diff --git "a/Q92769_molecules.csv" "b/Q92769_molecules.csv"
--- "a/Q92769_molecules.csv"
+++ "b/Q92769_molecules.csv"
@@ -82532,3 +82532,1412 @@ rxn:5:197876:228923:225824,CSc1ccnc(F)c1-c1cc2c(cc1-c1cc(C3CC3)cc(C(F)(F)F)c1)C(
 rxn:5:197876:228991:225946,CCCc1sccc1-c1cc2c(cc1-c1cc(C(C)=O)cc(C(F)(F)F)c1)C(=O)N(C(C)(C)C)S2(=O)=O,HZDCJGGDONQYEB-UHFFFAOYSA-N
 rxn:5:197919:223054:222996,CC(c1ccc(-c2ccc3c(c2)CN(c2cccc(-c4ccc(F)cc4C4CCCNC4)c2)C(=O)CO3)s1)N1CCC(O)C1,AUNAGOAVUASVHZ-UHFFFAOYSA-N
 rxn:5:227989:178295:227353,CC#Cc1ccc(F)c(-c2ccc(-c3c(C)cc(OC)cc3OC)cc2C2(C(=O)OC)CCC(=O)CC2)c1,VYDRVBMPXRNFGM-UHFFFAOYSA-N
+rxn:4:173324:223507,COCCOc1cc(C(=O)OC)cc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,LPNNZECTPNVVFO-UHFFFAOYSA-N
+rxn:4:173404:225303,CCS(=O)(=O)Cc1ccc(OCC(F)(F)F)c(-c2cc(C(C)(C)C)nc(C(F)(F)F)c2)c1,PZUAPFAHSWZKRQ-UHFFFAOYSA-N
+rxn:4:173502:223729,COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c(-c2cc(C(C)(C)C)ccc2OCc2ccccc2)c1,SREPDSUYXPWTOJ-UHFFFAOYSA-N
+rxn:4:173510:223607,CC(C)(C)OC(=O)c1cc(OCC2CC2)ccc1-c1cc(-c2cccc(C(F)(F)F)n2)nc(C(F)(F)F)c1,KTVMTSRDEFDGNW-UHFFFAOYSA-N
+rxn:4:173699:223505,COc1ccccc1C=CC=C1Oc2cc(OCc3ccc(-c4ccc(S(=O)(=O)N5CCN(C(=O)OC(C)(C)C)CC5)cc4)cc3)ccc2C1=O,JIWHSLGIKULRKE-UHFFFAOYSA-N
+rxn:4:173700:222583,COc1cc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc2cc(C(=O)CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12,UIISFRDSPLCDJY-UHFFFAOYSA-N
+rxn:4:173704:222545,COc1cccc2c(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,MTOHQCXHHPTUPG-UHFFFAOYSA-N
+rxn:4:173704:224162,COc1cccc2c(-c3ccc4c(c3)N(C(=O)OC(C)(C)C)CC4)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,FGSPBLANNCYBSK-UHFFFAOYSA-N
+rxn:4:173704:225104,CCN(CC)C(=O)c1ccc(F)c(-c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)c3c(OC)cccc23)c1,ATEYWMBKFUYDOY-UHFFFAOYSA-N
+rxn:4:173710:222611,COc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1ccc(OCC(F)F)cc1OC(F)(F)F,PCYVFVCXZYMDMH-UHFFFAOYSA-N
+rxn:4:173723:224176,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2ccc(OCCSC3CCOCC3)cc2)cc1,UINHDIKKQOEHDK-UHFFFAOYSA-N
+rxn:4:173723:224399,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2ccc(N3CCOCC3)cc2C(F)(F)F)cc1,YSEREGBWUOIBBN-UHFFFAOYSA-N
+rxn:4:173723:224481,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2ccc(OCCCN3CCCC3)cc2)cc1,VIRXOUOMIDVQBT-UHFFFAOYSA-N
+rxn:4:173723:224757,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2cc(Cl)cc(C(=O)N3CCOCC3)c2)cc1,OOLKISVRXGSJBJ-UHFFFAOYSA-N
+rxn:4:173723:224766,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2cc(N3CCCC3)cc(C(F)(F)F)c2)cc1,ITDAFMUZTSEKAF-UHFFFAOYSA-N
+rxn:4:173808:223904,CC(C)(C)OC(=O)N1CC(c2cccc(-c3cccc(C(F)(F)F)c3OC(C(F)(F)F)C(F)(F)F)c2)C1,BDRJOVVVYALJBG-UHFFFAOYSA-N
+rxn:4:173991:223482,CCOC(=O)COc1cc(C)c(-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)cc1F,YMBHQOUGNKKUNS-UHFFFAOYSA-N
+rxn:4:174009:224146,COC(=O)C(C(C)=O)C(=O)c1ccc(-c2c(C)cc(O[Si](C)(C)C(C)(C)C)cc2C)cc1,BHXXBJLODROVFN-UHFFFAOYSA-N
+rxn:4:174014:224723,CCN(CC)S(=O)(=O)c1ccc(-c2ccc(OCC(=O)C3CC3)cc2C(F)(F)F)c(C)c1,BVLNOXSZBFLFNE-UHFFFAOYSA-N
+rxn:4:174206:223492,COC(=O)c1cccc(COc2cccc(-c3ccc(S(=O)(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c(C)c3)c2)c1,GNPXQZPQJXOZNE-UHFFFAOYSA-N
+rxn:4:174242:223636,CCOC(=O)c1cc(Oc2ccc(-c3ccc(C4CCCN(C(=O)OC(C)(C)C)C4)cc3)cc2)ccc1F,KPLUBMDPFVJVRR-UHFFFAOYSA-N
+rxn:4:174437:222815,CC(C)C(=O)NS(=O)(=O)c1ccc(-c2cc(CC3(C(=O)OC(C)(C)C)CC3)ccc2F)cc1,DSDOKVYNLJDTFD-UHFFFAOYSA-N
+rxn:4:174444:223041,COC(=O)c1cc(F)c(OCC2CCCCC2)c(-c2cc(C(=O)NC3CC3)ccc2F)c1,LQTPIQQPONNQPH-UHFFFAOYSA-N
+rxn:4:174493:226547,COC(=O)c1cc(-c2cc(C(=O)CCCC3OCC(C)(C)CO3)ccc2Cl)ccc1OC,QLWCMYMAFNGUIA-UHFFFAOYSA-N
+rxn:4:174514:223773,COc1cccc2cc(-c3cccc(O[Si](C(C)C)(C(C)C)C(C)C)c3)n(C(=O)OC(C)(C)C)c12,JFZMVKYLKPYCRA-UHFFFAOYSA-N
+rxn:4:174528:223640,CCOC12C(=O)c3cc(F)cc(-c4c(OC)ccc(C)c4-c4c(C(C)C)cc(C(C)C)cc4C(C)C)c3C(=O)C1C2(C)C,UJMHFFWUCMAHNY-UHFFFAOYSA-N
+rxn:4:174528:224327,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1cccc(S(=O)(=O)N2CCCC(C)C2)c1,SXCHLGRKJUHNIE-UHFFFAOYSA-N
+rxn:4:174593:222829,CNS(=O)(=O)c1ccc(-c2cc3oc(C)c(C(=O)OC)c3cc2OC(=O)C(C)(C)C)c(C(F)(F)F)c1,XTVDZFOWECNAKN-UHFFFAOYSA-N
+rxn:4:174634:224007,CCc1c(C)c2ccc(OCC(=O)c3ccc(-c4cc(OC(F)(F)F)cc(OCC(C)C)c4F)cc3)c(C)c2oc1=O,CUDAJJFKLFRBJU-UHFFFAOYSA-N
+rxn:4:174644:224587,COc1ccc(C=C2Oc3cc(OS(=O)(=O)c4ccc(-c5ccc(CN6CCC(C)CC6)c(F)c5)cc4)ccc3C2=O)cc1,SALDHESEWQKTNB-UHFFFAOYSA-N
+rxn:4:174655:225568,CCCCCOc1cc2c(cc1-c1ccc(C(C)(C)C(=O)OC)cc1)C(C)(C)CCC2(C)C,DLUJOASDSIPOKT-UHFFFAOYSA-N
+rxn:4:174663:223055,Cc1nc(N2CCNCC2)ccc1-c1ccc(S(=O)(=O)OCC(=O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1,HLVNIZPHFBVEBM-GOKZJXRRSA-N
+rxn:4:174663:223169,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)c1ccc(-c2cnc(C3CCNCC3)nc2)cc1,QVGLBKWKFVSLEC-AMNGXLNPSA-N
+rxn:4:174703:223529,CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccc(COCC(F)(F)F)cc3)cc2F)CC1,QTKZBJYERWSMIG-UHFFFAOYSA-N
+rxn:4:174945:225272,CCOC(=O)C(F)(F)c1ccc(-c2cc(C(F)(F)F)c(C(=O)OC)c(C(F)(F)F)c2)cc1,GODIXLSFJBIVLN-UHFFFAOYSA-N
+rxn:4:175066:223597,CCOc1c(-c2ccc(OCCN3CCC4(CC3)OCCO4)c(Cl)c2)ccc(F)c1C(=O)OC,HIJSYKQIGVHGES-UHFFFAOYSA-N
+rxn:4:175271:222720,FC(F)(F)Oc1ccc(OC2CCC2)c(-c2ccc(N3CCNCC3)cc2C(F)(F)F)c1,YEWNAVYAVSJJHS-UHFFFAOYSA-N
+rxn:4:175426:222573,COC(=O)c1cc(OC2CCC2)cc(-c2cc(F)cc(C(=O)NCC3CCCCC3)c2)c1,SPHGQFSOESXWQC-UHFFFAOYSA-N
+rxn:4:176124:224804,CC(C)Oc1ccc(-c2ccccc2OC(=O)C2=C(c3ccccc3)S(=O)(=O)CCO2)cc1OC(F)(F)F,RIKJLSPUTRXNCT-UHFFFAOYSA-N
+rxn:4:176168:223772,COc1ccc2cc(-c3cc(F)c([Si](C(C)C)(C(C)C)C(C)C)c(F)c3)n(C(=O)OC(C)(C)C)c2c1,LTSIDMIOUZUYGN-UHFFFAOYSA-N
+rxn:4:176254:222462,CCOc1ccc2c(c1)OC(=Cc1cc(-c3c(F)cc4nc(NC(=O)OC(C)(C)C)sc4c3F)ccc1OC)C2=O,HUUPKDIJPFGFNR-UHFFFAOYSA-N
+rxn:4:176294:222685,Cc1cc(F)c(NC(=O)OC(C)(C)C)cc1-c1cccc(C=C2Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)c1,NURAKOXGVCGXAP-UHFFFAOYSA-N
+rxn:4:176313:223474,CC1Oc2ccccc2C=C1C=C1Oc2cc(OCc3ccc(-c4ccc(OCc5ccccc5)c(C56CC7CC(CC(C7)C5)C6)c4)cc3)ccc2C1=O,GLVAMXHPYSUSGD-UHFFFAOYSA-N
+rxn:4:176317:222919,CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc(OCC(F)(F)F)c(C34CC5CC(CC(C5)C3)C4)c2)cc1,VAZAUFVMXQMULN-UHFFFAOYSA-N
+rxn:4:176322:224803,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2cc(OC(C)C)ccc2OC(F)(F)F)C(C)(C)CC1(CC)CC,LFASETVJUFLCQE-UHFFFAOYSA-N
+rxn:4:176322:227286,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2ccc(C(=O)N(C)C)cc2)C(C)(C)CC1(CC)CC,ZWBPSNZTTSVTKX-UHFFFAOYSA-N
+rxn:4:176934:223694,CCN1CCN(S(=O)(=O)c2cc(-c3cc(F)c(C(=O)OC)c(F)c3OC)c(F)cc2C)CC1,XIPKDXLONICCHA-UHFFFAOYSA-N
+rxn:4:177200:223637,CCOc1cc(-c2ccccc2C2CCCN(C(=O)OC(C)(C)C)C2)cc(F)c1C(C)=O,KERYZRUFOFKXLO-UHFFFAOYSA-N
+rxn:4:178107:223481,Cc1ccc(C(=O)OC(C)(C)C)cc1-c1ccc(S(=O)(=O)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1F,PRFRXLPJCCGQCA-UHFFFAOYSA-N
+rxn:4:178330:224168,CCN(C(=O)OC(C)(C)C)c1cccc(-c2ccc(C3(C(=O)OC)CC4(C3)OCCO4)cc2)c1,WVWUMJGWHXZTIE-UHFFFAOYSA-N
+rxn:4:178381:224726,CCN(CC)S(=O)(=O)c1ccc(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1C,UFBBGFVSOKSDAK-UHFFFAOYSA-N
+rxn:4:178384:226125,COCc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C2CC2)c1,LUVJAWVXJUFFQW-UHFFFAOYSA-N
+rxn:4:178384:227250,CCCOc1cc(Cl)ccc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,NDFWXVYDPXXMOF-UHFFFAOYSA-N
+rxn:4:178384:228400,COc1c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)ccc(F)c1F,ORPBAFJNDQSQTE-UHFFFAOYSA-N
+rxn:4:178384:228787,COc1cc(F)cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1,NSJTZYKUTNDWHY-UHFFFAOYSA-N
+rxn:4:178398:223482,CCOC(=O)c1cc2ccc(-c3ccc(OC(F)(F)F)c(S(=O)(=O)N4CCC5(CC4)OCCO5)c3)cc2o1,IJRQBGOFOHTRDK-UHFFFAOYSA-N
+rxn:4:178489:223559,COC(=O)C12CC(c3ccc(-c4ccc5c(c4)C(C)=CC(C)(C)N5C(=O)OC(C)(C)C)cc3)(C1)C2,VTORLUNRKAWRMX-UHFFFAOYSA-N
+rxn:4:178597:228582,CC(C)c1ccncc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,ITKRJWMGVLEHRB-UHFFFAOYSA-N
+rxn:4:178737:223588,Cc1cc(-c2ccc(Cl)cc2C(=O)C(F)F)cnc1N1CCN(C(=O)OC(C)(C)C)CC1,NUBHZPADKKGNLH-UHFFFAOYSA-N
+rxn:4:178836:223525,CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3ccc(C(F)(F)CF)cc3)c2)CC1,XIYCWLRXNWXZOI-UHFFFAOYSA-N
+rxn:4:179806:223491,CC(c1ccc(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)cc1)S(C)(=O)=O,QBKCPPLVQBJKSH-UHFFFAOYSA-N
+rxn:4:179818:223598,Fc1cc(-c2ccc(CC3OCCO3)cc2)ccc1OCCN1CCC2(CC1)OCCO2,WCJCWUTXUGQZCJ-UHFFFAOYSA-N
+rxn:4:179834:223594,CC(=O)[C@H]1C[C@@H]1c1cccc(-c2cc(Cl)cc(N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1,VIGFDVIGVDELAH-DNQXCXABSA-N
+rxn:4:180332:223559,CC(=O)c1ccc(C(C)(C)C)c(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1,XKBGRKIQCPACAA-UHFFFAOYSA-N
+rxn:4:180376:223521,CC(C)c1cc(-c2cccc(C(C)N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(C(C)C)c1,LNBPBSDTEDDFKV-UHFFFAOYSA-N
+rxn:4:180425:223489,CC(C)c1ccc(-c2cccc(-c3ccc(S(=O)(=O)N4CCC(O[Si](C)(C)C(C)(C)C)CC4)cc3)c2)cc1,YWGCDXKEZNOKLX-UHFFFAOYSA-N
+rxn:4:180943:223481,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3ccc(Cl)cc3C(F)F)c(F)c2)CC1,PKINUULXNKLLAD-UHFFFAOYSA-N
+rxn:4:181595:223530,CC(C)(C)OC(=O)N1CCN(Cc2ccc(F)cc2-c2ccccc2C2OCCO2)CC1,VHGGKLSCIGEXEI-UHFFFAOYSA-N
+rxn:4:181605:223497,Cc1cc(C(F)F)c(C)cc1-c1ccc(C(C)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1,KOBZHDCOPVYPSC-UHFFFAOYSA-N
+rxn:4:182261:223606,COc1ccc2c(c1-c1ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)c(F)c1)CCCO2,GSJCAFRDOPIAPC-UHFFFAOYSA-N
+rxn:4:183194:223845,CN1CCN(S(=O)(=O)c2cc(F)c(F)cc2-c2ccc3c(c2)OC2(CSC2)CC3=O)CC1,UPXCAJVOXJUVNN-UHFFFAOYSA-N
+rxn:4:183218:223489,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3ccc4c(c3)C(F)C(C)(C)S4(=O)=O)cc2)CC1,FVEMVOGOTKLNJO-UHFFFAOYSA-N
+rxn:4:183270:223581,COC(=O)c1cccc2cc(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)n(C(=O)OC(C)(C)C)c12,WQKHJYGCRRSMHX-UHFFFAOYSA-N
+rxn:4:183273:225448,Cc1ccc(OC2CCCC2)c(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)c1,DMHBXPRONBDRGF-UHFFFAOYSA-N
+rxn:4:183273:226780,COc1c(F)cc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)c(OC)c1Cl,FKRKMARKCWDJOT-UHFFFAOYSA-N
+rxn:4:183273:229115,Cc1ncc(F)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2,YWSGLBRCBZZYIH-UHFFFAOYSA-N
+rxn:4:183273:229306,Cc1cnc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)s1,AXLUXJHKDVKMFS-UHFFFAOYSA-N
+rxn:4:183274:228780,COc1c(F)cccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2,BVOKWLYMVIILQR-UHFFFAOYSA-N
+rxn:4:183379:224420,Cc1cc2c(cc1-c1cc3c(c4c1OC(C)(C)C=C4)OC(C)(C)OC3=O)C(C)(C)CCC2(C)C,UCGIQDGFIHTZFV-UHFFFAOYSA-N
+rxn:4:183520:224372,CCOC(=O)Cc1c(-c2cc(C(=O)N3CCCC3)cc([N+](=O)[O-])c2)cc(C#N)cc1C(F)(F)F,NMUNNVPFYHOZJM-UHFFFAOYSA-N
+rxn:4:183541:225384,CCOC(=O)Cc1cc(-c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)cc(C#N)c1C(F)(F)F,CRZCCQOYYMIIIF-UHFFFAOYSA-N
+rxn:4:183645:224655,CC(C)(C)[Si](C)(C)Oc1ccc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(OCC(F)F)c2)c(F)c1,DLGHSNUATAFCGB-UHFFFAOYSA-N
+rxn:4:183722:222940,CC(C)(C)NS(=O)(=O)c1cncc(-c2cccc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)c1,KVDKDRLUJDWZRE-UHFFFAOYSA-N
+rxn:4:183749:222940,CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc(OC(F)(F)F)cc2OCCN2CCOCC2)c1,GJUFTJYKBIILSP-UHFFFAOYSA-N
+rxn:4:183774:223501,Cc1csc(SCc2cc(=O)c(OC(=O)c3ccc(-c4ccc(C(=O)N5CCN(C(=O)OC(C)(C)C)CC5)c(Cl)c4)cc3)co2)n1,PQPGPXCJAFXRKP-UHFFFAOYSA-N
+rxn:4:183793:223750,CN(CCc1ccc(-c2ccc3cccnc3c2O[Si](C)(C)C(C)(C)C)c(F)c1)C(=O)OC(C)(C)C,YSRYSVTYNPTJCT-UHFFFAOYSA-N
+rxn:4:183827:222945,CC(C)NS(=O)(=O)c1ccc(-c2c(Cl)cccc2CN(C(=O)OC(C)(C)C)C2CC2)cc1F,MJJAGYXMYRXTPJ-UHFFFAOYSA-N
+rxn:4:183866:222497,CCOC(=O)c1c(C)c(-c2ccc(NC(=O)OCc3ccccc3)c(Cl)c2)c(C)n1C(=O)OC(C)(C)C,LKLMSELMHPALOM-UHFFFAOYSA-N
+rxn:4:183876:223101,CNS(=O)(=O)c1cc(-c2cc(Cl)ccc2OCC2CN(C(=O)OC(C)(C)C)C2)ccc1OC,VSMNPDBLRALQPW-UHFFFAOYSA-N
+rxn:4:183880:224588,CC1CCN(Cc2cc(F)cc(-c3ccc(OCC4CN(C(=O)OC(C)(C)C)C4)c(F)c3)c2)CC1,FQWSIOYUIYGEKP-UHFFFAOYSA-N
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+rxn:4:221961:222540,Cn1cc(-c2cnc(OC3CCN(C(=O)c4cncc(-c5cccc(C(=O)NCCN6CCCCC6)c5)c4)CC3)nc2)cn1,SDCWFZMFKLJFFH-UHFFFAOYSA-N
+rxn:4:221965:225186,CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(-c5ccc(F)c(CN6CCSCC6)c5)cc4)CC3)nn2)CC1,WVDXCEXARQXYCB-UHFFFAOYSA-N
+rxn:4:221965:225664,CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(-c5ccc(N6CCCCC6)cc5Cl)cc4)CC3)nn2)CC1,VNKCUAPGORPVAH-UHFFFAOYSA-N
+rxn:4:221965:227697,CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(-c5cnc(Cl)c(C(=O)OC)c5)cc4)CC3)nn2)CC1,MAMLVKBUQOHCTM-UHFFFAOYSA-N
+rxn:4:221965:227986,CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(-c5ccc(Cl)c(C6CC6)c5)cc4)CC3)nn2)CC1,JEZDVKGUSRYGBZ-UHFFFAOYSA-N
+rxn:4:221965:228090,CCOCc1cncc(-c2ccc(C(=O)N3CCN(c4ccc(N5CCN(CC)CC5)nn4)CC3)cc2)c1,KJSIUAFWPVIOIV-UHFFFAOYSA-N
+rxn:4:221965:228226,CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(-c5cc(C#N)cc(Cl)c5C)cc4)CC3)nn2)CC1,UQVXEWMLAMKSIN-UHFFFAOYSA-N
+rxn:4:221965:228281,CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(-c5cc(OC)cc(Cl)c5C)cc4)CC3)nn2)CC1,LHKWLEFHZRWLIX-UHFFFAOYSA-N
+rxn:4:221965:228380,CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(-c5ccc(C#N)c(Cl)c5F)cc4)CC3)nn2)CC1,KUKHMTUCMREARA-UHFFFAOYSA-N
+rxn:4:221965:228453,CCN1CCN(c2ccc(N3CCN(C(=O)c4ccc(-c5cnn(CC(=O)OC)c5)cc4)CC3)nn2)CC1,AWOLKCUMPOAVLW-UHFFFAOYSA-N
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+rxn:4:221985:224569,Cn1cc(-c2nc3cnc(-c4cc(F)cc(OCC5CCCCC5)c4)cc3n2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1,COPXREJFPLNUCP-AREMUKBSSA-N
+rxn:4:221985:224619,Cn1cc(-c2nc3cnc(-c4ccc(OCCN5CCCC5)c(F)c4)cc3n2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1,JUPXXZIFLQIAQP-XMMPIXPASA-N
+rxn:4:221985:225172,Cn1cc(-c2nc3cnc(-c4cc(CN5CCOCC5)ccc4F)cc3n2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1,FTLOIHUDAYACTE-HSZRJFAPSA-N
+rxn:4:221985:225619,Cn1cc(-c2nc3cnc(-c4ccc(Cl)cc4OC4CCCC4)cc3n2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1,BODWVHPFEMHVPN-JOCHJYFZSA-N
+rxn:4:221985:225801,Cn1cc(-c2nc3cnc(-c4ccnc(OC5CCCC5)c4Cl)cc3n2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1,RCXQJBNRXTYJCV-HXUWFJFHSA-N
+rxn:4:221985:226298,Cn1cc(-c2nc3cnc(-c4ccc(F)cc4OCC4CC4)cc3n2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1,ZFRQGVYGUNHSNJ-JOCHJYFZSA-N
+rxn:4:221985:226299,Cn1cc(-c2nc3cnc(-c4ccc(OCC5CC5)cc4Cl)cc3n2[C@@H]2CCCN(C(=O)OC(C)(C)C)C2)cn1,YWEXLRCCIXLBAU-OAQYLSRUSA-N
+rxn:4:222009:224572,CC1CCCN(c2ccc(-c3cnc(N4CCN(c5cc(C(F)F)nc(C6CC6)n5)CC4)nc3)c(C#N)c2)C1,LADHOWDXYMNFRO-UHFFFAOYSA-N
+rxn:4:222012:223640,CCOC12C(=O)c3cc(F)cc(-c4ccccc4C(=O)N4CCN(c5ccc(-n6cccn6)nn5)CC4)c3C(=O)C1C2(C)C,VZNPYOJXRBEBBC-UHFFFAOYSA-N
+rxn:4:222027:225725,CCOC(=O)c1ccc(C#N)c(-c2cc(C(F)(F)F)cnc2N2CCN(c3ccc(N(C)C)nn3)CC2)c1,UEYBSTZWWPJRQX-UHFFFAOYSA-N
+rxn:4:222056:224318,CN1CCN(C(=O)c2ccc(-c3cnc(N4CCN(c5cc(C(C)(C)C)nc(C6CC6)n5)CC4)nc3)cc2F)CC1,HTHYJMDUPOHWON-UHFFFAOYSA-N
+rxn:4:222062:226662,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(N5CCN(C)CC5)s4)cc3)CC2)n1,PZLZHRSIRLTFLB-UHFFFAOYSA-N
+rxn:4:222062:228524,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc5c(c4)CCC5)cc3)CC2)n1,YPVRNGWMPQEFTB-UHFFFAOYSA-N
+rxn:4:222062:229049,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc5n4CCC5)cc3)CC2)n1,LYQDHWOJQOTCKO-UHFFFAOYSA-N
+rxn:4:222062:229057,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnn(C5CC5)c4)cc3)CC2)n1,ZPJBZHTUBPYWTA-UHFFFAOYSA-N
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+rxn:5:180662:222989:223203,COC(=O)C1=Cc2cc(-c3cccc(C4(O)CCC4)c3)cc(-c3ccc(N4CCNCC4)cc3C)c2OC1,VXNQGHKGMVIUSS-UHFFFAOYSA-N
+rxn:5:180662:222990:226973,COC(=O)C1=Cc2cc(-c3ccc4c(c3)C(C)(C)CO4)cc(-c3ccc(N4CCC(O)CC4)cc3)c2OC1,HEVNGRPEGMCEQS-UHFFFAOYSA-N
+rxn:5:180662:223063:227019,COC(=O)C1=Cc2cc(-c3cccc(C(C)(C)C#N)c3)cc(-c3cc(F)nc(C4CCNCC4)c3)c2OC1,UYARONVNCJSEHF-UHFFFAOYSA-N
+rxn:5:180662:223064:227019,COC(=O)C1=Cc2cc(-c3cccc(C(C)(C)C#N)c3)cc(-c3ccc(C4CCNCC4)nc3F)c2OC1,DAOBBWVKRNGVAD-UHFFFAOYSA-N
+rxn:5:180662:223140:225601,COC(=O)C1=Cc2cc(-c3ccc(C4(C#N)CCC4)cc3F)cc(-c3ccnc(C4CCCNC4)c3)c2OC1,SXXGYSYTMZBAAE-UHFFFAOYSA-N
+rxn:5:180662:223146:226148,COC(=O)C1=Cc2cc(-c3cccc(C#C[Si](C)(C)C)c3)cc(-c3cccc(C4CNCCO4)c3)c2OC1,OWJUIDIEODZHPS-UHFFFAOYSA-N
+rxn:5:180662:223202:226662,COC(=O)C1=Cc2cc(-c3ccc(N4CCN(C)CC4)s3)cc(-c3ccc(C4(O)CCC4)cc3)c2OC1,QSUYSWDRVLQDEF-UHFFFAOYSA-N
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+rxn:5:180662:223203:226661,COC(=O)C1=Cc2cc(-c3cc(N4CCN(C)CC4)cs3)cc(-c3cccc(C4(O)CCC4)c3)c2OC1,YLQXFVFFHWQTAY-UHFFFAOYSA-N
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+rxn:5:180662:223281:225592,COC(=O)C1=Cc2cc(-c3cc(F)ccc3CN3CCCC3)cc(-c3ccc(C4(O)COC4)nc3)c2OC1,GEWMDCGWKSJCJB-UHFFFAOYSA-N
+rxn:5:180662:226572:223188,CNc1cc(C(F)(F)F)c(-c2cc3c(c(-c4cnc(OC5CCCC5)nc4)c2)OCC(C(=O)OC)=C3)cn1,MWMDLJIAENLETD-UHFFFAOYSA-N
+rxn:5:180662:226662:226661,COC(=O)C1=Cc2cc(-c3cc(N4CCN(C)CC4)cs3)cc(-c3ccc(N4CCN(C)CC4)s3)c2OC1,MMWSSOSHKRQREJ-UHFFFAOYSA-N
+rxn:5:180662:226959:226662,COC(=O)C1=Cc2cc(-c3ccc(N4CCN(C)CC4)s3)cc(-c3ccc4c(c3)CC(C)(C)O4)c2OC1,TZWFLZQLVFSWSK-UHFFFAOYSA-N
+rxn:5:180662:227019:223064,COC(=O)C1=Cc2cc(-c3ccc(C4CCNCC4)nc3F)cc(-c3cccc(C(C)(C)C#N)c3)c2OC1,PYTNLDWHUAFUQW-UHFFFAOYSA-N
+rxn:5:180662:227203:222989,COC(=O)C1=Cc2cc(-c3ccc(N4CCNCC4)cc3C)cc(-c3ccc4c(c3)OCCCO4)c2OC1,LZCUDEGUXZWBGH-UHFFFAOYSA-N
+rxn:5:180662:227277:223062,COC(=O)C1=Cc2cc(-c3cnc(C4CCNCC4)cc3F)cc(-c3ccc(N(C)C)c(C#N)c3)c2OC1,DJIKHAHVZJNAQW-UHFFFAOYSA-N
+rxn:5:180662:227325:226662,COC(=O)C1=Cc2cc(-c3ccc(N4CCN(C)CC4)s3)cc(-c3ccc(OC(C)(C)C)nc3)c2OC1,RTGBWAAHDNCNLG-UHFFFAOYSA-N
+rxn:5:180662:227710:222958,COC(=O)C1=Cc2cc(-c3ccc(C)c(C4CCNCC4)c3)cc(-c3ccc(OS(C)(=O)=O)cc3)c2OC1,WTVMCYDBWPNYEL-UHFFFAOYSA-N
+rxn:5:181904:225832:223141,Cc1nn(C2CCCCO2)c(C)c1-c1ccc(C2OCCO2)c(C)c1-c1cncc(C2CCNCC2)c1,DVVOCEQODMGYOH-UHFFFAOYSA-N
+rxn:5:181907:225581:225683,Cc1cc(-c2ccc(CN3CCOCC3)cc2)c(-c2ccc(C3CCCOC3)nc2C)c(C2OCCO2)c1,FUIUWXRSXROPPH-UHFFFAOYSA-N
+rxn:5:182011:225832:226174,Cc1nn(C2CCCCO2)c(C)c1-c1ccc(C2CCOCC2)cc1-c1ccc(C2CCCCC2)nc1,ZWKFYCLLKCHLFU-UHFFFAOYSA-N
+rxn:5:182011:225832:226187,Cc1nn(C2CCCCO2)c(C)c1-c1ccc(C2CCOCC2)cc1-c1cccc(C2CCOCC2)c1,FZCLCJKWAYEQCE-UHFFFAOYSA-N
+rxn:5:183228:225926:225611,COc1cc(N2CCCC2)ccc1-c1cc(-c2ccc(S(=O)(=O)N3CCC3)cc2)cc2c1OC(C)(C)CC2,UTCLMJOCUZIRMU-UHFFFAOYSA-N
+rxn:5:188447:223006:226067,COC(=O)c1c(-c2ccc(C3=CCCCC3)cc2)cc(-c2ccc(F)c(C3CCNCC3)c2)cc1[N+](=O)[O-],WTXZCIREELMONR-UHFFFAOYSA-N
+rxn:5:188459:226374:225454,COC(=O)c1cc([N+](=O)[O-])c(-c2cncnc2C2CCCCC2)cc1-c1ccc(C2=CCN(C)CC2)cc1,RVMKQZOOWVLDOD-UHFFFAOYSA-N
+rxn:5:188632:225632:223064,COC(=O)c1nc(OC)c(-c2cccc(N3CCN(C)CC3)c2)cc1-c1ccc(C2CCNCC2)nc1F,VIFKOZVHOOGILS-UHFFFAOYSA-N
+rxn:5:188633:222994:223062,COC(=O)c1c(-c2cccc(N3CCC(O)CC3)c2)cnc(OC)c1-c1cnc(C2CCNCC2)cc1F,IYUIUHRQUGRWHP-UHFFFAOYSA-N
+rxn:5:188633:225941:225605,COC(=O)c1c(-c2cnc(C3CC3)c(C(F)(F)F)c2)cnc(OC)c1-c1cc(C)cnc1OC1CCCC1,LKARIUCQWVKXQJ-UHFFFAOYSA-N
+rxn:5:188787:226324:223082,CNS(=O)(=O)c1c(C)cc(-c2cc(OC3CC3)c([N+](=O)[O-])cc2-c2cccnc2OC2CCCC2)cc1C,BARDWZBPRGSVBG-UHFFFAOYSA-N
+rxn:5:188868:225598:225593,CC(C)OC(=O)c1ccnc(-c2cc(F)cc(CN3CCCC3)c2)c1-c1cccc(CN2CCSCC2)c1,ARGULMRFEWZJRN-UHFFFAOYSA-N
+rxn:5:188872:225661:223062,CON(C)C(=O)c1cc(-c2ccc(N3CCOCC3)cc2C)ccc1-c1cnc(C2CCNCC2)cc1F,SMRGGWDXAIGMFU-UHFFFAOYSA-N
+rxn:5:188873:222986:223004,CON(C)C(=O)c1cc(-c2ccc(C3CCNCC3)c(F)c2)ccc1-c1cc(C)nc(C2CCCNC2)c1,QWGIZNPPVCQTJO-UHFFFAOYSA-N
+rxn:5:188874:222989:223002,CON(C)C(=O)c1ccc(-c2ccc(C3CCNCC3)cc2F)cc1-c1ccc(N2CCNCC2)cc1C,DUNFLQBTEOCNSD-UHFFFAOYSA-N
+rxn:5:188874:225803:223062,CON(C)C(=O)c1ccc(-c2cnc(C3CCNCC3)cc2F)cc1-c1ccnc(OC2CCOCC2)c1,CNVKRFCFKUPKAZ-UHFFFAOYSA-N
+rxn:5:188876:223007:222989,CON(C)C(=O)c1cccc(-c2cc(F)cc(C3CCNCC3)c2)c1-c1ccc(N2CCNCC2)cc1C,GFMVTSXTDQFYIS-UHFFFAOYSA-N
+rxn:5:188930:225639:223139,COC(=O)c1cc(S(N)(=O)=O)c(-c2cccnc2N2CCC(C)CC2)cc1-c1ccc(C2CCNCC2)nc1,NEHKXPCXLCVZPW-UHFFFAOYSA-N
+rxn:5:188930:226139:226139,COC(=O)c1cc(S(N)(=O)=O)c(-c2cc(C3CC3)cnc2C2CC2)cc1-c1cc(C2CC2)cnc1C1CC1,WSKDCGOBIUKNOT-UHFFFAOYSA-N
+rxn:5:188931:222958:223063,COC(=O)c1cc(-c2ccc(C)c(C3CCNCC3)c2)cc(S(N)(=O)=O)c1-c1cc(F)nc(C2CCNCC2)c1,CYOBTEVRKSIZQA-UHFFFAOYSA-N
+rxn:5:188932:225803:225600,COC(=O)c1cc(-c2ccnc(OC3CCOCC3)c2)c(S(N)(=O)=O)c(-c2cccnc2OC2CCCCC2)c1,KZLACPRZWSIRBS-UHFFFAOYSA-N
+rxn:5:189211:227408:227278,N#CC1(c2ccc(-c3c(C(=O)ON4C(=O)CCC4=O)cccc3-c3cc(C4CCC4)ncc3F)cn2)CC1,GWWYIELJCCWHLJ-UHFFFAOYSA-N
+rxn:5:189320:226649:225607,CC(c1ccc(-c2ncc(C(=O)OC(C)(C)C)cc2-c2cccnc2N2CCOCC2)s1)N1CCCCC1,YWIQTFFFGNARNY-UHFFFAOYSA-N
+rxn:5:189322:226645:223054,CC(c1ccc(-c2ncc(-c3ccnc(N4CCOCC4)c3)cc2C(=O)OC(C)(C)C)s1)N1CCC(O)C1,VTLDOXSUTYEYHJ-UHFFFAOYSA-N
+rxn:5:189337:225448:225884,COc1c(-c2ccc(C3COCCO3)c(F)c2)cc(C(=O)N(C)C)cc1-c1cc(C)ccc1OC1CCCC1,WFICCKDALCZOAD-UHFFFAOYSA-N
+rxn:5:189512:226661:223004,CN1CCN(c2csc(-c3ccc([N+](=O)[O-])c(S(=O)(=O)c4cccc(-c5ccc(C6CCNCC6)c(F)c5)c4)c3)c2)CC1,RAKSAMZOUQZIHX-UHFFFAOYSA-N
+rxn:5:189667:225407:226916,CC(C)(C)[S@](=O)/N=C/c1cc(-c2ccc(C3CCCCCC3)cc2)cc(-c2cccc(C3=CCCC3)c2)c1,MGTCAFFIEMLHFB-AGWVKNLESA-N
+rxn:5:189670:226751:226663,Cc1cc(OC(F)(F)F)ccc1-c1ccc(-c2ccc(N3CCSCC3)nc2)c(/C=N/S(=O)C(C)(C)C)c1,XCFAGLLOZGYZJV-DPNNOFEESA-N
+rxn:5:189672:226919:225407,CC(C)(C)S(=O)/N=C/c1cccc(-c2cccc(C3CCCC3)c2)c1-c1ccc(C2CCCCCC2)cc1,GVIFDJILXZXTGU-YRRMYEEHSA-N
+rxn:5:189676:225435:227052,CC(C)(C)Sc1ccc(-c2ccc(CC(=O)N3CCCC3)cc2-c2ccccc2CN2CCCCC2)cc1,UAWPSAVQMPDLAM-UHFFFAOYSA-N
+rxn:5:189676:227052:225394,CC(C)(C)Sc1ccc(-c2cc(CC(=O)N3CCCC3)ccc2-c2cc(C3CCC3)cc(C3CC3)c2)cc1,MVIVHGDSMSQQRD-UHFFFAOYSA-N
+rxn:5:189718:228210:223164,O=[N+]([O-])c1cc(-c2cc(F)c(F)c(NC3CC3)c2)c(-c2ccc(N3CCCC3)s2)cc1OC1CCOCC1,YXWPPFULIDARFE-UHFFFAOYSA-N
+rxn:5:189718:228383:226661,Cc1cc(-c2cc(OC3CCOCC3)c([N+](=O)[O-])cc2-c2cc(N3CCN(C)CC3)cs2)cnc1C(F)F,IKJFPNOFXVKPMC-UHFFFAOYSA-N
+rxn:5:189829:226335:222414,COc1c(-c2ccc(C3COC3)c(C#N)c2)cc(C(=O)N2CCCC2)cc1-c1cc(C)ccc1S(N)(=O)=O,QUHYLEOWZOMFAV-UHFFFAOYSA-N
+rxn:5:189909:225803:223113,CC1(C)C(=O)Nc2ccc(-c3ccc(-c4ccnc(OC5CCOCC5)c4)c(CCN4CCOCC4)c3)cc21,CPCGFGFVIPGGHM-UHFFFAOYSA-N
+rxn:5:189952:222417:223061,COc1c(-c2cc(C3CCNCC3)ncc2F)cc(C(=O)N2CCOCC2)cc1-c1cnc(=O)[nH]c1C(C)C,QVNILNJNSDYRSX-UHFFFAOYSA-N
+rxn:5:189952:222981:227799,COc1c(-c2ccnc(NC3CCCCC3)c2)cc(C(=O)N2CCOCC2)cc1-c1cnc(C(F)(F)F)c(F)c1,RSAJTKIKEOSLSQ-UHFFFAOYSA-N
+rxn:5:189952:225976:223113,COc1c(-c2ccc3c(c2)C(C)(C)C(=O)N3)cc(C(=O)N2CCOCC2)cc1-c1ccnc(N2CCOCC2)c1F,DYGVGHYXDZVWNE-UHFFFAOYSA-N
+rxn:5:190000:227045:225407,CC(C)(C)Sc1cccc(-c2cc(-c3ccc(C4CCCCCC4)cc3)ccc2CC(=O)N2CCCCC2)c1,ZYRYAGYNLJUITM-UHFFFAOYSA-N
+rxn:5:190001:226771:225880,COC(=O)c1cc(F)c(F)cc1-c1cc(CC(=O)N2CCCCC2)ccc1-c1cc(C2CCOCC2)ncc1F,UDCQJRHTBNBMIC-UHFFFAOYSA-N
+rxn:5:190001:226907:226148,C[Si](C)(C)C#Cc1cccc(-c2ccc(CC(=O)N3CCCCC3)cc2-c2cccc3c2CCC32CC2)c1,PSKNLUPWNHAKPX-UHFFFAOYSA-N
+rxn:5:190097:225934:226731,CN(C)S(=O)(=O)c1ccccc1-c1ccc(-c2cnc(C(F)(F)F)c(C3CC3)c2)cc1CCN1CCCCC1,QQDIRTLMXKWTOT-UHFFFAOYSA-N
+rxn:5:190128:226146:228126,COc1ccc(-c2cc(C(=O)N3CCC(OC)CC3)ccc2-c2ccc(SC3CCCC3)cc2)c(C#N)c1,VCOFVACDWGXWCK-UHFFFAOYSA-N
+rxn:5:190131:225655:227943,COc1c(-c2cncc(N3CCC(C)CC3)c2)cc(C(=O)N2CCCCC2)cc1-c1cc(C)ccc1N(C)C,UAVNKPKBPRCCMK-UHFFFAOYSA-N
+rxn:5:190132:226146:227911,CCc1ccc(-c2cc(-c3ccc(SC4CCCC4)cc3)ccc2C(=O)N2CCC(OC)CC2)cc1C#N,AZQFMOPJTUYPLT-UHFFFAOYSA-N
+rxn:5:190132:226149:227052,COc1ccc(-c2ccc(C(=O)N3CCC(OC)CC3)c(-c3ccc(SC(C)(C)C)cc3)c2)cc1C(C)(C)C,BQXOPQOQHMPMLK-UHFFFAOYSA-N
+rxn:5:190132:227562:227052,COc1ccc(F)c(-c2ccc(C(=O)N3CCC(OC)CC3)c(-c3ccc(SC(C)(C)C)cc3)c2)c1OC,GIVOEPHCJBLSOF-UHFFFAOYSA-N
+rxn:5:190194:226794:227710,COC1CCN(Cc2cccc(-c3cnc(N4CCSCC4)nc3)c2-c2ccc(OS(C)(=O)=O)cc2)CC1,FTLQAHOBEABAKR-UHFFFAOYSA-N
+rxn:5:190194:227710:226662,COC1CCN(Cc2cccc(-c3ccc(OS(C)(=O)=O)cc3)c2-c2ccc(N3CCN(C)CC3)s2)CC1,GMGKIPDZRMGDBU-UHFFFAOYSA-N
+rxn:5:190195:223061:226664,CN(Cc1ccc(-c2cc(C3CCNCC3)ncc2F)c(-c2cc(N3CCCC3)ncc2F)c1)C1CCOCC1,ZVTCSVGHFHOFMM-UHFFFAOYSA-N
+rxn:5:190195:223141:227376,CN(Cc1ccc(-c2cncc(C3CCNCC3)c2)c(-c2cncc(N3CCCC3)c2)c1)C1CCOCC1,PDXXBROHVVYLPQ-UHFFFAOYSA-N
+rxn:5:190195:225784:222417,CC(C)c1[nH]c(=O)ncc1-c1cc(CN(C)C2CCOCC2)ccc1-c1ccc(CN2CCOCC2)nc1,OIRDXSPGAMWBGV-UHFFFAOYSA-N
+rxn:5:190195:226759:225871,COc1cc(-c2ccc(CN(C)C3CCOCC3)cc2-c2cccc(N3C(=O)C=CC3=O)c2)cc(C(F)(F)F)c1,VSVMKGRQDULESX-UHFFFAOYSA-N
+rxn:5:190196:228374:226045,Cc1cc([N+](=O)[O-])ccc1-c1ccc(CN(C)C2CCOCC2)c(-c2ccc(C(F)(F)C(F)(F)F)nc2)c1,QXMVMLLCNHUBJD-UHFFFAOYSA-N
+rxn:5:190199:222417:223056,CC(C)c1[nH]c(=O)ncc1-c1ccc(-c2ccc(N3CCC(O)CC3)nc2)cc1CN(C)C1CCOCC1,ZUUSISSLEZUKAU-UHFFFAOYSA-N
+rxn:5:190199:222417:225803,CC(C)c1[nH]c(=O)ncc1-c1ccc(-c2ccnc(OC3CCOCC3)c2)cc1CN(C)C1CCOCC1,KPVHXYILCMIFFM-UHFFFAOYSA-N
+rxn:5:190199:223061:222417,CC(C)c1[nH]c(=O)ncc1-c1ccc(-c2cc(C3CCNCC3)ncc2F)c(CN(C)C2CCOCC2)c1,JOBKRFLNSLCUSJ-UHFFFAOYSA-N
+rxn:5:190200:226663:225451,CN(Cc1cc(-c2ccc(SC3CCCCC3)cc2)cc(-c2ccc(N3CCSCC3)nc2)c1)C1CCOCC1,JTQJPOIHVDSNOO-UHFFFAOYSA-N
+rxn:5:190264:227038:225661,COc1ccc(C(C)C)cc1-c1cc(CC(=O)N2CCC(C)CC2)ccc1-c1ccc(N2CCOCC2)cc1C,YEJKTSRIUWRBTQ-UHFFFAOYSA-N
+rxn:5:190264:227591:227525,CCc1cnc(C(F)F)cc1-c1ccc(CC(=O)N2CCC(C)CC2)cc1-c1ccc(C(F)F)cc1OC,YKAKKGAROTUCRH-UHFFFAOYSA-N
+rxn:5:190264:227695:226062,COc1cc(-c2cc(CC(=O)N3CCC(C)CC3)ccc2-c2cc(C(C)C)cc(C(C)C)c2)cc([N+](=O)[O-])c1,QEMAXBNOWJQFMI-UHFFFAOYSA-N
+rxn:5:190265:229062:223062,CC1CCCN(C(=O)Cc2ccc(-c3cnc(C4CCNCC4)cc3F)c(-c3ccc(C#N)n3C)c2)C1,SPEKIRCYPSPYQD-UHFFFAOYSA-N
+rxn:5:190299:226028:228305,COc1ccc(-c2ccc(C(F)(F)F)c(C#N)c2F)cc1C=C1SC(=O)N(c2ccc(-c3cnc(OC(C)C)cn3)cc2)C1=O,WUNZDFOVIKWCDS-UHFFFAOYSA-N
+rxn:5:190307:225886:225498,CC1CCN(CCc2cc(-c3ccc4c(ccn4S(C)(=O)=O)c3)ccc2-c2cc(C3CCCCC3)ccc2F)CC1,HPCFDUYQZIQQEZ-UHFFFAOYSA-N
+rxn:5:190309:226573:227657,Cc1nc(OC(C)(C)C)ncc1-c1ccc(-c2ccc(N3CCOCC3)s2)c(CCN2CCCCC2C)c1,SXUHXLGBHJCZMJ-UHFFFAOYSA-N
+rxn:5:190336:223377:227304,COc1c(-c2cnc3c(c2)CC(=O)N3)cc(C(=O)N2CCCC(C)C2)cc1-c1cnc(OC(C)C)cc1C,WTURVOVWOBLAAT-UHFFFAOYSA-N
+rxn:5:190337:227802:228018,COc1c(-c2cc(F)cc(C3CC3)c2)cc(C(=O)N2CCC(C)CC2)cc1-c1c(F)c(F)c(F)c(F)c1F,KGZHMFABVBLSON-UHFFFAOYSA-N
+rxn:5:190484:223146:223312,O=C(c1cccc(-c2cccc(C3CNCCO3)c2)c1)N1CCC(c2ccccc2-c2ccc(C3CNC3)cc2)S(=O)(=O)CC1,CXVYOKVUGAIFTI-UHFFFAOYSA-N
+rxn:5:190484:226914:228220,Cc1cc(CC(C)C)ccc1-c1cccc(C(=O)N2CCC(c3ccccc3-c3cc(C(C)C)ncc3F)S(=O)(=O)CC2)c1,SFSBFYOMJHHWLX-UHFFFAOYSA-N
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