Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:4:182324:223598
|
COc1c(-c2ccc(OCCN3CCC4(CC3)OCCO4)c(F)c2)cc2c(c1C)C(=O)CCC2
|
KVTRAUNABGYNBS-UHFFFAOYSA-N
|
rxn:4:182351:223534
|
CC(C)(C)OC(=O)N1CCC(Oc2cc(-c3ccccc3C=C3COc4ccccc4C3=O)c(F)cn2)CC1
|
FLAUYMWZAYRNDE-UHFFFAOYSA-N
|
rxn:4:182359:224664
|
COC1CCC2(CC1)Oc1ccc(-c3cc(F)cc(CN4CCN(C)CC4)c3)cc1C2=O
|
DUQUMHQLGQJNPG-UHFFFAOYSA-N
|
rxn:4:182372:222772
|
CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3ccc(Cl)c(C(=O)NC4CCCC4)c3)cc1C2=O
|
LDMKOILPGVPTRE-GBWRQWNLSA-N
|
rxn:4:182372:223813
|
CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3ccc(CN4CCC5(CC4)OCCO5)c(F)c3)cc1C2=O
|
SBKFDOGAKFHNRO-XBTDCMMSSA-N
|
rxn:4:182372:223919
|
CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3ccc(C(=O)N(C)C4CCCCC4)c(Cl)c3)cc1C2=O
|
UHSRICJTXJCPGZ-CBHYQUCXSA-N
|
rxn:4:182372:224745
|
CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(C(=O)OC(C)(C)C)c(Cl)cc3F)cc1C2=O
|
YYGYDWXLYJQOGE-PJCCXEONSA-N
|
rxn:4:182376:224089
|
CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4ccc(OCCN5CCC(C)CC5)cc4)cc3C2=O)C[C@@H]1C
|
SFTGSVAIEAKQBV-ILXGQIOTSA-N
|
rxn:4:182376:225010
|
CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4ccc(F)c(CN5CCCCC5)c4)cc3C2=O)C[C@@H]1C
|
MWVWZLMDINMMIJ-BFVWLKTBSA-N
|
rxn:4:182545:223493
|
Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc(C)c(Cl)c1F
|
OMFDQOAISAPGIN-UHFFFAOYSA-N
|
rxn:4:183218:223507
|
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc3c(c2)C(F)C(C)(C)S3(=O)=O)CC1
|
VMIJEORJMUUXIK-UHFFFAOYSA-N
|
rxn:4:183234:223712
|
COc1ccc(-c2ccc3c(c2)C2(CCOC2)CC3=O)cc1C12CC3CC(CC(C3)C1)C2
|
KPEGMGYFJHDGTG-UHFFFAOYSA-N
|
rxn:4:183272:223055
|
Cc1nc(N2CCNCC2)ccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCO2
|
XSRNHWCQAIKNLA-UHFFFAOYSA-N
|
rxn:4:183274:225795
|
COc1cc(-n2cccn2)ccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2
|
MYZCEQATOHZGNL-UHFFFAOYSA-N
|
rxn:4:183379:223549
|
CC(C)c1cccc(C(C)C)c1OCc1ccc(-c2cc3c(c4c2OC(C)(C)C=C4)OC(C)(C)OC3=O)cc1
|
CYAJMOKVAQVREZ-UHFFFAOYSA-N
|
rxn:4:183483:223872
|
CCOC(=O)CC(=O)c1cc(-c2cccc(C(=O)N(CC)C3CCCCC3)c2)cc([N+](=O)[O-])c1
|
UBIWKHNWHIMXFX-UHFFFAOYSA-N
|
rxn:4:183534:224789
|
CCCOc1cc(OC(F)(F)F)cc(-c2cc(C#N)c(CC(=O)OCC)cc2C(F)(F)F)c1
|
RNWHPZNPJCEFOK-UHFFFAOYSA-N
|
rxn:4:183534:224797
|
CCCCOc1c(F)c(F)c(-c2cc(C#N)c(CC(=O)OCC)cc2C(F)(F)F)c(F)c1F
|
UYUJXCGUOCTBER-UHFFFAOYSA-N
|
rxn:4:183672:223492
|
CCN(CC)S(=O)(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(C)c2)ccc1OC(F)(F)F
|
SIHIQRUJZMFIIB-UHFFFAOYSA-N
|
rxn:4:183673:222950
|
CCN(CC)S(=O)(=O)c1ccc(-c2ccc(OC)c(S(=O)(=O)NOC)c2)cc1OC(F)(F)F
|
OJMPNZJXSRNIEH-UHFFFAOYSA-N
|
rxn:4:183700:223505
|
COc1ccc(-c2ccc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1COC(=O)c1ccc([N+](=O)[O-])cc1
|
IHGFEJPGGYWQSF-UHFFFAOYSA-N
|
rxn:4:183782:223493
|
CCN(Cc1cccc(-c2cc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2C)c1)C(=O)OC(C)(C)C
|
HKOPOAGZROPNKM-UHFFFAOYSA-N
|
rxn:4:183836:223045
|
CCN(C(=O)COc1ccc(-c2cc(C(=O)NC(C)C)ccc2F)cc1)C1CCS(=O)(=O)C1
|
SOTZZNGKSIYONG-UHFFFAOYSA-N
|
rxn:4:183862:224251
|
COC(=O)CN1CCC(COc2ccc(-c3ccc(C(=O)N4CCCC(C)C4)cc3F)cc2)CC1
|
XFMRJHOFVHITPA-UHFFFAOYSA-N
|
rxn:4:183881:223079
|
CC(C)NS(=O)(=O)c1cccc(-c2ccc(OCC3CN(C(=O)OC(C)(C)C)C3)cc2F)c1
|
DCKFAJMQRVDGRO-UHFFFAOYSA-N
|
rxn:4:183928:224420
|
Cc1cc2c(cc1-c1ccc(C(C)N(C(=O)OC(C)(C)C)C3CC3)cc1)C(C)(C)CCC2(C)C
|
CEYQZCKWCBTBLQ-UHFFFAOYSA-N
|
rxn:4:183934:225389
|
CCC(C)c1cc(-c2ccccc2CCCN2CCC(C(=O)OC)CC2)cc(C2CC2)c1
|
KGVQGNLFKVTICZ-UHFFFAOYSA-N
|
rxn:4:183957:223995
|
CN1CCN(c2cc(-c3cccc(OCC4CCN(C(=O)OC(C)(C)C)C4)c3)cc(C(F)(F)F)c2)CC1
|
WAZXPKMEQQUGSP-UHFFFAOYSA-N
|
rxn:4:183963:223018
|
Cc1cccc(OCC2CN(C(=O)OC(C)(C)C)C2)c1-c1ccc2c(c1)NC(=O)C(C)(C)O2
|
NWKNNOXDUDAGQC-UHFFFAOYSA-N
|
rxn:4:183980:224188
|
CCOc1cc(C=C2N=C(c3ccc(-c4ccc(C(=O)N(C(C)C)C(C)C)cc4Cl)cc3)OC2=O)ccc1OC(C)=O
|
KTPLIRGCJGRIDR-UHFFFAOYSA-N
|
rxn:4:183986:225009
|
Cc1cnc(OC2CCCCC2)c(-c2cc(C)c(F)c(CN(C(=O)OC(C)(C)C)C(C)C)c2)c1
|
LEYIZVUYHYRYLW-UHFFFAOYSA-N
|
rxn:4:183990:224088
|
CCOc1ccc(N(C(=O)c2cccc(-c3ccc(OCCN4CCCCCC4)cc3)c2)C2C=CS(=O)(=O)C2)cc1
|
FDNBGAUIAGOTDH-UHFFFAOYSA-N
|
rxn:4:183993:222792
|
Cc1ccc(-c2cc(NC(=O)OC(C)(C)C)ccc2F)cc1CN(C(=O)OC(C)(C)C)C1CCC1
|
ATTKMLJAKZPKRJ-UHFFFAOYSA-N
|
rxn:4:183999:224326
|
Cc1cc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCCC3)cc2F)ccc1S(=O)(=O)N1CCCCC1
|
NYZRLWLWXVWGRQ-UHFFFAOYSA-N
|
rxn:4:184010:224824
|
CCOc1ccc(-c2cc(C3OCCO3)cc(C(F)(F)F)c2)cc1S(=O)(=O)N(CC)C1CCCCC1
|
SJWDRMCVEZNVKD-UHFFFAOYSA-N
|
rxn:4:184012:223840
|
CCCOc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1-c1ccc(OC)c(S(=O)(=O)N2CCN(C)CC2)c1
|
NWNSKALRURNUME-UHFFFAOYSA-N
|
rxn:4:184015:225769
|
CC(C)(C)OC(=O)N1CCC(OCc2cccc(-c3cc(OCC4CC4)c(F)cc3F)c2)CC1
|
PXTZQIJCHSSWIY-UHFFFAOYSA-N
|
rxn:4:184042:224691
|
O=C(c1ccc(-c2ccc(Cl)c(C(=O)N3CCC(COCc4ccc(F)cc4)CC3)c2)cc1)N1CC2(COC2)C1
|
XHOJBZCYSNVFPU-UHFFFAOYSA-N
|
rxn:4:184047:223836
|
COc1ccc(CN(C(=O)c2ccc(-c3cc4c(OC)ncnc4n3C(=O)OC(C)(C)C)cc2)C2CCS(=O)(=O)C2)cc1
|
QPZQFJBHISKSED-UHFFFAOYSA-N
|
rxn:4:184055:224271
|
COc1cc(-c2cc3cccnc3n2C(=O)OC(C)(C)C)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1
|
MBESDPGZKKXYEG-UHFFFAOYSA-N
|
rxn:4:184067:225613
|
CC(C)(C)OC(=O)N(Cc1ccc(-c2ccnc(OC3CCCCC3)c2)cc1)C1CCC(F)(F)CC1
|
SRMUTACDHPZTCI-UHFFFAOYSA-N
|
rxn:4:184070:224342
|
COC(=O)C1(c2ccc(-c3cccnc3-c3ccc(C(F)(F)F)cc3)cc2C)CCN(C(=O)OC(C)(C)C)C1
|
FVFGJQOJFFXDKG-UHFFFAOYSA-N
|
rxn:4:184078:222447
|
CCOC(=O)c1c(-c2cc(F)cc(-c3c(OC)ccc4c3N=C(NC(=O)OC(C)(C)C)C4)c2)c(-c2ccc(Cl)cc2)n(CC)c1C
|
VZHMKOIIBCTLKT-UHFFFAOYSA-N
|
rxn:4:184099:225702
|
COC(=O)n1c(-c2ccc(C(C)N(C(=O)OC(C)(C)C)C3CCC(C)(C)CC3)cc2)cc2ccccc21
|
XGJLEGQUEBTYDR-UHFFFAOYSA-N
|
rxn:4:184158:225110
|
CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccc(OC(=O)OC(C)(C)C)cc3)cc1)C2=O
|
CENGWASNVDBOEV-UHFFFAOYSA-N
|
rxn:4:184165:222746
|
CC(=O)Oc1c(-c2ccc(CNC(=O)OC(C)(C)C)cc2)cc(N(C(C)=O)S(=O)(=O)c2ccc(Cl)cc2)c2ccccc12
|
LXMUAJBLVMORJZ-UHFFFAOYSA-N
|
rxn:4:184177:222834
|
CCC(CC)NC(=O)c1ccc(-c2cc(OCC3CN(C(=O)OC(C)(C)C)C3)cc3ccccc23)cc1
|
YOCPHTOXTASXRQ-UHFFFAOYSA-N
|
rxn:4:184177:225389
|
CCC(C)c1cc(-c2cc(OCC3CN(C(=O)OC(C)(C)C)C3)cc3ccccc23)cc(C2CC2)c1
|
LIWWNXKTLHAYLN-UHFFFAOYSA-N
|
rxn:4:184181:222912
|
CC(C)CNS(=O)(=O)c1ccc(-c2ccc(CN(C(=O)OC(C)(C)C)C(C)C)c3ccccc23)cc1
|
HATWEFXGJKMXLZ-UHFFFAOYSA-N
|
rxn:4:184189:227076
|
CCC(C)c1ccc(F)c(-c2ccc3c(CC(=O)N4CCC(C(=O)OC)CC4)c(OC)ccc3c2)c1
|
UCYQUSYQRMCHMH-UHFFFAOYSA-N
|
rxn:4:184199:223031
|
CCNC(=O)c1ccc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCOC3)c3ccccc23)c(OC)c1
|
CYJRSTWANYTVPP-UHFFFAOYSA-N
|
rxn:4:184202:223570
|
CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(-c3cc(OCc4ccccc4)c4c(c3F)CCN(C(=O)OC(C)(C)C)C4=O)c(F)ncc21
|
COUYMYICRBLGLK-UHFFFAOYSA-N
|
rxn:4:184207:224283
|
CC(=O)c1c(C)oc2ccc(N(C(=O)c3ccccc3Cl)S(=O)(=O)c3ccc(-c4cnc(OC(C)(C)C)nc4OC(C)(C)C)cc3)cc12
|
JCXAEBQUGACYDJ-UHFFFAOYSA-N
|
rxn:4:184208:223923
|
CN(C(=O)c1cc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCCC3)c3ccccc23)ccc1F)C1CCCCC1
|
XWIDDRXHGOKIPO-UHFFFAOYSA-N
|
rxn:4:184211:223645
|
CCOC(=O)C1CCCN(C(=O)c2cccc(-c3ccc(-c4cc(C(=O)OC(C)C(=O)c5ccccc5)c5cccc(C)c5n4)cc3)c2)C1
|
PVJNIULARZAUKG-UHFFFAOYSA-N
|
rxn:4:184245:224756
|
Cc1ccc2oc3c(c(=O)c2c1)C(c1ccc(-c2cc(F)ccc2C(=O)N2CCOCC2)cc1)N(CCCOC(C)C)C3=O
|
VAIRSWLEKVBSRI-UHFFFAOYSA-N
|
rxn:4:184298:224280
|
CC(C)(C)OC(=O)N1CCc2sc(-c3cccc(OCCC(F)(F)F)c3[N+](=O)[O-])cc2C1
|
JYWKNCWEGDJEGM-UHFFFAOYSA-N
|
rxn:4:184336:222511
|
COC(=O)CC(C#N)c1ccc(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)cc1
|
BSEPMUHQAPYGMM-UHFFFAOYSA-N
|
rxn:4:184372:223598
|
CCOC(=O)Cc1cc(-c2ccc(OCCN3CCC4(CC3)OCCO4)c(F)c2)cc(F)c1C#N
|
CNIYNIWTYDCHHY-UHFFFAOYSA-N
|
rxn:4:184409:223640
|
CCOC12C(=O)c3cc(F)cc(-c4ccc(C#N)c(C(F)F)c4CC(=O)OC)c3C(=O)C1C2(C)C
|
JWEXWNCKCUJEAZ-UHFFFAOYSA-N
|
rxn:4:184453:222573
|
COC(=O)Cc1ccc(C#N)c(-c2cc(F)cc(C(=O)NCC3CCCCC3)c2)c1C(F)(F)F
|
OYHNRRDTIIVXPE-UHFFFAOYSA-N
|
rxn:4:184477:224794
|
CCOC(=O)c1cc(C#N)c(C(F)(F)F)cc1-c1cc(S(=O)(=O)N(CC)CC)ccc1F
|
QEWVLLHBJWMRSR-UHFFFAOYSA-N
|
rxn:4:184567:223941
|
CCOC(=O)c1ccc(C#N)c(-c2ccc3c(c2)CC(=O)N3C(=O)OC(C)(C)C)c1OC
|
LHDRUYNIDOBWLU-UHFFFAOYSA-N
|
rxn:4:184602:223637
|
CC(C)(C)OC(=O)N1CCCC(c2ccccc2-c2cncc(OCCCS(C)(=O)=O)c2)C1
|
YQNSHWVAJNDAOE-UHFFFAOYSA-N
|
rxn:4:184658:223848
|
CCCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)OCC)c(OC)nc3OC)cc2)CC1
|
BBAXVQIKAKYJOR-MXVIHJGJSA-N
|
rxn:4:184679:223537
|
CCN(Cc1ccc(-c2cc3cc(OC(F)(F)F)ccc3n2C(=O)OC(C)(C)C)c(Cl)c1)CC(F)(F)F
|
LZWZCZOUISJULF-UHFFFAOYSA-N
|
rxn:4:184710:222466
|
CCOC(=O)C(C)(C)Sc1ccncc1-c1cc(C2CCCCC2)nc(C2CCNCC2)c1
|
UQVVANJYEVCLIC-UHFFFAOYSA-N
|
rxn:4:184871:222628
|
CCSc1ncc(-c2cc(C3CCC3)nc(C3CCCNC3)c2)cc1C(=O)OC(C)(C)C
|
YHSCSXTUIAXQKL-UHFFFAOYSA-N
|
rxn:4:184887:223767
|
CC(C)(C)OC(=O)n1c(-c2ccc(OCC(F)(F)F)c(C(=O)N3CCCC3)c2)cc2ccc(C#N)cc21
|
PSUKJCNHBSAHEE-UHFFFAOYSA-N
|
rxn:4:184907:223774
|
COc1cccc2c1cc(-c1ccccc1C(=O)N(C)C(=O)OC(C)(C)C)n2C(=O)OC(C)(C)C
|
ATFMJAXWFLFOEW-UHFFFAOYSA-N
|
rxn:4:184923:223682
|
O=C(c1ccc(-c2c(C(F)(F)F)ccc3c2cnn3C2CCCCO2)cc1OCC1CC1)N1CCC1(F)F
|
XODXPQKLDBOHRN-UHFFFAOYSA-N
|
rxn:4:184954:224598
|
COc1cc(N2CCC(C)CC2)ccc1-c1cc(Cl)ccc1OCCCN1CCOCC1
|
WEZQIOKUNCEFQI-UHFFFAOYSA-N
|
rxn:4:184962:225113
|
CC(C)CS(=O)(=O)C1CN(C(=O)c2ccc(-c3cccc(C(=O)OOC(C)(C)C)c3)o2)C1
|
LMNYRSSNVLPJBV-UHFFFAOYSA-N
|
rxn:4:184988:223681
|
CC(=O)c1cc(-c2cc3cc([N+](=O)[O-])ccc3n2C(=O)OC(C)(C)C)ccc1OCCN1CCCC1
|
HWFKLBUQDIURJM-UHFFFAOYSA-N
|
rxn:4:185012:222624
|
CC(C)Cc1cc(-c2cccc(C(=O)N3CC(S(=O)(=O)Cc4ccco4)C3)c2)cc(C2CCNCC2)n1
|
ZOETVWMHQHINRC-UHFFFAOYSA-N
|
rxn:4:185028:222945
|
CC(C)NS(=O)(=O)c1ccc(-c2ccccc2SC2CN(C(=O)OC(C)(C)C)C2)cc1F
|
XNKBTRYUYAOAIK-UHFFFAOYSA-N
|
rxn:4:185080:222815
|
CC(C)C(=O)NS(=O)(=O)c1ccc(-c2cccc(C(C)N(C)C(=O)OC(C)(C)C)c2)cc1
|
UXNGPJGLNQIKQN-UHFFFAOYSA-N
|
rxn:4:185092:224423
|
CCC[C@H]1CC[C@H](c2ccc(-c3cccc(OCCN4CCC(OC)CC4)c3)cc2)CC1
|
FAOYRQJUMBORNO-RQNOJGIXSA-N
|
rxn:4:185097:224061
|
CCCC1CCC(c2ccc(-c3cc(Cl)cc(F)c3OCCN3CCC(OC)CC3)c(F)c2)CC1
|
PFEXYBBXUOAADK-UHFFFAOYSA-N
|
rxn:4:185111:224128
|
COC(=O)C1CCN(C(=O)Cc2ccc(F)cc2-c2ccc(C(=O)N(C)C3CCCCC3)cc2)CC1
|
LMLBBMSKUSQJLA-UHFFFAOYSA-N
|
rxn:4:185121:225283
|
CCC(C)c1cc(-c2ccc(OCc3ccc(C=C4SC(=S)N(CC)C4=O)o3)cc2)cnc1C(F)(F)F
|
HSRRPCDWYZDKHL-UHFFFAOYSA-N
|
rxn:4:185140:224171
|
COC(=O)C1CCCN(CCc2ccc(F)c(-c3ccc(OCCCN4CCCC4)c(F)c3)c2)C1
|
CEFVHWSWCAKRTD-UHFFFAOYSA-N
|
rxn:4:185140:225181
|
COC(=O)C1CCCN(CCc2ccc(F)c(-c3cccc(CN4CCOCC4)c3F)c2)C1
|
LIQPSRSXAZWWSF-UHFFFAOYSA-N
|
rxn:4:185144:224349
|
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccc(N4CCCCC4)c(C(F)(F)F)c3)cc2)CC1
|
UWGNDAKKGUEBKZ-UHFFFAOYSA-N
|
rxn:4:185166:224603
|
CC(C)(C)OC(=O)N1CC(c2ccc(C(F)(F)F)c(-c3cccc4c3cnn4C3CCCCO3)c2)C1
|
DNAYIIVQCOGTNT-UHFFFAOYSA-N
|
rxn:4:185180:224950
|
COc1ccc(-c2ccc(CN(C(=O)c3ccccc3F)C3CCS(=O)(=O)C3)o2)c(CN2CCCC2)c1
|
LFPSXBSJIQNYIV-UHFFFAOYSA-N
|
rxn:4:185190:222871
|
CC(C)CNC(=O)c1ccc(-c2ccc(OCCCN3CCC(C)CC3)c(F)c2)cc1Cl
|
QATGDJGBSTWKKR-UHFFFAOYSA-N
|
rxn:4:185210:224612
|
CCOc1cccc(-c2ccc(OCCN3CCOCC3)cc2)c1CN1CCCC(C(F)(F)F)C1
|
QBDZIVZCEHZITK-UHFFFAOYSA-N
|
rxn:4:185236:225899
|
COc1cc(C=C2N=C(c3ccc(-c4cc(C)nn4C(=O)OC(C)(C)C)cc3)OC2=O)cc(Cl)c1OC(C)=O
|
CRHCROOIJOAIGZ-UHFFFAOYSA-N
|
rxn:4:185261:222943
|
CCN(C(=O)c1cc(OC)ccc1-c1ccc(F)c(S(=O)(=O)NC2CC2)c1)C1CCCCC1
|
OCCLWAZRZJKTSY-UHFFFAOYSA-N
|
rxn:4:185261:225126
|
CCN(C(=O)c1cc(OC)ccc1-c1cc(F)ccc1OCC1CCCO1)C1CCCCC1
|
NDIDXHFQHNOQJS-UHFFFAOYSA-N
|
rxn:4:185271:229152
|
Cn1ncc(C#N)c1-c1ccc(C2(C(F)(F)F)CCN(C(=O)OC(C)(C)C)C2)c(Cl)c1
|
NCODITJBLZYXAS-UHFFFAOYSA-N
|
rxn:4:185285:223788
|
CC(C)(C)OC(=O)N1CC(Oc2ccc(-c3ccc(C(=O)N(Cc4ccc(Cl)cc4)C4CCS(=O)(=O)C4)cc3)cc2)C1
|
NYKNPCGSAOKYMZ-UHFFFAOYSA-N
|
rxn:4:185346:223933
|
CC(C)(C)OC(=O)n1c(-c2cccnc2C#CC(C)(C)O[Si](C)(C)C(C)(C)C)cc2cc(F)ccc21
|
KJDPDTRHSCRKLY-UHFFFAOYSA-N
|
rxn:4:185398:224828
|
CCOc1cc(OC(F)(F)F)cc(-c2cccc(C=C3C(=O)N(c4cccc(OC)c4)C(C)=C3C(=O)OC)c2)c1F
|
LSSQMSLFSXISAK-UHFFFAOYSA-N
|
rxn:4:185406:226061
|
COc1cc(-c2cc(C(C)C)cc(C3CC3)c2)cc(C2CCN(C(=O)OC(C)(C)C)CC2)c1
|
WIOXIMFFVOLRFB-UHFFFAOYSA-N
|
rxn:4:185467:224015
|
CCOC(=O)c1c(-c2cc(S(=O)(=O)N3CCOCC3)c(C)cc2F)c2ccccc2n1CC1CC1
|
BMNFDHXSALPUPI-UHFFFAOYSA-N
|
rxn:4:185468:224254
|
CC1CCCN(C(=O)c2cc(-c3cc(OC(F)(F)F)cc4ccn(C(=O)OC(C)(C)C)c34)ccc2F)C1
|
CNUKUFUQQRFDNN-UHFFFAOYSA-N
|
rxn:4:185490:223812
|
CCOC(=O)c1cc2cc(-c3cc(F)cc(CN4CCC5(CC4)OCCO5)c3)ccc2n1CC(C)C
|
SBGKGBDMHLGYGQ-UHFFFAOYSA-N
|
rxn:4:185509:223559
|
COC(=O)c1cc2c(cc1-c1ccc3c(c1)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)CCN2C(=O)OC(C)(C)C
|
GKJMDVQVXLNMDT-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.