Molecule_ID
stringlengths 13
41
| SMILES
stringlengths 19
204
⌀ | InChI_Key
stringlengths 27
27
⌀ |
|---|---|---|
rxn:4:184058:223532
|
CC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(-c3ccc(S(=O)(=O)N4CCCC(COCc5ccccc5)C4)cc3)c2)CC1
|
JZVTVQVQDGZUSV-UHFFFAOYSA-N
|
rxn:4:184070:226909
|
CCC/C=C/c1ccc(-c2ccc(C3(C(=O)OC)CCN(C(=O)OC(C)(C)C)C3)c(C)c2)cc1
|
SSTKMUJNJJTQHE-MDZDMXLPSA-N
|
rxn:4:184079:223595
|
Cc1ccc(C(=O)ON=C(c2ccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(F)c3)cc2)C2CC2c2ccc(Cl)cc2)cc1
|
LZXQDMBKGSYHOF-UHFFFAOYSA-N
|
rxn:4:184096:224419
|
CC1(C)CCC(N(Cc2ccc(-c3ccc4c(c3)-c3ccccc3C4(C)C)cc2)C(=O)OC(C)(C)C)CC1
|
CKXKGKJNQXWNNX-UHFFFAOYSA-N
|
rxn:4:184131:224035
|
CCCC[C@H]1CC[C@H](c2ccc(-c3ccc4cc(C(=O)OC)n(CC(=O)OC(C)(C)C)c4c3)cc2)CC1
|
JKBFYDAQJDHVFT-YHBQERECSA-N
|
rxn:4:184131:224625
|
COC(=O)c1cc2ccc(-c3cc(Cl)c(OC(C)C)c(OC(C)C)c3)cc2n1CC(=O)OC(C)(C)C
|
ZTHYJVHLVZXPBR-UHFFFAOYSA-N
|
rxn:4:184138:222798
|
COc1ccc(OCCCN2C(=O)c3ccccc3C2=O)cc1-c1ccc(S(=O)(=O)NC(C)(C)C)cc1C
|
AEXOVYHDDOENRB-UHFFFAOYSA-N
|
rxn:4:184158:222843
|
CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(-c3ccc(C)cc3C(=O)NC(C)(C)C)cc1)C2=O
|
BVFIIQXOSGUCQL-UHFFFAOYSA-N
|
rxn:4:184159:225749
|
CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(-c3cc(C(=O)N(C)C)ccc3OC)c1)C2=O
|
HYOKZQALVBXPPA-UHFFFAOYSA-N
|
rxn:4:184182:224594
|
COc1ccc(CCC(=O)N2C3CCC2CC(SC)C3)cc1-c1ccccc1C1CCCCN1C(C)=O
|
YDTCXIMNVAFZCG-UHFFFAOYSA-N
|
rxn:4:184182:225520
|
CCCCOC(=O)c1cccc(-c2cc(CCC(=O)N3C4CCC3CC(SC)C4)ccc2OC)c1
|
AAIOHWZSHAQEAO-UHFFFAOYSA-N
|
rxn:4:184189:224680
|
COC(=O)C1CCN(C(=O)Cc2c(OC)ccc3cc(-c4cc(C(=O)N5CCCCC5)ccc4F)ccc23)CC1
|
YNGBNPRYBAOZNH-UHFFFAOYSA-N
|
rxn:4:184217:222680
|
COc1cccc(CN(C(=O)c2oc3ccc(-c4cccc(NC(=O)OC(C)(C)C)c4OC)cc3c2C)C2CCS(=O)(=O)C2)c1
|
JJGNEKQWZLSICS-UHFFFAOYSA-N
|
rxn:4:184222:227260
|
COCc1cc(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCCCC3)c3ccccc23)ccc1OC
|
DGVQEVPVVUMSOK-UHFFFAOYSA-N
|
rxn:4:184224:223568
|
Cc1ccc(C(=O)C(C)OC(=O)c2cc(-c3ccccc3)nc3c(C)cc(-c4cnc5c(ccn5[Si](C(C)C)(C(C)C)C(C)C)c4Cl)cc23)cc1
|
SIXCAMGYODCXQW-UHFFFAOYSA-N
|
rxn:4:184423:223829
|
CCOC(=O)c1cc(C#N)c(-c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2C)cc1C(F)F
|
MMVDCGBDMXFLEQ-UHFFFAOYSA-N
|
rxn:4:184448:224682
|
COC(=O)Cc1c(C#N)ccc(C(F)(F)F)c1-c1ccc(C(=O)N2CCCCC2)c(Cl)c1
|
PHIOLJUNGFJESQ-UHFFFAOYSA-N
|
rxn:4:184457:224592
|
COC(=O)Cc1c(C#N)ccc(-c2cc(C3(C#N)CCCCC3)ccc2F)c1C(F)(F)F
|
CESIEEOUYFMSLO-UHFFFAOYSA-N
|
rxn:4:184498:223559
|
CCOC(=O)c1c(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)ccc(C(F)(F)F)c1C#N
|
LKULDQSLBCEYEU-UHFFFAOYSA-N
|
rxn:4:184578:223981
|
CCOC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(CC)CC3)cc2)cc(OC)c1C#N
|
PFCHOWWVGTUAOO-UHFFFAOYSA-N
|
rxn:4:184725:223542
|
CN1CCN(S(=O)(=O)c2cc(-c3ccc(CC#N)cc3OCc3ccccc3)ccc2OC(F)(F)F)CC1
|
DKCKVPLWNJNUEH-UHFFFAOYSA-N
|
rxn:4:184913:224056
|
CCC[C@H]1CC[C@H](c2ccc(-c3ccc(CN4CC(C(=O)OC)C4)c(OC)c3)c(F)c2)CC1
|
BIXCROJGMZIWCC-MXVIHJGJSA-N
|
rxn:4:184943:222639
|
CCN(CC)C(=O)C1(c2ccc(-c3ccc([C@H](C)NC(=O)OC(C)(C)C)cc3)cc2)CC1
|
RLWIVKAUEWTZQF-IBGZPJMESA-N
|
rxn:4:184958:224664
|
CN1CCN(Cc2cc(F)cc(-c3cccc(F)c3OCCCN3CCOCC3)c2)CC1
|
NZHSNFNEKLOMIE-UHFFFAOYSA-N
|
rxn:4:185122:225204
|
COCCN1C(=O)C(=Cc2ccc(-c3ccc(-c4cc(C(F)(F)F)cc(C5CC5)c4C)cc3)o2)SC1=S
|
DFQXMJOFBVNYKS-UHFFFAOYSA-N
|
rxn:4:185129:225287
|
CC(CN1CCCCC1)OC(=O)c1ccccc1-c1cc(Cl)ncc1C(=O)OC(C)(C)C
|
IVTVTVXXFVIIFJ-UHFFFAOYSA-N
|
rxn:4:185131:224063
|
COc1ccc(-c2cc(C3CC3)cc(N3CCCC(C)C3)c2)cc1S(=O)(=O)N(C(C)C)C(C)C
|
ZYSQOTZYLLVXIV-UHFFFAOYSA-N
|
rxn:4:185131:225901
|
COc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2C)cc1S(=O)(=O)N(C(C)C)C(C)C
|
DDPCZSNSQPEBBR-UHFFFAOYSA-N
|
rxn:4:185156:227479
|
CCCOc1ccc(-c2ccc(CN3CCC(C(F)(F)F)CC3)c(C(=O)OC)c2)c(F)n1
|
YDAZWBACISFMQN-UHFFFAOYSA-N
|
rxn:4:185160:223983
|
CCN1CCN(S(=O)(=O)c2ccccc2-c2ccc(C(=O)OC)cc2CN2CCCC(C(F)(F)F)C2)CC1
|
QVCPQHOBJBUVTP-UHFFFAOYSA-N
|
rxn:4:185162:224936
|
CC(C)(C)OC(=O)Cc1ccc(-c2ccc(C(F)(F)F)cc2C2CN(C(=O)OC(C)(C)C)C2)cc1
|
IVNZFTUAIJUSHL-UHFFFAOYSA-N
|
rxn:4:185198:224569
|
COC(=O)c1cc(-c2cc(F)cc(OCC3CCCCC3)c2)ccc1CN1CCC(OC)CC1
|
JUGKTVHHMJGXJS-UHFFFAOYSA-N
|
rxn:4:185220:223896
|
COC(=O)C1(c2ccc(-c3cccc(OC)c3C(=O)N(C(C)C)C(C)C)cc2)CN(Cc2ccccc2)C1
|
ZKHPOZDJPQLELX-UHFFFAOYSA-N
|
rxn:4:185242:225300
|
CCC(CC)C(=O)N1CCCC1c1ccc(-c2ccc(OC3CCOCC3)nc2F)cc1
|
MKFORJXFTSXJFS-UHFFFAOYSA-N
|
rxn:4:185263:224599
|
COc1cc(N2CCC(C(OC)OC)CC2)cc(F)c1-c1cc(C(=O)C2CCCCC2)ccc1F
|
JCFYEDDMJYESKW-UHFFFAOYSA-N
|
rxn:4:185266:222611
|
COc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1ccc(S(=O)(=O)N(CC(C)C)C2CCS(=O)(=O)C2)cc1
|
XRZNZCHQNDWYEE-UHFFFAOYSA-N
|
rxn:4:185284:222887
|
O=C(c1cccc(-c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)C2CCS(=O)(=O)C2)c1)N1CCNCC1
|
CGASJWFLMCTYJO-UHFFFAOYSA-N
|
rxn:4:185302:224403
|
CCN(C1CCCCC1)S(=O)(=O)c1cc(-c2cnc(N3CCOCC3)c(C(F)(F)F)c2)ccc1OC
|
RTJJJHOSQAPLNX-UHFFFAOYSA-N
|
rxn:4:185308:226727
|
CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3cccc(SCC(F)(F)F)c3)cc2)CC1
|
NDGVBDQVAFKARJ-UHFFFAOYSA-N
|
rxn:4:185322:223986
|
CC(C)(C)OC(=O)N1CCC(Oc2cc(-c3cccc(Oc4ccc(F)cc4[N+](=O)[O-])c3)ccc2Cl)CC1
|
KDXFLUUHKYKDGK-UHFFFAOYSA-N
|
rxn:4:185367:222407
|
CCNC(=O)Nc1ccc(-c2cc(C(C)C)ccc2OCC(=O)N2CCC(C)CC2)cc1
|
OXZQWCVLGQZQMH-UHFFFAOYSA-N
|
rxn:4:185371:223662
|
CC(C)(C)OC(=O)N1CCC(Cc2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3[N+](=O)[O-])cc2)CC1
|
KSDGPGRTQKOZKJ-UHFFFAOYSA-N
|
rxn:4:185372:227273
|
CCOC(=O)C1CCN(S(=O)(=O)c2cc(C)c(C)cc2-c2cccc(OC)c2OCC)CC1
|
MTGIINGQDMQAGW-UHFFFAOYSA-N
|
rxn:4:185387:225010
|
CC(C)(C)OC(=O)N1CCC(c2ccc(-c3ccc(F)c(CN4CCCCC4)c3)cc2C(F)(F)F)CC1
|
GQDFRAVZOSZLFM-UHFFFAOYSA-N
|
rxn:4:185398:225757
|
COC(=O)C1=C(C)N(c2cccc(OC)c2)C(=O)C1=Cc1cccc(-c2cc(C(=O)OC)nc(C(C)C)c2)c1
|
PKEGVFKNEBMUBS-UHFFFAOYSA-N
|
rxn:4:185442:228937
|
Cc1c(Cl)ncc(F)c1-c1cc(C2COC2)cc(C2CCN(C(=O)OC(C)(C)C)CC2C)c1
|
DWAPKNGGCPEXEZ-UHFFFAOYSA-N
|
rxn:4:185448:226547
|
COC(=O)c1cc(-c2cc(C3CCOCC3)cc(C3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc1OC
|
HUFHGQNQESYOEY-UHFFFAOYSA-N
|
rxn:4:185491:224059
|
CON=CC(C)C(=O)c1ccc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3OC)c(OC)ccc2c1
|
QPAUBLUWQADXEN-UHFFFAOYSA-N
|
rxn:4:185510:223036
|
COC(=O)c1cc(-c2ccc(NC(=O)C(C)(C)C)nc2)cc2c1N(C(=O)OC(C)(C)C)CC2
|
DILQLJWYHOTWNT-UHFFFAOYSA-N
|
rxn:4:185515:224060
|
COc1c(C(C)(C)C)cc(-c2ccc(OCCCN3C(=O)C(=O)c4cc(C)ccc43)cc2)cc1C(C)(C)C
|
TZKJNQOBGNYDRO-UHFFFAOYSA-N
|
rxn:4:185535:227025
|
CCc1ncc(C2CC2)cc1-c1ccc2c(c1)CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C2
|
UKNAYAAXPLQZPW-QHCPKHFHSA-N
|
rxn:4:185546:223727
|
CCCCCc1ccc(-c2cccc(F)c2-c2cc3c(c(C(=O)OC)c2)OCCN(C(=O)OC(C)(C)C)C3)cc1
|
QIGFDFWCMILUIJ-UHFFFAOYSA-N
|
rxn:4:185589:226491
|
COCCOc1cc(Cl)cc(-c2ccc(OC)c(C=C3Oc4cc(OC(=O)N5CCOCC5)ccc4C3=O)c2)c1
|
POVLCKPTKIVZPT-UHFFFAOYSA-N
|
rxn:4:185600:223057
|
Cc1c(C(=O)N(Cc2ccccc2F)C2CCS(=O)(=O)C2)oc2ccc(-c3cc(Cl)nc(C4CCCNC4)c3)cc12
|
NESUDOUEJCCCQW-UHFFFAOYSA-N
|
rxn:4:185613:226890
|
COc1ccc(CCC(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cc1-c1cc(F)c(C(F)(F)F)cc1Cl
|
XZJKPIFNBWDLBI-UHFFFAOYSA-N
|
rxn:4:185614:225257
|
CCOC(=O)COc1cc(F)cc(-c2cc(CCC(=O)N3CCCC4(C3)OC(=O)c3ccccc34)ccc2OC)c1
|
VUPXRMVDGYXGDP-UHFFFAOYSA-N
|
rxn:4:185813:222466
|
COC(=O)Cc1ccc(F)c(-c2cc(C3CCCCC3)nc(C3CCNCC3)c2)c1C#N
|
DSPFMQIVYYRLQT-UHFFFAOYSA-N
|
rxn:4:185922:224395
|
COC(=O)c1c(-c2cc(N3CCOCC3)cc(C(F)(F)F)c2)ccc(C(F)(F)F)c1C#N
|
NCXSAQUYUMQVGD-UHFFFAOYSA-N
|
rxn:4:186421:223823
|
CC(C)(C)OC(=O)N1CCC(n2cc(-c3cc(C#N)cc(-c4ccccc4OC(F)(F)F)c3)cn2)CC1
|
OAFGUINQWZHQAH-UHFFFAOYSA-N
|
rxn:4:186542:222913
|
O=C(ON1C(=O)CCC1=O)c1cc(-c2ccc(CNS(=O)(=O)C3CC3)cc2)ccc1C(F)(F)F
|
CIULHFZRIGRIPQ-UHFFFAOYSA-N
|
rxn:4:186545:222908
|
CC(C)(C)OC(=O)Nc1cncc(-c2cc(C(=O)ON3C(=O)CCC3=O)c(F)cc2C(F)(F)F)c1
|
XSTLGULKQOUXTF-UHFFFAOYSA-N
|
rxn:4:186629:224285
|
CCCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1-c1ccc(OCCN2CCOCC2)cc1F
|
MPKVODZPCSNRTF-UHFFFAOYSA-N
|
rxn:4:186707:224378
|
O=C(COc1ccc(-c2cnc(N3CCCCC3)c(C(F)(F)F)c2)cc1Cl)N1CCCC1
|
WYMGFDKUUROEMH-UHFFFAOYSA-N
|
rxn:4:186747:223976
|
COC1CN(C(=O)c2c(-c3cc(OC4CCCC4)cc(OC(F)(F)F)c3)cccc2C(F)(F)F)C1
|
LKFLRQFOWVOAGW-UHFFFAOYSA-N
|
rxn:4:186777:224194
|
CCN1CCN(Cc2ccc(-c3cc(OCC4CCC4)c([N+](=O)[O-])cc3C)cc2Cl)CC1
|
OGGUSZWHKHPFBY-UHFFFAOYSA-N
|
rxn:4:186792:222719
|
N#Cc1cccc(-c2cc(C3CCCNC3)nc(C(F)(F)F)c2)c1OCC1CCOCC1
|
FJXXEUPCZUHZPO-UHFFFAOYSA-N
|
rxn:4:186793:224285
|
N#Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2F)c(OCC2CCOCC2)c1
|
RPIMQEURYIHADP-UHFFFAOYSA-N
|
rxn:4:186807:223659
|
CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3cc(OC(F)F)cc(C(=O)N4CCOCC4)c3)cn2)CC1
|
ZMEOXOWBMKQJQW-UHFFFAOYSA-N
|
rxn:4:186822:223893
|
CCN1CCN(CCOc2cccc(-c3cc(C(F)(F)F)cc(S(=O)(=O)N4CC(OC)C4)c3)c2)CC1
|
WCKUBJMSJIHJKC-UHFFFAOYSA-N
|
rxn:4:186909:224193
|
CCN1CCN(Cc2cc(-c3cc(C(F)(F)F)ccc3/C=N/S(=O)C(C)(C)C)ccc2F)CC1
|
RNFDMJDYWSUTEO-OKCVXOCRSA-N
|
rxn:4:186998:225166
|
N#Cc1cc(-c2ccc(C(=O)N3CCCC3)c(F)c2)ccc1OCC1CCC(F)(F)CC1
|
YPRWWQPPXYHWNZ-UHFFFAOYSA-N
|
rxn:4:187083:223740
|
CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(CN3CCCCC3)c(OC(F)(F)F)c2)c2ccccc2c1
|
CVVHNJYYYSSGCO-UHFFFAOYSA-N
|
rxn:4:187116:224759
|
Cc1cc(-c2cc(F)cc(C(=O)N3CCOCC3)c2)c(OCC2CCOCC2)c([N+](=O)[O-])c1
|
BJMXVLXMMMMBJC-UHFFFAOYSA-N
|
rxn:4:187158:225592
|
O=C(CS(=O)(=O)c1cccc(-c2cc(F)ccc2CN2CCCC2)c1)N1CCC(F)(F)CC1
|
TWBTZDAMGGPUMW-UHFFFAOYSA-N
|
rxn:4:187192:224061
|
CCCC1CCC(c2ccc(-c3ccc([C@H](C)N4CCC[C@H]4C(=O)OC)cc3)c(F)c2)CC1
|
ATSJFSODVRYDTP-YZJYDPSMSA-N
|
rxn:4:187208:224283
|
CC(C)(C)OC(=O)N1CC(c2cc(Cl)cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)c2)C1
|
BFDUFRKAOCOJOO-UHFFFAOYSA-N
|
rxn:4:187218:222582
|
O=C(NCCN1CCOCC1)c1cccc(-c2ccc(CCN3CCC(C(F)(F)F)CC3)cc2)c1
|
VBTXJXFJKFDRAD-UHFFFAOYSA-N
|
rxn:4:187226:225180
|
CC(C)C(=O)N(c1ccc(-c2ccc(C(=O)N3CCCC3)cc2Cl)cc1)C1C=CS(=O)(=O)C1
|
NUCCDBBFAOSFMI-UHFFFAOYSA-N
|
rxn:4:187245:222582
|
COC(=O)c1cc(-c2cccc(C(=O)NCCN3CCOCC3)c2)ccc1CN1CCC(F)(F)CC1
|
UHVNRTXYYBAICW-UHFFFAOYSA-N
|
rxn:4:187254:225990
|
CCCCn1nc(C(F)(F)F)cc1-c1cc(CCN2CCCC(C(F)(F)F)C2)ccc1F
|
AAVPPCURDHRDJS-UHFFFAOYSA-N
|
rxn:4:187276:223474
|
O=S(=O)(c1cc(-c2ccc(OCc3ccccc3)c(C34CC5CC(CC(C5)C3)C4)c2)cc(C(F)(F)F)c1)N1CCC(C(F)(F)F)CC1
|
AGQGVGSCDKRMHX-UHFFFAOYSA-N
|
rxn:4:187311:222854
|
COc1ccc(C2CCCNC2)cc1-c1cc(Cl)cc(F)c1OCCN1CCCC(C)C1
|
FVPXOFBNAAKNRV-UHFFFAOYSA-N
|
rxn:4:187323:224886
|
CC1CCN(Cc2ccc(-c3ccc(CN4CCC(C)CC4)c(OC(F)(F)F)c3)cc2)CC1
|
LXYLKSXERNZWEU-UHFFFAOYSA-N
|
rxn:4:187353:224325
|
CC(C)[Si](c1nc(-c2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)co1)(C(C)C)C(C)C
|
BEJXXSKQUGIZPZ-UHFFFAOYSA-N
|
rxn:4:187379:224587
|
CC1CCN(Cc2ccc(-c3ccccc3S(=O)(=O)CC(=O)N3CCC(C)CC3)cc2F)CC1
|
GJHLACFIRPYFSU-UHFFFAOYSA-N
|
rxn:4:187396:224255
|
CC1CCCN(C(=O)c2cc(F)cc(-c3ccc(OCc4ccc(Cl)cc4)c(C=C4SC(=S)N(C)C4=O)c3)c2)C1
|
SEEAFFKCVAFZKF-UHFFFAOYSA-N
|
rxn:4:187408:224194
|
CCN1CCN(Cc2ccc(-c3ccc(S(=O)(=O)CC(C)N4CCCCC4)cc3)cc2Cl)CC1
|
HSPHXWFCOYCWPA-UHFFFAOYSA-N
|
rxn:4:187415:222815
|
CC(C)C(=O)NS(=O)(=O)c1ccc(-c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3)o2)cc1
|
XUVZJOHNJJUMMV-UHFFFAOYSA-N
|
rxn:4:187426:223813
|
COC(=O)c1cc(-c2ccc(CN3CCC4(CC3)OCCO4)c(F)c2)ccc1CN1CCC(C)CC1
|
VHWHQPKHRUTQAO-UHFFFAOYSA-N
|
rxn:4:187437:222905
|
Cc1ccc(C2CN(C(=O)OC(C)(C)C)C2)c(-c2cccnc2NC(=O)OC(C)(C)C)c1
|
IYUFCEXJBWIKQN-UHFFFAOYSA-N
|
rxn:4:187491:222936
|
CCC(=O)NS(=O)(=O)c1ccc(-c2ccc(OCC(=O)N3CC(C)OC(C)(C)C3)cc2)cc1
|
AMKKTUOFALQZSS-UHFFFAOYSA-N
|
rxn:4:187542:224959
|
COc1cc(-c2ccc(OCC3CCCCO3)cc2)cc(OC)c1CN1CCC(C)CC1
|
BRPHBPXRIURLSI-UHFFFAOYSA-N
|
rxn:4:187570:223893
|
CCN1CCN(CCOc2cccc(-c3c(C)cc(OCC(=O)N4CCC(C)CC4)cc3C)c2)CC1
|
QSAYUMKYKUACBK-UHFFFAOYSA-N
|
rxn:4:187622:224741
|
COc1cc(C2OCCO2)cc(OC)c1-c1cc(CN2CCC(C)CC2)ccc1OC(C)C
|
UWAAWQPICHGULD-UHFFFAOYSA-N
|
rxn:4:187623:224656
|
COc1ccc(-c2cccc(OC(C)C)c2CN2CCCCC2C)c(F)c1OC1CCCC1
|
ZZARVVOVNUSIOW-UHFFFAOYSA-N
|
rxn:4:187624:223686
|
CC1CCCN(Cc2c(OC(C)C)cccc2-c2ccc(O[Si](C)(C)C(C)(C)C)c(OC(F)(F)F)c2)C1
|
YMVLWFPQMNBWQU-UHFFFAOYSA-N
|
rxn:4:187624:224595
|
COc1cc(N2CCCC(C)C2)ccc1-c1cccc(OC(C)C)c1CN1CCCC(C)C1
|
NBLGOSCXVNXDSY-UHFFFAOYSA-N
|
rxn:4:187625:224742
|
COc1cc(OC)c(C2OCCO2)cc1-c1cccc(OC(C)C)c1CN1CCC(C)CC1
|
YCXQGXUIMALZPJ-UHFFFAOYSA-N
|
rxn:4:187630:225522
|
CCCCOc1cc(OC)cc(-c2ccc(CCC(=O)N3CCC(=C4CCC4)CC3)cc2)c1
|
XGRBMBPIOJYRHK-UHFFFAOYSA-N
|
rxn:4:187633:222922
|
CC(C)(C)NS(=O)(=O)c1ccccc1-c1cccc(C2(C)CN(C(=O)OC(C)(C)C)CCO2)c1
|
BCPFAHSCPPNXNC-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.