Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 19
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:4:190822:222752
|
Cc1cc(NC(=O)OC(C)(C)C)ccc1-c1ccc2c(c1)N(C(=O)OC(C)(C)C)CC2=O
|
WXSFHSWZDIKGHF-UHFFFAOYSA-N
|
rxn:4:190841:223922
|
CN(C(=O)c1cc(-c2cc3c(cc2C(=O)c2ccc([N+](=O)[O-])cc2)OCCO3)ccc1Cl)C1CCCCC1
|
NXCCHLSTBHJJPH-UHFFFAOYSA-N
|
rxn:4:190897:224391
|
CSC1CC2CCC(C1)N2C(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2C)o1
|
SAXHVIKSIWVDBM-UHFFFAOYSA-N
|
rxn:4:190928:222905
|
COC(=O)c1cc2c(c(-c3cccnc3NC(=O)OC(C)(C)C)c1)N(C(C)C)CCC2=O
|
KVXMCVOCDZJFQE-UHFFFAOYSA-N
|
rxn:4:190928:222909
|
COC(=O)c1cc2c(c(-c3ccnc(NC(=O)OC(C)(C)C)c3)c1)N(C(C)C)CCC2=O
|
HDVWEZCUKNLSIE-UHFFFAOYSA-N
|
rxn:4:190930:225115
|
CCOc1c(Cl)cc(-c2cccc3c2CN(C(=O)OC(C)(C)C)CC3=O)cc1OC(C)C
|
XHDIYYAKLXQNJI-UHFFFAOYSA-N
|
rxn:4:190932:225215
|
CC1CCN(c2nccc(-c3ccc4c(c3)C(=O)CN(C(=O)OC(C)(C)C)C4)c2Cl)CC1
|
NZOPGTCVVAFARS-UHFFFAOYSA-N
|
rxn:4:190977:222919
|
CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3(F)F)cc1
|
YVPQXDXZSRXOEK-UHFFFAOYSA-N
|
rxn:4:191008:222639
|
C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2ccc3c(c2)C(=O)N(C(=O)OC(C)(C)C)C3(C)C)cc1
|
KNWXQEFMKVZCOJ-KRWDZBQOSA-N
|
rxn:4:191036:222936
|
CCC(=O)NS(=O)(=O)c1ccc(-c2ccc3c(c2)CC(C)N(C(=O)OC(C)(C)C)C3)cc1
|
UCBSCNJUKGCCOQ-UHFFFAOYSA-N
|
rxn:4:191042:222815
|
CC(C)C(=O)NS(=O)(=O)c1ccc(-c2ccc3c(c2)C(=O)C2(C3)CN(C(=O)OC(C)(C)C)C2)cc1
|
ZRCASHXIUCVEMP-UHFFFAOYSA-N
|
rxn:4:191058:222948
|
COC(=O)C1CCN(C2CCc3cc(-c4cnc(N5CCC(O)CC5)nc4Cl)ccc32)CC1
|
URSOHVMXJQWFNF-UHFFFAOYSA-N
|
rxn:4:191062:225800
|
CS(=O)(=O)C1CC2CCC(C1)N2S(=O)(=O)c1ccccc1-c1ccc(C(=O)N2CCSC2)cc1
|
LKGWEHCJAWGBFA-UHFFFAOYSA-N
|
rxn:4:191070:224424
|
CCCC1CCC(c2ccc(-c3c(C4CCCCC4)c4ccc(C(=O)OC)cc4n3C)cc2)CC1
|
YQIWDBFSRUDMQA-UHFFFAOYSA-N
|
rxn:4:191072:223929
|
CC(C)(C)OC(=O)N1CCC2(CC1)OCc1cc(-c3cnc4c(c3)CCN(C(=O)OC(C)(C)C)C4)sc12
|
SGDPBTSUYDNAFQ-UHFFFAOYSA-N
|
rxn:4:191089:226424
|
CC1CCCN(c2csc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4(C)C)c2)C1
|
BGYCZFMSLSCKNO-UHFFFAOYSA-N
|
rxn:4:191092:224421
|
CC(C)c1cc(C(C)C)c(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)C(C)(C)C3)c(C(C)C)c1
|
VCFVJFYAIQUDSI-UHFFFAOYSA-N
|
rxn:4:191103:224039
|
CC(C)CCOc1ccc2ccccc2c1-c1ccc2c(c1)C1(C=C2)CCN(C(=O)OC(C)(C)C)CC1
|
WBCKVVCYPISWDG-UHFFFAOYSA-N
|
rxn:4:191103:224848
|
CC[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)C3(C=C4)CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
|
YQIPRTFPMDWQBN-RQNOJGIXSA-N
|
rxn:4:191103:227006
|
CC(C)COc1cccc(-c2ccc3c(c2)C2(C=C3)CCN(C(=O)OC(C)(C)C)CC2)c1
|
ULNLYTXBWDDUBO-UHFFFAOYSA-N
|
rxn:4:191103:227241
|
CCOc1ccc(OC)cc1-c1ccc2c(c1)C1(C=C2)CCN(C(=O)OC(C)(C)C)CC1
|
JUUWXUYZRSWMJC-UHFFFAOYSA-N
|
rxn:4:191118:227074
|
CCOc1c(C)cc(C)cc1-c1ccc2c(c1)C1(CCN(C(=O)OC(C)(C)C)CC1)CC2=O
|
WOQUVNSBEWRZNE-UHFFFAOYSA-N
|
rxn:4:191123:224424
|
CCCC1CCC(c2ccc(-c3cccc4c3C3(CC4)CCN(C(=O)OC(C)(C)C)CC3)cc2)CC1
|
JRTXFIBDPLCGQP-UHFFFAOYSA-N
|
rxn:4:191123:224428
|
CCCCOc1ccc2cc(-c3cccc4c3C3(CC4)CCN(C(=O)OC(C)(C)C)CC3)ccc2c1
|
NRCWVWIJFJXYDT-UHFFFAOYSA-N
|
rxn:4:191123:227070
|
CCOc1cc(C)c(C)cc1-c1cccc2c1C1(CC2)CCN(C(=O)OC(C)(C)C)CC1
|
TZSQXXROHQYVLJ-UHFFFAOYSA-N
|
rxn:4:191124:227046
|
Cc1cc(OC(C)C)cc(-c2ccc3c(c2)C2(CC3)CCN(C(=O)OC(C)(C)C)CC2)c1
|
GZBMODHAWDOOIS-UHFFFAOYSA-N
|
rxn:4:191125:226289
|
COc1cccc(OC(C)C)c1-c1ccc2c(c1)CCC21CCN(C(=O)OC(C)(C)C)CC1
|
WJUCNJHCDXZOSD-UHFFFAOYSA-N
|
rxn:4:191125:227566
|
COc1ccc(-c2ccc3c(c2)CCC32CCN(C(=O)OC(C)(C)C)CC2)c(OC)c1F
|
VHSAXBLUEWQIED-UHFFFAOYSA-N
|
rxn:4:191178:222718
|
Cc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CC2CCCO2)cc1
|
VKGGFFZMRADNLW-UHFFFAOYSA-N
|
rxn:4:191195:223080
|
CC(C)NS(=O)(=O)c1ccc(-c2cc3c(c4c2CCC4)N(C(=O)OC(C)(C)C)C(C)(C)C(=O)C3C)cc1
|
JLRRWEPEUPHDAS-UHFFFAOYSA-N
|
rxn:4:191195:223204
|
CC1C(=O)C(C)(C)N(C(=O)OC(C)(C)C)c2c1cc(-c1cc3cc(C#N)ccc3[nH]1)c1c2CCC1
|
WVXZAHLDFXXFSJ-UHFFFAOYSA-N
|
rxn:4:191195:223858
|
COc1cc2c(cc1-c1cc3c(c4c1CCC4)N(C(=O)OC(C)(C)C)C(C)(C)C(=O)C3C)-c1ccccc1C2(C)C
|
PPFCNKLTPDNVEZ-UHFFFAOYSA-N
|
rxn:4:191195:224955
|
CC1C(=O)C(C)(C)N(C(=O)OC(C)(C)C)c2c1cc(-c1cccc(OCc3cccnc3)c1)c1c2CCC1
|
CDHPJUIIDLNDRH-UHFFFAOYSA-N
|
rxn:4:191195:226064
|
CC1C(=O)C(C)(C)N(C(=O)OC(C)(C)C)c2c1cc(-c1ccc(C3CCCCC3)cc1)c1c2CCC1
|
JLWOTDPUQIIJGU-UHFFFAOYSA-N
|
rxn:4:191195:228592
|
CC(C)c1cncc(-c2cc3c(c4c2CCC4)N(C(=O)OC(C)(C)C)C(C)(C)C(=O)C3C)c1
|
FBGHWKFXSDZVHI-UHFFFAOYSA-N
|
rxn:4:191195:229117
|
Cc1c(-c2cc3c(c4c2CCC4)N(C(=O)OC(C)(C)C)C(C)(C)C(=O)C3C)ccnc1Cl
|
PHWVVBNKQLSISA-UHFFFAOYSA-N
|
rxn:4:192221:223573
|
CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccc(CN4CC(F)(F)C4)o3)cc2)CC1
|
UNZSZDXOIMDJFR-UHFFFAOYSA-N
|
rxn:4:192535:223528
|
Cc1cc(-c2ccc(F)c(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc1C1(C#N)CC1
|
UNEDHFUZPFRZBQ-UHFFFAOYSA-N
|
rxn:4:193336:223712
|
COc1ccc(-c2cccc(CN3CCOCC3)c2Cl)cc1C12CC3CC(CC(C3)C1)C2
|
UFQDSLUIPBCYCD-UHFFFAOYSA-N
|
rxn:4:193508:224582
|
O=C(c1cc(-c2cccc(N3CCN(C4CC4)CC3)c2)ccc1Cl)N1CCC(F)(F)CC1
|
PAXOAJLSYPPMEY-UHFFFAOYSA-N
|
rxn:4:193575:222598
|
Cc1cc(-c2ccc(C3CCCN3S(C)(=O)=O)cc2)cc(C)c1S(=O)(=O)NC1CCCC1
|
VRPBAPPARXOLEX-UHFFFAOYSA-N
|
rxn:4:193602:224377
|
CN1CCN(S(=O)(=O)c2ccc(-c3ccc(CN4CCS(=O)(=O)CC4)c(F)c3)cc2)CC1
|
DAYVGOYCQKAPAS-UHFFFAOYSA-N
|
rxn:4:193611:223653
|
COc1cc2cc(-c3ccc(F)cc3CN3CCC(F)(F)CC3)n(C(=O)OC(C)(C)C)c2cc1Cl
|
VXSWFBLJZOUZAM-UHFFFAOYSA-N
|
rxn:4:193632:223977
|
CC(C)(C)OC(=O)c1ccc(C(F)(F)F)cc1-c1ccc(S(=O)(=O)N2CCC(F)(F)CC2)cc1
|
KJROSWTZQZPMTK-UHFFFAOYSA-N
|
rxn:4:193648:222721
|
FC1(F)CCN(c2cc(-c3cc(C4CCNCC4)nc(C(F)(F)F)c3)cc(C(F)(F)F)c2)CC1
|
MCALVAGJTZHEKD-UHFFFAOYSA-N
|
rxn:4:193684:223939
|
Cc1cc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)cc(CN2CCOCC2)c1F
|
RBRCZRDJZOESRM-UHFFFAOYSA-N
|
rxn:4:193691:223508
|
O=C(c1ccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2)o1)N1CCC(=C2CC2)CC1
|
UEDRJVPLLFVELZ-UHFFFAOYSA-N
|
rxn:4:193767:222622
|
CCC(C)c1cc(-c2cc(C)c(C(=O)N3CCCCC3)c(F)c2)cc(C2CCCNC2)n1
|
ZJHIAPLOMJQTNW-UHFFFAOYSA-N
|
rxn:4:193857:222614
|
CC(c1cccc(-c2ccc(S(=O)(=O)NC3CC3)cc2C(F)(F)F)c1)N1CCC(F)(F)CC1
|
ZTBYVLRNSJLDKV-UHFFFAOYSA-N
|
rxn:4:193874:224736
|
CC(C)COc1cc(C(F)(F)F)ccc1-c1ccc(S(=O)(=O)N2CCC(C)CC2)c(F)c1
|
LBNAEGKFSJHWRB-UHFFFAOYSA-N
|
rxn:4:193875:222611
|
COc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1cc(N2CCC(C)CC2)cc(C(F)(F)F)c1
|
FBXYBHQWVRXDJM-UHFFFAOYSA-N
|
rxn:4:193877:224666
|
CC1CCN(S(=O)(=O)c2ccc(F)c(-c3ccc(F)c(CN4CCN(C)CC4)c3)c2)CC1
|
HZYRXTDZTHALMU-UHFFFAOYSA-N
|
rxn:4:193877:224682
|
CC1CCN(S(=O)(=O)c2ccc(F)c(-c3ccc(C(=O)N4CCCCC4)c(Cl)c3)c2)CC1
|
HABNKFTVJVRWNZ-UHFFFAOYSA-N
|
rxn:4:193881:224659
|
CC1CCN(S(=O)(=O)c2cc(F)c(F)cc2-c2cccc(C(=O)N3CCN(C)CC3)c2)CC1
|
ZREZLPJFSZNSFQ-UHFFFAOYSA-N
|
rxn:4:193881:224660
|
CC1CCN(S(=O)(=O)c2cc(F)c(F)cc2-c2ccc(C(=O)N3CCN(C)CC3)cc2)CC1
|
ACIMEPMHKRSVDK-UHFFFAOYSA-N
|
rxn:4:193882:224645
|
COc1cc(C(=O)N2CCCC2)ccc1-c1cc(S(=O)(=O)N2CCC(C)CC2)c(F)cc1F
|
KTQPRCHYJDDMRS-UHFFFAOYSA-N
|
rxn:4:193886:224659
|
Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)ccc1-c1cccc(C(=O)N2CCN(C)CC2)c1
|
RVHLIKPTGJYBCU-UHFFFAOYSA-N
|
rxn:4:193886:224676
|
Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)ccc1-c1ccccc1C(=O)N1CCN(C)CC1
|
MLIAIDVWAVOACC-UHFFFAOYSA-N
|
rxn:4:193886:224677
|
Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)ccc1-c1ccc(Cl)c(C(=O)N2CCCCC2)c1
|
KYTDGKWNRBQRPI-UHFFFAOYSA-N
|
rxn:4:193886:224682
|
Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)ccc1-c1ccc(C(=O)N2CCCCC2)c(Cl)c1
|
ZTCTZUQECDKTJC-UHFFFAOYSA-N
|
rxn:4:193886:224704
|
Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)ccc1-c1cc(F)c(F)c(N2CCC(C)CC2)c1
|
AYCLRKDRWINEKK-UHFFFAOYSA-N
|
rxn:4:193886:224733
|
Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)ccc1-c1ccc(OC(F)F)c(OC2CCC2)c1
|
JUJQGXCKYHNGDJ-UHFFFAOYSA-N
|
rxn:4:193886:224738
|
Cc1cc(S(=O)(=O)N2CCC(F)(F)CC2)ccc1-c1cc(OCC2CC2)cc(C(F)(F)F)c1
|
KGDVORZFOMGPAJ-UHFFFAOYSA-N
|
rxn:4:193888:223814
|
Cc1cc(-c2ccc(CN3CCC4(CC3)OCCO4)cc2F)cc(S(=O)(=O)N2CCC(F)(F)CC2)c1
|
OPMUPIKUUKMOAR-UHFFFAOYSA-N
|
rxn:4:193888:224598
|
COc1cc(N2CCC(C)CC2)ccc1-c1cc(C)cc(S(=O)(=O)N2CCC(F)(F)CC2)c1
|
JITILJOYTSQRNZ-UHFFFAOYSA-N
|
rxn:4:193888:224659
|
Cc1cc(-c2cccc(C(=O)N3CCN(C)CC3)c2)cc(S(=O)(=O)N2CCC(F)(F)CC2)c1
|
CTLMRAGSJMNXGH-UHFFFAOYSA-N
|
rxn:4:193888:224672
|
CCN1CCN(c2ccc(-c3cc(C)cc(S(=O)(=O)N4CCC(F)(F)CC4)c3)c(Cl)c2)CC1
|
DDWRAYYGVPXWAN-UHFFFAOYSA-N
|
rxn:4:193888:224678
|
Cc1cc(-c2ccc(F)c(C(=O)N3CCCCC3)c2)cc(S(=O)(=O)N2CCC(F)(F)CC2)c1
|
CZPQQTNDWDMGBS-UHFFFAOYSA-N
|
rxn:4:193888:224685
|
Cc1cc(-c2cccc(C(=O)N3CCC(=O)CC3)c2)cc(S(=O)(=O)N2CCC(F)(F)CC2)c1
|
FJENPZITYPURNN-UHFFFAOYSA-N
|
rxn:4:193888:224734
|
Cc1cc(-c2ccc(C(F)(F)F)cc2OCC2CC2)cc(S(=O)(=O)N2CCC(F)(F)CC2)c1
|
LFAATLWRICTFQV-UHFFFAOYSA-N
|
rxn:4:193907:223508
|
Cc1cc(S(=O)(=O)N2CCOCC2)c(C)cc1-c1ccc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)nc1
|
MTEAFRGDRNXZRL-UHFFFAOYSA-N
|
rxn:4:193929:224405
|
CC1(C)COC(C(C)(C)c2ccc(-c3cc(F)c(F)cc3S(=O)(=O)N3CCCC3)cc2)=N1
|
IOPQNWLFWAMWAR-UHFFFAOYSA-N
|
rxn:4:193956:224654
|
Cc1ccc(C2(N3CCC(=O)CC3)CC2)c(-c2ccc(F)c(O[Si](C)(C)C(C)(C)C)c2)c1
|
DQTYKSSVRXIHCO-UHFFFAOYSA-N
|
rxn:4:193957:223743
|
Cc1ccc(-c2ccc(C)c(S(=O)(=O)N3CCC(C)CC3)c2)cc1OCCCN1CCC(C)CC1
|
SBMWOZSSGDFBEL-UHFFFAOYSA-N
|
rxn:4:193960:222697
|
Cc1cc(-c2ccc(Cl)c(C(=O)N3CCC(O)CC3)c2)c(S(=O)(=O)N2CCCCC2)cc1C
|
OGSYKAGYLJYPGH-UHFFFAOYSA-N
|
rxn:4:193976:225993
|
COC(=O)c1ccc(-c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)c(F)c2)cc1[N+](=O)[O-]
|
WNSACTJIJJCJFC-UHFFFAOYSA-N
|
rxn:4:193993:225009
|
Cc1cnc(OC2CCCCC2)c(-c2cc(S(=O)(=O)N3CCCCCC3)c(C)cc2C)c1
|
ATSZRFMJRCZNJU-UHFFFAOYSA-N
|
rxn:4:194275:223499
|
CC(C)(C)OC(=O)N1CCN(C(=O)c2cc(-c3cc4c(cc3C=C[N+](=O)[O-])OCCO4)ccc2Cl)CC1
|
SAPPMIVBAWHEAF-UHFFFAOYSA-N
|
rxn:4:194365:223712
|
COC(=O)C1CCc2c(cncc2-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)C1=O
|
CYGZDIXWHWXTLO-UHFFFAOYSA-N
|
rxn:4:194393:223536
|
CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc4c(c3)CN(C(=O)C3CC3)C4)cc(F)c2F)CC1
|
PKJIYEMPIXERPO-UHFFFAOYSA-N
|
rxn:4:194625:224126
|
CCN1CCN(C(C)c2cccc(-c3ccc4c(c3)CN(C(=O)C3CCCC3)C4)c2)CC1
|
VNWLHIMUPWXLJB-UHFFFAOYSA-N
|
rxn:4:194671:223712
|
COc1ccc(-c2cc(CN3CCCCC3)cc3c2OCC3)cc1C12CC3CC(CC(C3)C1)C2
|
DQSYRKDXJXPMKF-UHFFFAOYSA-N
|
rxn:4:194682:223533
|
Cc1ccc(CN2C(=O)C(=O)c3cc(-c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)cc4F)ccc32)c(C)c1
|
WMEZKXFQGCGRAQ-UHFFFAOYSA-N
|
rxn:4:194696:222647
|
Cc1cc(-c2ccc3c(c2)CCCC3=NS(=O)C(C)(C)C)c(C)cc1NC(=O)OC(C)(C)C
|
LYZLJOYYNWWSBX-UHFFFAOYSA-N
|
rxn:4:194710:224180
|
CN1CCN(CCOc2ccccc2-c2ccc3c(c2)CCC3N2CCC(C(F)(F)F)CC2)CC1
|
UXVHODYARCADSR-UHFFFAOYSA-N
|
rxn:4:194720:223785
|
CCN1CCN(CCOc2ccc(-c3cc(C)c(S(=O)(=O)N4CCc5ccccc54)cc3C)cc2Cl)CC1
|
AICQBEBWUUVFIC-UHFFFAOYSA-N
|
rxn:4:194728:224371
|
COC(=O)C1CCN(c2ncc(-c3ccc4c(c3)CCN(CC3CCOCC3)C4)cn2)CC1
|
AXBSXIMZJCDIOE-UHFFFAOYSA-N
|
rxn:4:194730:223583
|
COC(=O)c1ccc2c(-c3ccc4c(c3)CCC4N3CCC(OC)CC3)cn(C(=O)OC(C)(C)C)c2c1
|
PVZUYBWNFSCPDZ-UHFFFAOYSA-N
|
rxn:4:194748:224379
|
CN1CCN(S(=O)(=O)c2ccccc2-c2ccc([C@@]34C[C@@H]3CN(C3CCOCC3)C4)cc2)CC1
|
XZKNYGFEMIWKTI-KCWPFWIISA-N
|
rxn:4:194750:226464
|
COc1ccc2c(c1-c1ccccc1S(=O)(=O)N1C3CCC1CC(=C1CC1)C3)OCCO2
|
OIBSRXVLQMSQJW-UHFFFAOYSA-N
|
rxn:4:194757:224162
|
CC(C)(C)OC(=O)N1CCc2ccc(-c3ccc4c(c3)CCCC4N3CCCC(C(F)(F)F)C3)cc21
|
MFRALXMKUGWNBX-UHFFFAOYSA-N
|
rxn:4:194758:223120
|
O=C(NC1CC1)c1cccc(-c2ccc3c(c2)CCCC3N2CCC(C(F)(F)F)CC2)c1
|
ZLJSZMICCLTCOY-UHFFFAOYSA-N
|
rxn:4:194766:224406
|
O=C1OC2(CCCN(C(=O)c3ccccc3-c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)C2)c2ccccc21
|
ZYUCWMGSOVXLLQ-UHFFFAOYSA-N
|
rxn:4:194768:224496
|
CCN1CCN(Cc2cccc(-c3ccc4c(c3)CCCC4N3CCC(OC)CC3)c2)CC1
|
XUFPZPSPLBCYCU-UHFFFAOYSA-N
|
rxn:4:194768:225219
|
COC1CCN(C2CCCc3cc(-c4cnc(N5CCCCC5C)cc4F)ccc32)CC1
|
GHABNMRCWMJRGN-UHFFFAOYSA-N
|
rxn:4:194777:222918
|
CC(C)(C)NS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)OC(C)(C(=O)N2CCCc4ccccc42)C3)c1
|
CDNNKSAINGZUKI-UHFFFAOYSA-N
|
rxn:4:194781:224992
|
O=C1CCN(Cc2ccccc2-c2ccc(C(=O)N3CCC4(CC3)CC(=O)c3ccccc3O4)cc2)CC1
|
LLMBIRIKPFGNND-UHFFFAOYSA-N
|
rxn:4:194788:222523
|
CC1(C)CC(=O)c2cc(-c3ccc(-c4ccc(S(=O)(=O)NC(C)(C)C)cc4C(F)(F)F)cc3)n(-c3ccccc3F)c2C1
|
AIGQIXIULQQUAJ-UHFFFAOYSA-N
|
rxn:4:194797:223176
|
Cc1ccc(C2OC3(C(=O)c4ccccc4C3=O)C3C(=O)N(c4ccccc4-c4cccc(CNS(C)(=O)=O)c4)C(=O)C23)cc1
|
BNTKUAGJAKXSRT-UHFFFAOYSA-N
|
rxn:4:194890:223493
|
Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ncc([B-](F)(F)F)s1
|
BYNASBDOUHHQJG-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.