Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 24
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:4:182374:224599
|
CC(=O)c1cc2c(cc1-c1cc(C(=O)C3CCCCC3)ccc1F)C(C)(C)CCC2(C)C
|
JVZFAVSVFURSMO-UHFFFAOYSA-N
|
rxn:4:182376:223920
|
CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4ccc(C(=O)N(C)C5CCCCC5)cc4Cl)cc3C2=O)C[C@@H]1C
|
NJQVWFPRVISUMB-YJUKRBCESA-N
|
rxn:4:182416:227268
|
CCOCc1ccc(F)cc1-c1ccc(C2C3=C(CC(C)(C)CC3=O)OC3=C2C(=O)CC(C)(C)C3)cc1
|
GDQSDGJNMRHERJ-UHFFFAOYSA-N
|
rxn:4:183272:223191
|
CNS(=O)(=O)c1ccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)cc1F
|
OUKATBHVIHGFLW-UHFFFAOYSA-N
|
rxn:4:183272:225683
|
Cc1nc(C2CCCOC2)ccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCO2
|
LOFRPCCFYBODQH-UHFFFAOYSA-N
|
rxn:4:183273:228898
|
COc1ccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)c(Cl)n1
|
HBRRGXDDEIFURP-UHFFFAOYSA-N
|
rxn:4:183274:223944
|
Cc1c(Cl)cc2c(cnn2C2CCCCO2)c1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2
|
DHJQYJIKFWSQNB-UHFFFAOYSA-N
|
rxn:4:183274:224705
|
CC1CCN(c2ccc(-c3ccc4c(c3)OCCOCCOCCOCCOCCOCCOCCO4)c(F)c2F)CC1
|
PCUAIKSJLPCCJF-UHFFFAOYSA-N
|
rxn:4:183274:227669
|
COc1c(F)c(C)cc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCOCCO3)c1F
|
VDPUCBBDKNYNPI-UHFFFAOYSA-N
|
rxn:4:183452:223823
|
CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(OCCCSC#N)cc3)cn2)CC1
|
NGBVKXNATPRKTL-UHFFFAOYSA-N
|
rxn:4:183455:223480
|
Cc1cc(-c2ccc(F)cc2OCCCCC#N)cc(C)c1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1
|
MYBXKDHRLJEJSA-UHFFFAOYSA-N
|
rxn:4:183461:223840
|
CCOC(=O)COc1ccc(-c2ccc(OC)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1C#N
|
KWXKAXLWOBSKPJ-UHFFFAOYSA-N
|
rxn:4:183529:222864
|
CCOC(=O)Cc1cc(-c2ccc(OCCNC(C)C)c(F)c2)c(C#N)c(C(F)(F)F)c1
|
OGKSCCYCXBHUJU-UHFFFAOYSA-N
|
rxn:4:183534:222867
|
CCOC(=O)Cc1cc(C(F)(F)F)c(-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1C#N
|
QUHOUWIFVJXKIM-UHFFFAOYSA-N
|
rxn:4:183535:222819
|
CCOC(=O)Cc1c(C#N)cc(-c2ccc(NC(=O)N3CCOCC3)nc2)cc1C(F)(F)F
|
VDOAIACFKOMNSE-UHFFFAOYSA-N
|
rxn:4:183591:224719
|
CCOC(=O)C(C)Oc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2C(C)C)cc1[N+](=O)[O-]
|
RPSHOYJXCJJKGH-UHFFFAOYSA-N
|
rxn:4:183625:224705
|
COC(=O)C(C)(C)COc1ccc(-c2ccc(N3CCC(C)CC3)c(F)c2F)cc1C#N
|
LAFTZNHILCDOOG-UHFFFAOYSA-N
|
rxn:4:183634:223816
|
CC(C)(C)OC(=O)COc1cc(-c2cc3c(Cl)ccnc3n2COCC[Si](C)(C)C)cc(F)c1C#N
|
PPLLIJBCVHLBHF-UHFFFAOYSA-N
|
rxn:4:183704:222841
|
O=C(NC1CCCC1)c1ccc(-c2ccc(OC[C@@H]3CCCN3C(=O)OC(F)(F)F)c(F)c2)cc1
|
KSRRUUSJCIGSER-FQEVSTJZSA-N
|
rxn:4:183731:226244
|
CCCCOc1cccc(F)c1-c1ccc(OC(F)(F)F)cc1OCCN1CCC(F)(F)C1
|
IWASPRYLYCKAJX-UHFFFAOYSA-N
|
rxn:4:183737:223979
|
CCCCN(Cc1ccc(-c2cc(C(=O)N3CCCCC3)cc([N+](=O)[O-])c2)cc1F)C1CC1
|
FWDUMATVRAYUNH-UHFFFAOYSA-N
|
rxn:4:183746:225357
|
CCOc1cc(-c2ccccc2C(=O)N2CCC(SCC(=O)OC)C2)c(F)c(C(F)(F)F)c1
|
TXZCMFNRAPATJJ-UHFFFAOYSA-N
|
rxn:4:183772:223527
|
CC(C)(C)OC(=O)N1CCN(Cc2cc(F)ccc2-c2ccc(OC(F)(F)F)cc2OCC(=O)N2CCCC(F)(F)C2)CC1
|
SLMONJKRTYIBHZ-UHFFFAOYSA-N
|
rxn:4:183778:223508
|
CCCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc2)cc1
|
FGPCJUJMDHCKTB-UHFFFAOYSA-N
|
rxn:4:183819:224847
|
CCN(C(=O)OC(C)(C)C)c1cc(OC)cc(-c2cc(C(C)(C)C)ccc2C(C)(C)C)c1
|
OINVSQMYWTZBBS-UHFFFAOYSA-N
|
rxn:4:183844:224129
|
COC(=O)CN(c1ccc(-c2cccc(C(=O)N(C)C3CCCCC3)c2)cc1)S(=O)(=O)c1ccc(C)cc1
|
VAEYBLNFYPNOMD-UHFFFAOYSA-N
|
rxn:4:183882:224498
|
CCN1CCN(Cc2ccccc2-c2cc(OCC3CN(C(=O)OC(C)(C)C)C3)ccc2F)CC1
|
FPMMACFFGCTVLR-UHFFFAOYSA-N
|
rxn:4:183895:223594
|
CC(C)N(Cc1cccc(-c2cc(Cl)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1)c1cccc(OC(F)(F)F)c1
|
KGYIMHHXUXNXEM-UHFFFAOYSA-N
|
rxn:4:183899:222573
|
CC(C)N(Cc1cccc(Cl)c1-c1cc(F)cc(C(=O)NCC2CCCCC2)c1)C(=O)OC(C)(C)C
|
DGYRZIUKEGBREF-UHFFFAOYSA-N
|
rxn:4:183930:225116
|
CCCCOc1c(F)c(C)cc(-c2cc(C)ccc2CN(C(=O)OC(C)(C)C)C2CC2)c1F
|
LYTRFZBXXJIYEY-UHFFFAOYSA-N
|
rxn:4:183934:225053
|
COC(=O)C1CCN(CCCc2ccccc2-c2ccc(N3CCCCC3C)cc2F)CC1
|
WIUKHTLGSNUVNH-UHFFFAOYSA-N
|
rxn:4:183969:224280
|
CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3cc4c(s3)CCN(C(=O)OC(C)(C)C)C4)c(OC)c2)CC1
|
QWMUJMLQBMTVJD-UHFFFAOYSA-N
|
rxn:4:183984:223867
|
Cc1cc(-c2cccc(OCCCN3CCC(C)CC3)c2)ccc1CN(C(=O)OC(C)(C)C)C(C)C
|
OLOTWJALNRKLOJ-UHFFFAOYSA-N
|
rxn:4:184011:226448
|
CCOc1cc(S(=O)(=O)N(CC)C2CCCCC2)ccc1-c1cnc(Cl)c(C2CCCC2)c1
|
ZAMMARZOGACPIQ-UHFFFAOYSA-N
|
rxn:4:184019:222651
|
Cc1cc(OCC2CN(C(=O)OC(C)(C)C)C2)cc(C)c1-c1cc(C(=O)NC2CCCCC2)ccc1F
|
ZYWHVOWNWYFMJR-UHFFFAOYSA-N
|
rxn:4:184021:225880
|
CC(C)(C)OC(=O)N(Cc1cccc(Cl)c1-c1cc(C2CCOCC2)ncc1F)C1CCOCC1
|
YRZHJAMWYWSZBB-UHFFFAOYSA-N
|
rxn:4:184023:227881
|
CCCOc1ccc(-c2cc(Cl)cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1
|
DCIGBBVWMHQVCJ-UHFFFAOYSA-N
|
rxn:4:184025:223857
|
CCCCn1c2ccccc2c2cc(-c3ccc(Cl)c(OCC4CCN(C(=O)OC(C)(C)C)CC4)c3)ccc21
|
JBNHTMGLMVGKQU-UHFFFAOYSA-N
|
rxn:4:184037:223901
|
COc1ccc(CN(C(C)(C)C)S(=O)(=O)c2ccc(-c3ccc(OCCN4CCC(C)CC4)c(Cl)c3)cc2)cc1
|
OXNJMKNKVAUGBZ-UHFFFAOYSA-N
|
rxn:4:184039:222758
|
Cc1cc(-c2cccc(C(=O)N3CCC(COCc4ccc(Cl)cc4)CC3)c2)ccc1NC(=O)OC(C)(C)C
|
QCROTPMZSFWFAE-UHFFFAOYSA-N
|
rxn:4:184043:225801
|
COc1ccc(CN(C(=O)c2ccccc2-c2ccnc(OC3CCCC3)c2Cl)C2CCS(=O)(=O)C2)cc1
|
CNAVXABCUAJCSW-UHFFFAOYSA-N
|
rxn:4:184056:225186
|
COc1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(F)c(CN2CCSCC2)c1
|
NSRNBANQJKFQSN-UHFFFAOYSA-N
|
rxn:4:184070:228702
|
COC(=O)C1(c2ccc(-c3cncnc3C(C)C)cc2C)CCN(C(=O)OC(C)(C)C)C1
|
OUZUPLNIDFSHGP-UHFFFAOYSA-N
|
rxn:4:184071:226829
|
Cc1cc(C(F)(F)F)cc(-c2cccc(S(=O)(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c2)c1Cl
|
AUCCBNNVFFBSKT-UHFFFAOYSA-N
|
rxn:4:184082:223981
|
CCN1CCN(S(=O)(=O)c2ccc(-c3cccc(C4=NC(=Cc5ccc(OC)c(OCc6ccc(F)cc6)c5)C(=O)O4)c3)cc2)CC1
|
JIFIZMZJXWNAHF-UHFFFAOYSA-N
|
rxn:4:184089:224197
|
CCN1CCN(Cc2ccc(-c3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)C4CCCCC4)cc3)cc2F)CC1
|
KQUBUPOCIOWAQP-UHFFFAOYSA-N
|
rxn:4:184170:223582
|
COC(=O)c1ccc2cc(-c3cn(C(=O)OC(C)(C)C)c4ccc(OCc5ccccc5)cc34)n(C(=O)OC(C)(C)C)c2c1
|
YMTMANYHDVSXDQ-UHFFFAOYSA-N
|
rxn:4:184183:224846
|
CCC1CCC(c2ccc(-c3ccc(OC)c(CCC(=O)N4C5CCC4CC(SC)C5)c3)cc2)CC1
|
MVSRCCACIFGQIN-UHFFFAOYSA-N
|
rxn:4:184209:223503
|
Cc1ccc2nc(-c3ccccc3)c(C)c(C(=O)OCC(=O)c3ccc(-c4c(F)cc(OC5CCN(C(=O)OC(C)(C)C)CC5)cc4F)cc3)c2c1
|
DTMGPMADWPKBMS-UHFFFAOYSA-N
|
rxn:4:184256:223671
|
CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(F)cc(OCCCC#N)c3)ccn2)CC1
|
OHGNVJUMSRAWGY-UHFFFAOYSA-N
|
rxn:4:184270:223900
|
CC(C)(C)[Si](C)(C)OCCc1ccc(-c2cc(C#N)ccc2OCCC(F)(F)F)cc1F
|
PSLPXHJFOJLGDC-UHFFFAOYSA-N
|
rxn:4:184277:223935
|
CC(C)(C)OC(=O)n1c(-c2ccc(C#N)c(OC(C(F)(F)F)C(F)(F)F)c2)cc2cccc(F)c21
|
XUXFOFWVJHACAQ-UHFFFAOYSA-N
|
rxn:4:184306:224196
|
CCN1CCN(Cc2cc(F)cc(-c3ccc([N+](=O)[O-])cc3OCC(F)(F)C(F)(F)F)c2)CC1
|
MUKIFVYYIOYKOW-UHFFFAOYSA-N
|
rxn:4:184310:222712
|
CC(C)(C)OC(=O)Nc1ccc(-c2cc([N+](=O)[O-])ccc2OC(C(F)(F)F)C(F)(F)F)c(F)c1F
|
NSGQBQBMNURYMV-UHFFFAOYSA-N
|
rxn:4:184442:222673
|
COC(=O)Cc1c(C(F)(F)F)ccc(C#N)c1-c1cc(C(=O)NC2CCCCC2)ccc1Cl
|
RFOATTRWCVEGMG-UHFFFAOYSA-N
|
rxn:4:184484:222646
|
CCOC(=O)c1cc(-c2c(C)cc(NC(=O)OC(C)(C)C)cc2C)c(C#N)c(C(F)(F)F)c1
|
BLLAPMUAGLIHIC-UHFFFAOYSA-N
|
rxn:4:184612:224018
|
CCOc1cc(C#N)c(-c2cc(F)c(F)cc2S(=O)(=O)N2CCOCC2)c(OC2C=CO2)c1
|
RNBHFMJTPVBFNP-UHFFFAOYSA-N
|
rxn:4:184736:223926
|
O=C(c1ccccc1-c1ccc(CN2CCC3(CC2)OCCO3)cc1)N1CC(OCC(F)(F)F)C1
|
FXMZMAXNRVXLNR-UHFFFAOYSA-N
|
rxn:4:184821:223918
|
CCN(C)Cc1cc(-c2cc(C(=O)N(C)C3CCCCC3)ccc2F)ccc1C(=O)OC
|
OBWWNNRJLBIXIX-UHFFFAOYSA-N
|
rxn:4:184886:225816
|
O=C(c1ccc(-c2cc(C3CC3)ccc2C(F)(F)F)c(OCC(F)(F)F)c1)N1CCCC1
|
YSYZLMJYRSVIKM-UHFFFAOYSA-N
|
rxn:4:184889:224195
|
CCN1CCN(Cc2cc(-c3ccc(CN4CC(C(=O)OC)C4)c(C(F)(F)F)c3)ccc2Cl)CC1
|
UAVNCHINCOTEOL-UHFFFAOYSA-N
|
rxn:4:184942:222545
|
CCN(CC)C(=O)C1(c2cccc(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)c2)CC1
|
QARMQOKWSCWHCQ-UHFFFAOYSA-N
|
rxn:4:184942:224283
|
CCN(CC)C(=O)C1(c2cccc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)c2)CC1
|
DKDWEAOJKDIRSU-UHFFFAOYSA-N
|
rxn:4:185005:223813
|
O=C(COc1ccc(-c2ccc(CN3CCC4(CC3)OCCO4)c(F)c2)cc1)N1CCCC(C(F)(F)F)C1
|
SCOADLSVBOHMOG-UHFFFAOYSA-N
|
rxn:4:185021:224569
|
Fc1cc(OCC2CCCCC2)cc(-c2ccc(OCCCN3CCCCC3)c(F)c2)c1
|
XRWITFLJBHYTAI-UHFFFAOYSA-N
|
rxn:4:185033:225320
|
Fc1c(-c2ccccc2OCC2CCCN(CC(F)F)C2)ccc(N2CCOCC2)c1F
|
KUIUAMDBLWECBT-UHFFFAOYSA-N
|
rxn:4:185038:224412
|
FC(F)CN1CCC(COc2ccc(-c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)cc2)CC1
|
PWBHDURZNIWZSN-UHFFFAOYSA-N
|
rxn:4:185071:224248
|
COc1ccc(S(=O)(=O)C2CN(C(=O)c3ccc(-c4ccc(C(=O)N5CCC(C)CC5)c(Cl)c4)o3)C2)cc1
|
DGKFUDNHLUVATD-UHFFFAOYSA-N
|
rxn:4:185085:224191
|
COc1ccc(O[Si](C)(C)C(C)(C)C)cc1-c1cc(C)ccc1CN(C)C(=O)OC(C)(C)C
|
ZOFYEIFAJYNCJW-UHFFFAOYSA-N
|
rxn:4:185133:224179
|
CN1CCN(CCOc2ccc(-c3ccc(CC4CN(C(=O)OC(C)(C)C)C4)cc3)cc2)CC1
|
MYCACFPJGXGPHJ-UHFFFAOYSA-N
|
rxn:4:185149:225264
|
COC(=O)c1ccc(-c2cccc(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)c2)cc1C(=O)OC
|
WAOXLKVCRVTACM-UHFFFAOYSA-N
|
rxn:4:185154:224156
|
COC(=O)c1ccc(-c2cc3ccccc3n2C(=O)OC(C)(C)C)cc1CN1CCCC(C(F)(F)F)C1
|
OGAJAWGNAKCOEL-UHFFFAOYSA-N
|
rxn:4:185162:223279
|
CC(C)(C)OC(=O)N1CC(c2cc(C(F)(F)F)ccc2-c2cnc(C3CCCN3)nc2)C1
|
IQVFVTMUQOUWLF-UHFFFAOYSA-N
|
rxn:4:185179:224782
|
CN1CCN(c2cc(-c3ccc(CN(C(=O)c4ccc(F)cc4)C4CCS(=O)(=O)C4)o3)cc(F)c2F)CC1
|
ILZXSKDLDNRXJX-UHFFFAOYSA-N
|
rxn:4:185198:225177
|
COC(=O)c1cc(-c2ccc(CN3CCSCC3)c(F)c2)ccc1CN1CCC(OC)CC1
|
VZWDFCJSNISSCO-UHFFFAOYSA-N
|
rxn:4:185198:225183
|
COC(=O)c1cc(-c2ccc(OC3CCCCC3)nc2F)ccc1CN1CCC(OC)CC1
|
ZDGJHOCSVQZQSR-UHFFFAOYSA-N
|
rxn:4:185207:226511
|
CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3cc(Cl)cnc3OCC3CC3)cc2Cl)C1
|
UKWVTMYQDQEPDJ-UHFFFAOYSA-N
|
rxn:4:185210:223683
|
CCOc1cccc(-c2cnc(OC3CCN(C(=O)OC(C)(C)C)C3)nc2)c1CN1CCCC(C(F)(F)F)C1
|
MMFMZRXLNJHKKI-UHFFFAOYSA-N
|
rxn:4:185212:226098
|
CCCCOc1ccc(-c2ccc(CC3COS(=O)(=O)N3C(=O)OC(C)(C)C)cc2)cc1C
|
JKNYILFFMOWXMX-UHFFFAOYSA-N
|
rxn:4:185231:224754
|
O=C(OCc1ccccc1)c1ccc(-c2ccccc2S(=O)(=O)N2CCCCC2)cc1N1CCC(F)(F)C1
|
MBNQVUXAVPRSJZ-UHFFFAOYSA-N
|
rxn:4:185235:222906
|
COc1cc(C=C2N=C(c3ccc(-c4cnccc4NC(=O)OC(C)(C)C)cc3)OC2=O)ccc1OC(C)=O
|
IAADESCHWJWQEQ-UHFFFAOYSA-N
|
rxn:4:185235:225746
|
COc1cc(C=C2N=C(c3ccc(-c4cccnc4C(=O)OC(C)(C)C)cc3)OC2=O)ccc1OC(C)=O
|
JOOVLBCCSMTYAU-UHFFFAOYSA-N
|
rxn:4:185301:224586
|
Cc1ccc(-c2cc(F)ccc2CN2CCC(C)CC2)cc1OCCCN1CCC(C)CC1
|
RHXUSJDLXCVPNK-UHFFFAOYSA-N
|
rxn:4:185304:225228
|
CCN(C1CCCCC1)S(=O)(=O)c1ccc(-c2ccc(N3CCN(C)CC3)cc2F)c(OC)c1
|
HFVHRLKEGLDRGU-UHFFFAOYSA-N
|
rxn:4:185305:226016
|
CCOc1cc(S(=O)(=O)N2CCCCC2CC)ccc1-c1ccc(OCC(F)(F)F)cc1Cl
|
JEKGKMZLXIFHBM-UHFFFAOYSA-N
|
rxn:4:185306:223751
|
CCOc1cc(S(=O)(=O)N(C)C2CCCCC2)ccc1-c1cccc(CN2C(=O)c3ccccc3C2=O)c1
|
YXICBBVVMFASBN-UHFFFAOYSA-N
|
rxn:4:185319:224255
|
CC1CCCN(C(=O)c2cc(F)cc(-c3ccc(C4CN(C(=O)OC(C)(C)C)C4)c(C4CC4)c3)c2)C1
|
ZWBGKGQCTOILIL-UHFFFAOYSA-N
|
rxn:4:185322:226844
|
CC(C)(C)OC(=O)N1CCC(Oc2cc(-c3ccnc(C(=O)C(F)(F)F)c3)ccc2Cl)CC1
|
LSPOYCKVHYZBHR-UHFFFAOYSA-N
|
rxn:4:185323:222506
|
CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccc(C(=O)NCc4cccc(F)c4)cc3Cl)cc2F)CC1
|
VKHLZBZGTFOHEX-UHFFFAOYSA-N
|
rxn:4:185355:222779
|
CC(C)(C)OC(=O)NCc1cnccc1-c1cccc(C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c1
|
OLWNUKADYDQSMS-UHFFFAOYSA-N
|
rxn:4:185368:223041
|
CC(C)(C)c1cc(-c2cc(C(=O)NC3CC3)ccc2F)ccc1OCC(=O)N1CCCCC1
|
CBJYNCCSOVNCMA-UHFFFAOYSA-N
|
rxn:4:185388:222651
|
CC(C)(C)OC(=O)N1CCCC(c2ccc(-c3cc(C(=O)NC4CCCCC4)ccc3F)cc2C(F)(F)F)C1
|
YTQASUSWWVFRBI-UHFFFAOYSA-N
|
rxn:4:185398:224283
|
COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)C1=Cc1cccc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)c1
|
NIBYCCJSQVJRQH-UHFFFAOYSA-N
|
rxn:4:185398:225561
|
COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)C1=Cc1cccc(-c2ccccc2C(=O)OC(C)(C)C)c1
|
LCUUXLLUDMXBCS-UHFFFAOYSA-N
|
rxn:4:185407:222635
|
COc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cccc([C@H](C)NC(=O)OC(C)(C)C)c1
|
VIYGUGZOFXTYAF-FQEVSTJZSA-N
|
rxn:4:185407:224429
|
COc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1ccc2cc(OCC(C)C)ccc2c1
|
SUZRQPCVJQSFGW-UHFFFAOYSA-N
|
rxn:4:185430:222575
|
Cc1ccc(NC(=O)c2ccc(-c3cc(C4CCN(C(=O)OC(C)(C)C)CC4C)cc(C(F)(F)F)c3)cc2)c(Cl)c1
|
KWGOLHNICJUXMT-UHFFFAOYSA-N
|
rxn:4:185468:223891
|
CC(C)(C)OC(=O)n1ccc2cc(OC(F)(F)F)cc(-c3c(F)ccc4c3ccn4[Si](C)(C)C(C)(C)C)c21
|
XLGVWTQVYLZPQM-UHFFFAOYSA-N
|
rxn:4:185496:222439
|
COC(=O)c1cn(C(=O)OC(C)(C)C)c2ccc(-c3ccc(S(=O)(=O)NC4CCCCC4)cc3C(F)(F)F)cc12
|
VKBWMMPORJRSCN-UHFFFAOYSA-N
|
rxn:4:185496:223847
|
CCCCCC1CCC(c2ccc(-c3ccc4c(c3)c(C(=O)OC)cn4C(=O)OC(C)(C)C)cc2)CC1
|
WVSGIGJJDOTQOW-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.