SC)cc(F)c2OC)CCC(=O)CC1
|
FACURODHUIKHJE-UHFFFAOYSA-N
|
rxn:5:227540:178295:228144
|
CCCc1ccc(-c2ccc(-c3cc(SC)cc(F)c3OC)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(F)n1
|
GCMHLMPRFYIZPJ-UHFFFAOYSA-N
|
rxn:5:227568:178295:227830
|
COC(=O)C1(c2cc(-c3ccc(C4(C)CC4)cc3)ccc2-c2c(F)cc(OC)cc2OC)CCC(=O)CC1
|
WOJSOJKANALEPH-UHFFFAOYSA-N
|
rxn:5:227568:178295:228248
|
COC(=O)C1(c2cc(-c3ccc(C(C)=O)cc3F)ccc2-c2c(F)cc(OC)cc2OC)CCC(=O)CC1
|
LITKCCUTPUESHT-UHFFFAOYSA-N
|
rxn:5:227591:178295:228435
|
COC(=O)C1(c2cc(-c3c(SC)ccc(F)c3F)ccc2-c2ccc(C(F)F)cc2OC)CCC(=O)CC1
|
NAXPFSDSCIEKBR-UHFFFAOYSA-N
|
rxn:5:227680:188930:225394
|
COC(=O)c1cc(S(N)(=O)=O)c(-c2cccc3c2OC(F)(F)O3)cc1-c1cc(C2CCC2)cc(C2CC2)c1
|
VBOLCJQRSHZIKI-UHFFFAOYSA-N
|
rxn:5:227710:193464:223065
|
CS(=O)(=O)Oc1ccc(-c2ccc(C3(C#N)CCCCC3)c(-c3ccc(N4CCNCC4)cc3F)c2)cc1
|
CKMNMTLBWOIKDQ-UHFFFAOYSA-N
|
rxn:5:227808:178295:226927
|
COC(=O)C1(c2cc(-c3c(C)c(C)c(C)c(C)c3C)ccc2-c2ccc3c(c2)CCCC3)CCC(=O)CC1
|
WJPOPFNJNPLULH-UHFFFAOYSA-N
|
rxn:5:227818:178295:226973
|
CCC(C)c1cccc(-c2ccc(-c3ccc4c(c3)C(C)(C)CO4)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
ZLHPZFPTZYPQHS-UHFFFAOYSA-N
|
rxn:5:227818:178295:227530
|
CCC(C)c1cccc(-c2ccc(-c3cc(C(=O)OC)ccc3F)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
XDGJGCKHESXDSA-UHFFFAOYSA-N
|
rxn:5:227833:178295:227696
|
CCc1cc(C)cc(C)c1-c1ccc(-c2ccc(C(=O)OC)nc2F)cc1C1(C(=O)OC)CCC(=O)CC1
|
BHMWECJLHOBMKW-UHFFFAOYSA-N
|
rxn:5:227875:178295:227353
|
COC(=O)C1(c2cc(-c3c(C)cc(OC)cc3OC)ccc2-c2cccc3c2CCCO3)CCC(=O)CC1
|
XFRYKUUKPZTVHF-UHFFFAOYSA-N
|
rxn:5:227907:178295:227102
|
CCC(C)c1cncc(-c2ccc(-c3cc(C(C)(C)C)ccc3F)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
BITPQGLAMBSOPA-UHFFFAOYSA-N
|
rxn:5:227909:178295:227525
|
CCc1cnc(C(F)F)cc1-c1ccc(-c2ccnc(C(C)CC)c2)c(C2(C(=O)OC)CCC(=O)CC2)c1
|
BZZOZHVMIXJZJN-UHFFFAOYSA-N
|
rxn:5:227909:178295:227531
|
CCC(C)c1cc(-c2ccc(-c3cc(F)cc(C(=O)OC)c3)cc2C2(C(=O)OC)CCC(=O)CC2)ccn1
|
ZVDNWLSHCBIDLL-UHFFFAOYSA-N
|
rxn:5:227910:178295:223271
|
CCC(C)c1ccc(-c2ccc(-c3ccc(F)c(NC(C)=O)c3)cc2C2(C(=O)OC)CCC(=O)CC2)cn1
|
GXKQCIWDUUMSKG-UHFFFAOYSA-N
|
rxn:5:227910:178295:227315
|
CCC(C)c1ccc(-c2ccc(-c3cnc(CC(C)C)cc3F)cc2C2(C(=O)OC)CCC(=O)CC2)cn1
|
CFJFWEGWEVPLQR-UHFFFAOYSA-N
|
rxn:5:227912:178295:226914
|
COC(=O)C1(c2cc(-c3ccc(CC(C)C)cc3C)ccc2-c2ccc(C(C)OC)cc2)CCC(=O)CC1
|
LRVQKWVCUHUDRX-UHFFFAOYSA-N
|
rxn:5:227922:178295:226580
|
CCc1cc(OC)ccc1-c1ccc(-c2cc(C(=O)N(C)C)ccc2F)cc1C1(C(=O)OC)CCC(=O)CC1
|
YBASXXUGPAPNDO-UHFFFAOYSA-N
|
rxn:5:227922:178295:227067
|
CCc1cc(OC)ccc1-c1ccc(-c2ccc(OC)cc2C2CC2)cc1C1(C(=O)OC)CCC(=O)CC1
|
WIXUOCNLNNSFMJ-UHFFFAOYSA-N
|
rxn:5:227922:178295:227068
|
CCc1cc(OC)ccc1-c1ccc(-c2ccc(CC(C)C)cc2F)cc1C1(C(=O)OC)CCC(=O)CC1
|
DBKHKWDYQWBJON-UHFFFAOYSA-N
|
rxn:5:227932:178295:227049
|
CCOc1c(C)cc(-c2ccc(-c3cc(COC)ccc3C)c(C3(C(=O)OC)CCC(=O)CC3)c2)cc1C
|
ZMVAYEQAQOTEAI-UHFFFAOYSA-N
|
rxn:5:227933:191026:226974
|
CCc1ccc(OC)cc1-c1ccc2c(c1)N(c1ccc(C)c(-c3ccc4c(c3)COC4(C)C)c1)C=C(C(=O)OC)S2(=O)=O
|
FSJMMHRAUXKDMH-UHFFFAOYSA-N
|
rxn:5:227935:178295:227076
|
CCc1cc(-c2ccc(-c3cc(C(C)CC)ccc3F)cc2C2(C(=O)OC)CCC(=O)CC2)ccc1OC
|
YKMLYWLWTQDVSD-UHFFFAOYSA-N
|
rxn:5:227942:178295:227077
|
CCc1ccc(-c2ccc(-c3ccc(C(C)CC)cc3F)cc2C2(C(=O)OC)CCC(=O)CC2)c(OC)c1
|
PLAODMUONKVDOQ-UHFFFAOYSA-N
|
rxn:5:227954:193972:227209
|
Cc1cc(-c2ccc(C3CCC3)nc2)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc2c(c1)OC(C)(C)O2
|
YEJJBEGQRIHVAE-UHFFFAOYSA-N
|
rxn:5:227964:178295:227051
|
CCC(=O)c1ccc(-c2ccc(-c3cncc(C4(C)CC4)c3)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(C)c1
|
FTGSEIPKTIPSQW-UHFFFAOYSA-N
|
rxn:5:227979:178295:226923
|
COC(=O)C1(c2cc(-c3cc(C)c(C4CC4)cc3C)ccc2-c2c(C)cc(C)cc2OC)CCC(=O)CC1
|
UUVJPDOHQWKYBT-UHFFFAOYSA-N
|
rxn:5:227979:178295:226973
|
COC(=O)C1(c2cc(-c3ccc4c(c3)C(C)(C)CO4)ccc2-c2c(C)cc(C)cc2OC)CCC(=O)CC1
|
NLXPPVZOUNXYKA-UHFFFAOYSA-N
|
rxn:5:227989:178295:227591
|
CC#Cc1ccc(F)c(-c2ccc(-c3ccc(C(F)F)cc3OC)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
DRDPNOUOGDDIOV-UHFFFAOYSA-N
|
rxn:5:227997:178295:227071
|
COCc1cc(C)c(-c2ccc(-c3cc(C4CC4)ccc3F)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(C)c1
|
HVYVWBASAHKILO-UHFFFAOYSA-N
|
rxn:5:228113:178295:227530
|
CCc1nc(OC)ccc1-c1ccc(-c2cc(C(=O)OC)ccc2F)cc1C1(C(=O)OC)CCC(=O)CC1
|
WREAACWVPZELHL-UHFFFAOYSA-N
|
rxn:5:228214:193506:226364
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)cc3F)cc2-c2ccc(N3CCCCC3)nc2)CC1
|
WJJLGSHAZYDJOA-UHFFFAOYSA-N
|
rxn:5:228241:178295:227076
|
CCC(C)c1ccc(F)c(-c2ccc(-c3ccc(F)c(C(C)=O)c3)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1
|
JCZDKQSUIWWTBI-UHFFFAOYSA-N
|
rxn:5:228490:178467:223002
|
CCOC(=O)C1=Cc2cc(-c3ccc(C4CCNCC4)cc3F)cc(-c3cccc(S(=O)(=O)F)c3)c2OC1
|
FCKZNYSQOFXXPP-UHFFFAOYSA-N
|
rxn:5:228490:193869:225515
|
Cc1cc(-c2cccc(S(=O)(=O)F)c2)c(S(=O)(=O)N2CCCCC2)cc1-c1cccc2c1OCC(C)(C)CO2
|
BFECVMRKRLMRDG-UHFFFAOYSA-N
|
rxn:5:228628:193506:226679
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cc(C4CCC4)cs3)cc2-c2cnc(N3CCCC3)cc2F)CC1
|
XYAGSZQGZWRWKN-UHFFFAOYSA-N
|
rxn:5:228697:178295:226067
|
COCc1cc(-c2ccc(-c3ccc(C4=CCCCC4)cc3)cc2C2(C(=O)OC)CCC(=O)CC2)ccn1
|
HKCICMVJNJUTND-UHFFFAOYSA-N
|
rxn:5:228701:193506:223065
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cnc(C4CC4)nc3)cc2-c2ccc(N3CCNCC3)cc2F)CC1
|
SZFNHMFGBIYHLN-UHFFFAOYSA-N
|
rxn:5:228794:193382:225817
|
C[Si](C)(C)c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)c(-c3ccc(C(F)(F)F)c(C4CC4)c3)c2)s1
|
OITKXJRRGJDRIO-UHFFFAOYSA-N
|
rxn:5:228890:193870:225454
|
Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2ccc(C3=CCN(C)CC3)cc2)cc1-c1cnc(F)c(C#N)c1
|
ZUGAQOIYBJZKBD-UHFFFAOYSA-N
|
rxn:5:228890:193870:225456
|
Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2ccc(C3CCN(C)CC3)cc2)cc1-c1cnc(F)c(C#N)c1
|
FDXXMXAZWXULSO-UHFFFAOYSA-N
|
rxn:5:228918:197876:225439
|
CC(c1cccc(-c2cc3c(cc2-c2cnccc2C(F)F)S(=O)(=O)N(C(C)(C)C)C3=O)c1)N1CCCC1
|
ZJTDXTBEMLKUAU-UHFFFAOYSA-N
|
rxn:5:228996:193972:225465
|
CCc1cc(-c2cc(C)c(-c3cccc(C4CCN(C)CC4)c3)cc2S(=O)(=O)N2CCCCCC2)ccn1
|
MONWPGFPOMCRGZ-UHFFFAOYSA-N
|
rxn:5:228997:193972:225465
|
CCc1ccc(-c2cc(C)c(-c3cccc(C4CCN(C)CC4)c3)cc2S(=O)(=O)N2CCCCCC2)cn1
|
XWTNBZLYOOADHE-UHFFFAOYSA-N
|
rxn:5:228998:193972:225456
|
CCc1ncccc1-c1cc(C)c(-c2ccc(C3CCN(C)CC3)cc2)cc1S(=O)(=O)N1CCCCCC1
|
XNFWGZPGZHBQSO-UHFFFAOYSA-N
|
rxn:5:229012:178295:226582
|
COC(=O)C1(c2cc(-c3ccc(C(=O)N(C)C)cc3F)ccc2-c2sccc2C(C)C)CCC(=O)CC1
|
ZHTNZPODOSLTEB-UHFFFAOYSA-N
|
rxn:5:229049:193506:225814
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cnc4n3CCC4)cc2-c2cccc(C3(C(F)(F)F)CC3)c2)CC1
|
JPYHWAAFLLIPBJ-UHFFFAOYSA-N
|
rxn:5:229079:193506:225849
|
O=C1CCN(S(=O)(=O)c2ccc(-c3csc(C4CC4)n3)cc2-c2cnc(N3CCCCC3)cc2F)CC1
|
JERFKLMHGIOWFC-UHFFFAOYSA-N
|
rxn:4:173365:224410
|
CCOC(=O)c1ccc(-c2ccc(OCC(F)(F)F)c(C(F)(F)F)c2)cc1C(=O)OCC
|
SDIKSCXFKMNIEE-UHFFFAOYSA-N
|
rxn:4:173445:222820
|
CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)OC(C)(C)C)ccc2OCC(F)F)cc1F
|
BCZFTMIMEHYEDB-UHFFFAOYSA-N
|
rxn:4:173457:223635
|
COC(=O)c1cc(OCC(C)(C)OC)cc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1
|
OBTLXNRLULUIHH-UHFFFAOYSA-N
|
rxn:4:173596:223044
|
COc1ccc(OC)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc(C(=O)NC(C)C)c(F)c1
|
WGWPGTLUUNWUOY-UHFFFAOYSA-N
|
rxn:4:173603:224848
|
CC[C@H]1CC[C@H](c2ccc(-c3cc4oc(C)c(C(=O)OC)c4cc3OC(C)C(=O)OC)cc2)CC1
|
QDXCZVAQCRZMTI-JUUMZCOKSA-N
|
rxn:4:173654:225740
|
CCCOc1c(Cl)cc(-c2cccc(C=C3Oc4cc(OCC(=O)OC(C)C)ccc4C3=O)c2)cc1OC
|
ZZAAMFFQRQFZAK-UHFFFAOYSA-N
|
rxn:4:173656:225262
|
CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccc(C(=O)N(C)OC)cc3OC)cc1)C2=O
|
FVKZFCPNIWBGTM-UHFFFAOYSA-N
|
rxn:4:173710:222611
|
COc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1ccc(OCC(F)F)cc1OC(F)(F)F
|
PCYVFVCXZYMDMH-UHFFFAOYSA-N
|
rxn:4:173724:223506
|
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2cccc(-c3ccccc3OCCCCF)c2)CC1
|
WLUCBBJSGCPSAN-UHFFFAOYSA-N
|
rxn:4:173924:223660
|
COC(=O)c1ccc(CSC(C)=O)c(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)s2)c1
|
BXTADQZKUXZAQF-UHFFFAOYSA-N
|
rxn:4:174075:222679
|
COc1ccc(NC(=O)OC(C)(C)C)cc1-c1cc(C(=O)CC(=O)CC2CC2)ccc1F
|
PEIAPQNPXJPDOR-UHFFFAOYSA-N
|
rxn:4:174100:222447
|
COC(=O)C(C)(C(=O)OC)c1ccc(-c2c(OC)ccc3c2N=C(NC(=O)OC(C)(C)C)C3)cc1
|
JGASYLVABNTMNO-UHFFFAOYSA-N
|
rxn:4:174100:222647
|
COC(=O)C(C)(C(=O)OC)c1ccc(-c2cc(C)c(NC(=O)OC(C)(C)C)cc2C)cc1
|
FGJFAIVNSDFVRZ-UHFFFAOYSA-N
|
rxn:4:174106:223789
|
COC(=O)c1cc(O[Si](C)(C)C(C)(C)C)cc(-c2ccc(OCC3CCC3)cc2OC(F)(F)F)c1
|
BTHYFALHMXXZAU-UHFFFAOYSA-N
|
rxn:4:174406:224881
|
COC(=O)C1(c2ccc(-c3cccc(CN4CCCCCC4)c3)cc2)CC(OC)(OC)C1
|
UJWLZEZRSOUJED-UHFFFAOYSA-N
|
rxn:4:174406:224965
|
COC(=O)C1(c2ccc(-c3cccc(OCC4CCOCC4)c3)cc2)CC(OC)(OC)C1
|
SUHJQZPZXOCOLO-UHFFFAOYSA-N
|
rxn:4:174528:222639
|
COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc([C@H](C)NC(=O)OC(C)(C)C)cc1
|
DBCKNTAEQQPGOR-VWLOTQADSA-N
|
rxn:4:174658:224423
|
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(S(=O)(=O)Oc4ccc5c(c4)OC(=Cc4ccc(C(C)C)cc4)C5=O)cc3)cc2)CC1
|
WWCSKCVKRYZJJF-CCURTVBJSA-N
|
rxn:4:174987:223532
|
COC(=O)Cc1ccc(OC)c(-c2cc(F)cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
|
GBFDNTGREPPLOO-UHFFFAOYSA-N
|
rxn:4:175066:223597
|
CCOc1c(-c2ccc(OCCN3CCC4(CC3)OCCO4)c(Cl)c2)ccc(F)c1C(=O)OC
|
HIJSYKQIGVHGES-UHFFFAOYSA-N
|
rxn:4:175081:223835
|
CCOc1cc(C(=O)OC)cc(F)c1-c1cc(S(=O)(=O)N2CCC(C)CC2)c(C)cc1F
|
PSVNMIPRKYJMKW-UHFFFAOYSA-N
|
rxn:4:175143:223594
|
CCOc1cc(-c2cc(Cl)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(F)c1OCC
|
MNGSDTAGESEKQB-UHFFFAOYSA-N
|
rxn:4:175163:223671
|
CC(=O)C(Sc1ccc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1)C(C)=O
|
AALILAAMXYNAJX-UHFFFAOYSA-N
|
rxn:4:175237:223559
|
CC(=O)CC(C)Sc1ccccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C
|
AINHGKLPOPCZMN-UHFFFAOYSA-N
|
rxn:4:175340:223960
|
CCN1CCN(C(=O)c2cc(-c3ccc(OC(C)(C)C(=O)OC)c(F)c3)ccc2F)CC1
|
WZCHDABUOYVWRH-UHFFFAOYSA-N
|
rxn:4:175502:222514
|
CCOC(=O)c1ccc(C(C)C)c(-c2ccc(OC)c(S(=O)(=O)NC3CCCCC3)c2)c1
|
KHQFGUWQFUWXBP-UHFFFAOYSA-N
|
rxn:4:175808:224018
|
C#Cc1cccc(OCC2CCOCC2)c1-c1cc(F)c(F)cc1S(=O)(=O)N1CCOCC1
|
KVOOQTMUEABJBT-UHFFFAOYSA-N
|
rxn:4:176018:224608
|
COC(=O)c1cc(OCC2CC2)cc(-c2cc(OC)c(OCC3CCCCC3)cc2F)c1
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DKDUCZAVXFDYIA-UHFFFAOYSA-N
|
rxn:4:176018:224619
|
COc1cc(-c2ccc(OCCN3CCCC3)c(F)c2)c(F)cc1OCC1CCCCC1
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NHGUDWYIVFCWSI-UHFFFAOYSA-N
|
rxn:4:176269:224819
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CC(C)=CCOc1ccc2c(c1)OC(=Cc1ccc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc1)C2=O
|
SZRGMKDKNHEQGJ-UHFFFAOYSA-N
|
rxn:4:176447:223940
|
CC(C)(C)OC(=O)N1CCOc2cc(-c3cc(OC(F)(F)F)cc(C(F)(F)F)c3)ccc21
|
HYUWRHRISUVKCM-UHFFFAOYSA-N
|
rxn:4:176837:223559
|
COC(=O)c1cc(SC)ccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C
|
XAQJMWYPYUAWHV-UHFFFAOYSA-N
|
rxn:4:176876:223482
|
COC(=O)c1cc(-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)c(F)cc1OC
|
GWEDGUHMFGYPBF-UHFFFAOYSA-N
|
rxn:4:176876:223559
|
COC(=O)c1cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c(F)cc1OC
|
RQOHSCWKADLKKO-UHFFFAOYSA-N
|
rxn:4:176882:223591
|
COC(=O)c1cc(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)ccc2F)c(OC)cc1F
|
QFLMGRQIEJKZQO-UHFFFAOYSA-N
|
rxn:4:176890:223528
|
CC(=O)CC(=O)c1ccc(F)c(-c2ccc(F)c(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)c1
|
DOJTVMIVYJYYPY-UHFFFAOYSA-N
|
rxn:4:176926:223594
|
CCOc1c(F)cc(-c2cc(Cl)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1C(F)(F)F
|
DGTYDUBMXABREG-UHFFFAOYSA-N
|
rxn:4:177103:223579
|
COC(=O)C(C)c1ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3C)cc2)cc1
|
GNFJCKWJOHZDFR-UHFFFAOYSA-N
|
rxn:4:177351:223694
|
CCOc1cc(S(C)(=O)=O)ccc1-c1cc(S(=O)(=O)N2CCN(CC)CC2)c(C)cc1F
|
OHMXGLMNEAGCCZ-UHFFFAOYSA-N
|
rxn:4:177464:223636
|
COC(=O)C1OC1(C)c1cccc(-c2ccc(C3CCCN(C(=O)OC(C)(C)C)C3)cc2)c1
|
GBCNCNFUYMPHAJ-UHFFFAOYSA-N
|
rxn:4:177888:224197
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CCN1CCN(Cc2ccc(-c3ccc(S(=O)(=O)CC4CC(F)(F)C4)cc3)cc2F)CC1
|
SJZIJHPELBAGOO-UHFFFAOYSA-N
|
rxn:4:178295:225104
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CCN(CC)C(=O)c1ccc(F)c(-c2ccc(Cl)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
JWEOZMZSNBDRCI-UHFFFAOYSA-N
|
rxn:4:178296:224845
|
COC(=O)C1(c2ccc(F)c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)CCC(=O)CC1
|
IUWIHUNUUBAFAF-UHFFFAOYSA-N
|
Subsets and Splits
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:5', providing a basic filter on a specific subset of data.
Filter Molecules by ID
Retrieves all records from the train dataset where the Molecule_ID starts with 'rxn:4', providing a basic filter on a specific subset of data.