Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:5:190199:223388:225817
|
CN(Cc1cc(-c2ccc(C(F)(F)F)c(C3CC3)c2)ccc1-c1ccc(S(=O)(=O)O)cc1)C1CCOCC1
|
ZJVLXCWLPBPBDO-UHFFFAOYSA-N
|
rxn:5:190484:228332:222415
|
COc1cc(SC)c(-c2cccc(C(=O)N3CCC(c4ccccc4-c4ccc(F)c(S(N)(=O)=O)c4)S(=O)(=O)CC3)c2)cn1
|
VWAMLWOHWZADFT-UHFFFAOYSA-N
|
rxn:5:190484:228868:223200
|
COC(=O)c1ccc(-c2cccc(C(=O)N3CCC(c4ccccc4-c4ccc(C5CCNC5)cc4)S(=O)(=O)CC3)c2)s1
|
DZTHPOSZXCUIKD-UHFFFAOYSA-N
|
rxn:5:190741:225976:226330
|
CCOC(=O)c1cnc2c(-c3ccnc(N4CCOCC4)c3F)cc(C)cc2c1-c1ccc(C(C)N2CCCC2)s1
|
WYGVEAVIGQKBNE-UHFFFAOYSA-N
|
rxn:5:190797:225515:226058
|
CC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc3c2OCC(C)(C)CO3)cc2c1ccn2C(=O)OC(C)(C)C
|
UTRQJNZDBMCSGY-UHFFFAOYSA-N
|
rxn:5:190859:227048:223295
|
CC(C)C(=O)c1ccc(-c2ccc3c(c2-c2cncc(NS(C)(=O)=O)c2)CCN3C(=O)OC(C)(C)C)cc1
|
BXZJTVQRKSWGOV-UHFFFAOYSA-N
|
rxn:5:192074:226654:225805
|
CCS(=O)(=O)c1cnc(-c2ccc(C(C)N3CCOCC3)s2)c(-c2csc(N3CCC(C)CC3)n2)c1
|
USVOICBWNQOLEI-UHFFFAOYSA-N
|
rxn:5:192234:223054:226649
|
COc1c(-c2cccnc2N2CCOCC2)cc(-c2ccc(C(C)N3CCC(O)C3)s2)cc1S(N)(=O)=O
|
CTTIOVJUZRREMP-UHFFFAOYSA-N
|
rxn:5:193382:223148:226330
|
CC(c1ccc(-c2cc(-c3ccccc3C3CNCCO3)ccc2S(=O)(=O)N2CCOCC2)s1)N1CCCC1
|
RUWJWASZRMCEKV-UHFFFAOYSA-N
|
rxn:5:193382:226452:223295
|
CS(=O)(=O)Nc1cncc(-c2cc(-c3ccc(C4OCCCO4)cc3)ccc2S(=O)(=O)N2CCOCC2)c1
|
ZNNPFQQXALHYRP-UHFFFAOYSA-N
|
rxn:5:193382:226840:227745
|
N#Cc1cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(-c3ccc(C(F)(F)F)c(F)c3)c2)cc(C(F)(F)F)n1
|
VZGNBZJRDBZGTK-UHFFFAOYSA-N
|
rxn:5:193459:223173:226159
|
O=C(c1cc(-c2cccc(N3CCCCC3)c2)cc(-c2ccc3c(c2)C(O)CS3(=O)=O)c1)N1CCCCC1
|
FVYLFUVYONBPBH-UHFFFAOYSA-N
|
rxn:5:193463:227587:225594
|
COc1cc(-c2ccc(CN3CCC(=O)CC3)c(-c3ccc(F)cc3CN3CCCC3)c2)cc(F)c1OC
|
BEANHIHKXSBQES-UHFFFAOYSA-N
|
rxn:5:193464:223173:226182
|
N#CC1(c2ccc(-c3ccc4c(c3)C(O)CS4(=O)=O)cc2-c2cccnc2C2CCCCC2)CCCCC1
|
SJKMPPCRNGSMCA-UHFFFAOYSA-N
|
rxn:5:193464:226414:223173
|
N#CC1(c2ccc(-c3ccc(C4=NCCCO4)cc3)cc2-c2ccc3c(c2)C(O)CS3(=O)=O)CCCCC1
|
AJCNARDNUUMYKK-UHFFFAOYSA-N
|
rxn:5:193465:223284:223018
|
C[C@H]1CCCN1C(=O)c1cccc(-c2ccc3c(c2)NC(=O)C(C)(C)O3)c1-c1ccc(NS(C)(=O)=O)cc1
|
COGRPAHCBAKLGJ-SFHVURJKSA-N
|
rxn:5:193506:223011:223294
|
CC(C)Oc1cc2cn[nH]c2cc1-c1ccc(S(=O)(=O)N2CCC(=O)CC2)c(-c2csc(N3CCNCC3)n2)c1
|
STYSQBIIXSARAU-UHFFFAOYSA-N
|
rxn:5:193506:223147:226426
|
CC1CCN(c2ccc(-c3cc(-c4ccc(C5CNCCO5)cc4)ccc3S(=O)(=O)N3CCC(=O)CC3)s2)CC1
|
QETUEBSHSNIPAB-UHFFFAOYSA-N
|
rxn:5:193506:223201:226661
|
CN1CCN(c2csc(-c3cc(-c4ccccc4C4CCNC4)ccc3S(=O)(=O)N3CCC(=O)CC3)c2)CC1
|
AASILCXFHRXOTN-UHFFFAOYSA-N
|
rxn:5:193506:223203:226364
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cccc(C4(O)CCC4)c3)cc2-c2ccc(N3CCCCC3)nc2)CC1
|
HSJJGAYEOCWZDX-UHFFFAOYSA-N
|
rxn:5:193506:223203:226366
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cccc(C4(O)CCC4)c3)cc2-c2ccnc(N3CCCCC3)c2)CC1
|
GXRFWUDOKQEVSM-UHFFFAOYSA-N
|
rxn:5:193506:223240:223054
|
CC(c1ccc(-c2cc(-c3ccc(C4CCNC4)nc3)ccc2S(=O)(=O)N2CCC(=O)CC2)s1)N1CCC(O)C1
|
MLZAJRIDNLDUDN-UHFFFAOYSA-N
|
rxn:5:193506:223252:226918
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cc(F)c4c(c3)NCCO4)cc2-c2ccc(C3=CCCC3)cc2)CC1
|
BGHFOQUOQRRMHT-UHFFFAOYSA-N
|
rxn:5:193506:223288:223135
|
CNS(=O)(=O)c1cccc(-c2ccc(S(=O)(=O)N3CCC(=O)CC3)c(-c3cccnc3C3CCCNC3)c2)c1
|
OKHGJFVTMAGYMC-UHFFFAOYSA-N
|
rxn:5:193506:223439:226663
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)[nH]n3)cc2-c2ccc(N3CCSCC3)nc2)CC1
|
OAHMOZFQWOQJJZ-UHFFFAOYSA-N
|
rxn:5:193506:223440:225666
|
O=C1CCN(S(=O)(=O)c2ccc(-c3ccc(C4CC4)[nH]3)cc2-c2cc(F)cc(N3CCCCC3)c2)CC1
|
MKWXVIHLRHHBDE-UHFFFAOYSA-N
|
rxn:5:193506:225514:228906
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cccc4c3OCC3(CC3)CO4)cc2-c2ccnc(C(F)F)c2)CC1
|
ZSMFIHWEVZDDSK-UHFFFAOYSA-N
|
rxn:5:193506:225633:227998
|
O=C1CCN(S(=O)(=O)c2ccc(-c3ccc(N4CCCCCC4)nc3)cc2-c2ccc(F)cc2C2CC2)CC1
|
RRYGEAGBUJXZPY-UHFFFAOYSA-N
|
rxn:5:193506:225814:229049
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cccc(C4(C(F)(F)F)CC4)c3)cc2-c2cnc3n2CCC3)CC1
|
YZZKCGPQWPWFQJ-UHFFFAOYSA-N
|
rxn:5:193506:225849:227875
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cnc(N4CCCCC4)cc3F)cc2-c2cccc3c2CCCO3)CC1
|
LYVSUMWRWBPXLU-UHFFFAOYSA-N
|
rxn:5:193506:226366:227824
|
O=C1CCN(S(=O)(=O)c2ccc(-c3ccnc(N4CCCCC4)c3)cc2-c2ccc(C3CCC3)cc2)CC1
|
XBFDEJSLZNNXQE-UHFFFAOYSA-N
|
rxn:5:193506:226366:227825
|
O=C1CCN(S(=O)(=O)c2ccc(-c3ccnc(N4CCCCC4)c3)cc2-c2cccc(C3CCC3)c2)CC1
|
MSNWDXQVQKJKTN-UHFFFAOYSA-N
|
rxn:5:193506:226658:226916
|
O=C1CCN(S(=O)(=O)c2ccc(-c3ccc(N4CCCC4)nc3F)cc2-c2cccc(C3=CCCC3)c2)CC1
|
JEYCSIHGKPQXHL-UHFFFAOYSA-N
|
rxn:5:193506:226663:226431
|
O=C1CCN(S(=O)(=O)c2ccc(-c3ccc(N4CCSCC4)nc3)cc2-c2ccc(N3CCCC3)c(F)c2)CC1
|
PFZAPSNURNGDFT-UHFFFAOYSA-N
|
rxn:5:193506:226916:225833
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cccc(C4=CCCC4)c3)cc2-c2ccnc(N3CCCCC3)c2F)CC1
|
PZJRMLNXIJHHGX-UHFFFAOYSA-N
|
rxn:5:193506:227387:227722
|
O=C1CCN(S(=O)(=O)c2ccc(-c3ccnc(N4CCCC4)c3)cc2-c2cccc(SC(F)(F)F)c2)CC1
|
ZSGJETWCMBKECA-UHFFFAOYSA-N
|
rxn:5:193506:227408:226918
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cc(C4CCC4)ncc3F)cc2-c2ccc(C3=CCCC3)cc2)CC1
|
MXYZIBKSYKAQKZ-UHFFFAOYSA-N
|
rxn:5:193506:227505:223138
|
O=C1CCN(S(=O)(=O)c2ccc(-c3ccc(/C=C/[N+](=O)[O-])cc3)cc2-c2ccnc(C3CCNCC3)c2)CC1
|
QYBFBLOXRNXRQF-VCHYOVAHSA-N
|
rxn:5:193506:228016:223252
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cc(C4CCCC4)cs3)cc2-c2cc(F)c3c(c2)NCCO3)CC1
|
FTFXTGJYBSPMQX-UHFFFAOYSA-N
|
rxn:5:193506:228207:226158
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cc(C4CC4)cnc3F)cc2-c2ccccc2N2CCCCC2)CC1
|
ZANWRLVQZSAOAX-UHFFFAOYSA-N
|
rxn:5:193506:228218:226164
|
O=C1CCN(S(=O)(=O)c2ccc(-c3cc(C4CC4)ncc3F)cc2-c2ccc(N3CCCCC3)cc2)CC1
|
MJTZTFZWPVMHIG-UHFFFAOYSA-N
|
rxn:5:193506:228695:226645
|
CN(C)Cc1cc(-c2ccc(S(=O)(=O)N3CCC(=O)CC3)c(-c3ccnc(N4CCOCC4)c3)c2)cs1
|
YWVTTYPOKCYBSC-UHFFFAOYSA-N
|
rxn:5:193537:225461:223173
|
Cc1cc(N2CCCCC2)ccc1-c1c(CN2CCCCC2)cccc1-c1ccc2c(c1)C(O)CS2(=O)=O
|
IDQCAMYWJSPSCR-UHFFFAOYSA-N
|
rxn:5:193542:226426:223173
|
CC1CCN(c2ccc(-c3cccc(CN4CCCCC4)c3-c3ccc4c(c3)C(O)CS4(=O)=O)s2)CC1
|
QDVOGXSBCSDXLZ-UHFFFAOYSA-N
|
rxn:5:193750:228490:225634
|
Cc1cc(-c2ccc(-c3cccc(S(=O)(=O)F)c3)cc2C(=O)N2CCC(C)CC2)cnc1N1CCCCC1
|
JSFAWPDWFQBWNB-UHFFFAOYSA-N
|
rxn:5:193751:227416:227768
|
CC1CCCN(C(=O)c2cc(-c3cccn3S(=O)(=O)N(C)C)ccc2-c2cc(F)nc(C3CCC3)c2)C1
|
WCKFWXYKJAJNDY-UHFFFAOYSA-N
|
rxn:5:193866:223006:223388
|
O=C1CCN(C2(c3ccc(-c4ccc(F)c(C5CCNCC5)c4)c(-c4ccc(S(=O)(=O)O)cc4)c3)CC2)CC1
|
QANUZJQWFNYQSF-UHFFFAOYSA-N
|
rxn:5:193866:223388:223006
|
O=C1CCN(C2(c3ccc(-c4ccc(S(=O)(=O)O)cc4)c(-c4ccc(F)c(C5CCNCC5)c4)c3)CC2)CC1
|
PSXYPDAPLAAAOD-UHFFFAOYSA-N
|
rxn:5:193867:225938:227358
|
CCOc1cc(C)cc(-c2cc(-c3cc(C(F)(F)F)ncc3C3CC3)cc(C3(N4CCC(=O)CC4)CC3)c2)c1F
|
CVDNWVXEOLOGMF-UHFFFAOYSA-N
|
rxn:5:193868:226345:228337
|
CCOc1cc(F)c(-c2ccc(-c3cc(C(=O)OC)c(C)cc3C)cc2C(=O)N2CC(C)OC(C)C2)cn1
|
BADSOSSPSKEHCH-UHFFFAOYSA-N
|
rxn:5:193869:223388:225815
|
Cc1cc(-c2ccc(S(=O)(=O)O)cc2)c(S(=O)(=O)N2CCCCC2)cc1-c1ccc(C2CC2)cc1C(F)(F)F
|
UBKAVBFXYGKYRV-UHFFFAOYSA-N
|
rxn:5:193869:223388:225816
|
Cc1cc(-c2ccc(S(=O)(=O)O)cc2)c(S(=O)(=O)N2CCCCC2)cc1-c1cc(C2CC2)ccc1C(F)(F)F
|
AVDAILMKMOPHHV-UHFFFAOYSA-N
|
rxn:5:193869:226181:226973
|
Cc1cc(-c2ccc(C3=CCCCC3)nc2)c(S(=O)(=O)N2CCCCC2)cc1-c1ccc2c(c1)C(C)(C)CO2
|
YDVBYEVTNACXCU-UHFFFAOYSA-N
|
rxn:5:193869:226907:227803
|
Cc1cc(-c2cccc3c2CCC32CC2)c(S(=O)(=O)N2CCCCC2)cc1-c1ccnn1S(=O)(=O)N(C)C
|
JHZDBUNCHHNVDM-UHFFFAOYSA-N
|
rxn:5:193869:227379:227785
|
Cc1cc(-c2cccnc2N2CCCC2)c(S(=O)(=O)N2CCCCC2)cc1-c1ccc(F)nc1C(F)(F)F
|
PVTWSMJMBJMVBQ-UHFFFAOYSA-N
|
rxn:5:193869:227403:227816
|
CCCc1ccc(-c2cc(S(=O)(=O)N3CCCCC3)c(-c3ccc(N4CCCCC4)s3)cc2C)c(C)c1
|
XPYXORZLNACZNC-UHFFFAOYSA-N
|
rxn:5:193870:225679:227861
|
Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2cnc3c(c2)CCCC3)cc1-c1ccc(N2CCCCC2)cc1F
|
IPYMHEXDGPTBQR-UHFFFAOYSA-N
|
rxn:5:193870:226679:227808
|
Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2ccc3c(c2)CCCC3)cc1-c1cnc(N2CCCC2)cc1F
|
XDODGHFUEZPZQW-UHFFFAOYSA-N
|
rxn:5:193870:227370:227803
|
Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2ccnn2S(=O)(=O)N(C)C)cc1-c1ccc(OC2CC2)c(F)c1
|
HLTNMPBHQOOSBF-UHFFFAOYSA-N
|
rxn:5:193870:227376:227705
|
COc1cc(C(F)F)ncc1-c1cc(-c2cncc(N3CCCC3)c2)c(C)cc1S(=O)(=O)N1CCCCC1
|
RGJXXTJRMBDJSP-UHFFFAOYSA-N
|
rxn:5:193870:227387:227773
|
Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2cccnc2OC(F)(F)F)cc1-c1ccnc(N2CCCC2)c1
|
GHMOEVFEKHFNBO-UHFFFAOYSA-N
|
rxn:5:193870:228435:223294
|
CSc1ccc(F)c(F)c1-c1cc(-c2csc(N3CCNCC3)n2)c(S(=O)(=O)N2CCCCC2)cc1C
|
KQJCXLSEFJCCKN-UHFFFAOYSA-N
|
rxn:5:193870:228923:225636
|
CSc1ccnc(F)c1-c1cc(-c2ccnc(N3CCC(C)CC3)c2)c(S(=O)(=O)N2CCCCC2)cc1C
|
QAELQVVOOISVCZ-UHFFFAOYSA-N
|
rxn:5:193871:223135:225465
|
CN1CCC(c2cccc(-c3ccc(C(=O)N4CCC5(CC4)CC5)cc3-c3cccnc3C3CCCNC3)c2)CC1
|
LNNOYHINIAENPU-UHFFFAOYSA-N
|
rxn:5:193871:225437:225594
|
O=C(c1ccc(-c2ccc(F)cc2CN2CCCC2)c(-c2cccc(CN3CCCCC3)c2)c1)N1CCC2(CC1)CC2
|
NUENWHYWPPYCDS-UHFFFAOYSA-N
|
rxn:5:193871:225653:223135
|
CC1CCCCN1c1ccc(-c2cc(C(=O)N3CCC4(CC3)CC4)ccc2-c2cccnc2C2CCCNC2)cn1
|
KASAPYBQWOCDQQ-UHFFFAOYSA-N
|
rxn:5:193871:226447:227206
|
Cc1c(-c2ccc(C(=O)N3CCC4(CC3)CC4)cc2-c2ccnc(C3CCOCC3)c2)ccc2c1COC2=O
|
OHZQTYWZMHYAMA-UHFFFAOYSA-N
|
rxn:5:193871:226844:227875
|
O=C(c1ccc(-c2cccc3c2CCCO3)c(-c2ccnc(C(=O)C(F)(F)F)c2)c1)N1CCC2(CC1)CC2
|
XOJKRCQXXGBOAJ-UHFFFAOYSA-N
|
rxn:5:193871:227680:227450
|
O=C(c1ccc(-c2cccc(C3CC3(F)F)c2)c(-c2cccc3c2OC(F)(F)O3)c1)N1CCC2(CC1)CC2
|
FCCAXTDRISLBLG-UHFFFAOYSA-N
|
rxn:5:193871:227875:226129
|
O=C(c1ccc(-c2cccc(CN3CCCC3)c2)c(-c2cccc3c2CCCO3)c1)N1CCC2(CC1)CC2
|
NGZOQVNRRCVRCY-UHFFFAOYSA-N
|
rxn:5:193871:228292:225784
|
O=C(c1ccc(-c2ccc(CN3CCOCC3)nc2)c(-c2ccnc3c2OCCO3)c1)N1CCC2(CC1)CC2
|
AYESMVHKTJWPAB-UHFFFAOYSA-N
|
rxn:5:193889:225666:222958
|
Cc1cc(C)c(S(=O)(=O)c2cccc(-c3cc(F)cc(N4CCCCC4)c3)c2C)c(-c2ccc(C)c(C3CCNCC3)c2)n1
|
XFNKNEAJUXYIFJ-UHFFFAOYSA-N
|
rxn:5:193972:223440:226412
|
Cc1cc(-c2ccc(C3CC3)[nH]2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cc(F)cc(N2CCCC2)c1
|
VREBKNCZFPCJJO-UHFFFAOYSA-N
|
rxn:5:193972:225454:229097
|
Cc1cc(-c2ccc(C3=CCN(C)CC3)cc2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cnc(F)c(C)c1
|
ZOCXEFFYNMMHON-UHFFFAOYSA-N
|
rxn:5:193972:225634:229132
|
Cc1cc(-c2cnc(N3CCCCC3)c(C)c2)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc(F)c(F)c1
|
OILZFZUVHCWRAB-UHFFFAOYSA-N
|
rxn:5:193972:227325:227834
|
Cc1cc(-c2ccc(OC(C)(C)C)nc2)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc(C2CC2)c(C)c1
|
CGVRBTNLXDWYIT-UHFFFAOYSA-N
|
rxn:5:193972:228977:225833
|
Cc1cc(-c2ccc3c(c2)CC3)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccnc(N2CCCCC2)c1F
|
LNBARCXRNWEAGZ-UHFFFAOYSA-N
|
rxn:5:193972:228986:225833
|
Cc1cc(-c2cccc(C)c2C)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccnc(N2CCCCC2)c1F
|
UBTZKZCUDMNOMS-UHFFFAOYSA-N
|
rxn:5:194058:225607:225407
|
CC(c1ccc(-c2cc3c(OS(=O)(=O)[O-])c[nH]c3cc2-c2ccc(C3CCCCCC3)cc2)s1)N1CCCCC1
|
REFWLBCZFPDUKJ-UHFFFAOYSA-M
|
rxn:5:194058:225805:223010
|
CC(c1ccc(-c2cc3c(OS(=O)(=O)[O-])c[nH]c3cc2-c2ccc(C3(O)CCOCC3)cc2)s1)N1CCOCC1
|
LAUXXVQSMRUIQA-UHFFFAOYSA-M
|
rxn:5:194058:225805:225435
|
CC(c1ccc(-c2cc3c(OS(=O)(=O)[O-])c[nH]c3cc2-c2ccccc2CN2CCCCC2)s1)N1CCOCC1
|
HYIMZJPQLSYPDM-UHFFFAOYSA-M
|
rxn:5:194561:223134:226158
|
O=C(c1cc(-c2cnccc2C2CCCNC2)ccc1-c1ccccc1N1CCCCC1)N1C2CCC1COC2
|
NRVIPLAOSUNXQJ-UHFFFAOYSA-N
|
rxn:5:194733:228490:228529
|
O=C(c1cc(-c2cccc(S(=O)(=O)F)c2)ccc1-c1ccc2c(c1)CCO2)N1C2CCC1CC(=C1CC1)C2
|
GVDGNRDLCNJTMS-UHFFFAOYSA-N
|
rxn:5:196188:225633:225832
|
Cc1nn(C2CCCCO2)c(C)c1-c1ccc(C2=NOCC2)c(-c2ccc(N3CCCCCC3)nc2)c1
|
IYCZEDFOWNJMSO-UHFFFAOYSA-N
|
rxn:5:196408:225683:222958
|
Cc1ccc(-c2ccc(C3=NOCCO3)c(-c3ccc(C4CCCOC4)nc3C)c2)cc1C1CCNCC1
|
CTWNQTWMJMXBCX-UHFFFAOYSA-N
|
rxn:5:196408:225926:225395
|
CC(C)(C)c1cc(-c2ccc(C3=NOCCO3)c(-c3ccc(S(=O)(=O)N4CCC4)cc3)c2)cc(C2CC2)c1
|
SNOVFXWSHMMQOW-UHFFFAOYSA-N
|
rxn:5:196408:225985:225395
|
CC(C)(C)c1cc(-c2ccc(C3=NOCCO3)c(-c3cccc(N4CCCS4(=O)=O)c3)c2)cc(C2CC2)c1
|
CARSYEWJHLGQHZ-UHFFFAOYSA-N
|
rxn:5:196668:225499:225832
|
Cc1nn(C2CCCCO2)c(C)c1-c1cc(-c2ccc(C3CCCCC3)cc2F)ncc1C1CCCC1
|
KCUWKZKUWRQBOA-UHFFFAOYSA-N
|
rxn:5:196670:223063:225832
|
Cc1nn(C2CCCCO2)c(C)c1-c1nccc(-c2cc(F)nc(C3CCNCC3)c2)c1C1CCCC1
|
VVOBURMZAYORFU-UHFFFAOYSA-N
|
rxn:5:196858:222956:222988
|
Cc1ccc(-c2cnc(C3CCOCC3)cc2-c2cc(C)nc(C3CCNCC3)c2)c(C2CCCNC2)c1
|
JRWJFQVDTXIQIS-UHFFFAOYSA-N
|
rxn:5:196858:222986:222959
|
Cc1cc(-c2cnc(C3CCOCC3)cc2-c2ccc(C3CCNCC3)c(C)c2)cc(C2CCCNC2)n1
|
CGDUDDJARZNHBX-UHFFFAOYSA-N
|
rxn:5:196858:226182:225832
|
Cc1nn(C2CCCCO2)c(C)c1-c1cc(C2CCOCC2)ncc1-c1cccnc1C1CCCCC1
|
NZBFAQFJRRKADI-UHFFFAOYSA-N
|
rxn:5:196859:225672:226686
|
Cc1cnn(C2CCCCO2)c1-c1nccc(C2CCOCC2)c1-c1cc(F)nc(C2CCCCC2)c1
|
SNUAGWDZNJAJCF-UHFFFAOYSA-N
|
rxn:5:196917:223173:225449
|
CC1(C)COC(c2cc(-c3cccc(OC4CCCCC4)c3)ccc2-c2ccc3c(c2)C(O)CS3(=O)=O)=N1
|
WNYDVNMBNDVIOY-UHFFFAOYSA-N
|
rxn:5:196917:226794:225804
|
CC1(C)COC(c2cc(-c3ccc(C(=O)N4CCC4)c(F)c3)ccc2-c2cnc(N3CCSCC3)nc2)=N1
|
WHXRDGVIPBFRBI-UHFFFAOYSA-N
|
rxn:5:196919:225447:223173
|
CC1(C)COC(c2ccc(-c3ccc(OC4CCCCC4)cc3)cc2-c2ccc3c(c2)C(O)CS3(=O)=O)=N1
|
RIBAHXQJILQTGX-UHFFFAOYSA-N
|
rxn:5:196919:225613:223173
|
CC1(C)COC(c2ccc(-c3ccnc(OC4CCCCC4)c3)cc2-c2ccc3c(c2)C(O)CS3(=O)=O)=N1
|
JSRGNHREJLLWLH-UHFFFAOYSA-N
|
rxn:5:196969:223062:222986
|
Cc1cc(-c2cc(C3CCCCC3)ncc2-c2cnc(C3CCNCC3)cc2F)cc(C2CCCNC2)n1
|
NKPJHTMHZZMGBY-UHFFFAOYSA-N
|
rxn:5:196969:223063:226686
|
Cc1cnn(C2CCCCO2)c1-c1cc(C2CCCCC2)ncc1-c1cc(F)nc(C2CCNCC2)c1
|
OLBWDYIURNRAHC-UHFFFAOYSA-N
|
rxn:5:196969:226181:225832
|
Cc1nn(C2CCCCO2)c(C)c1-c1cc(C2CCCCC2)ncc1-c1ccc(C2=CCCCC2)nc1
|
OTLLNMJSJIHCAR-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.