diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -52983,3 +52983,1526 @@ rxn:5:228747:193972:226366,Cc1cc(-c2c(F)cccc2C#N)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccnc
 rxn:5:228752:193972:226366,Cc1cc(-c2cc(F)ccc2C#N)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccnc(N2CCCCC2)c1,UUFANAFUSCDHJC-UHFFFAOYSA-N
 rxn:5:229015:178295:226068,COC(=O)C1(c2cc(-c3c(C)cc(C(C)(C)C)cc3C)ccc2-c2ccsc2C(C)C)CCC(=O)CC1,TWENALIAOGKELK-UHFFFAOYSA-N
 rxn:5:229015:178295:226144,COC(=O)C1(c2cc(-c3ccc(C#C[Si](C)(C)C)cc3)ccc2-c2ccsc2C(C)C)CCC(=O)CC1,YDCZJCNBQQOOQB-UHFFFAOYSA-N
+rxn:4:173324:223898,COCCOc1cc(C(=O)OC)cc(-c2ccc(N(C(=O)OC(C)(C)C)C(C)C)cc2)c1,QIBFMQXFTQDUFT-UHFFFAOYSA-N
+rxn:4:173413:222679,CCOC(=O)C(Cc1ccc(-c2cc(NC(=O)OC(C)(C)C)ccc2OC)cc1)C(C)=O,SGBQWDSFIYGTFT-UHFFFAOYSA-N
+rxn:4:173456:222754,COc1ccc(C(=O)NC(C)(C)C)c(-c2ccc(CC(=O)CC(=O)OC(C)(C)C)cc2)c1,CMEVPHYKRCXZBF-UHFFFAOYSA-N
+rxn:4:173554:224681,CC(C)(C)OC(=O)c1ccc(C(=O)OC(C)(C)C)c(-c2ccc(C(=O)N3CCCCC3)c(F)c2)c1,LMCYCTLKXUQRTG-UHFFFAOYSA-N
+rxn:4:173598:223847,CCCCCC1CCC(c2ccc(-c3cc4oc(C)c(C(=O)OC)c4cc3OCC(=O)OC)cc2)CC1,NONKBIHZIAEOTI-UHFFFAOYSA-N
+rxn:4:173704:223082,CNS(=O)(=O)c1c(C)cc(-c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)c3c(OC)cccc23)cc1C,UBFHQGRIYAEWCT-UHFFFAOYSA-N
+rxn:4:173704:223556,COc1cccc2c(-c3ccc4c(c3)c3ccccc3n4C(=O)OC(C)(C)C)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,BDMSHCPHWPCCPT-UHFFFAOYSA-N
+rxn:4:173761:223583,COC(=O)C(=O)CC(=O)c1cccc(-c2cn(C(=O)OC(C)(C)C)c3cc(C(=O)OC)ccc23)c1,OEOLWSUDDONCCE-UHFFFAOYSA-N
+rxn:4:174072:222394,CC(C)OCc1ccc(OC(F)(F)F)c(-c2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)c1,YUOGHHOZAAQITJ-MXVIHJGJSA-N
+rxn:4:174092:223842,CC(C)CSCC(=O)c1ccc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC(C)CC2)cc1,NMNAWRQQIFXOLJ-UHFFFAOYSA-N
+rxn:4:174136:223593,CCOc1cc(OCC)c(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(Cl)c2)cc1C(C)=O,LFYYMLFWLDKDDY-UHFFFAOYSA-N
+rxn:4:174142:222614,CCOC(=O)c1cc(OCC)c(C)cc1-c1ccc(S(=O)(=O)NC2CC2)cc1C(F)(F)F,XGUUZQOMWHQBNO-UHFFFAOYSA-N
+rxn:4:174158:224290,CCOC(=O)c1cc(F)cc(-c2ccc(Cl)cc2OCCN2CCOCC2)c1OC(C)C,GBIQERXIUCDKTF-UHFFFAOYSA-N
+rxn:4:174195:223602,CC(C)(C)OC(=O)CC(=O)c1cccc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)c1,LZGJPFZRXHJMGE-UHFFFAOYSA-N
+rxn:4:174372:225361,COC(=O)c1cc(-c2cn(C3CCCC3)nc2C(F)(F)F)ccc1S(=O)(=O)c1ccc(C(F)(F)F)cc1,QBCYRGPRAMMBKK-UHFFFAOYSA-N
+rxn:4:174471:223946,CCN(C(=O)OC(C)(C)C)c1ccc(-c2cc(C(F)(F)F)ccc2CO[Si](C)(C)C(C)(C)C)c(Cl)c1,FPMYNDQDMCGPOU-UHFFFAOYSA-N
+rxn:4:174497:223928,COc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cnc4c(c3)CN(C(=O)OC(C)(C)C)CC4)c2)cc1,IQOPEVGGSYVDKJ-UHFFFAOYSA-N
+rxn:4:174515:222708,CC(C)CC(=O)NS(=O)(=O)c1ccc(-c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)cc1,CHEPNSDHVKSEAC-UHFFFAOYSA-N
+rxn:4:174540:224127,CCN1CCN(C(C)c2ccc(-c3cccc(OCC45CC(C(=O)OC)(C4)C5)c3)cc2)CC1,PNJBUYHHONJBFZ-UHFFFAOYSA-N
+rxn:4:174605:222778,COC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1cccc(-c3cncc(CNC(=O)OC(C)(C)C)c3)c1)C2=O,PKGBIJGXUBYFPJ-UHFFFAOYSA-N
+rxn:4:174649:226067,COc1ccc(-c2ccc(C3=CCCCC3)cc2)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,OQKUXLFZXBRQRB-UHFFFAOYSA-N
+rxn:4:174649:226097,COc1ccc(-c2ccc(COCC3CC3)cc2)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,YJONHQRURCASMU-UHFFFAOYSA-N
+rxn:4:174657:227063,COc1ccc(-c2ccc(C)cc2OC(C)C)cc1C=C1Oc2cc(OC(=O)C3CCCCC3)ccc2C1=O,CZNKELHIJSJECM-UHFFFAOYSA-N
+rxn:4:174798:223588,CC(=O)COC(=O)c1ccccc1-c1cnc(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1,JSTPJOPMBBJLFB-UHFFFAOYSA-N
+rxn:4:175369:223784,CCOC(=O)/C(C)=C/c1c(F)cc(-c2ccc(OCCN3CCN(CC)CC3)c(F)c2)cc1F,NZLQMCMIKBAKNB-NBVRZTHBSA-N
+rxn:4:175433:224280,COC(=O)c1cc(C(=O)C(C)C)cc(-c2cc3c(s2)CCN(C(=O)OC(C)(C)C)C3)c1,ODUDOWQQMOVAFG-UHFFFAOYSA-N
+rxn:4:175483:222614,O=S(=O)(NC1CC1)c1ccc(-c2ccc(-c3cccc(OC(F)(F)F)c3)c(C(F)(F)F)c2)c(C(F)(F)F)c1,NRUPAMXUGMOJRF-UHFFFAOYSA-N
+rxn:4:175774:223490,CCOc1ccccc1C(=O)c1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc1Cl,KLVXNJPXRLSXJN-UHFFFAOYSA-N
+rxn:4:175777:223559,COc1ccc(C(=O)Cc2ccc(F)cc2)c(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1,VYMFLACLMOVCPR-UHFFFAOYSA-N
+rxn:4:175917:225222,COC(=O)c1cc(-c2cc(N3CCCCC3C)ncc2F)c(OC2CCCCO2)cc1F,NBHKKASNHMVDKW-UHFFFAOYSA-N
+rxn:4:176018:224501,COc1cc(-c2ccc(OCC3CCCCN3C)cc2)c(F)cc1OCC1CCCCC1,IPOISJNVQWKZBM-UHFFFAOYSA-N
+rxn:4:176242:223785,CCN1CCN(CCOc2ccc(-c3ccccc3C=C3Oc4cc(OC(=O)C5CC5)ccc4C3=O)cc2Cl)CC1,BCCSXCHSYJHIGF-UHFFFAOYSA-N
+rxn:4:176322:226567,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2ccc(C(=O)C(=O)OC)cc2)C(C)(C)CC1(CC)CC,DWTQIZKUQJVEBL-UHFFFAOYSA-N
+rxn:4:176382:223541,O=S(=O)(c1cc(F)c(F)cc1-c1c(F)cccc1OCC(F)F)N1CCC2(CC1)OCCO2,HFKLOXPESWZELR-UHFFFAOYSA-N
+rxn:4:176505:223649,CC(C)(C)OC(=O)N1CCN(c2cccc(-c3cc(F)cc(CC(=O)C(F)(F)F)c3)c2)CC1,MVNVELCMYIBQAL-UHFFFAOYSA-N
+rxn:4:176692:223786,CC(=O)c1cc(-c2ccc(OCCCN3CCN(C)CC3)c(Cl)c2)ccc1OC(F)(F)F,QSHSVENEOSCCNF-UHFFFAOYSA-N
+rxn:4:177963:223597,Clc1cc(-c2ccccc2CSC2CCCC2)ccc1OCCN1CCC2(CC1)OCCO2,RJKFSBNWIVKVIQ-UHFFFAOYSA-N
+rxn:4:178164:223559,CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC(C)C)cc(C(C)C)c3)cc21,XPYDLCOSZJYUFK-UHFFFAOYSA-N
+rxn:4:178364:224986,CC1(C)CC(=O)C(CC(=O)c2ccc(-c3ccc(N4CCCCC4)cc3C#N)cc2)C(=O)C1,SMALLBCEXHRHOI-UHFFFAOYSA-N
+rxn:4:178381:224970,CC(C)(C)c1cc(C(C)(C)C)c(-c2ccc(S[Si](C)(C)C(C)(C)C)cc2)c(C(C)(C)C)c1,JGWSMOMTTYODTC-UHFFFAOYSA-N
+rxn:4:178384:226730,Clc1nc(OC2CCC2)ncc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,VWGADHJTWNRITA-UHFFFAOYSA-N
+rxn:4:178384:227216,COCCOc1ccccc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,UXEHUOHVODZMML-UHFFFAOYSA-N
+rxn:4:178384:227349,COc1cc(C)cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1OC,XSVBTTUWUNRHOG-UHFFFAOYSA-N
+rxn:4:178384:228094,CCCOc1cncc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1,FCNFPQXWRFBJTB-UHFFFAOYSA-N
+rxn:4:178384:228113,CCc1nc(OC)ccc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,ULEOGKGUERNAOV-UHFFFAOYSA-N
+rxn:4:178384:228637,Cc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(C)cc1F,CMZFPMGENPAQBL-UHFFFAOYSA-N
+rxn:4:178384:229170,Cc1nc(Cl)ncc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,VDIHEMQESIQSEM-UHFFFAOYSA-N
+rxn:4:178597:225458,Cc1cc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cc(-c2ccccn2)c1,WIZDJXJDHMJPPS-UHFFFAOYSA-N
+rxn:4:178597:227322,COc1c(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cncc1C(C)C,MPBVIVWTWKYKPF-UHFFFAOYSA-N
+rxn:4:178597:227704,COc1cnc(C(F)F)cc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,OUWDWLWBVCDNJF-UHFFFAOYSA-N
+rxn:4:178597:228119,CC(C)Sc1ccc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cn1,BOVOJYNOGNLRJS-UHFFFAOYSA-N
+rxn:4:179937:223540,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1-c1cc(C)ccc1OC(C)C,VIJGHLLTFODLLO-UHFFFAOYSA-N
+rxn:4:180333:223648,COc1c(C)c(C)c(OC)c(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1C,MARQTSNSTIPLNO-UHFFFAOYSA-N
+rxn:4:180691:223712,COc1ccc(-c2cc(OC)c(OC)c3c2CCC3=O)cc1C12CC3CC(CC(C3)C1)C2,RLUYDVWWZFKZSE-UHFFFAOYSA-N
+rxn:4:180792:224197,CCOC1CCC2(CC1)Cc1ccc(-c3ccc(CN4CCN(CC)CC4)c(F)c3)cc1C2=O,WSDXVPGUJFOADK-UHFFFAOYSA-N
+rxn:4:180792:225043,CCOC1CCC2(CC1)Cc1ccc(-c3ccc(OC4CCCCC4)c(F)c3)cc1C2=O,YZBGTEBHMQQTQU-UHFFFAOYSA-N
+rxn:4:180815:224868,COc1ccc(-c2cccc(OCC3CCCCC3)c2)cc1C12CC3CC(CC(C3)C1)C2,WQPCNINYATWNPK-UHFFFAOYSA-N
+rxn:4:180815:224959,COc1ccc(-c2ccc(OCC3CCCCO3)cc2)cc1C12CC3CC(CC(C3)C1)C2,MRFMBQAHRRMLSG-UHFFFAOYSA-N
+rxn:4:180856:222602,CC(C)Cc1cc(-c2cccc3c2-c2ccccc2C32c3cc(C(C)(C)C)ccc3-c3ccc(C(C)(C)C)cc32)c(S(=O)(=O)NC(C)(C)C)s1,BMYBXAJUZPROLL-UHFFFAOYSA-N
+rxn:4:182230:223608,O=C1CCOc2c1cc(C(F)(F)F)cc2-c1ccc(OC(F)(F)F)c(S(=O)(=O)N2CCOCC2)c1,JOERGHITVGCAFM-UHFFFAOYSA-N
+rxn:4:182359:224704,COC1CCC2(CC1)Oc1ccc(-c3cc(F)c(F)c(N4CCC(C)CC4)c3)cc1C2=O,KOOBTQSPGQQIHC-UHFFFAOYSA-N
+rxn:4:182372:223573,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3)cc1C2=O,GSLKVCAUHMRZHM-MGHSXBRPSA-N
+rxn:4:183272:225684,Cc1nc(C2CCOCC2)ccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCO2,NSLWTLYBMFGKAV-UHFFFAOYSA-N
+rxn:4:183273:224159,CC(C)(C)OC(=O)n1ccc2c(-c3ccc4c(c3)OCCOCCOCCOCCOCCOCCO4)cccc21,ZBRQTNGBECJGKA-UHFFFAOYSA-N
+rxn:4:183274:223190,CNS(=O)(=O)c1ccc(F)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2,LQJWUNYZQRHWTK-UHFFFAOYSA-N
+rxn:4:183274:228907,COc1nccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCOCCO3)c1Cl,CLUBQRDIKRDDCB-UHFFFAOYSA-N
+rxn:4:183274:229279,Clc1ncncc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2,FYAHSMOETGSFQI-UHFFFAOYSA-N
+rxn:4:183539:223767,CCOC(=O)Cc1cc(-c2cc3ccc(C#N)cc3n2C(=O)OC(C)(C)C)cc(C(F)(F)F)c1C#N,YXJMMHDGQXHGIE-UHFFFAOYSA-N
+rxn:4:183540:224257,CCOC(=O)Cc1cc(-c2cc(C(=O)N3CCCCC3C)ccc2Cl)c(C(F)(F)F)cc1C#N,HUHBWMSPTRNLJH-UHFFFAOYSA-N
+rxn:4:183772:226844,O=C(COc1cc(OC(F)(F)F)ccc1-c1ccnc(C(=O)C(F)(F)F)c1)N1CCCC(F)(F)C1,MUAUINMXUMWPLH-UHFFFAOYSA-N
+rxn:4:183790:225128,CCN(Cc1ccc(F)cc1-c1cc(C2(C(=O)OC)CC2)ccc1F)C(=O)OC(C)(C)C,QYOSBIMJDSZCFT-UHFFFAOYSA-N
+rxn:4:183801:226303,CCCC(=O)c1ccc(Cl)c(-c2cc(C)cc(N(CC(F)(F)F)C(=O)OC(C)(C)C)c2)c1,SMECOJAFXFUZOO-UHFFFAOYSA-N
+rxn:4:183829:224395,CC(C)(C)OC(=O)N(Cc1cc(-c2cc(N3CCOCC3)cc(C(F)(F)F)c2)ccc1F)C1CC1,FHFKFRZJGUXGBY-UHFFFAOYSA-N
+rxn:4:183866:222655,CCOC(=O)c1c(C)c(-c2ccc(C(=O)NC3CCCCC3)c(Cl)c2)c(C)n1C(=O)OC(C)(C)C,KOFMHWHBWKXZGF-UHFFFAOYSA-N
+rxn:4:183958:224650,CC(C)(C)OC(=O)N1CCC(COc2ccc(-c3cc(F)ccc3OCC3CCOCC3)cc2)C1,IAMOVFBJPSUFCV-UHFFFAOYSA-N
+rxn:4:183966:224724,CCN(CC)S(=O)(=O)c1ccc(C)c(-c2cc(Cl)cc(OCC3CCN(C(=O)OC(C)(C)C)C3)c2)c1,FKJYBANMLWAEID-UHFFFAOYSA-N
+rxn:4:183986:222404,Cc1cc(-c2ccc(C3NC(=O)NC3=O)cc2)cc(CN(C(=O)OC(C)(C)C)C(C)C)c1F,PCWCVVIEJCTBAB-UHFFFAOYSA-N
+rxn:4:184004:223018,COc1ccc(CCN2C(=O)C(=Cc3ccc(-c4ccc5c(c4)NC(=O)C(C)(C)O5)cc3)SC2=S)cc1OC,XENLLHHCKCQVAJ-UHFFFAOYSA-N
+rxn:4:184011:225915,CCOc1cc(S(=O)(=O)N(CC)C2CCCCC2)ccc1-c1ccc(C(F)(F)F)c(OCC)c1,XJFHAKLHYSBYCX-UHFFFAOYSA-N
+rxn:4:184011:226661,CCOc1cc(S(=O)(=O)N(CC)C2CCCCC2)ccc1-c1cc(N2CCN(C)CC2)cs1,ULTNCTYODWJQAK-UHFFFAOYSA-N
+rxn:4:184066:222466,CC(C)(C)OC(=O)N(Cc1cccc(Cl)c1-c1cc(C2CCCCC2)nc(C2CCNCC2)c1)C1CCCCC1,CLNBYSSMUVLYME-UHFFFAOYSA-N
+rxn:4:184067:227056,COc1cccc(C2CC2)c1-c1ccc(CN(C(=O)OC(C)(C)C)C2CCC(F)(F)CC2)cc1,GYKBARBSDKBOGY-UHFFFAOYSA-N
+rxn:4:184087:225830,Cc1nc(N2CCCCC2)ncc1-c1ccc(CN(C(=O)C2=C(c3ccccc3)SCCO2)C2CCS(=O)(=O)C2)o1,ILOLCCLRYVHHFG-UHFFFAOYSA-N
+rxn:4:184094:225745,CC(C)Cc1ccc(-c2ccccc2C(=O)N(Cc2ccc(C(C)C)cc2)C2CCS(=O)(=O)C2)cc1[N+](=O)[O-],KWQCWDJMTJENPS-UHFFFAOYSA-N
+rxn:4:184100:222396,Cc1cc(CN(C(=O)OC(C)(C)C)C2CCC(C)(C)CC2)cc(-c2ccc(C(=O)NC3CCC(O)CC3)cc2)c1,INGAHUSGOAWNLH-UHFFFAOYSA-N
+rxn:4:184112:223948,CCN(CC)C(=O)COc1ccc2ccccc2c1-c1cc(C(=O)OC)cc(C(=O)OC(C)(C)C)c1,RMHOXLWGUXNIFN-UHFFFAOYSA-N
+rxn:4:184222:224743,CC(C)(C)OC(=O)c1cc(F)c(-c2ccc(CN(C(=O)OC(C)(C)C)C3CCCCC3)c3ccccc23)c(F)c1,FWXTVYKXHHPTNI-UHFFFAOYSA-N
+rxn:4:184230:223085,CCCCC(CC)CN1C(=O)c2cccc3c(-c4cnc(Cl)c(N5CCC(O)C5)c4)ccc(c23)C1=O,LNPMTAMYOBOPTK-UHFFFAOYSA-N
+rxn:4:184492:224818,CCOC(=O)c1cc(C#N)c(-c2ccc(S(=O)(=O)N3CCSCC3)cc2)c(C(F)(F)F)c1,UXZOEWOZSODEKD-UHFFFAOYSA-N
+rxn:4:184685:222724,CN(C)C(=O)Cc1ccc(-c2cnc(N3CCNCC3)c(C(F)(F)F)c2)cc1OC(F)(F)F,XOBOBKYMMBZZSP-UHFFFAOYSA-N
+rxn:4:184738:222804,O=C(c1ccc(-c2ccc(NC3CCS(=O)(=O)CC3)cc2)cc1OCC(F)(F)F)N1CCC1,RNIYWZUKQCUMFZ-UHFFFAOYSA-N
+rxn:4:184748:224818,O=C(c1ccc(-c2ccc(S(=O)(=O)N3CCSCC3)cc2)cc1OCC(F)(F)F)N1CCC1(F)F,VJMHKVZDXVTWBZ-UHFFFAOYSA-N
+rxn:4:184916:223823,CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccc(C(=O)N4CCC4)c(OCC4CC4)c3)cn2)CC1,UCHDGESBGPBGOE-UHFFFAOYSA-N
+rxn:4:184943:224170,CCN(CC)C(=O)C1(c2ccc(-c3ccc(OCCCN4CCCC4)c(Cl)c3)cc2)CC1,NRORVIYAJNZSMF-UHFFFAOYSA-N
+rxn:4:184960:223541,CN(Cc1ccccc1)C(=O)Cc1ccc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC3(CC2)OCCO3)cc1,KCKGMJIPYICLDW-UHFFFAOYSA-N
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+rxn:4:185114:228334,CCOc1cnc(F)c(-c2ccc(S(=O)(=O)CC(=O)N3CCC(C(F)(F)F)CC3)cc2)c1,JYGQPWXRZZRXRL-UHFFFAOYSA-N
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+rxn:4:213058:224198,CCN1CCN(Cc2ccc(-c3cnc(OC4CCCN(C(=O)Cc5ccc(F)cc5)C4)nc3)c(F)c2)CC1,ISOHKUVPMVMLFR-UHFFFAOYSA-N
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+rxn:4:213164:222584,O=C(C1CCCC1)N1CCCC(COc2ncc(-c3ccc(OCCCN4CCNCC4)c(F)c3)cn2)C1,RMNRDZASOXBZBB-UHFFFAOYSA-N
+rxn:4:213165:223520,COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1ccc(C(C)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,SABKVLBNYVQWIR-UHFFFAOYSA-N
+rxn:4:213174:223920,Cc1ccc(OCC2CCN(C(=O)c3ccc(-c4ccc(C(=O)N(C)C5CCCCC5)cc4Cl)cc3)CC2)nn1,NSFCNSYVFFQHOD-UHFFFAOYSA-N
+rxn:4:213179:224686,Cc1ccc(OCC2CCN(C(=O)c3cccc(-c4ccc(C(=O)N5CCCCC5)cc4F)c3)CC2)nn1,NWSYIYCPKGOOAF-UHFFFAOYSA-N
+rxn:4:213196:222584,O=C(C1CCOCC1)N1CCCC(COc2ncc(-c3ccc(OCCCN4CCNCC4)c(F)c3)cn2)C1,RCXQIBFOPVIRTM-UHFFFAOYSA-N
+rxn:4:213205:225159,Cc1cnc(OCC2CCCN(S(=O)(=O)c3ccc(-c4cccc(C(=O)N5CCOCC5)c4)cc3)C2)nc1,BEFFLQHEFALFBA-UHFFFAOYSA-N
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+rxn:4:213216:226477,CCCCOc1ncc(Cl)cc1-c1cnc(OCC2CCCN(CC3CCCCO3)C2)nc1,DTMBIYSFGNNCKV-UHFFFAOYSA-N
+rxn:4:213216:227564,COc1ccc(Cl)c(-c2cnc(OCC3CCCN(CC4CCCCO4)C3)nc2)c1OC,YGZBCBGLCFWXBE-UHFFFAOYSA-N
+rxn:4:213226:223844,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc(S(=O)(=O)N4CCCC4)cc3C(F)(F)F)c2)[nH]1,AVWKLHHWUDKUFA-VWLOTQADSA-N
+rxn:4:213226:224351,CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2cccc(-c3ccc(C4CCCCO4)c(C(F)(F)F)c3)c2)[nH]1,RTSAQVNHASBYHZ-PMCHYTPCSA-N
+rxn:4:213231:226039,CCc1nn(S(=O)(=O)N(C)C)cc1-c1cc(F)ccc1CC(=O)N1CCC(N(C)c2ccccn2)CC1,COWCWQNNZIBQCB-UHFFFAOYSA-N
+rxn:4:213257:226275,Cc1cc(-c2c(C)nn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2C)cnc1OCC(C)C,RYAPCOSFSPRQDX-UHFFFAOYSA-N
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+rxn:4:213266:228440,COc1cc(Cl)c(F)c(-c2cc(C(=O)OC(C)(C)C)cc(N3CCN(C(C)C)CC3)n2)c1,UDSFIQFNNPGCCW-UHFFFAOYSA-N
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+rxn:4:213274:224317,CN1CCN(C(=O)c2ccc(-c3ccc(-c4ccc(=O)n(CC(=O)N5CCOC(c6ccccc6)C5)n4)cc3)c(F)c2)CC1,PRNBRJSZACLONA-UHFFFAOYSA-N
+rxn:4:213305:222573,CC(=O)N(CCN(C)C)c1nc2ccc(-c3cc(F)cc(C(=O)NCC4CCCCC4)c3)cc2s1,YESWTTAOGVSUSI-UHFFFAOYSA-N
+rxn:4:213387:225564,COC(=O)C(C)(C)c1cccc(-c2ccc3c(c2)ncn3CC2CCN(C(=O)OC(C)(C)C)CC2)c1,IBYSVZOIMCOOGO-UHFFFAOYSA-N
+rxn:4:213406:222720,CCS(=O)(=O)c1ccccc1C(=O)N1CCN(c2nc3ccc(-c4ccc(N5CCNCC5)cc4C(F)(F)F)cc3s2)CC1,XSFLQTUAKPPBRR-UHFFFAOYSA-N
+rxn:4:213480:224244,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4ccc(Cl)c(C(=O)N5CCC(C)CC5)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,MSMFQPCGYULXBP-XYCNDIFFSA-N
+rxn:4:213480:224663,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4ccc(CN5CCN(C)CC5)c(F)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,YEOQKIHMSZULJM-RDPIHECBSA-N
+rxn:4:213480:226420,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4ccc(F)c(N5CCCC5)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,LKQWPKWLNKEWOQ-CPPXEKLYSA-N
+rxn:4:213481:223047,COC12CC(COC(=O)c3cncc(-c4cc(F)cc(C(=O)NC5CC5)c4)c3)CN(C)C1Cc1cn(C)c3cccc2c13,DLKNOJJCKRPLDT-UHFFFAOYSA-N
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+rxn:4:213657:224283,CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)cn2)CO1,DUVZGQROOHUNEW-MRXNPFEDSA-N
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+rxn:4:213718:223712,COc1ccc(-c2cnn(CC3CN(CC4COCCO4)C3)c2)cc1C12CC3CC(CC(C3)C1)C2,ATHIIAJVPXDIPQ-UHFFFAOYSA-N
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+rxn:4:220221:224804,CC(C)Oc1ccc(-c2ccc(C3Cn4nc(C(=O)N5CCN(C)CC5)cc4CO3)cc2)cc1OC(F)(F)F,WDFGOLWSFCVSTO-UHFFFAOYSA-N
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+rxn:4:220430:224595,COc1cc(N2CCCC(C)C2)ccc1-c1cnc(N2CCCN(C3CCSC3)CC2)nc1,HUJLHJMNCDCMEZ-UHFFFAOYSA-N
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+rxn:4:220533:222848,CCc1cc(-c2cnc(N3CC(N4CC5CCCC5C4)C3)nc2)cc(C2CCCNC2)n1,WATCIDCUBMUKCK-UHFFFAOYSA-N
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+rxn:4:221147:222621,CC(C)Cc1cc(-c2cnc(OCC3CCCN(c4cc(C#N)ccn4)C3)nc2)cc(C2CCCNC2)n1,AIPSNZHCHJIAPH-UHFFFAOYSA-N
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