Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:4:189916:224127
|
CCN1CCN(C(C)c2ccc(-c3ccc(C(=O)C(=O)N4CCCCC4)cc3)cc2)CC1
|
SWIILLPPJGJANP-UHFFFAOYSA-N
|
rxn:4:189959:224308
|
COC(=O)c1cc(F)c(N2CCOCC2)cc1-c1cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c1
|
RWHRCVLFYWMUPX-UHFFFAOYSA-N
|
rxn:4:189966:224155
|
CCN1C(=O)C(=Cc2ccc(OC)c(-c3cc(C4CC4)cc(N4CCN(C)CC4)c3)c2)SC1=S
|
XRYYNZNOEPJZPC-UHFFFAOYSA-N
|
rxn:4:189971:222467
|
CC(C)(C)OC(=O)Nc1ccc(-c2cc(OC(F)(F)F)cc(N3CCC(F)(F)CC3)c2)c2ccccc12
|
NJJRSYSGQFVIHX-UHFFFAOYSA-N
|
rxn:4:189973:224160
|
CC(C)(C)OC(=O)N1CCc2cc(-c3cc(C(F)(F)F)cc(S(=O)(=O)N4CCOCC4)c3)ccc21
|
QVBJVKJZRQOKBN-UHFFFAOYSA-N
|
rxn:4:189973:224162
|
CC(C)(C)OC(=O)N1CCc2ccc(-c3cc(C(F)(F)F)cc(S(=O)(=O)N4CCOCC4)c3)cc21
|
VARZLDXILYNHHX-UHFFFAOYSA-N
|
rxn:4:190010:223640
|
C#CC1CCN(S(=O)(=O)c2cccc(-c3cc(F)cc4c3C(=O)C3C(C)(C)C3(OCC)C4=O)c2)CC1
|
ORDRSRMAWWITMF-UHFFFAOYSA-N
|
rxn:4:190053:223776
|
CC(C)(C)OC(=O)N1CCOc2ccc(-c3cccc(C(F)(F)F)c3C(=O)N3CCCCC3)cc2C1
|
AZFKALFRWMFQCH-UHFFFAOYSA-N
|
rxn:4:190138:224082
|
CCC(C(=O)OC(C)(C)C)c1cccc(-c2cc(C(=O)N3CCCCC3)cc(F)c2OC)c1
|
KEKSJRIGPGIPDX-UHFFFAOYSA-N
|
rxn:4:190181:222465
|
COc1ccc(-c2cc(C3CCCCC3)nc(C3CCCNC3)c2)cc1CN1CCCCC1
|
AINVRWQGSVMBKI-UHFFFAOYSA-N
|
rxn:4:190277:224933
|
Cc1cc(CC(=O)N2CCCC(F)(F)C2)ccc1-c1ccc(OCCN2CCCC2)cc1
|
WVKMWQPBPZZXLJ-UHFFFAOYSA-N
|
rxn:4:190288:223586
|
COc1ccc(COc2cc(-c3ccc(C(=O)N4CCCC(C)C4)cc3C(F)(F)F)cc(C(F)(F)F)c2)cc1
|
DREFQEOBEPLYBU-UHFFFAOYSA-N
|
rxn:4:190302:223697
|
Cc1cc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2C(F)(F)F)cc(O[Si](C)(C)C(C)(C)C)n1
|
RTEZAFQVLAERHK-UHFFFAOYSA-N
|
rxn:4:190315:223994
|
Cc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1cc(CCN2CCC(C)CC2)ccc1F
|
KJVJPFPILSGMQA-UHFFFAOYSA-N
|
rxn:4:190321:223712
|
COc1cc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)ccc1C(=O)N1CCCC(C)C1
|
NIMFTOMCIFFZDY-UHFFFAOYSA-N
|
rxn:4:190323:224596
|
COc1cc(N2CCCCC2C)ccc1-c1ccc(C(=O)N2CCSCC2)c(C(C)C)c1
|
SYKQNBGRKMSKMQ-UHFFFAOYSA-N
|
rxn:4:190383:225338
|
CC(C)C(=O)C1CCCN(c2ccccc2-c2ccc(F)c(COCC(F)(F)F)c2)C1=O
|
UCHDJJANYKOGNG-UHFFFAOYSA-N
|
rxn:4:190389:222543
|
COC1CCN(S(=O)(=O)c2cc(C)cc(-c3ccc(C4(NC(=O)OC(C)(C)C)CC4)cc3)c2)CC1
|
KIDGFDCMGJTBEI-UHFFFAOYSA-N
|
rxn:4:190394:222941
|
CONS(=O)(=O)c1c(C)cc(-c2ccc(F)c(N3CCCC(C(=O)C(C)C)C3=O)c2)cc1C
|
YINUEXAHGDUOHE-UHFFFAOYSA-N
|
rxn:4:190395:223107
|
COc1ncc(-c2cccc(F)c2N2CCCC(C(=O)C(C)C)C2=O)cc1NS(C)(=O)=O
|
MITWDFMKRDOPAO-UHFFFAOYSA-N
|
rxn:4:190563:223541
|
CCOC(=O)c1cc2cc(-c3cc(F)c(F)cc3S(=O)(=O)N3CCC4(CC3)OCCO4)ccn2c1
|
QYKRMRQAXLTYNY-UHFFFAOYSA-N
|
rxn:4:190847:224566
|
COC(=O)C1(c2ccc(-c3csc4c3CN(C(=O)OC(C)(C)C)CC4)cc2)CCCC1
|
XAWGNOHPUUYFHW-UHFFFAOYSA-N
|
rxn:4:190870:223103
|
CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCC(=O)N3C(=O)OC(C)(C)C)s1
|
GUXMIZIGXGDNHI-UHFFFAOYSA-N
|
rxn:4:190905:223978
|
CC(C)(C)OC(=O)c1ccc(-c2ccc3c(c2F)N(C(=O)OC(C)(C)C)CCO3)cc1C(F)(F)F
|
OXMXRDCQADEHHM-UHFFFAOYSA-N
|
rxn:4:190957:224688
|
CC(C)(C)OC(=O)N1CCCc2c(-c3ccc(CN4CCC(=O)CC4)c(Cl)c3)cccc21
|
LJZNKWKFSJXLLN-UHFFFAOYSA-N
|
rxn:4:190972:224128
|
CN(C(=O)c1ccc(-c2ccc(C(=O)N3C4CCC3CC(S(C)(=O)=O)C4)o2)cc1)C1CCCCC1
|
CBNDIBBMWHSRJR-UHFFFAOYSA-N
|
rxn:4:190976:222950
|
CONS(=O)(=O)c1cc(-c2ccc3c(c2)C(F)(F)CN(C(=O)OC(C)(C)C)C3)ccc1OC
|
QMSNCMKLBQMFFT-UHFFFAOYSA-N
|
rxn:4:190991:222714
|
CC(C)(C)OC(=O)Nc1cc(F)c(F)c(-c2ccc3c(c2)SCCN(C(=O)OC(C)(C)C)C3)c1
|
IESYOMKOYVOKQA-UHFFFAOYSA-N
|
rxn:4:191023:223767
|
CC1Oc2ccccc2C(=O)N(CC(=O)c2ccc(-c3cc4ccc(C#N)cc4n3C(=O)OC(C)(C)C)cc2)C1=O
|
JCLRRZYTKWBWSM-UHFFFAOYSA-N
|
rxn:4:191028:223557
|
COC(=O)C1=CN(c2ccc(-c3c(F)ccc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)c(C)c2)c2ccc(F)cc2S1(=O)=O
|
DISTZEWOBQMRRO-UHFFFAOYSA-N
|
rxn:4:191058:223848
|
CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)CCC4N3CCC(C(=O)OC)CC3)cc2)CC1
|
TWNXGMCTINMISS-WPEWUVLHSA-N
|
rxn:4:191058:225653
|
COC(=O)C1CCN(C2CCc3cc(-c4ccc(N5CCCCC5C)nc4)ccc32)CC1
|
QGOFZIACHQNBKH-UHFFFAOYSA-N
|
rxn:4:191058:225801
|
COC(=O)C1CCN(C2CCc3cc(-c4ccnc(OC5CCCC5)c4Cl)ccc32)CC1
|
LHKOIPUVMQGBHU-UHFFFAOYSA-N
|
rxn:4:191062:223199
|
CS(=O)(=O)C1CC2CCC(C1)N2S(=O)(=O)c1ccccc1-c1cccc(C2CCNC2)c1
|
OMHLPGBDAOILQA-UHFFFAOYSA-N
|
rxn:4:191078:223809
|
COc1cc(C)c(-c2cc(N3CCOCC3)cc(N3CCOCC3)c2)cc1S(=O)(=O)N1CCCc2ccccc21
|
FIPAHCFGWVNJEP-UHFFFAOYSA-N
|
rxn:4:191089:225574
|
COC(=O)c1cc(C2CC2)ccc1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)CC2(C)C
|
SRIDUFUPGIDMGZ-UHFFFAOYSA-N
|
rxn:4:191090:225527
|
CCN(CC)C(=O)c1ccc(-c2cccc3c2C(C)(C)CN(C(=O)OC(C)(C)C)C3)cc1
|
YPZUVRDWKCHGMT-UHFFFAOYSA-N
|
rxn:4:191098:222495
|
CC(C)(C)OC(=O)N1CCC2(CC(=O)c3cc(-c4cccc(NC(=O)OCc5ccccc5)c4F)ccc3O2)C1
|
RPPXNIGPOANCKE-UHFFFAOYSA-N
|
rxn:4:191105:226119
|
Cc1ccc(OCC2CC2)c(-c2cccc3c2C2(C=C3)CCN(C(=O)OC(C)(C)C)CC2)c1
|
FKPWWPJLMQNHTP-UHFFFAOYSA-N
|
rxn:4:191105:226122
|
COCc1ccc(C2CC2)c(-c2cccc3c2C2(C=C3)CCN(C(=O)OC(C)(C)C)CC2)c1
|
WROPCFFFCMMEGZ-UHFFFAOYSA-N
|
rxn:4:191105:226521
|
COc1cc(OC)c(-c2cccc3c2C2(C=C3)CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1
|
BYCKQZDMVCYJGT-UHFFFAOYSA-N
|
rxn:4:191105:227049
|
CCOc1c(C)cc(-c2cccc3c2C2(C=C3)CCN(C(=O)OC(C)(C)C)CC2)cc1C
|
QMRDEBPZZSKYNX-UHFFFAOYSA-N
|
rxn:4:191105:227187
|
CN1Cc2c(cccc2-c2cccc3c2C2(C=C3)CCN(C(=O)OC(C)(C)C)CC2)C1=O
|
AQHMCVLRGURPPP-UHFFFAOYSA-N
|
rxn:4:191172:223024
|
CCCNC(=O)c1cc(-c2ccc(C(=O)Oc3cc4c5c(c3)C(C)=CC(C)(C)N5C(=O)C4=O)cc2)ccc1F
|
FKEGYIJVDXPGGK-UHFFFAOYSA-N
|
rxn:4:191179:223696
|
O=C1c2oc3ccccc3c(=O)c2C(c2cccc(-c3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)cc3)c2)N1CC1CCCO1
|
KXPBTAYDKJYYSI-UHFFFAOYSA-N
|
rxn:4:191189:224714
|
CCCCOc1ccc(-c2ccc(S(=O)(=O)C3C(=O)N(C)C4(C)CC3c3cc(OC)ccc3O4)cc2)cc1C(F)(F)F
|
PUZBTFLFLGSGFV-UHFFFAOYSA-N
|
rxn:4:191195:228583
|
CC(C)c1cc(-c2cc3c(c4c2CCC4)N(C(=O)OC(C)(C)C)C(C)(C)C(=O)C3C)ccn1
|
ZXNAUIQLXOLURI-UHFFFAOYSA-N
|
rxn:4:191195:228818
|
Cc1cc(-c2cc3c(c4c2CCC4)N(C(=O)OC(C)(C)C)C(C)(C)C(=O)C3C)cn(C)c1=O
|
BBNMPMWGEWLTDY-UHFFFAOYSA-N
|
rxn:4:191205:223999
|
CC1CCN(S(=O)(=O)c2ccc(F)c(-c3ccc4c(c3)C3c5sc(=O)n(Cc6ccccc6)c5SC(c5ccccc5)C3C(=O)O4)c2)CC1
|
BBYBODCGHILXHR-UHFFFAOYSA-N
|
rxn:4:192419:223527
|
CC(C)(C)OC(=O)N1CCN(Cc2cc(F)ccc2-c2cc(C3COC3)nc(C(F)(F)F)c2)CC1
|
UBSFZXUIYDMETO-UHFFFAOYSA-N
|
rxn:4:192622:223489
|
CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3ccccc3CN3C(=O)C=CC3=O)cc2)CC1
|
PBTBNMIHENHILB-UHFFFAOYSA-N
|
rxn:4:192749:222513
|
COc1ccc(S(=O)(=O)NC2CCCCC2)cc1-c1coc(CN2CCC(F)(F)C2)c1
|
GTJMNHHGPHPPOT-UHFFFAOYSA-N
|
rxn:4:193294:223836
|
COc1ncnc2c1cc(-c1cc(N3CCC(F)(F)C3)ccc1C(F)(F)F)n2C(=O)OC(C)(C)C
|
ITEHQTJDWPRNQK-UHFFFAOYSA-N
|
rxn:4:193509:224022
|
O=C(c1ccc(F)c(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1)N1CCS(=O)(=O)CC1
|
ANRKISFTJDPQLZ-UHFFFAOYSA-N
|
rxn:4:193544:223712
|
COc1ccc(-c2ccc(F)cc2CN2CCCCC2)cc1C12CC3CC(CC(C3)C1)C2
|
GTPLLSZSQVJCHA-UHFFFAOYSA-N
|
rxn:4:193554:223872
|
CCN(C(=O)c1cccc(-c2ccc(CN3CCOC34COC4)cc2)c1)C1CCCCC1
|
GQAMMDHRDPNAIU-UHFFFAOYSA-N
|
rxn:4:193614:223529
|
CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cc(N4CCCCC4)cc(C(F)(F)F)c3)cc2F)CC1
|
XROGQRFAUCRFMV-UHFFFAOYSA-N
|
rxn:4:193692:224308
|
CC(=O)C1CCCN(c2ccccc2-c2cc(F)c(F)c(O[Si](C)(C)C(C)(C)C)c2)C1=O
|
IKTHCSGBEMPLSY-UHFFFAOYSA-N
|
rxn:4:193775:222825
|
CC(C)(C)NS(=O)(=O)c1ccc(Cl)cc1-c1ccc(N2C(=O)C=CC2=O)c(C(C)(C)C)c1
|
YFYVDIUWOLWWDI-UHFFFAOYSA-N
|
rxn:4:193866:224197
|
CCN1CCN(Cc2ccc(-c3ccc(C4(N5CCC(=O)CC5)CC4)cc3Cl)cc2F)CC1
|
COERTNXWSATTKK-UHFFFAOYSA-N
|
rxn:4:193971:224369
|
CCN(CC)S(=O)(=O)c1cc(-c2ccc(CN3CCC4(CC3)OCCO4)c(F)c2)c(F)cc1C
|
HKVPLONYQXZQNY-UHFFFAOYSA-N
|
rxn:4:193984:223786
|
Cc1cccc(C(=O)N2CC(C)CC(C)C2)c1-c1ccc(OCCCN2CCN(C)CC2)c(Cl)c1
|
BMHPPSJKWZKDBH-UHFFFAOYSA-N
|
rxn:4:193990:225395
|
CC(C)(C)c1cc(-c2ccc(S(=O)(=O)N3CCC(=C4CCC4)CC3)cc2)cc(C2CC2)c1
|
ILOQVJITNQXYST-UHFFFAOYSA-N
|
rxn:4:194001:224101
|
Cc1cc(C)c(S(=O)(=O)N2CCCCC2)c(C)c1-c1cccc(OCCN2CCC(C)CC2)c1
|
OGGJZRKIYNAJSZ-UHFFFAOYSA-N
|
rxn:4:194416:223866
|
CC(C)CN1C(=O)C(=O)c2cc(-c3ccccc3CN3C(C)(C)CCCC3(C)C)ccc21
|
WXSXJIGIPDKJED-UHFFFAOYSA-N
|
rxn:4:194588:223567
|
CC(C)Oc1ccc2c(c1)cc(-c1cccc3c1CCN(C(=O)C(C)C)C3)n2C(=O)OC(C)(C)C
|
MLXXZQPHBUSDNK-UHFFFAOYSA-N
|
rxn:4:194622:224369
|
CCN(CC)S(=O)(=O)c1cc(-c2cccc3c2CCN(C(=O)C2CCC2)C3)c(F)cc1C
|
OVOIVGYTFRCHFY-UHFFFAOYSA-N
|
rxn:4:194649:223101
|
CNS(=O)(=O)c1cc(-c2ccc3c(c2)C=C(C(=O)N2CCOCC2)C=CO3)ccc1OC
|
QFAGYEWAAMEZLK-UHFFFAOYSA-N
|
rxn:4:194682:223540
|
COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1-c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(C)cc1C
|
MLTVBOBEHAOQCR-UHFFFAOYSA-N
|
rxn:4:194729:224595
|
COc1cc(N2CCCC(C)C2)ccc1-c1ccc2c(c1)CN(CC1CCOCC1)CC2
|
OBLBATBSMPXRQF-UHFFFAOYSA-N
|
rxn:4:194731:223598
|
COC1CCN(C2CCc3ccc(-c4ccc(OCCN5CCC6(CC5)OCCO6)c(F)c4)cc32)CC1
|
DTRWTXUYHDPDAD-UHFFFAOYSA-N
|
rxn:4:194753:224378
|
Cc1ccc(S(=O)(=O)N2CCC(=O)c3ccc(-c4cnc(N5CCCCC5)c(C(F)(F)F)c4)cc3C2)cc1
|
JYZNKGZNDPXTAT-UHFFFAOYSA-N
|
rxn:4:194765:224372
|
O=C1OC2(CCN(C(=O)c3ccccc3-c3cc(C(=O)N4CCCC4)cc([N+](=O)[O-])c3)CC2)c2ccccc21
|
OGUYWILDGIHUJD-UHFFFAOYSA-N
|
rxn:4:194768:225035
|
COC1CCN(C2CCCc3cc(-c4cc(F)ccc4OC4CCCCC4)ccc32)CC1
|
DFDUFTDAHIPROW-UHFFFAOYSA-N
|
rxn:4:194783:224485
|
CC1=CC(C)(C)N(S(=O)(=O)c2ccc(-c3ccn([Si](C(C)C)(C(C)C)C(C)C)c3)cc2)c2ccc(C)cc21
|
BZAQJBJXKCVTGG-UHFFFAOYSA-N
|
rxn:4:195286:223481
|
CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3coc(C4CC4)n3)c(F)c2)CC1
|
FYIFZNJFAHRDRO-UHFFFAOYSA-N
|
rxn:4:196535:223505
|
CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccnc(C(C)(C)C)c3)cc2)CC1
|
GRXDDPHXGCMBNU-UHFFFAOYSA-N
|
rxn:4:196588:223527
|
CC(C)(C)OC(=O)N1CCN(Cc2cc(F)ccc2-c2ccnc(C3COCCO3)c2)CC1
|
OPWXQUTZGOJKLF-UHFFFAOYSA-N
|
rxn:4:197059:224125
|
O=C1CC2(CCCC2)C(=O)N1c1ccc(-c2ccc(CN3CCN(C4CC4)CC3)cc2)cc1
|
BAWKDMKXHRHJDQ-UHFFFAOYSA-N
|
rxn:4:197905:222708
|
CC(C)CC(=O)NS(=O)(=O)c1ccc(-c2ccc3c(c2)CN(C2CC2)C(=O)C(C)O3)cc1
|
CEODYJFMGQRJLZ-UHFFFAOYSA-N
|
rxn:4:197954:224742
|
COc1cc(OC)c(C2OCCO2)cc1-c1cccc2c1CCCC2N1CCC(F)(F)C1
|
GYANCBLASUVMQQ-UHFFFAOYSA-N
|
rxn:4:197966:224300
|
COc1cc(C(=O)N2CCSCC2)ccc1-c1ccc2c(c1)CCC2N1CCC(C)CC1
|
FGURODAPUWCDBJ-UHFFFAOYSA-N
|
rxn:4:197969:224371
|
COC(=O)C1CCN(c2ncc(-c3ccc4c(c3)C(N3CCCC(C)C3)CC4)cn2)CC1
|
LXUXOGSIZKVLHR-UHFFFAOYSA-N
|
rxn:4:197970:223977
|
CC1CCN(C2CCc3ccc(-c4cc(C(F)(F)F)ccc4C(=O)OC(C)(C)C)cc32)CC1
|
GKKFMSRQFAOMBH-UHFFFAOYSA-N
|
rxn:4:197979:224742
|
COc1cc(OC)c(C2OCCO2)cc1-c1ccc2c(c1)CCCC2N1CCC(F)(F)CC1
|
RLIQFFOTXAVDHD-UHFFFAOYSA-N
|
rxn:4:197991:224596
|
COc1cc(N2CCCCC2C)ccc1-c1ccc2c(c1)CCCC2N1CCC(C)CC1
|
RZQWSJHAZHCDMW-UHFFFAOYSA-N
|
rxn:4:198013:224593
|
CC(=O)C1=C2CCCN2c2cc(-c3ccc(F)c(CN4CCC(C)CC4)c3)ccc2S1(=O)=O
|
UYICQDOKTYWQKE-UHFFFAOYSA-N
|
rxn:4:198013:225197
|
CC(=O)C1=C2CCCN2c2cc(-c3cc(F)c(OC4CCCC4)c(Cl)c3)ccc2S1(=O)=O
|
GHKFYXPNOPRFSE-UHFFFAOYSA-N
|
rxn:4:198013:225199
|
CC(=O)C1=C2CCCN2c2cc(-c3cc(F)c(OC4CCCC4)c(F)c3)ccc2S1(=O)=O
|
KMKZQZOWWPIRBL-UHFFFAOYSA-N
|
rxn:4:199145:223602
|
CN1C(=O)c2cc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3Cl)ccc2S1(=O)=O
|
UNJJWDKAWBPKRR-UHFFFAOYSA-N
|
rxn:4:199316:223695
|
Cc1c2c(n(C)c1-c1cccc(S(=O)(=O)N3CCC4(CC3)OCCO4)c1)CCCC2=O
|
ADBXBQAZKMGEGM-UHFFFAOYSA-N
|
rxn:4:199456:223577
|
CCOC(=O)Cc1c(C#N)cc(-c2ccc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1[N+](=O)[O-]
|
QZTUDEGAHBQFKI-UHFFFAOYSA-N
|
rxn:4:199460:222584
|
CCOC(=O)Cc1cc(-c2ccc(OCCCN3CCNCC3)c(F)c2)cc([N+](=O)[O-])c1C#N
|
AJLBQXJCANRUBX-UHFFFAOYSA-N
|
rxn:4:199460:224371
|
CCOC(=O)Cc1cc(-c2cnc(N3CCC(C(=O)OC)CC3)nc2)cc([N+](=O)[O-])c1C#N
|
NVZZWHOAOCMPEM-UHFFFAOYSA-N
|
rxn:4:199472:223152
|
Cc1[nH]nc(C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)c1-c1ccc(NC(=O)N(C)C)cc1
|
KEIZGXWQSVCASP-UHFFFAOYSA-N
|
rxn:4:199499:225003
|
COc1cc(N2CCCCC2)ccc1-c1ccnc(N(CC(F)F)C(=O)OC(C)(C)C)c1
|
BRSVKGOIXVDCTH-UHFFFAOYSA-N
|
rxn:4:199557:224949
|
COc1ccc(-c2ccc(C#N)c(OC3CN(C(=O)OC(C)(C)C)C3)c2)cc1CN1CCCC1
|
BKFGDPZZCIWTCK-UHFFFAOYSA-N
|
rxn:4:199575:223971
|
CC1CCN(c2cc(-c3cc([N+](=O)[O-])ccc3OCCN3CCC(C(F)(F)F)CC3)cc(C(F)(F)F)c2)CC1
|
FTAPKPZYMDWYRJ-UHFFFAOYSA-N
|
rxn:4:199576:226231
|
CCCCOc1ncc(-c2cc(OC3CN(C(=O)OC(C)(C)C)C3)c([N+](=O)[O-])cc2Cl)cc1C
|
AGBGZFMJZKMYNI-UHFFFAOYSA-N
|
rxn:4:199588:224766
|
CC(C)CN(CC(C)C)c1ccc(-c2cc(N3CCCC3)cc(C(F)(F)F)c2)cc1[N+](=O)[O-]
|
BRWYJNXSWAAVSY-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.