Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 19
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:5:178295:226603:228177
|
COCc1ccc(F)cc1-c1ccc(-c2cc(C(=O)OC)cc(F)c2C)c(C2(C(=O)OC)CCC(=O)CC2)c1
|
LCQLQYCREGJVPW-UHFFFAOYSA-N
|
rxn:5:178295:226910:227933
|
CCc1ccc(OC)cc1-c1ccc(-c2ccc(C(C)(C)CC)cc2)c(C2(C(=O)OC)CCC(=O)CC2)c1
|
KIYMTUXEBMLEAY-UHFFFAOYSA-N
|
rxn:5:178295:226911:227828
|
CCc1cc(C)cc(CC)c1-c1ccc(-c2cccc(C3CC3)c2C)cc1C1(C(=O)OC)CCC(=O)CC1
|
HMYGLSMWIMXEPZ-UHFFFAOYSA-N
|
rxn:5:178295:226915:227311
|
CCC(C)c1cc(F)c(-c2ccc(-c3ccc(C4CCCC4)cc3)c(C3(C(=O)OC)CCC(=O)CC3)c2)cn1
|
VEJCRSOKMVZCPX-UHFFFAOYSA-N
|
rxn:5:178295:226917:227821
|
CCc1c(C)cc(C)cc1-c1ccc(-c2cc(C)cc(C(C)(C)C)c2)c(C2(C(=O)OC)CCC(=O)CC2)c1
|
NIBBSIGWBQUDNH-UHFFFAOYSA-N
|
rxn:5:178295:226921:227932
|
COCc1ccc(C)c(-c2ccc(-c3cc(C4CC4)c(C)cc3C)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1
|
BVDZITLCCOLYMZ-UHFFFAOYSA-N
|
rxn:5:178295:227045:227939
|
COC(=O)C1(c2cc(-c3ccccc3C(C)OC)ccc2-c2cccc(SC(C)(C)C)c2)CCC(=O)CC1
|
BEHFPKCJTUFHSN-UHFFFAOYSA-N
|
rxn:5:178295:227052:227906
|
CCC(C)c1ncccc1-c1ccc(-c2ccc(SC(C)(C)C)cc2)c(C2(C(=O)OC)CCC(=O)CC2)c1
|
XBUVNKOAXOSYOR-UHFFFAOYSA-N
|
rxn:5:178295:227071:228173
|
CCOc1cc(F)ccc1-c1ccc(-c2c(C)cc(COC)cc2C)c(C2(C(=O)OC)CCC(=O)CC2)c1
|
JUQDWCYWBJJPCP-UHFFFAOYSA-N
|
rxn:5:178295:227079:228567
|
CCC(C)c1sccc1-c1ccc(-c2cc(CC(C)C)ccc2F)c(C2(C(=O)OC)CCC(=O)CC2)c1
|
HRDWYSMKUWIARA-UHFFFAOYSA-N
|
rxn:5:178295:227142:225498
|
COC(=O)C1(c2cc(-c3cc(C4CCCCC4)ccc3F)ccc2-c2cc3cc(OC)ccc3s2)CCC(=O)CC1
|
QJZVRAPSZCPHPI-UHFFFAOYSA-N
|
rxn:5:178295:227353:228400
|
COC(=O)C1(c2cc(-c3ccc(F)c(F)c3OC)ccc2-c2c(C)cc(OC)cc2OC)CCC(=O)CC1
|
JQQNKQYHNLGUQO-UHFFFAOYSA-N
|
rxn:5:178295:227522:228179
|
COCc1cc(F)cc(-c2ccc(-c3ccc(C(=O)OC)nc3C)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1
|
LBTZLLUQTLVVQU-UHFFFAOYSA-N
|
rxn:5:178295:227540:227912
|
COC(=O)C1(c2cc(-c3ccc(C(C)OC)cc3)ccc2-c2cc(SC)cc(F)c2OC)CCC(=O)CC1
|
YAPWTFBCXNDWKO-UHFFFAOYSA-N
|
rxn:5:178295:227568:228344
|
COC(=O)C1(c2cc(-c3ccc(SC(F)F)cc3)ccc2-c2c(F)cc(OC)cc2OC)CCC(=O)CC1
|
YCICIHPALRQOLL-UHFFFAOYSA-N
|
rxn:5:178295:227701:228189
|
CCSc1ccc(F)c(-c2ccc(-c3cc(C(=O)OC)ncc3F)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1
|
KVINJAYJPUUGIT-UHFFFAOYSA-N
|
rxn:5:178295:227705:227939
|
COC(=O)C1(c2cc(-c3ccccc3C(C)OC)ccc2-c2cnc(C(F)F)cc2OC)CCC(=O)CC1
|
IUNHFHLESAAJKJ-UHFFFAOYSA-N
|
rxn:5:178295:227810:226946
|
CCC(C)c1ccc(-c2ccc(-c3ccc4c(c3)CCN(C)C4)cc2C2(C(=O)OC)CCC(=O)CC2)cc1
|
DULBPEOYDNZXNB-UHFFFAOYSA-N
|
rxn:5:178295:227812:227309
|
CCC(C)c1cc(-c2ccc(-c3cccc(CC(C)C)c3)c(C3(C(=O)OC)CCC(=O)CC3)c2)cc(F)n1
|
FCMLLNYZOCFVIQ-UHFFFAOYSA-N
|
rxn:5:178295:227823:228195
|
COC(=O)C1(c2cc(-c3cn(C(C)(C)C)nc3C)ccc2-c2ccccc2C(C)(C)C)CCC(=O)CC1
|
UNTVUHVGCNNUPW-UHFFFAOYSA-N
|
rxn:5:178295:227831:227290
|
CCc1c(C)cc(-c2ccc(-c3cccc(C(=O)N(C)C)c3)cc2C2(C(=O)OC)CCC(=O)CC2)cc1C
|
LPIJDFUDXBPQHV-UHFFFAOYSA-N
|
rxn:5:178295:228003:226084
|
COC(=O)C1(c2cc(-c3ccc4c(c3)C(=O)CCCC4)ccc2-c2c(C)cc(SC)cc2C)CCC(=O)CC1
|
RJJKMFWUNAMNQK-UHFFFAOYSA-N
|
rxn:5:178295:228156:223269
|
COC(=O)C1(c2cc(-c3ccc(NC(C)=O)c(F)c3)ccc2-c2cc(OC)ccc2OC)CCC(=O)CC1
|
ACZJKLUHFBDKPE-UHFFFAOYSA-N
|
rxn:5:178295:228181:227562
|
COCc1cc(F)ccc1-c1ccc(-c2c(F)ccc(OC)c2OC)cc1C1(C(=O)OC)CCC(=O)CC1
|
UAZSMPTXRVPPTD-UHFFFAOYSA-N
|
rxn:5:178295:228388:227051
|
CCC(=O)c1ccc(-c2ccc(-c3cc(C(F)F)ncc3C)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(C)c1
|
CCNISPXOPYHCCL-UHFFFAOYSA-N
|
rxn:5:178295:228396:227568
|
COC(=O)C1(c2cc(-c3c(F)cc(OC)cc3OC)ccc2-c2c(F)cc(OC)cc2F)CCC(=O)CC1
|
YFDDSWJTAUXGKZ-UHFFFAOYSA-N
|
rxn:5:178295:228435:227591
|
COC(=O)C1(c2cc(-c3ccc(C(F)F)cc3OC)ccc2-c2c(SC)ccc(F)c2F)CCC(=O)CC1
|
XQGHXCWFNKEBEH-UHFFFAOYSA-N
|
rxn:5:178295:228467:228146
|
CCc1cncc(-c2ccc(-c3cc(C(=O)OC)sc3F)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1OC
|
KJNJDPRIVWRBCE-UHFFFAOYSA-N
|
rxn:5:178295:228562:227103
|
CCC(C)c1csc(-c2ccc(-c3sccc3C3CCCCC3)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
DIPAAFPKAQAZRA-UHFFFAOYSA-N
|
rxn:5:178295:229168:226059
|
COC(=O)C1(c2cc(-c3ccc(C(C)C)cc3C(C)C)ccc2-c2sc(C)nc2OC)CCC(=O)CC1
|
RCEZGNBZSYBOKX-UHFFFAOYSA-N
|
rxn:5:178353:223002:226181
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3ccc(C4CCNCC4)cc3F)cc2C)ccc1-c1ccc(C2=CCCCC2)nc1
|
RVVVSMMGQWKEFG-UHFFFAOYSA-N
|
rxn:5:178353:223062:227403
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3cnc(C4CCNCC4)cc3F)cc2C)ccc1-c1ccc(N2CCCCC2)s1
|
NCKWTWAZAKZLLH-UHFFFAOYSA-N
|
rxn:5:178353:225674:226321
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3cnc(C4CCCCC4)cc3F)cc2C)ccc1-c1ccc(SC2CCCC2)nc1
|
HWKGXBYSVREVDC-UHFFFAOYSA-N
|
rxn:5:178353:225674:226323
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3cnc(C4CCCCC4)cc3F)cc2C)ccc1-c1ccc(OC2CCCC2)nc1
|
FAMLHUHBNZVPLT-UHFFFAOYSA-N
|
rxn:5:178353:225833:225636
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3ccnc(N4CCCCC4)c3F)cc2C)ccc1-c1ccnc(N2CCC(C)CC2)c1
|
YIHXIUVXBICAQG-UHFFFAOYSA-N
|
rxn:5:178353:226438:225597
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3cnc(C4CCCC4)cc3F)cc2C)ccc1-c1ccc(OC2CCCCC2)nc1
|
UWBQBDOWDKYBCW-UHFFFAOYSA-N
|
rxn:5:178467:222957:228292
|
CCOC(=O)C1=Cc2cc(-c3ccnc4c3OCCO4)cc(-c3cc(C)cc(C4CCCNC4)c3)c2OC1
|
IHQHIRCXJKHWHI-UHFFFAOYSA-N
|
rxn:5:178467:223016:223058
|
CCOC(=O)C1=Cc2cc(-c3cc(F)nc(C4CCCNC4)c3)cc(-c3cc(C(=O)OC)c4cc[nH]c4c3)c2OC1
|
YZJLDMABSXHIMQ-UHFFFAOYSA-N
|
rxn:5:178467:225456:223281
|
CCOC(=O)C1=Cc2cc(-c3ccc(C4(O)COC4)nc3)cc(-c3ccc(C4CCN(C)CC4)cc3)c2OC1
|
MYHQXRWUUVCBSH-UHFFFAOYSA-N
|
rxn:5:178467:225602:223140
|
CCOC(=O)C1=Cc2cc(-c3ccnc(C4CCCNC4)c3)cc(-c3cc(C4(C#N)CCC4)ccc3F)c2OC1
|
IWPGJSXSPLXMBL-UHFFFAOYSA-N
|
rxn:5:178467:225834:225632
|
CCOC(=O)C1=Cc2cc(-c3cccc(N4CCN(C)CC4)c3)cc(-c3cc(N4CCCCC4)ncc3F)c2OC1
|
QIKBSKAWOXDIQT-UHFFFAOYSA-N
|
rxn:5:178467:226588:227711
|
CCOC(=O)C1=Cc2cc(-c3ccc(F)c(OC(F)F)c3)cc(-c3cc(OC4CCC4)ncc3F)c2OC1
|
DWJYMQHZTFNNIY-UHFFFAOYSA-N
|
rxn:5:178467:226664:225637
|
CCOC(=O)C1=Cc2cc(-c3ccccc3N3CCN(C)CC3)cc(-c3cc(N4CCCC4)ncc3F)c2OC1
|
BJCJHOFGKQGPFI-UHFFFAOYSA-N
|
rxn:5:179418:225805:225623
|
CC(c1ccc(-c2cc(CS(C)(=O)=O)ccc2-c2cccc(OC3CCOCC3)c2)s1)N1CCOCC1
|
ZEWJINQQSJNTNR-UHFFFAOYSA-N
|
rxn:5:180021:225636:227803
|
COc1c(-c2ccnc(N3CCC(C)CC3)c2)cc(C2OCCO2)cc1-c1ccnn1S(=O)(=O)N(C)C
|
ALCJAWBQQQVRQF-UHFFFAOYSA-N
|
rxn:5:180022:223062:223148
|
COc1c(-c2ccccc2C2CNCCO2)ccc(-c2cnc(C3CCNCC3)cc2F)c1C1OCCO1
|
PVRXRIUAHWYDHL-UHFFFAOYSA-N
|
rxn:5:180022:223135:225833
|
COc1c(-c2ccnc(N3CCCCC3)c2F)ccc(-c2cccnc2C2CCCNC2)c1C1OCCO1
|
ZQLSUMFOUPHLJN-UHFFFAOYSA-N
|
rxn:5:180022:225881:225677
|
COc1c(-c2ccc(C3CCCCC3)nc2F)ccc(-c2ccc(C3CCOCC3)nc2F)c1C1OCCO1
|
YYIFHMLMORRIIC-UHFFFAOYSA-N
|
rxn:5:180022:226069:223063
|
COc1c(-c2cc(F)nc(C3CCNCC3)c2)ccc(-c2cccc(C3CCCCC3)c2)c1C1OCCO1
|
PCRHQJIQRCVOCA-UHFFFAOYSA-N
|
rxn:5:180022:226374:225452
|
COc1c(-c2ccc(OC3C=CCCC3)cc2)ccc(-c2cncnc2C2CCCCC2)c1C1OCCO1
|
MBNSARGFGNSHHG-UHFFFAOYSA-N
|
rxn:5:180097:222989:225986
|
Cc1cc(N2CCNCC2)ccc1-c1cc(OC2CCCC2)cc(-c2ccccc2N2CCCS2(=O)=O)c1
|
XRPZPVYLGZCEHT-UHFFFAOYSA-N
|
rxn:5:180267:225937:222405
|
CSc1cc(C(C)(C)C)cc(-c2cc(C(F)(F)F)ncc2C(C)C)c1-c1cccc(C2NC(=O)NC2=O)c1
|
AMYPLNWKRXZSCH-UHFFFAOYSA-N
|
rxn:5:180421:223063:226686
|
Cc1cnn(C2CCCCO2)c1-c1ccc(CC2CCCCC2)cc1-c1cc(F)nc(C2CCNCC2)c1
|
JJWDFUYDRHELQQ-UHFFFAOYSA-N
|
rxn:5:180602:226190:226035
|
COC(=O)C1Cc2cc(-c3c(OC)ccc(C(F)(F)F)c3F)cc(-c3ccc(C4CCCC4)cc3F)c2O1
|
CBGWIKFLQLBVOR-UHFFFAOYSA-N
|
rxn:5:180662:222989:226973
|
COC(=O)C1=Cc2cc(-c3ccc4c(c3)C(C)(C)CO4)cc(-c3ccc(N4CCNCC4)cc3C)c2OC1
|
PYFAYSMJSKVJDR-UHFFFAOYSA-N
|
rxn:5:180662:223065:227686
|
COC(=O)C1=Cc2cc(-c3ccc(OC)c([N+](=O)[O-])c3)cc(-c3ccc(N4CCNCC4)cc3F)c2OC1
|
VACRQIMLKZQBEJ-UHFFFAOYSA-N
|
rxn:5:180662:225499:227371
|
COC(=O)C1=Cc2cc(-c3ccc(C)c(OC)c3OC)cc(-c3ccc(C4CCCCC4)cc3F)c2OC1
|
UQWZFVRSOSSNKU-UHFFFAOYSA-N
|
rxn:5:180662:225881:227506
|
COC(=O)C1=Cc2cc(-c3cccc(/C=C/[N+](=O)[O-])c3)cc(-c3ccc(C4CCOCC4)nc3F)c2OC1
|
HVCIMJJIGVDRRV-JXMROGBWSA-N
|
rxn:5:180662:226179:226189
|
COC(=O)C1=Cc2cc(-c3ccc(C4CCCC4)c(F)c3)cc(-c3cncc(C4CCCCC4)c3)c2OC1
|
RKRFGZQDWMTAAB-UHFFFAOYSA-N
|
rxn:5:180662:226661:226744
|
CCc1cc(-c2cc3c(c(-c4cc(N5CCN(C)CC5)cs4)c2)OCC(C(=O)OC)=C3)cnc1C(F)(F)F
|
QLJRWXYTXQIACT-UHFFFAOYSA-N
|
rxn:5:181624:223001:225832
|
Cc1nn(C2CCCCO2)c(C)c1-c1cc(-c2cc(C3CCCNC3)ccc2F)ccc1C1OCCO1
|
PHBOSNFYXVZXHS-UHFFFAOYSA-N
|
rxn:5:181906:225832:226440
|
Cc1ccc(-c2c(C)nn(C3CCCCO3)c2C)c(C2OCCO2)c1-c1cc(F)nc(C2CCCC2)c1
|
WMUNOTIZNOIVFJ-UHFFFAOYSA-N
|
rxn:5:181907:225832:226183
|
Cc1cc(-c2c(C)nn(C3CCCCO3)c2C)c(-c2cnccc2C2CCCCC2)c(C2OCCO2)c1
|
ZSHIGENJKCTVKY-UHFFFAOYSA-N
|
rxn:5:181908:223142:225832
|
Cc1cc(-c2ccc(C3CCCNC3)nc2)c(-c2c(C)nn(C3CCCCO3)c2C)cc1C1OCCO1
|
ZODHQMUUYFCNQI-UHFFFAOYSA-N
|
rxn:5:181908:225655:222957
|
Cc1cc(-c2cc(C3OCCO3)c(C)cc2-c2cncc(N3CCC(C)CC3)c2)cc(C2CCCNC2)c1
|
DRQSJKXJWIATHG-UHFFFAOYSA-N
|
rxn:5:182010:222996:222988
|
Cc1cc(-c2ccc(C3CCOCC3)c(-c3ccc(F)cc3C3CCCNC3)c2)cc(C2CCNCC2)n1
|
OQNAULGCNZVMSI-UHFFFAOYSA-N
|
rxn:5:182012:223142:225832
|
Cc1nn(C2CCCCO2)c(C)c1-c1ccc(-c2ccc(C3CCCNC3)nc2)cc1C1CCCOC1
|
IVAMRPBDTDVDCI-UHFFFAOYSA-N
|
rxn:5:182012:225684:222958
|
Cc1ccc(-c2ccc(-c3ccc(C4CCOCC4)nc3C)cc2C2CCCOC2)cc1C1CCNCC1
|
MCBRTWUHPRUJHT-UHFFFAOYSA-N
|
rxn:5:182012:225832:225633
|
Cc1nn(C2CCCCO2)c(C)c1-c1ccc(-c2ccc(N3CCCCCC3)nc2)c(C2CCCOC2)c1
|
XWCHNWQLWMNIPE-UHFFFAOYSA-N
|
rxn:5:183189:222956:222957
|
Cc1cc(-c2cc3c(c(-c4ccc(C)cc4C4CCCNC4)c2)OC(C)(C)OC3)cc(C2CCCNC2)c1
|
UYLXYGWVAVXHBM-UHFFFAOYSA-N
|
rxn:5:183189:222960:223061
|
Cc1cc(-c2cc(-c3cc(C4CCNCC4)ncc3F)cc3c2OC(C)(C)OC3)cc(C2CCNCC2)c1
|
FLHNISVYBNXIDP-UHFFFAOYSA-N
|
rxn:5:183189:222988:223004
|
Cc1cc(-c2cc(-c3ccc(C4CCNCC4)c(F)c3)cc3c2OC(C)(C)OC3)cc(C2CCNCC2)n1
|
JDZMHKNPNXVSSK-UHFFFAOYSA-N
|
rxn:5:183189:222996:226652
|
Cc1cc(-c2cc3c(c(-c4ccc(F)cc4C4CCCNC4)c2)OC(C)(C)OC3)n(C2CCCCO2)n1
|
LYLHUJRYWFTNCZ-UHFFFAOYSA-N
|
rxn:5:183189:225607:222956
|
Cc1ccc(-c2cc3c(c(-c4ccc(C(C)N5CCCCC5)s4)c2)OC(C)(C)OC3)c(C2CCCNC2)c1
|
WNPKOXIOEFITHS-UHFFFAOYSA-N
|
rxn:5:183227:223056:225985
|
CC1(C)CCOc2c(-c3cccc(N4CCCS4(=O)=O)c3)cc(-c3ccc(N4CCC(O)CC4)nc3)cc21
|
ZBIUXIGLBPSLJY-UHFFFAOYSA-N
|
rxn:5:188461:223064:222958
|
COC(=O)c1cc([N+](=O)[O-])cc(-c2ccc(C3CCNCC3)nc2F)c1-c1ccc(C)c(C2CCNCC2)c1
|
XHUSVESCWBCDRK-UHFFFAOYSA-N
|
rxn:5:188597:225515:222958
|
CCOc1ccc(-c2cccc3c2OCC(C)(C)CO3)c([N+](=O)[O-])c1-c1ccc(C)c(C2CCNCC2)c1
|
RGQVNWXFUBZRRT-UHFFFAOYSA-N
|
rxn:5:188597:225632:225634
|
CCOc1ccc(-c2cccc(N3CCN(C)CC3)c2)c([N+](=O)[O-])c1-c1cnc(N2CCCCC2)c(C)c1
|
MGLPMFIMOMGAGW-UHFFFAOYSA-N
|
rxn:5:188597:225849:225634
|
CCOc1ccc(-c2cnc(N3CCCCC3)cc2F)c([N+](=O)[O-])c1-c1cnc(N2CCCCC2)c(C)c1
|
KTDQGZOYXBSVMU-UHFFFAOYSA-N
|
rxn:5:189207:227491:227458
|
CN1CCOc2cc(-c3ccc(-c4cnc(OC5CCC5)nc4)cc3C(=O)ON3C(=O)CCC3=O)cnc21
|
WSHJQAQXCASTGJ-UHFFFAOYSA-N
|
rxn:5:189207:228308:226366
|
CCOc1ncc(-c2ccc(-c3ccnc(N4CCCCC4)c3)c(C(=O)ON3C(=O)CCC3=O)c2)c(C)n1
|
NNXOQQVIMWYZCM-UHFFFAOYSA-N
|
rxn:5:189208:225605:227206
|
Cc1cnc(OC2CCCC2)c(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(-c3ccc4c(c3C)COC4=O)c2)c1
|
XAPIDIKJZRZSRO-UHFFFAOYSA-N
|
rxn:5:189208:226140:227815
|
CCC(C)c1ccccc1-c1cc(-c2cc(C(C)(C)C)ccc2OC)ccc1C(=O)ON1C(=O)CCC1=O
|
GVDMLBDJNZIKRG-UHFFFAOYSA-N
|
rxn:5:189208:227491:227458
|
CN1CCOc2cc(-c3cc(-c4cnc(OC5CCC5)nc4)ccc3C(=O)ON3C(=O)CCC3=O)cnc21
|
IXMKFLHZXZVRHJ-UHFFFAOYSA-N
|
rxn:5:189209:223242:227304
|
Cc1cc(OC(C)C)ncc1-c1cc(C(=O)ON2C(=O)CCC2=O)cc(-c2ccnc(C3CCNC3)c2)c1
|
HPYWIWVHAIJZEW-UHFFFAOYSA-N
|
rxn:5:189211:228308:226366
|
CCOc1ncc(-c2cccc(C(=O)ON3C(=O)CCC3=O)c2-c2ccnc(N3CCCCC3)c2)c(C)n1
|
QZJWOZNZPBMXGY-UHFFFAOYSA-N
|
rxn:5:189449:226760:226152
|
COC(=O)c1cc(-c2ccc(-c3cc(C4CC4)cc(OC)c3C)cc2C(=O)N2CC(OC)C2)cc(F)c1F
|
XWNNFZMUSHIZMK-UHFFFAOYSA-N
|
rxn:5:190199:225817:223388
|
CN(Cc1cc(-c2ccc(S(=O)(=O)O)cc2)ccc1-c1ccc(C(F)(F)F)c(C2CC2)c1)C1CCOCC1
|
OFVHZRRHPZSFPA-UHFFFAOYSA-N
|
rxn:5:190740:225849:223064
|
CCOC(=O)c1cnc2c(C)cc(-c3cnc(N4CCCCC4)cc3F)cc2c1-c1ccc(C2CCNCC2)nc1F
|
JBNDJCJQDDTJHM-UHFFFAOYSA-N
|
rxn:5:190998:227957:226147
|
COC(=O)c1cc(-c2c(C)cc(OC(C)C)cc2C)ccc1N1Cc2cc(-c3ccc(C(C)C)nc3C)ccc2OCC1=O
|
BOBFRBYGNAWCFN-UHFFFAOYSA-N
|
rxn:5:191026:227907:227124
|
CCC(C)c1cncc(-c2ccc3c(c2)N(c2ccc(C)c(-c4ccc(C(C)(C)C)cc4F)c2)C=C(C(=O)OC)S3(=O)=O)c1
|
KKPDTWVOSSJTKW-UHFFFAOYSA-N
|
rxn:5:192236:225607:226649
|
COc1cc(-c2cccnc2N2CCOCC2)c(S(N)(=O)=O)cc1-c1ccc(C(C)N2CCCCC2)s1
|
HBSZQBBTIMMVTP-UHFFFAOYSA-N
|
rxn:5:192569:225833:225987
|
O=C(c1ccc(-c2ccc(N3CCCS3(=O)=O)cc2)c(-c2ccnc(N3CCCCC3)c2F)c1)N1CCC1
|
HSPVQSMUDFKXMZ-UHFFFAOYSA-N
|
rxn:5:193050:223173:223065
|
O=C(c1cc(-c2ccc3c(c2)C(O)CS3(=O)=O)ccc1-c1ccc(N2CCNCC2)cc1F)N1CCCC1
|
MFBMYSLERKKWNR-UHFFFAOYSA-N
|
rxn:5:193051:222989:223173
|
Cc1cc(N2CCNCC2)ccc1-c1ccc(CN2CCCC2=O)c(-c2ccc3c(c2)C(O)CS3(=O)=O)c1
|
OWSSGWUJCFAQMX-UHFFFAOYSA-N
|
rxn:5:193055:222989:223173
|
Cc1cc(N2CCNCC2)ccc1-c1ccc(C2(C#N)CCCC2)c(-c2ccc3c(c2)C(O)CS3(=O)=O)c1
|
AIRIBRPPDWTKJT-UHFFFAOYSA-N
|
rxn:5:193155:226427:225985
|
CC1CCN(c2csc(-c3ccc(-c4cccc(N5CCCS5(=O)=O)c4)c(CN4CCCC4)c3)c2)CC1
|
ASCMCOKLPYBABR-UHFFFAOYSA-N
|
rxn:5:193228:223065:223173
|
O=C(c1cc(-c2ccc3c(c2)C(O)CS3(=O)=O)cc(-c2ccc(N3CCNCC3)cc2F)c1)N1CCSCC1
|
AGPVSSDUBHYZNO-UHFFFAOYSA-N
|
rxn:5:193382:227710:223138
|
CS(=O)(=O)Oc1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)c(-c3ccnc(C4CCNCC4)c3)c2)cc1
|
ZBEMBOZDPGNNSJ-UHFFFAOYSA-N
|
rxn:5:193506:223007:228584
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cc(F)cc(C4CCNCC4)c3)cc2-c2ccnc(C3CC3)c2)CC1
|
NAOJHXZYTCBSFO-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.