Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:5:177732:223062:225439
|
CC(c1cccc(-c2cc(C(=O)OC(C)(C)C)ccc2-c2cnc(C3CCNCC3)cc2F)c1)N1CCCC1
|
KHNZCWYNOJILEX-UHFFFAOYSA-N
|
rxn:5:177732:225438:225976
|
CC(c1ccc(-c2ccc(C(=O)OC(C)(C)C)cc2-c2ccnc(N3CCOCC3)c2F)cc1)N1CCCC1
|
ULHLNEXTNQBLNX-UHFFFAOYSA-N
|
rxn:5:177850:226654:227710
|
CCOc1ccc(-c2csc(N3CCC(C)CC3)n2)c(C2OCCO2)c1-c1ccc(OS(C)(=O)=O)cc1
|
LQJIGIOVJACJBC-UHFFFAOYSA-N
|
rxn:5:177891:222421:226174
|
NS(=O)(=O)c1cncc(-c2ccccc2C(=O)SC2CS(=O)(=O)CC2c2ccc(C3CCCCC3)nc2)c1
|
YJVCVTYDSBTAJJ-UHFFFAOYSA-N
|
rxn:5:177891:223312:227656
|
O=C(SC1CS(=O)(=O)CC1c1cc(N2CCOCC2)cs1)c1ccccc1-c1ccc(C2CNC2)cc1
|
YPKOAWCYTNPXIC-UHFFFAOYSA-N
|
rxn:5:177891:225784:228623
|
O=C(SC1CS(=O)(=O)CC1c1sccc1C1CCC1)c1ccccc1-c1ccc(CN2CCOCC2)nc1
|
ASZIXVRBZGVPMK-UHFFFAOYSA-N
|
rxn:5:177891:225805:227449
|
CC(c1ccc(-c2ccccc2C(=O)SC2CS(=O)(=O)CC2c2ccc(C3CCOCC3)s2)s1)N1CCOCC1
|
XQAVMNDWTGNLFL-UHFFFAOYSA-N
|
rxn:5:177891:226364:227278
|
N#CC1(c2ccc(C3CS(=O)(=O)CC3SC(=O)c3ccccc3-c3ccc(N4CCCCC4)nc3)cn2)CC1
|
DRDLXTIDCIZKHM-UHFFFAOYSA-N
|
rxn:5:177891:226586:228878
|
O=C(SC1CS(=O)(=O)CC1c1cnn(C2COC2)c1)c1ccccc1-c1ccnc(OC2CCOC2)c1
|
DVBOZPGQTHUQHP-UHFFFAOYSA-N
|
rxn:5:177891:227432:227654
|
Cc1nc(C2COC2)ccc1-c1ccccc1C(=O)SC1CS(=O)(=O)CC1c1ccc(C2OCCO2)nc1
|
ISZMFDCZSVUIHE-UHFFFAOYSA-N
|
rxn:5:177891:227437:223054
|
CC(c1ccc(C2CS(=O)(=O)CC2SC(=O)c2ccccc2-c2ccnc(C3CCCO3)c2)s1)N1CCC(O)C1
|
JWCNFKVUJCNSKL-UHFFFAOYSA-N
|
rxn:5:177891:227449:226425
|
CC1CCCCN1c1ccc(C2CS(=O)(=O)CC2SC(=O)c2ccccc2-c2ccc(C3CCOCC3)s2)s1
|
MQIDHLQFJFELJR-UHFFFAOYSA-N
|
rxn:5:178118:222405:225926
|
O=C1NC(=O)C(c2cccc(-c3ccc(-c4ccc(S(=O)(=O)N5CCC5)cc4)cc3OCC3CCCCO3)c2)N1
|
KDWXVYMJGKJODR-UHFFFAOYSA-N
|
rxn:5:178119:223202:225636
|
Cc1cc(C(=O)OC(C)(C)C)cc(-c2ccc(C3(O)CCC3)cc2)c1-c1ccnc(N2CCC(C)CC2)c1
|
WTISPGRVKQFRLK-UHFFFAOYSA-N
|
rxn:5:178119:223203:225636
|
Cc1cc(C(=O)OC(C)(C)C)cc(-c2cccc(C3(O)CCC3)c2)c1-c1ccnc(N2CCC(C)CC2)c1
|
GAQJKZSUHVWDDT-UHFFFAOYSA-N
|
rxn:5:178119:223203:225638
|
Cc1cc(C(=O)OC(C)(C)C)cc(-c2cccc(C3(O)CCC3)c2)c1-c1ccc(N2CCC(C)CC2)nc1
|
UVVGIQGXHDZZFK-UHFFFAOYSA-N
|
rxn:5:178119:223203:225639
|
Cc1cc(C(=O)OC(C)(C)C)cc(-c2cccc(C3(O)CCC3)c2)c1-c1cccnc1N1CCC(C)CC1
|
ODMFOPITOCTGCU-UHFFFAOYSA-N
|
rxn:5:178119:223203:225641
|
Cc1cc(C(=O)OC(C)(C)C)cc(-c2cccc(C3(O)CCC3)c2)c1-c1ccnc(N2CCCC(C)C2)c1
|
KLQSLNWAUPTDHD-UHFFFAOYSA-N
|
rxn:5:178119:223284:223018
|
Cc1cc(C(=O)OC(C)(C)C)cc(-c2ccc(NS(C)(=O)=O)cc2)c1-c1ccc2c(c1)NC(=O)C(C)(C)O2
|
UPXASQZOJJBUKY-UHFFFAOYSA-N
|
rxn:5:178119:225636:223202
|
Cc1cc(C(=O)OC(C)(C)C)cc(-c2ccnc(N3CCC(C)CC3)c2)c1-c1ccc(C2(O)CCC2)cc1
|
RIHQNUONDSYVCW-UHFFFAOYSA-N
|
rxn:5:178119:225636:223203
|
Cc1cc(C(=O)OC(C)(C)C)cc(-c2ccnc(N3CCC(C)CC3)c2)c1-c1cccc(C2(O)CCC2)c1
|
ZEIAMBLNEAHDNW-UHFFFAOYSA-N
|
rxn:5:178224:225677:226464
|
COc1ccc2c(c1-c1cc(OCC3CCCCC3)cc(-c3ccc(C4CCCCC4)nc3F)c1)OCCO2
|
PURSGJWUCQOVGA-UHFFFAOYSA-N
|
rxn:5:178295:223229:228005
|
COC(=O)C1(c2cc(-c3cc(C)c(SC)cc3C)ccc2-c2cc(NC(C)=O)ccc2C)CCC(=O)CC1
|
YVPVQYCZEDNOKD-UHFFFAOYSA-N
|
rxn:5:178295:223230:227940
|
CCc1cc(SC)cc(-c2ccc(-c3ccc(NC(C)=O)cc3C)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1
|
GZTCCOBFUDYPPU-UHFFFAOYSA-N
|
rxn:5:178295:223270:228157
|
COC(=O)C1(c2cc(-c3ccc(OC)cc3OC)ccc2-c2ccc(F)cc2NC(C)=O)CCC(=O)CC1
|
NBYNQJVKKRQFPA-UHFFFAOYSA-N
|
rxn:5:178295:223271:227051
|
CCC(=O)c1ccc(-c2ccc(-c3ccc(F)c(NC(C)=O)c3)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(C)c1
|
VDAKTYCMKIJQPX-UHFFFAOYSA-N
|
rxn:5:178295:226058:228915
|
COC(=O)C1(c2cc(-c3cc(OC)cnc3F)ccc2-c2c(C(C)C)cccc2C(C)C)CCC(=O)CC1
|
NRZCSCWJOCYIED-UHFFFAOYSA-N
|
rxn:5:178295:226059:227909
|
CCC(C)c1cc(-c2ccc(-c3ccc(C(C)C)cc3C(C)C)c(C3(C(=O)OC)CCC(=O)CC3)c2)ccn1
|
SCEWIYLVOGEKOU-UHFFFAOYSA-N
|
rxn:5:178295:226070:226149
|
COC(=O)C1(c2cc(-c3ccc(OC)c(C(C)(C)C)c3)ccc2-c2ccc3c(ccn3C(C)C)c2)CCC(=O)CC1
|
RHNLZDVTVNYALP-UHFFFAOYSA-N
|
rxn:5:178295:226140:227978
|
COC(=O)C1(c2cc(-c3cc(C(C)C)ccc3F)ccc2-c2cc(C(C)(C)C)ccc2OC)CCC(=O)CC1
|
OHIAIZPDWYYISK-UHFFFAOYSA-N
|
rxn:5:178295:226154:226914
|
COC(=O)C1(c2cc(-c3ccc(CC(C)C)cc3C)ccc2-c2ccc(C(C)(C)C)cc2OC)CCC(=O)CC1
|
NVEAJZDQYZGYPP-UHFFFAOYSA-N
|
rxn:5:178295:226463:226575
|
COC(=O)C1(c2cc(-c3ccc(C(=O)N(C)C)c(F)c3)ccc2-c2cccc3c2cnn3C(C)=O)CCC(=O)CC1
|
IYEKYSFMHQFLKR-UHFFFAOYSA-N
|
rxn:5:178295:226579:227932
|
COCc1ccc(C)c(-c2ccc(-c3cc(F)cc(C(=O)N(C)C)c3)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1
|
XYQUXOGWVRIUIA-UHFFFAOYSA-N
|
rxn:5:178295:226580:227818
|
CCC(C)c1cccc(-c2ccc(-c3cc(C(=O)N(C)C)ccc3F)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1
|
YNLPPBZYHSDYLL-UHFFFAOYSA-N
|
rxn:5:178295:226769:227909
|
CCC(C)c1cc(-c2ccc(-c3cc(C(=O)OC)cc(F)c3F)c(C3(C(=O)OC)CCC(=O)CC3)c2)ccn1
|
OIGHLXAUJZBSJF-UHFFFAOYSA-N
|
rxn:5:178295:226911:227827
|
CCc1cc(C)cc(CC)c1-c1ccc(-c2cc(C3CC3)ccc2C)cc1C1(C(=O)OC)CCC(=O)CC1
|
KIPCMOKNEPBMEM-UHFFFAOYSA-N
|
rxn:5:178295:226912:228189
|
CCSc1ccc(F)c(-c2ccc(-c3cc(C)cc(CC(C)C)c3)c(C3(C(=O)OC)CCC(=O)CC3)c2)c1
|
RBJRSSXRGCKRAM-UHFFFAOYSA-N
|
rxn:5:178295:226914:223231
|
CNC(=O)c1ccc(-c2ccc(-c3ccc(CC(C)C)cc3C)c(C3(C(=O)OC)CCC(=O)CC3)c2)cc1C
|
QNDGRIPGUGCYDS-UHFFFAOYSA-N
|
rxn:5:178295:226914:227955
|
COC(=O)C1(c2cc(-c3cc(C)cnc3C(C)C)ccc2-c2ccc(CC(C)C)cc2C)CCC(=O)CC1
|
FKMQCIPGKDXQBR-UHFFFAOYSA-N
|
rxn:5:178295:227048:226959
|
COC(=O)C1(c2cc(-c3ccc4c(c3)CC(C)(C)O4)ccc2-c2ccc(C(=O)C(C)C)cc2)CCC(=O)CC1
|
OGPGQWKSJCBVCB-UHFFFAOYSA-N
|
rxn:5:178295:227067:227816
|
CCCc1ccc(-c2ccc(-c3ccc(OC)cc3C3CC3)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(C)c1
|
NPEPOEBBYJXZEO-UHFFFAOYSA-N
|
rxn:5:178295:227069:228387
|
COC(=O)C1(c2cc(-c3cn(C)c(=O)cc3OC)ccc2-c2ccc(OC)cc2C(C)C)CCC(=O)CC1
|
JMVLSRHOFKZXHC-UHFFFAOYSA-N
|
rxn:5:178295:227071:227836
|
COCc1cc(C)c(-c2ccc(-c3ccc(C)cc3C3CC3)cc2C2(C(=O)OC)CCC(=O)CC2)c(C)c1
|
MXBWNTCVXHMMPS-UHFFFAOYSA-N
|
rxn:5:178295:227077:228333
|
CCC(C)c1ccc(-c2ccc(-c3c(SC)ccnc3OC)cc2C2(C(=O)OC)CCC(=O)CC2)c(F)c1
|
HNRQNAXDDWNMIE-UHFFFAOYSA-N
|
rxn:5:178295:227276:227926
|
CCc1cc(N(C)C)ncc1-c1ccc(-c2ccc(SC(C)C)cc2)cc1C1(C(=O)OC)CCC(=O)CC1
|
XKFDSUZSHQPRSZ-UHFFFAOYSA-N
|
rxn:5:178295:227353:228429
|
COC(=O)C1(c2cc(-c3c(F)ccc(SC)c3F)ccc2-c2c(C)cc(OC)cc2OC)CCC(=O)CC1
|
PCZIFPMAYAATAL-UHFFFAOYSA-N
|
rxn:5:178295:227371:228430
|
COC(=O)C1(c2cc(-c3c(F)cc(SC)cc3F)ccc2-c2ccc(C)c(OC)c2OC)CCC(=O)CC1
|
ZKSOPZOOCYVOJA-UHFFFAOYSA-N
|
rxn:5:178295:227540:226966
|
COC(=O)C1(c2cc(-c3ccc4c(c3)C(=O)CCC4)ccc2-c2cc(SC)cc(F)c2OC)CCC(=O)CC1
|
ZXTPNBAEHDGGLP-UHFFFAOYSA-N
|
rxn:5:178295:227705:227048
|
COC(=O)C1(c2cc(-c3ccc(C(=O)C(C)C)cc3)ccc2-c2cnc(C(F)F)cc2OC)CCC(=O)CC1
|
SKBYFASBILABFI-UHFFFAOYSA-N
|
rxn:5:178295:227807:226058
|
COC(=O)C1(c2cc(-c3c(C(C)C)cccc3C(C)C)ccc2-c2cccc3c2CCCC3)CCC(=O)CC1
|
QNVYMIVBHNVQDB-UHFFFAOYSA-N
|
rxn:5:178295:227816:227314
|
CCCc1ccc(-c2ccc(-c3ccc(CC(C)C)nc3F)cc2C2(C(=O)OC)CCC(=O)CC2)c(C)c1
|
DFMCWZLRGQUZAP-UHFFFAOYSA-N
|
rxn:5:178295:227817:227311
|
CCC(C)c1cc(F)c(-c2ccc(-c3ccccc3CC(C)C)c(C3(C(=O)OC)CCC(=O)CC3)c2)cn1
|
KSQSMYDELCUTQZ-UHFFFAOYSA-N
|
rxn:5:178295:228006:227353
|
COC(=O)C1(c2cc(-c3c(C)cc(OC)cc3OC)ccc2-c2cc(OC)c(C)cc2C)CCC(=O)CC1
|
ZJYKNJJOJMBSGG-UHFFFAOYSA-N
|
rxn:5:178295:228099:227048
|
CCN(C)c1cncc(-c2ccc(-c3ccc(C(=O)C(C)C)cc3)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
MJMWZESODQLTAX-UHFFFAOYSA-N
|
rxn:5:178295:228119:223284
|
COC(=O)C1(c2cc(-c3ccc(NS(C)(=O)=O)cc3)ccc2-c2ccc(SC(C)C)nc2)CCC(=O)CC1
|
NBQLDHJXYFCUCR-UHFFFAOYSA-N
|
rxn:5:178295:228142:227326
|
CCCc1cc(-c2ccc(-c3cc(C(=O)OC)ccc3C)cc2C2(C(=O)OC)CCC(=O)CC2)cc(F)n1
|
FOBSUUGBCPIDCX-UHFFFAOYSA-N
|
rxn:5:178295:228156:227102
|
COC(=O)C1(c2cc(-c3cc(C(C)(C)C)ccc3F)ccc2-c2cc(OC)ccc2OC)CCC(=O)CC1
|
WXPOQBSWTWASIL-UHFFFAOYSA-N
|
rxn:5:178295:228177:226973
|
COCc1ccc(F)cc1-c1ccc(-c2ccc3c(c2)C(C)(C)CO3)cc1C1(C(=O)OC)CCC(=O)CC1
|
UUMMGPPMMUQSPL-UHFFFAOYSA-N
|
rxn:5:178295:228547:226342
|
CCCc1ccncc1-c1ccc(-c2cc(C)c(C(=O)OC)c(C)c2)cc1C1(C(=O)OC)CCC(=O)CC1
|
WDSLNUJGBKFPJN-UHFFFAOYSA-N
|
rxn:5:178295:228557:226582
|
COCc1cccc(-c2ccc(-c3ccc(C(=O)N(C)C)cc3F)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
LLAJEPOZEZKBHP-UHFFFAOYSA-N
|
rxn:5:178295:228694:227544
|
CCN(C)c1csc(-c2ccc(-c3cc(F)ccc3C(=O)OC)cc2C2(C(=O)OC)CCC(=O)CC2)c1
|
OZJSQCMDDIFDPI-UHFFFAOYSA-N
|
rxn:5:178295:228733:226058
|
COC(=O)C1(c2cc(-c3c(C(C)C)cccc3C(C)C)ccc2-c2cnc(C)cc2OC)CCC(=O)CC1
|
LLDJTIZIUPTRIE-UHFFFAOYSA-N
|
rxn:5:178295:228914:226058
|
COC(=O)C1(c2cc(-c3c(C(C)C)cccc3C(C)C)ccc2-c2ccnc(F)c2OC)CCC(=O)CC1
|
VRIJNUBBMNMVAH-UHFFFAOYSA-N
|
rxn:5:178295:228932:226059
|
COC(=O)C1(c2cc(-c3ccc(C(C)C)cc3C(C)C)ccc2-c2cc(F)nc(OC)c2)CCC(=O)CC1
|
IIVUIIDTNHTCBW-UHFFFAOYSA-N
|
rxn:5:178295:229087:226322
|
COC(=O)C1(c2cc(-c3ccc(C(=O)N(C)C)cc3C)ccc2-c2sccc2C(C)=O)CCC(=O)CC1
|
UXSPKWUIIDVRND-UHFFFAOYSA-N
|
rxn:5:178314:223056:227770
|
COc1ncc(-c2ccc(-c3ccc(N4CCC(O)CC4)nc3)cc2O[Si](C)(C)C(C)(C)C)cc1[N+](=O)[O-]
|
AJWUQEUHXWDTIF-UHFFFAOYSA-N
|
rxn:5:178353:225613:226338
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3ccnc(OC4CCCCC4)c3)cc2C)ccc1-c1ccnc(OC2CCCC2)c1
|
HAZHQQKHTQMHJL-UHFFFAOYSA-N
|
rxn:5:178353:226182:225794
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3cccnc3C3CCCCC3)cc2C)ccc1-c1cnc(OC2CCCCC2)nc1
|
BQNGMRWGCBKAJG-UHFFFAOYSA-N
|
rxn:5:178353:226324:225674
|
Cc1cc(OS(=O)(=O)c2cc(C)c(-c3cccnc3OC3CCCC3)cc2C)ccc1-c1cnc(C2CCCCC2)cc1F
|
RIRBQQUKGHPJPH-UHFFFAOYSA-N
|
rxn:5:178368:227390:226181
|
Cc1cc(S(=O)(=O)Oc2cc(C)c(-c3ccc(C4=CCCCC4)nc3)c(C)c2)c(C)cc1-c1ccnn1C1CCCCC1
|
NIVGAPOQGZHGOL-UHFFFAOYSA-N
|
rxn:5:178368:227403:226414
|
Cc1cc(S(=O)(=O)Oc2cc(C)c(-c3ccc(C4=NCCCO4)cc3)c(C)c2)c(C)cc1-c1ccc(N2CCCCC2)s1
|
HMHTZMNTURPNQD-UHFFFAOYSA-N
|
rxn:5:178466:223058:225982
|
CC(C)OC(=O)c1sc2cc(-c3cc(F)nc(C4CCCNC4)c3)ccc2c1-c1cnc(N2CCOCC2)cc1F
|
BWXOFHCJKLMKOG-UHFFFAOYSA-N
|
rxn:5:178466:225507:223062
|
COC(=O)C1CCc2cc(-c3ccc4c(-c5cnc(C6CCNCC6)cc5F)c(C(=O)OC(C)C)sc4c3)ccc21
|
GJROQLXGIDOHMK-UHFFFAOYSA-N
|
rxn:5:178467:222981:227299
|
CCOC(=O)C1=Cc2cc(-c3cc(F)cc(CN(C)C)c3)cc(-c3ccnc(NC4CCCCC4)c3)c2OC1
|
JBKFTIGHGSFWAD-UHFFFAOYSA-N
|
rxn:5:178467:223294:227292
|
CCOC(=O)C1=Cc2cc(-c3ccc(F)c(CN(C)C)c3)cc(-c3csc(N4CCNCC4)n3)c2OC1
|
DTLOBGXBYXQLNQ-UHFFFAOYSA-N
|
rxn:5:178467:226603:227568
|
CCOC(=O)C1=Cc2cc(-c3c(F)cc(OC)cc3OC)cc(-c3cc(C(=O)OC)cc(F)c3C)c2OC1
|
DFGJEXMVUPKZLH-UHFFFAOYSA-N
|
rxn:5:179629:222960:222960
|
COc1ccc(-c2cc(C)cc(C3CCNCC3)c2)c(S(C)(=O)=O)c1-c1cc(C)cc(C2CCNCC2)c1
|
OYKNUMTYIIQHDR-UHFFFAOYSA-N
|
rxn:5:180022:223001:227611
|
COc1c(-c2ccnn2C2CCCCO2)ccc(-c2cc(C3CCCNC3)ccc2F)c1C1OCCO1
|
UMMOBQVRZDAPBQ-UHFFFAOYSA-N
|
rxn:5:180022:223001:227684
|
COc1c(-c2cnn(CC3OCCO3)c2)ccc(-c2cc(C3CCCNC3)ccc2F)c1C1OCCO1
|
AQIJVCSOOANYRC-UHFFFAOYSA-N
|
rxn:5:180022:223140:225499
|
COc1c(-c2ccc(C3CCCCC3)cc2F)ccc(-c2ccnc(C3CCCNC3)c2)c1C1OCCO1
|
CLILSCRVVDABOO-UHFFFAOYSA-N
|
rxn:5:180022:226686:227390
|
COc1c(-c2ccnn2C2CCCCC2)ccc(-c2c(C)cnn2C2CCCCO2)c1C1OCCO1
|
NSFIVVGZULRFPD-UHFFFAOYSA-N
|
rxn:5:180297:225986:228211
|
COc1cc(-c2ccccc2N2CCCS2(=O)=O)c(C2(C)OCCO2)cc1-c1cc(N2CCCC2)cs1
|
IYXOJPOWAGSEIK-UHFFFAOYSA-N
|
rxn:5:180662:223062:223018
|
COC(=O)C1=Cc2cc(-c3ccc4c(c3)NC(=O)C(C)(C)O4)cc(-c3cnc(C4CCNCC4)cc3F)c2OC1
|
JRPNFZOIIYRIDF-UHFFFAOYSA-N
|
rxn:5:180662:226149:223138
|
COC(=O)C1=Cc2cc(-c3ccnc(C4CCNCC4)c3)cc(-c3ccc(OC)c(C(C)(C)C)c3)c2OC1
|
TWJHKROPWPSCAW-UHFFFAOYSA-N
|
rxn:5:180662:226179:225498
|
COC(=O)C1=Cc2cc(-c3cc(C4CCCCC4)ccc3F)cc(-c3cncc(C4CCCCC4)c3)c2OC1
|
NDYOQAYFRPZLIK-UHFFFAOYSA-N
|
rxn:5:181904:222959:226652
|
Cc1cc(-c2c(-c3ccc(C4CCNCC4)c(C)c3)ccc(C3OCCO3)c2C)n(C2CCCCO2)n1
|
VIPIVBZGQCUABG-UHFFFAOYSA-N
|
rxn:5:181907:223138:225607
|
Cc1cc(-c2ccnc(C3CCNCC3)c2)c(-c2ccc(C(C)N3CCCCC3)s2)c(C2OCCO2)c1
|
WRWHNHPARMEZRU-UHFFFAOYSA-N
|
rxn:5:181907:225394:225684
|
Cc1cc(-c2cc(C3CCC3)cc(C3CC3)c2)c(-c2ccc(C3CCOCC3)nc2C)c(C2OCCO2)c1
|
ZIPNDQGHTVQVJC-UHFFFAOYSA-N
|
rxn:5:181908:222986:222956
|
Cc1ccc(-c2cc(C3OCCO3)c(C)cc2-c2cc(C)nc(C3CCCNC3)c2)c(C2CCCNC2)c1
|
KATZEILWTZBJHX-UHFFFAOYSA-N
|
rxn:5:181908:222987:222986
|
Cc1cc(-c2cc(C3OCCO3)c(C)cc2-c2ccc(C3CCNCC3)nc2C)cc(C2CCCNC2)n1
|
VCDIDKPKYKUFQV-UHFFFAOYSA-N
|
rxn:5:181908:222998:225684
|
Cc1cc(-c2cc(F)cc(C3CCCNC3)c2)c(-c2ccc(C3CCOCC3)nc2C)cc1C1OCCO1
|
WZKBNSWKFDUMTB-UHFFFAOYSA-N
|
rxn:5:181908:223063:225976
|
Cc1cc(-c2cc(F)nc(C3CCNCC3)c2)c(-c2ccnc(N3CCOCC3)c2F)cc1C1OCCO1
|
BAYKQRNAOFAOHU-UHFFFAOYSA-N
|
rxn:5:181908:225683:226686
|
Cc1cc(-c2ccc(C3CCCOC3)nc2C)c(-c2c(C)cnn2C2CCCCO2)cc1C1OCCO1
|
VRPRTIDLPWMSDN-UHFFFAOYSA-N
|
rxn:5:181908:226654:223062
|
Cc1cc(-c2csc(N3CCC(C)CC3)n2)c(-c2cnc(C3CCNCC3)cc2F)cc1C1OCCO1
|
XAJMTGTYKVKRTR-UHFFFAOYSA-N
|
rxn:5:182010:225683:226686
|
Cc1cnn(C2CCCCO2)c1-c1ccc(C2CCOCC2)c(-c2ccc(C3CCCOC3)nc2C)c1
|
ORCYBDYLMVCIEH-UHFFFAOYSA-N
|
rxn:5:182011:222987:222957
|
Cc1cc(-c2cc(C3CCOCC3)ccc2-c2ccc(C3CCNCC3)nc2C)cc(C2CCCNC2)c1
|
YZKPTNXJKADGLC-UHFFFAOYSA-N
|
rxn:5:183189:222998:222956
|
Cc1ccc(-c2cc3c(c(-c4cc(F)cc(C5CCCNC5)c4)c2)OC(C)(C)OC3)c(C2CCCNC2)c1
|
DAKVYHRWPPSDCX-UHFFFAOYSA-N
|
rxn:5:183189:225407:222960
|
Cc1cc(-c2cc3c(c(-c4ccc(C5CCCCCC5)cc4)c2)OC(C)(C)OC3)cc(C2CCNCC2)c1
|
SGFOHEOJZLKNRL-UHFFFAOYSA-N
|
rxn:5:183228:222996:225683
|
Cc1nc(C2CCCOC2)ccc1-c1cc(-c2ccc(F)cc2C2CCCNC2)cc2c1OC(C)(C)CC2
|
JUGRVBTZDNEOER-UHFFFAOYSA-N
|
rxn:5:188787:225849:223173
|
O=[N+]([O-])c1cc(-c2cnc(N3CCCCC3)cc2F)c(-c2ccc3c(c2)C(O)CS3(=O)=O)cc1OC1CC1
|
VFBJWKMKYXBUPD-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.