Delete P23975_molecules_TEST.csv

P23975_molecules_TEST.csv

@@ -1,258 +0,0 @@
-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
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-rxn:1:40650:26361,O=C(O)c1cc(Cl)cc(Br)c1N1CC(c2cn(CC=Cc3cnc4cn[nH]c4c3)nn2)CC1=O,FEDXCWKQHHDSRH-UHFFFAOYSA-N
-rxn:1:55257:21623,Cc1ccc(C(C)n2nc(-c3ccccc3)cc2-c2cn(CC3CC3c3cc(O)ccc3F)nn2)c(F)c1,SUUQQDJNMAWXDK-UHFFFAOYSA-N
-rxn:1:57324:37518,CC(C)Oc1ccc(-c2cccc(-c3cn(CCCc4cccc(Br)c4O)nn3)c2)c(C=O)c1,IDJFNILNMULQNW-UHFFFAOYSA-N
-rxn:1:63356:18921,COc1cccc(F)c1C(C)n1nccc1-c1cn(C[C@H]2C[C@H](c3ccc(C(F)(F)F)cc3)CO2)nn1,RFIOXXOIQCQLTH-WVGSSIFTSA-N
-rxn:2:146059:129286,CC(C)N1C2CCC1CC(Nc1ccc3ccn(Cc4ccncc4)c3c1)C2,XRXNDDPGHSRXRM-UHFFFAOYSA-N
-rxn:2:69002:169540,COc1ccccc1CCC(Nc1cc(-c2ccccn2)[nH]n1)c1ccc(C)c(C)c1,GIBUPUGNKCSACZ-UHFFFAOYSA-N
-rxn:4:219158:224679,O=C(c1cc(Cl)cc(-c2ccc(-n3c(SCc4cccc5ccccc45)nnc3-c3cccnc3)cc2)c1)N1CCCCC1,QITKLJRGMZLXRC-UHFFFAOYSA-N
-rxn:1:62946:13544,COC(=O)C=C(C)N1CC(Cn2cc(-c3cccc(C(=O)OCc4ccc(Br)cc4F)c3)nn2)CC1=O,CWAUJMQNIWEJFJ-UHFFFAOYSA-N
-rxn:1:53722:28500,NNc1ccccc1C1C(CCn2cc(COc3cc(Cl)ncn3)nn2)C1(F)F,UYLJCTKPKWLNID-UHFFFAOYSA-N
-rxn:2:91728:168096,Cc1cccc(Cc2ncc(C(C)Nc3c(C(C)C)c(C4(C)CC4)nn3CC3CCC3)s2)c1,SMTNTZMEDOKZIV-UHFFFAOYSA-N
-rxn:2:73090:137335,CCCC(CSc1ccccc1)Nc1ncc2c(n1)OCC2,PNZIGFLNQZKVPW-UHFFFAOYSA-N
-rxn:4:176362:223021,COCCNC(=O)c1cccc(-c2ccccc2OCC(F)F)c1,QDXKFDZYUDAAMI-UHFFFAOYSA-N
-rxn:1:45789:14821,CC[C@]12CC[C@@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@@H]43)[C@H]1CC[C@@]2(O)c1cn(CCC=Cc2cnc(N)nc2Cl)nn1,FWFRSHJYTWPWES-DCGUTWKNSA-N
-rxn:4:206290:222754,COc1ccc(C(=O)NC(C)(C)C)c(-c2ccc(-n3cnc(C)c3)c(C(F)(F)F)c2)c1,DEKSWOGRDKOSSB-UHFFFAOYSA-N
-rxn:3:56461:191:66394,Cc1cc(C2CC2Cn2cc(-c3ccnn3CC(F)(F)F)nn2)cc(C)c1C(=O)NC(C)C1CC1(F)F,TWVAIDGWLHMEEP-UHFFFAOYSA-N
-rxn:4:197689:226488,FCCCOc1ccc(-c2cc(-c3nc4ccccc4s3)ccc2F)cc1F,LCYHNMNHCYUJIB-UHFFFAOYSA-N
-rxn:2:91925:118520,CSc1cnc(CNC2CCc3cccnc3C2)cc1C,ZXNGZDMLSMFNAI-UHFFFAOYSA-N
-rxn:5:192787:226943:229196,Cc1cc2cccc(-c3cc(S(=O)(=O)c4ccc(-c5cnc(F)cc5F)cc4)ccn3)c2cn1,KSBZAORMLMKFRF-UHFFFAOYSA-N
-rxn:5:179864:227461:226372,C#Cc1cccc(-c2cc(-c3ccnc(-c4ccccn4)c3)cc(-c3cc(F)c4nc(C)cn4c3)c2)c1,RDOFMYSVBDLNML-UHFFFAOYSA-N
-rxn:4:207909:223194,CCCNCc1ccc(-c2ccc3oc4c(c(=O)c3c2)C(c2ccccc2F)N(c2cc(C)on2)C4=O)cc1,YWPAEUXYDKZAIF-UHFFFAOYSA-N
-rxn:2:89110:147939,CCn1cc(C(NCCCc2ccc(C)c(OC)c2)c2ccccc2OC)cn1,FHIAAXRJZLSYCB-UHFFFAOYSA-N
-rxn:4:173812:223287,C#CCCCCc1cccc(-c2ccc(S(=O)(=O)NC)cc2)c1,YCWJQNAYGBALHZ-UHFFFAOYSA-N
-rxn:4:198887:222614,Cc1cccc2c(-c3ccc(S(=O)(=O)NC4CC4)cc3C(F)(F)F)c[nH]c12,WQDQPQXNLNBGFJ-UHFFFAOYSA-N
-rxn:2:91949:83201,CCC(CC)c1nc(C)c(C)c(CNC(C)c2ccc(Oc3cncnc3)nc2)n1,RKHXVGQZWWRNMQ-UHFFFAOYSA-N
-rxn:5:181743:226647:226847,CSc1ncc(C(F)(F)F)cc1-c1ccc(-c2cccc(-c3nnc(C)o3)c2)c(-c2ccccc2)c1,ZRKIPGYGZKRSDO-UHFFFAOYSA-N
-rxn:4:194381:224310,CC(C)C(=O)c1c[nH]c2cc(-c3cc(-n4cccn4)cc(-n4cccn4)c3)ccc12,PFDDNNAAGVHBHW-UHFFFAOYSA-N
-rxn:5:193337:228915:226212,CON=C1CCc2cc(-c3ccc(-c4cc(OC)cnc4F)cc3CN3CCOCC3)ccc21,QXFXLRLJCRYSON-UHFFFAOYSA-N
-rxn:1:49460:9673,Cc1cccc(-c2ccc3[nH]cc(C(=O)NCc4cn(C5CCN(S(=O)(=O)c6cn(C)c(C)n6)CC5)nn4)c(=O)c3c2)c1,WXRHOFPDMGFJHA-UHFFFAOYSA-N
-rxn:5:195913:228154:229075,COc1cccc(OC)c1-c1cc(-c2ccc(-c3cc(C)c(C#N)s3)cc2)no1,NMKTZWJCXHLSMV-UHFFFAOYSA-N
-rxn:4:217675:224594,CC(=O)N1CCCCC1c1ccccc1-c1nc(C2CC(=O)C2)n2ccnc(Cl)c12,ZNXDONBGUPHYQC-UHFFFAOYSA-N
-rxn:1:55395:14956,CCC12CCC3C4CCC(=NO)C=C4C(O)CC3C1CCC2(OC(C)=O)c1cn(CC2CC2c2cc(F)ccc2N)nn1,PVSCTROXOOGVBB-UHFFFAOYSA-N
-rxn:3:43200:6662:96948,O=C(NCc1cccc2sccc12)c1cc(F)c(F)cc1C#CCn1cc(Cn2nc(-c3cccnc3)c3c2CCC3)nn1,KKLMKDRVEUTZCD-UHFFFAOYSA-N
-rxn:5:180149:223144:228507,CCCc1cccc(-c2cc(-c3ccc(N4CCC(O)C4)cc3)ccc2-c2cccc(OC)c2)c1,NAZIYYPJHWOVQH-UHFFFAOYSA-N
-rxn:3:55584:18161:82799,Cc1c(NC(=O)Cc2cc(C3CC3Cn3cc(-c4c5c(nn4C4CCSC4)CCSC5)nn3)cs2)ccc2c1OCCO2,ZHWPUHNWHJJAMM-UHFFFAOYSA-N
-rxn:2:93327:154490,COc1cncc(-c2ccc3ncc(C(C)Nc4nc5ccc(C(C)C)cc5s4)n3n2)c1,FKWSTYNXVBMXDQ-UHFFFAOYSA-N
-rxn:3:64505:28705:126179,CC(C)c1cccc(NC(=O)c2ccc(F)c(N3CC(Cn4cc(-c5cccnc5N5CCC5)nn4)CC3=O)c2)c1OC1CC1,WMGLSOUQBAAVLN-UHFFFAOYSA-N
-rxn:1:46310:33086,Cc1ccc(C(=O)Nc2cnc(Cl)nc2C)cc1-c1cn(CCC=Cc2cc(C)c([N+](=O)[O-])cn2)nn1,KORRMIHUFIDJEU-UHFFFAOYSA-N
-rxn:5:176861:226766:229075,COC(=O)c1ccc(-c2cc(C)c(C#N)s2)c(-c2cc(C)ccc2OC(F)(F)F)c1OC,QXXCVVZUBJUSCY-UHFFFAOYSA-N
-rxn:2:163267:168853,CCCc1cc(NC2COc3cccc(-c4ccc5c(c4)CC5)c32)n(-c2cc(C)nc(C)c2)n1,QENFZOZYZIBFAA-UHFFFAOYSA-N
-rxn:2:99138:66896,Cc1ccc(C(C)C)cc1C(F)(F)CNC(CCc1ccccc1)C(C)C,LPMPZQWBKHFFIQ-UHFFFAOYSA-N
-rxn:2:119969:164626,Cc1cc2c(C(C)Nc3cccc(-c4nnnn4CC(C)C)c3)cn(C)c2cn1,LHJMXEXFSUPDLH-UHFFFAOYSA-N
-rxn:2:158472:169533,CCCC(Nc1c(CC)c(C)nn1-c1cc(C)c(C)cn1)c1ccc(-c2cnc(N(C)C)cc2C)cc1,OBRCJBJPKBOBNN-UHFFFAOYSA-N
-rxn:3:43169:38605:79807,COc1ccc(C#CCCNC(=O)Cc2ccc(F)cc2C#CCn2cc(-c3ccc(C)cc3C)nn2)cc1OC,RMBVBILRUMTIGG-UHFFFAOYSA-N
-rxn:5:181965:223171:227358,CCOc1cc(C)cc(-c2ccc(-c3ccc(C)cc3-c3c[nH]nc3-c3ccc(F)cc3)cc2)c1F,OSROIFOCHLJGKN-UHFFFAOYSA-N
-rxn:4:205227:228488,CC(F)(F)Cn1cnc(-c2ccc(F)cc2[N+](=O)[O-])c1,YYNFWLAZSSPUGN-UHFFFAOYSA-N
-rxn:5:181626:227401:225661,Cc1cc(N2CCOCC2)ccc1-c1cccc(-c2cccc(-c3cnco3)c2)c1C1OCCO1,PGKMDUZWDJLVHZ-UHFFFAOYSA-N
-rxn:2:98465:165294,Cc1cc(OC2CCC(NC(Cc3ccccc3)c3ccc4c(c3)CCC4)CC2)ccc1C(C)C,YFKGJLPLVALVGO-UHFFFAOYSA-N
-rxn:4:197859:228776,COc1cc(-c2cccc(N3C(=S)SC4CS(=O)(=O)CC43)c2)ccc1Cl,ISQQOCTYDKFLCE-UHFFFAOYSA-N
-rxn:1:56275:17848,CCCC1C(=O)Nc2c(-c3cn(CC4CC4c4cc(C(F)(F)F)ccn4)nn3)cc(C(=O)C3CCC3)cc21,NYADDOJBRVIVRW-UHFFFAOYSA-N