| Molecule_ID,SMILES,InChI_Key |
| rxn:4:177876:225468,COc1cccc(C(=O)c2ccccc2-c2ccc(-c3ccccc3C)nc2)c1,DAYOIJFVNPKMJY-UHFFFAOYSA-N |
| rxn:2:145515:130413,CCCC(NCC(C)CN(C)c1ccc2[nH]c(=O)oc2c1)c1ccc(C)s1,BSEIOPVNNFIZIX-UHFFFAOYSA-N |
| rxn:2:132195:172181,COc1cc(C)cc(-c2cccc(C(C)NC(C)Cc3cccc(OC4CCCCC4)c3)c2C)c1,YDPANEFCYMHICR-UHFFFAOYSA-N |
| rxn:4:177079:224885,CC1CCN(Cc2ccccc2-c2ccc(C(F)(F)F)c(OC3CC3)c2)CC1,SXXRVKWRXLRMED-UHFFFAOYSA-N |
| rxn:2:85745:96467,CCc1ccc(C(CC(C)Nc2ccc(Sc3nc(C)cs3)cc2)N(C)C)cc1,ZIFYDTCRQHRZFU-UHFFFAOYSA-N |
| rxn:4:200988:223588,COC(OC)c1cc2cc(-c3cnc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)cnc2n1S(=O)(=O)c1ccccc1,LODOMPYHCGOAKM-UHFFFAOYSA-N |
| rxn:4:180174:227665,Cc1cc(-c2ccc(C[Si](C)(C)C)cc2)ccc1C(F)(F)F,VLBQEEVVFSWWCJ-UHFFFAOYSA-N |
| rxn:2:88914:69181,Cc1ccc(-n2nc(C)c(C)c2NC2CCN(Cc3ccccc3)C2(C)C)cc1,UJXGHANULLZENU-UHFFFAOYSA-N |
| rxn:2:89622:172608,Cc1ccc(-c2cccc3c2C(NCC2CCn4cccc42)CC3)c(C)c1,UMIJTGIRAWTVIP-UHFFFAOYSA-N |
| rxn:4:185169:223674,O=C(c1ccc(-c2ccc(COc3cc(C(F)(F)F)ccc3Cl)cc2)cc1)N(Cc1ccco1)C1CCS(=O)(=O)C1,PXKSBHGCNWCBMF-UHFFFAOYSA-N |
| rxn:2:76292:163156,Cc1ccc(-c2ccc3c(c2)CCO3)c(C(C)NC(C)CC2CCCCO2)c1,HXOHKQDWLCBFDL-UHFFFAOYSA-N |
| rxn:2:92336:137597,COc1ccc(C2CC2NC2CC(C)(SC)CCC2C(C)C)c(OC)c1,SWEGNNPIXGUIGY-UHFFFAOYSA-N |
| rxn:2:113507:173057,Cc1ccc2ncc(-c3csc(C(C)Nc4ccc5c(c4)N(C(C)C)CC5)c3)cc2c1,ZKCFAPCSBFGJGE-UHFFFAOYSA-N |
| rxn:2:102354:169963,Cc1cc2occc(=O)c2cc1-c1ccc(C(C)Nn2c(C(C)C)n[nH]c2=O)s1,LMOWFFAGPGGWNT-UHFFFAOYSA-N |
| rxn:4:208488:228442,COc1cc(Cl)c(F)cc1-c1cc(C)n(C)c1C#N,DXEKTZOLRJERKK-UHFFFAOYSA-N |
| rxn:2:75732:155886,CC1(C)CC(NCc2cc3n(n2)CC(c2cccs2)OC3)c2cc(-c3ccc4ncnn4c3)ccc2O1,YKTGPUJIZQYFKI-UHFFFAOYSA-N |
| rxn:2:115576:154417,COc1ccc(C(NCC23CC(C2)C3)c2ccccc2SC)cc1,FDHZDGCAQBYEOR-UHFFFAOYSA-N |
| rxn:4:216874:223516,Cc1ccc(N(c2ccc(C)cc2)c2ccccc2-c2ccc(-c3nccc(F)n3)nc2)cc1,MGYQRDWOGZKZFT-UHFFFAOYSA-N |
| rxn:1:58519:2077,CC1(C(=O)c2cn(CCCc3ccc(-c4ccc(Cl)cc4)o3)nn2)CCCNC1,XUFGSPJYYTVDKZ-UHFFFAOYSA-N |
| rxn:5:195299:226325:228562,CCC(C)c1csc(-c2ncc(-c3ccc(C(C)(C)C#N)cc3F)cc2OC)c1,CHVKBDLFHZRXKT-UHFFFAOYSA-N |
| rxn:1:61644:6937,NCCc1cc(-c2cnccn2)nn1Cc1cn([C@@H]2[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](CO)[C@H](O)[C@@H]2O)nn1,CUFIAVNCUDUNSG-OYTPZHDJSA-N |
| rxn:4:186379:225239,N#Cc1ccc(-c2ccc(-c3ccccc3F)nc2F)cc1OCc1ccccc1,NTOOQBABIPDEPS-UHFFFAOYSA-N |
| rxn:4:208228:229285,COc1ncnc(-c2cccn2C)c1Cl,DPXKQSTYMASPMD-UHFFFAOYSA-N |
| rxn:5:190768:228670:225624,COc1ccc(-c2ccc(-c3ccc(OC(=O)c4cccc(-c5ccc6oncc6c5)c4)c4ncccc34)s2)cc1,UPCVPRYHXZTXKQ-UHFFFAOYSA-N |
| rxn:1:59004:5672,COc1cc(OC)cc(OC2(c3cn(CCCCc4ncc(N)cc4C)nn3)CCCC2)c1,APIKEHHBGSAWRL-UHFFFAOYSA-N |
| rxn:5:194610:227535:225886,CCOc1cc(F)c(F)cc1-c1cn(S(=O)(=O)c2ccc(C)cc2)c2cccc(-c3ccc4c(ccn4S(C)(=O)=O)c3)c12,VPMJAPJGYSQDRZ-UHFFFAOYSA-N |
| rxn:2:165164:145923,Cc1ccc(-c2cnc(N3CCC(Nc4cc(C5(C)COC5)nn4-c4ccccc4)C3)nc2)cc1,DNWLITFBQPAAGC-UHFFFAOYSA-N |
| rxn:3:43040:8709:83272,CC(C)[C@@H](NC(=O)c1cc(C#CCn2cc(-c3ccc(C(F)F)nc3)nn2)cnc1F)c1ccsc1,MDGKFKCNCCEVPR-JOCHJYFZSA-N |
| rxn:1:64973:22908,Nc1cc(C2CNC2)nn1-c1cncc(-c2cn(CC3CC(=O)N(c4ncc(Br)cc4Br)C3)nn2)c1,MPIIIGUYBCEDMW-UHFFFAOYSA-N |
| rxn:1:46365:33292,Cc1cc(C=CCCn2cc(CN3CCN(S(=O)(=O)c4ccc(N)cc4)CC3)nn2)cnc1C(=O)O,JOUFSXHFZWARHX-UHFFFAOYSA-N |
| rxn:5:194145:226597:228198,COC(=O)c1cc2c(-c3cc(F)c(OC(C)C)c(F)c3)cc(-c3cnc(C(C)C)nc3C)cc2[nH]1,YLQDOUQTWBOSOB-UHFFFAOYSA-N |
| rxn:5:197522:229073:226749,COc1cnccc1-c1ccc2nc(-c3c(OC)cccc3C(F)(F)F)c(C(C)=O)cc2c1,CEUKZSFPXSKTQE-UHFFFAOYSA-N |
| rxn:4:184873:226793,CCN(C)C(=O)c1cc(OC)c(OC)cc1-c1cnn(-c2ccc(F)cn2)c1,FWKWMYMTEZQFND-UHFFFAOYSA-N |
| rxn:4:222296:224654,CC(C)(C)[Si](C)(C)Oc1cc(-c2cnc(OCC3CCCN(c4ccc5nncn5n4)C3)nc2)ccc1F,FAHRDNBKTNNVDL-UHFFFAOYSA-N |
| rxn:4:198987:228236,Cc1cccc2c(-c3ccnc(F)c3C3CC3)nccc12,AIINGINQKDWPMD-UHFFFAOYSA-N |
| rxn:1:58437:17458,CCOc1ccc(-n2nc(-c3cn(CCCc4ccc5c(c4)C(=O)CCC5)nn3)cc2C2CCCCC2)cc1,DTALUJLXBYRAPJ-UHFFFAOYSA-N |
| rxn:2:110922:164032,CC(Nc1nc(-c2nc(C3CCCC3)no2)n[nH]1)c1ccccc1-c1ccc2conc2c1,PCOSNHZMZRNCGX-UHFFFAOYSA-N |
| rxn:2:139535:147522,CCOCc1ccc(NC(C)c2ccc3c(OCC(C)C)nn(C)c3c2)c2cccnc12,NKZFGKWKRNZAFW-UHFFFAOYSA-N |
| rxn:5:198653:228532:228235,CC(C)c1c(-c2cccc3nccc(-c4ccc5sccc5c4)c23)ccnc1F,CFNXLBNDSCIUFD-UHFFFAOYSA-N |
| rxn:5:197429:228617:228337,CCOc1cc(F)c(-c2ccc(-c3c(C)cccc3OC)c3[nH]cc(C(C)=O)c23)cn1,LUJOSEPJUDJDQK-UHFFFAOYSA-N |
| rxn:5:181736:226073:227370,N#Cc1ccc2cc(-c3ccccc3-c3ccc(-c4ccc(OC5CC5)c(F)c4)cc3)ccc2c1,ORGHZZOVVRNXKI-UHFFFAOYSA-N |
| rxn:5:194507:226201:228967,CC(C)n1cc2cc(-c3cc(-c4cn(C)nc4C(F)F)cc4c3ccn4S(=O)(=O)c3ccccc3)ccc2n1,NSMUEUVEUNIJIV-UHFFFAOYSA-N |
| rxn:3:44520:544:88939,CCC(C)C(C)CNC(=O)c1cc(C#CCCn2cc(-c3cc(F)ccc3C#N)nn2)ccn1,JCVJIFOPHXASDW-UHFFFAOYSA-N |
| rxn:3:50672:39010:68828,Cc1cncc(-c2cn(CC3C(c4cc(F)ccc4C(=O)Nc4cccc(Oc5ccsc5)c4)C3(F)F)nn2)n1,VLZVUVQSZOWJOQ-UHFFFAOYSA-N |
| rxn:3:56439:27843:113648,Cc1ccc2nc(-c3cn(CC4CC4c4cc(F)ccc4CC(=O)NCC(C)CC#CC(C)(C)C)nn3)ccc2c1,ZOQXDHJQKCKQJB-UHFFFAOYSA-N |
| rxn:1:40271:16779,CCSc1cccc(C=CCn2cc(-c3cnn(CC(F)(F)F)c3C)nn2)c1,MCRUOFIXYHQWSW-UHFFFAOYSA-N |
| rxn:3:45855:32167:148883,COc1ccc2c(NC(=O)c3ccccc3C=CCCn3cc(-c4cnnn4C(F)F)nn3)cc3ccccc3c2c1,DXNZAYSSJZTMAI-UHFFFAOYSA-N |
| rxn:4:214948:223183,CCOC(=O)c1nnc2ccc(-c3ccc(S(=O)(=O)NC)cc3C)cn12,ZLPOFOYLEUQGHR-UHFFFAOYSA-N |
| rxn:4:216391:223869,CCOc1ccc(-c2cnc(C#N)nc2Cl)cc1OCc1ccccc1,NNKYTRCTCIUFDG-UHFFFAOYSA-N |
| rxn:5:179756:228816:227438,Cc1nc(C)c(-c2ccccc2Oc2cccc(-c3ccnc(C4CCOC4)c3)c2)c(C)n1,GVIZKTCIHZZIFJ-UHFFFAOYSA-N |
| rxn:3:44731:15566:82253,Cc1c(C#CCCn2cc(Cn3cc(C#N)c(CC4CCC4)n3)nn2)cccc1C(=O)NCC1CC2(CCCCC2)C1,DJPAIAIFVLFJGU-UHFFFAOYSA-N |
| rxn:1:51480:21146,COc1ccc(C(C)n2nc(C3CCCCC3)cc2-c2cn(CC3C(c4cccc5c4oc4ccccc45)C3(F)F)nn2)cc1F,FWNSIXGZUUAYLO-UHFFFAOYSA-N |
| rxn:5:181959:226192:228663,Cc1ccccc1-c1csc(-c2ccc(-c3cccc(-c4nc5ccccc5s4)c3C)cc2)c1,FQYFIWULAAOEEC-UHFFFAOYSA-N |
| rxn:4:211954:222684,Cc1n[nH]c2cccc(-c3ccc(OCCN4CCNCC4)c(Cl)c3)c12,DKESUFQNZIKWBY-UHFFFAOYSA-N |
| rxn:5:198280:227528:229201,COC(=O)c1ccc(-c2cc(-c3ccccc3C)cnc2C)cc1F,RRFVXASCVGTREH-UHFFFAOYSA-N |
| rxn:3:62762:23171:99714,CS[C@@H]1CCCC[C@H]1NC(=O)C(c1cc(C)cc(C)c1)N1CC(Cn2cc(C3CCN(C4CCC4)CC3)nn2)CC1=O,UKUSMGLINNSUPY-PUZVDJLASA-N |
| rxn:2:161294:171222,CCc1c(CNC(C)c2ccc(-c3ccnc(OC(C)(C)C)c3)cc2C)cnn1-c1ccnc(C)c1C,KXXQUFANBQNPGA-UHFFFAOYSA-N |
| rxn:1:53837:32239,Cc1nc2c(F)c(-c3cn(CCC4C(c5cc(Br)ncc5F)C4(F)F)nn3)ccc2n1C,UGGWTBDVFWGCBR-UHFFFAOYSA-N |
| rxn:1:48226:7704,COc1cncc(-c2cn(CC(O)C(O)c3ccc(Br)cc3OC)nn2)n1,OQXIZSDSHDHSKO-UHFFFAOYSA-N |
| rxn:1:55786:33650,CN(Cc1cn(CC2CC2c2cc(F)ccc2CN)nn1)S(=O)(=O)c1ccccc1Cl,ZINXPZWLSYXFPG-UHFFFAOYSA-N |
| rxn:5:181746:227802:226040,Cc1c(-c2ccccc2-c2ccc(-c3c(F)c(F)c(F)c(F)c3F)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-],HNUMBIDIWUYARL-UHFFFAOYSA-N |
| rxn:1:58091:39159,CCc1c(C)n(Cc2cn(CCCc3ccc(S(C)(=O)=O)cc3)nn2)c2nc3ccccc3n2c1=O,KXFLOXGSQUJTAN-UHFFFAOYSA-N |
| rxn:1:61632:33257,O=C(Nc1cccc(-c2cn([C@@H]3[C@H](Oc4ccc([N+](=O)[O-])cc4Cl)O[C@H](CO)[C@H](O)[C@@H]3O)nn2)c1)C(F)(F)c1ccccc1,HYVKUNMBUSFCGT-RSFKBIFASA-N |
| rxn:3:43541:20214:113539,Cc1cc(C)cc([C@H](NC(=O)c2ccc(C#CCn3cc(-c4cc(C(C)C)nn4C(C)C4CCCC4)nn3)c(C(F)(F)F)c2)C2CC2)c1,FNECBXDFLHBVDE-SLOOROQESA-N |
| rxn:1:57087:18780,CCCc1ccc(C(C)n2nccc2-c2cn(CCCc3ncc(Br)cn3)nn2)cc1,PZGNBJRESATECL-UHFFFAOYSA-N |
| rxn:5:198200:229286:223088,Cn1ccc(-c2c[n+]([O-])ccc2-c2ccnc3[nH]c(C(F)(F)F)cc23)c1,SCBXXSILNCBIBQ-UHFFFAOYSA-N |
| rxn:5:199058:228603:225672,CC(=O)c1cccc(-c2c(C)ccc3c(-c4cc(F)nc(C5CCCCC5)c4)ccnc23)c1,GPXACWJKVRUJNU-UHFFFAOYSA-N |
| rxn:4:189986:224553,COc1cc(CN2CCOCC2)ccc1-c1ccc(OCc2ccccc2)cc1Cl,USCWJPCPCHMYPO-UHFFFAOYSA-N |
| rxn:4:202368:222980,COC(=O)CCn1ncc2ccc(-c3ccc(CN4CCNCC4)cc3)cc21,HWKZAJWTUJIYFE-UHFFFAOYSA-N |
| rxn:2:145812:82495,COC(CNCCc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1,LUHVVSPIYIDHSE-UHFFFAOYSA-N |
| rxn:4:191110:224029,Cc1ccc(S(=O)(=O)c2cc3ccccc3oc2=Nc2ccc(-c3ccc4cc(-c5ccccc5)ccc4c3)cc2)cc1,AWJUIDKOFVVKRL-UHFFFAOYSA-N |
| rxn:4:199727:224917,Cc1ccc(Sc2c(C)nn(C(=O)COc3ccccc3-c3ccc(N4CCC(C)CC4)cc3C)c2C)cc1,RBBANHNUZMQWLN-UHFFFAOYSA-N |
| rxn:1:57226:17215,Cc1ccc(CCCn2cc(Cn3c(=NC(=O)c4c(C)cnn4C)sc4cc(F)ccc43)nn2)cc1F,SJOUZLXNVIGPEI-UHFFFAOYSA-N |
| rxn:5:195637:223090:226588,Cc1cc([N+](=O)[O-])cc(-c2cc(OC3CCC3)ncc2F)c1-c1ccc2[nH]nc(C(F)(F)F)c2c1,IIQWTLNIPNZPGK-UHFFFAOYSA-N |
| rxn:2:141562:89853,c1c(CNC2CCCC2CC2CC2)c(CC2CCCC2)nn1C1CCCC1,AQLXDNJMOVQBMF-UHFFFAOYSA-N |
| rxn:2:122718:160030,CCc1nn(CC2CC2)cc1CNC1CCc2ccc(-c3cccc4ncnn34)cc21,IZJLVWVIQNVMIE-UHFFFAOYSA-N |
| rxn:5:179760:227848:222992,OC1CCCCN1c1ccc(-c2cccc(Sc3ccc(-c4cccc5cccnc45)cc3)c2)cc1,HUCMHVUQUCONKA-UHFFFAOYSA-N |
| rxn:2:119055:169083,Cc1cc(-c2scnc2C)ccc1CNC(C)c1ccccc1C(F)(F)C(=N)SC1CCCC1,MWWDDGKEZXJOOJ-UHFFFAOYSA-N |
| rxn:5:194507:227930:228514,O=S(=O)(c1ccccc1)n1ccc2c(-c3cccc(OC4CC4)c3)cc(-c3cccc(C4CC4)c3)cc21,AAGHNACDUJVHCG-UHFFFAOYSA-N |
| rxn:1:64232:31329,Cc1cccc(-c2cn(CC3CC(=O)N(Cc4cccc5[nH]ncc45)C3)nn2)c1C(=O)O,NFJKQFBQNVEKPG-UHFFFAOYSA-N |
| rxn:4:192176:227195,O=[N+]([O-])c1cc(-c2cc(F)cc3ccncc23)ccc1C1CC1,GEKZKGSUEHWYSJ-UHFFFAOYSA-N |
| rxn:3:56432:17882:90730,Cc1cc(C)nc(-n2nccc2-c2cn(CC3CC3c3ccc(F)c(CC(=O)NCC(C)(F)c4ccccc4)c3)nn2)c1,YRHVIAYEPMBTJE-UHFFFAOYSA-N |
| rxn:2:143804:91384,Cc1nn(-c2ncnc3c2cnn3C)c(C)c1NC1CCC(Cc2ccc3c(c2)CCCC3)CC1,FDHHJLAXUMCKRE-UHFFFAOYSA-N |
| rxn:5:192174:228737:227656,COc1ccc(-c2cnc(OC(C)C)c(-c3cc(N4CCOCC4)cs3)c2)c(C)n1,ZUYSZFFHHNXQFN-UHFFFAOYSA-N |
| rxn:2:132807:163861,Cc1ccc(C(NC2CCc3c(-c4cccc(C)c4)cccc32)c2cccs2)cc1,HVKOVDXZNLBIGC-UHFFFAOYSA-N |
| rxn:4:209319:225243,Cc1cc(-c2ccccc2-c2cccnc2-c2ccc(F)c(F)c2)[nH]n1,IJLVPPZTRBSCJX-UHFFFAOYSA-N |
| rxn:3:63255:17601:87454,CCC(NC(=O)c1ccc(OC)cc1N1CC(Cn2cc(-c3cc(C4CC4)n(C)n3)nn2)CC1=O)c1cc(C)ccc1C,JUDQORIJHCJPEG-UHFFFAOYSA-N |
| rxn:3:46053:2541:87355,O=C(Nc1ccccc1OC1CCCCCC1)c1cncc(C=CCCn2cc(-c3cccc(C(F)(F)F)n3)nn2)c1,DDHWLLGERMGLMR-UHFFFAOYSA-N |
| rxn:1:46363:30482,Cc1ccc(F)c(CN2CCCCOc3ccccc3C(=O)N(C)CC3(CCC2)CCN(C(=O)c2cn(CCC=Cc4ccc(N)c(C(=O)O)c4)nn2)CC3)c1,OBMLCRWYPOORHW-UHFFFAOYSA-N |
| rxn:2:157865:67566,CC1CSc2ccccc2C1NCc1cc2cc(-c3ccccc3)ccc2o1,TYHKPZINAHNCGW-UHFFFAOYSA-N |
| rxn:4:207002:222985,COc1cc(-c2ccc(C3CCCNC3)nc2C)cc(N2CCN(C)CC2)c1,OZZCVEJNJFDQBQ-UHFFFAOYSA-N |
| rxn:1:60410:21107,Cc1cc(C)cc(Cn2nc(C3CCC3)cc2-c2cn(-c3ccccc3C(F)(F)c3nc4cc(Cl)cc(Br)c4o3)nn2)c1,UCQZRBUPEGXLHX-UHFFFAOYSA-N |
| rxn:3:60397:18768:142148,CCc1ccc(C(C)n2nccc2-c2cn(-c3cccc(C(F)(F)c4nc5cc(C(=O)NC6c7cscc7CC6C)ccc5o4)c3)nn2)cc1,ZYWIPENPYWCMIG-UHFFFAOYSA-N |
| rxn:5:193054:226968:227641,Cc1nn(-c2ccco2)cc1-c1c(C(=O)N2CCCC2)cccc1-c1ccc2c(c1)OC(C)(C)C2,WNDAPBLBSCAFOB-UHFFFAOYSA-N |
| rxn:4:195789:227450,COc1c(C)cc(-c2cccc(C3CC3(F)F)c2)nc1Cl,NZZUYFSLMPAWGG-UHFFFAOYSA-N |
| rxn:1:64771:36947,Cc1c(-c2cccc(OCc3cn(CC4CC(=O)N(c5ccc(Br)c(Cl)c5[N+](=O)[O-])C4)nn3)c2)ccc2c1cnn2C,NYOOADLTSKXYLF-UHFFFAOYSA-N |
| rxn:3:56436:16286:77864,COC1CC(NC(=O)Cc2ccc(C3CC3Cn3cc(-c4cnn(-c5ccc(F)cc5)c4C(C)C)nn3)cc2F)C1(C)C,UGPOOYLXOKRFCS-UHFFFAOYSA-N |
| rxn:2:86990:169992,Cc1ccc(Cn2ncc(C)c2NC(C)c2sc(-c3c(C)c(C)cc(C)c3C)nc2C)s1,KCYFPGKYKBKWNG-UHFFFAOYSA-N |
| rxn:2:89404:172100,Cc1cccc(C(NCC(c2ccccn2)N2CCCSCC2)c2cccc(CN3CCCC3)c2)c1C,QFJJQONCCGAPSE-UHFFFAOYSA-N |
| rxn:3:42680:29586:86692,CC=C(C)c1cn(CC#Cc2ccc(C(=O)NC3COc4c(C)cc(C(C)(C)C)cc43)nc2)nn1,LEFWSMKFRRGGDB-UHFFFAOYSA-N |
| rxn:5:195080:229298:228023,O=[N+]([O-])c1cccc(-c2ccc3nccnc3c2)c1-c1cnccn1,QHLPQNYSUASWFE-UHFFFAOYSA-N |
| rxn:5:178846:228263:227197,COC(=O)c1ccc(-c2ccc3c(c2)C(=O)N(C)C3)cc1-c1ccc(C(C)(F)F)cc1,BHCYFTNORAICSW-UHFFFAOYSA-N |
| rxn:5:198246:228617:226748,COc1cc(C(F)(F)F)ccc1-c1ccnc(-c2c(C)cccc2OC)c1C,AWSDEBCEGFXDFR-UHFFFAOYSA-N |
| rxn:5:195436:227738:226849,COc1nccc(-c2cc(-c3cc(C(F)(F)F)ncc3C)cc(C(C)=O)n2)c1C(F)(F)F,OCTNSIZBONJDLS-UHFFFAOYSA-N |
| rxn:1:63681:37231,COc1nccc(-c2cccc(-c3cn(CCCN4CCSCC4)nn3)c2F)c1OC,HZZYYBZIQGFIHH-UHFFFAOYSA-N |
| rxn:1:51962:15493,N#Cc1ccc(C2CC2CCn2cc(-c3cn(-c4ccccc4)nc3C3CCCC3)nn2)cn1,UDIIKFLNLDSUPW-UHFFFAOYSA-N |
| rxn:2:90658:153992,Cc1ccc(-c2ccccc2C(C)NC(C)Cc2nc(CC3CCCO3)no2)cc1,ZQAYGXKGTMEPPP-UHFFFAOYSA-N |
| rxn:2:76850:160312,FC(F)(c1ccc2c(c1)C(N[C@H]1CC[C@H](c3nc4ccccc4o3)CC1)c1ccccc1-2)c1nnn[nH]1,ZNRWLDGRKMUGBT-AYJVVXMVSA-N |
| rxn:2:125751:119956,CCC1CCc2ccccc2C1NCC#Cc1cscn1,SCVWWKLNDFYKQQ-UHFFFAOYSA-N |
| rxn:3:50658:29051:117395,CC1CC(C)Oc2cc(C(C)NC(=O)c3ccc(C4C(Cn5cc(-c6cnc7c(c6)CCCN7C)nn5)C4(F)F)c(F)c3)ccc2O1,BPAXPGRMIJPAJG-UHFFFAOYSA-N |
| rxn:3:43162:19497:85564,Cc1cc(-c2ccccc2)cc(NC(=O)Cc2cc(C#CCn3cc(-c4cnn(Cc5c(C)cccc5C)c4)nn3)ccc2F)c1C,DZSBGCUMJGXZFM-UHFFFAOYSA-N |
| rxn:4:221496:228467,COC(=O)c1cc(-c2cncc(C(=O)N3CCN(C(=O)c4cnn5ccccc45)CC3)c2)c(F)s1,FACBFMALAJZPIU-UHFFFAOYSA-N |
| rxn:2:94001:167106,CC(NCCc1c(C2CCC2)n[nH]c1C1CCCC1)c1cccnc1-c1cccc2ccoc12,HOJCXFQLVSFRED-UHFFFAOYSA-N |
| rxn:3:40740:7657:99736,O=C(NCc1ccc(S(=O)(=O)F)cc1)c1cc(C=CCn2cc(-c3nc4c(s3)CCC4)nn2)ccc1F,FBAJYDUABQXSMS-UHFFFAOYSA-N |
| rxn:4:187040:223034,COc1ccc(-c2cncc(C(=O)NC(C)(C)C)c2)c(CN(C)C2CCC2)c1,QGWYPSCLSNRGEJ-UHFFFAOYSA-N |
| rxn:1:56638:35330,CC(NC(=O)c1cn2ccsc2n1)c1cn(CC2CC2c2cccc(C3OCCO3)c2)nn1,NPKFTJJRJSCNON-UHFFFAOYSA-N |
| rxn:4:175880:226307,COCc1cc(C)cc(-c2cccc(C(=O)CCc3ccccc3C)c2)c1OC,XDHZLKLVPDEAIF-UHFFFAOYSA-N |
| rxn:2:124121:72704,Cn1cc(N2CCCC(NC3CCCOC3(C)C)C2)cn1,DWVVBMIQRZQONH-UHFFFAOYSA-N |
| rxn:5:199106:227952:228107,CCC(C)c1ncncc1-c1ccnc2ccc(-c3cc(C)c(C#N)cc3C)c(C)c12,KGYZTUCMQHINQL-UHFFFAOYSA-N |
| rxn:3:41473:18274:132613,Cc1ccc(-n2cc(C3CC3)c(-c3cn(CC=Cc4ccc(-c5ccc(C(=O)NCc6csc7c6CCOC7)o5)cc4)nn3)n2)cc1,CRLTZZZEWMIWFZ-UHFFFAOYSA-N |
| rxn:5:190586:226411:227168,CCOC(=O)c1cc2c(-c3ccc(N4CCOCC4)cc3)c(-c3cc(F)cc4cccnc34)ccc2[nH]1,NFSJRHAADSNFRZ-UHFFFAOYSA-N |
| rxn:3:42442:27859:116632,CC(C)c1ccc2cc(-c3cn(CC#Cc4ccccc4C(=O)Nc4ccc(OCc5ccccc5)cc4)nn3)ccc2n1,GRTJGJQRTJBVEN-UHFFFAOYSA-N |
| rxn:1:45050:25761,Cc1cc(C)n(CCCN2CC(c3cn(CCC#Cc4ccc5nc(Cl)ccc5c4)nn3)CC2=O)n1,XGTGZIIKKRITAL-UHFFFAOYSA-N |
| rxn:1:46763:15398,Oc1c(C=CCCn2cc(-c3ccc(-n4cc(I)cn4)cc3)nn2)cc(Cl)c2cccnc12,UEXMUULEIHQMIS-UHFFFAOYSA-N |
| rxn:5:197125:227105:227876,COc1cc(-c2c(C)oc3ccccc23)c2nc(-c3ccccc3-c3ccsc3)sc2c1,VTBLKYGGTFTDSP-UHFFFAOYSA-N |
| rxn:2:124214:109805,CCc1nc(C)cc(NC(C)c2nc(-c3ccccc3)[nH]c2C)n1,NQYMKEKKZCSEJA-UHFFFAOYSA-N |
| rxn:4:183812:228913,COc1nccc(-c2ccc(Oc3cccc(OCc4ccccc4)c3)c(C#N)c2)c1F,XZXWFMZCFWXENO-UHFFFAOYSA-N |
| rxn:1:47177:34894,CC(NC(=O)c1cc2c(s1)CCCC2)c1cn(CC(O)C(O)c2cnc(O)c(O)c2)nn1,LOJMPJUYFUKWFU-UHFFFAOYSA-N |
| rxn:1:46553:16246,COc1ccc(-n2cc(-c3cn(CCC=Cc4cccc5c4NC(=O)C5=O)nn3)c(C3CCCCC3)n2)cc1C,LTEDOQWCQMFPKN-UHFFFAOYSA-N |
| rxn:3:54431:15533:66449,Cc1cc(C(=O)NC2CCSCC2)ccc1C1C(CCn2cc(-c3cn(C4CCCC4)nc3CC(C)C)nn2)C1(F)F,VQAFYBCEYCFLTB-UHFFFAOYSA-N |
| rxn:3:51424:1881:94173,CC(C)C(CNC(=O)c1cc(C2C(Cn3cc(-c4cnc5scnc5c4)nn3)C2(F)F)cc(C(F)(F)F)c1)C1(c2ccco2)COC1,PSOVBWOZMKSSLU-UHFFFAOYSA-N |
| rxn:1:45768:28894,CC(=O)NCC1CC1c1cccc(-c2cn(CCC=Cc3cccc(CO)n3)nn2)c1,VOEUTSKYDVMYGJ-UHFFFAOYSA-N |
| rxn:1:58060:3705,CC1(C)CN(CCCc2cn(CCCc3cccc4c3NC(=O)C4)nn2)CCS1,HVMXFMTWSBGAEG-UHFFFAOYSA-N |
| rxn:1:57619:33435,Cc1nscc1C(=O)Nc1cncc(-c2cn(CCCN3CCCCC3=O)nn2)c1,XXAYNNOJCYVXOA-UHFFFAOYSA-N |
| rxn:1:63997:38405,CC(O)(Cc1cn(CC2CC(=O)N(CC3(N4CCOCC4)CCCCC3)C2)nn1)c1cccc(Br)c1,DVEWPIDJZYRFKU-UHFFFAOYSA-N |
| rxn:1:51571:8224,O=C(c1cn(CCC2CC2c2cscn2)nn1)N1CCCC(c2cc(CCO)ncn2)C1,ZNZJPIFOUJVFBH-UHFFFAOYSA-N |
|
|
