diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -85943,3 +85943,1628 @@ rxn:5:228890:193869:225470,Cc1cc(-c2cnc(F)c(C#N)c2)c(S(=O)(=O)N2CCCCC2)cc1-c1ccc
 rxn:5:228890:193869:226427,Cc1cc(-c2cnc(F)c(C#N)c2)c(S(=O)(=O)N2CCCCC2)cc1-c1cc(N2CCC(C)CC2)cs1,ASZQFSZBESLBRN-UHFFFAOYSA-N
 rxn:5:228890:193972:225462,Cc1cc(-c2cnc(F)c(C#N)c2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cccc(N2CCC(C)CC2)c1,HSFRHSGGZOUORP-UHFFFAOYSA-N
 rxn:5:228970:193870:225926,Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2ccc(S(=O)(=O)N3CCC3)cc2)cc1-c1ccc(C(F)(F)F)s1,IZYCMYISQOBFPD-UHFFFAOYSA-N
+rxn:4:173508:224950,COc1ccc(-c2ccc(OCCOC3CCCCO3)c(OC)c2)c(CN2CCCC2)c1,IVUUNDBYYVRJAO-UHFFFAOYSA-N
+rxn:4:173596:224158,COc1ccc(OC)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc2c(ccn2C(=O)OC(C)(C)C)c1,VGKLJNHQUZSKAT-UHFFFAOYSA-N
+rxn:4:173631:223489,CCOC(=O)c1c(C)oc2cc(-c3ccc(S(=O)(=O)N4CCC(O[Si](C)(C)C(C)(C)C)CC4)cc3)c(OCc3cccc(F)c3)cc12,JADKGCOGYBTQNB-UHFFFAOYSA-N
+rxn:4:173643:222682,COC(=O)c1c(C)oc2cc(-c3cccc(OC)c3NC(=O)OC(C)(C)C)c(OCC(=O)C(C)(C)C)cc12,OQZZABVMLKRJIG-UHFFFAOYSA-N
+rxn:4:173657:224842,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc3c(c1)C(C)(C)CCC3(C)C)C2=O,KJEJLYUTGUZLDL-UHFFFAOYSA-N
+rxn:4:173657:225752,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccccc1-c1cc(C(=O)OC)cnc1C(C)C)C2=O,BVLPTHCQRYRTFN-UHFFFAOYSA-N
+rxn:4:173715:222700,FC(F)(F)Oc1ccc(OC(F)(F)C(F)(F)F)c(-c2ccc(C(F)(F)F)cc2C2CCCNC2)c1,VABMPTRJXRXXLH-UHFFFAOYSA-N
+rxn:4:173782:222708,COC(=O)c1ccc(-c2ccc(S(=O)(=O)NC(=O)CC(C)C)cc2)cc1OCC(F)(F)F,IAHSODGWQKOCLY-UHFFFAOYSA-N
+rxn:4:173800:223888,CC(C)(C)OC(=O)N1CCCc2ccc(-c3cccc(OCC(F)(F)C(F)(F)C(F)(F)F)c3)cc21,JCIHSCUZSXKSOL-UHFFFAOYSA-N
+rxn:4:173978:223559,CCOCc1cc(C(=O)OC)cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1,XQBYJNLZBQKJFX-UHFFFAOYSA-N
+rxn:4:174075:223976,O=C(CC(=O)c1ccc(F)c(-c2cc(OC3CCCC3)cc(OC(F)(F)F)c2)c1)CC1CC1,OPMZHSAYFGWMFD-UHFFFAOYSA-N
+rxn:4:174378:222465,COc1ccc(-c2cc(C3CCCCC3)nc(C3CCCNC3)c2)cc1OCCC1OCCCO1,MEFOKNNNTWGDKB-UHFFFAOYSA-N
+rxn:4:174488:225737,CCCCOc1c(F)ccc(-c2ccc(C(=CC3CCCCC3)C(=O)OCC)cc2)c1F,GDZSHIFTFPKUDL-UHFFFAOYSA-N
+rxn:4:174522:223885,CC(C)[Si](C#Cc1ccc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)cc1)(C(C)C)C(C)C,FSFMPXLBDWXBGI-UHFFFAOYSA-N
+rxn:4:174568:224425,CCCC1CCC(c2ccccc2-c2cc3oc(C)c(C(=O)OC)c3cc2OC(=O)C(C)C)CC1,AIQHURPVQQJRIP-UHFFFAOYSA-N
+rxn:4:174575:222778,COC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1cncc(CNC(=O)OC(C)(C)C)c1)C2=O,SDOPZPXWPMKGFT-UHFFFAOYSA-N
+rxn:4:174603:224719,COC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(-c3cn(C(=O)OC(C)(C)C)nc3C(C)C)cc1)C2=O,OGWKCYIZYWXAMJ-UHFFFAOYSA-N
+rxn:4:174605:224842,COC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1cccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)c1)C2=O,YMHYNZDNYYFWOR-UHFFFAOYSA-N
+rxn:4:174635:223559,COc1ccc(C2=C(Sc3ccc(-c4ccc5c(c4)C(C)=CC(C)(C)N5C(=O)OC(C)(C)C)cc3)c3ccc(OC)cc3S2=O)cc1,HLZWWNHFHNHGGO-UHFFFAOYSA-N
+rxn:4:174649:226544,COC(=O)c1ccc(-c2ccc(OC)c(C=C3Oc4cc(OC(=O)C(C)(C)C)ccc4C3=O)c2)c(OC)c1,SYONTBFMAMYMPS-UHFFFAOYSA-N
+rxn:4:174654:222605,COc1ccc(S(=O)(=O)NC2CCCC2)cc1-c1ccc(C(=O)COc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2)C3=O)cc1,HMILQBWSJSXVSJ-UHFFFAOYSA-N
+rxn:4:174663:223136,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(-c2ccncc2C2CCCNC2)cc1,KKTHGOBOVPVJAP-MLXRUBRLSA-N
+rxn:4:175101:223559,CCC(=O)CCc1ccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1,LAPJEWYKLKURDX-UHFFFAOYSA-N
+rxn:4:175220:223659,CCC(C(=O)OC)c1ccc(-c2cnn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1,MAVZQGDBHMEIMM-UHFFFAOYSA-N
+rxn:4:175421:223813,COc1ccc(-c2ccc(CN3CCC4(CC3)OCCO4)c(F)c2)cc1OCC1OCCO1,FCQXWNLJFKBHGZ-UHFFFAOYSA-N
+rxn:4:175492:222447,COC(=O)C(c1ccc(-c2c(OC)ccc3c2N=C(NC(=O)OC(C)(C)C)C3)cc1)C(C)C,KNYXCYMHNAAKTM-UHFFFAOYSA-N
+rxn:4:175605:224306,CC(C)(C)OC(=O)c1ccc(C(F)(F)F)c(-c2ccc(C(F)(F)F)cc2OC2CCCC2)c1,UQHLQSWXGWQBPT-UHFFFAOYSA-N
+rxn:4:175703:223889,COC(=O)CC1CC(c2ccc(-c3cccc4c3CN(C(=O)OC(C)(C)C)CC4)cc2)C1,PQCGQWAITQZHLQ-UHFFFAOYSA-N
+rxn:4:175732:223683,CC(C)(C)OC(=O)N1CCC(Oc2ncc(-c3cc(F)cc(OCCC4OCCCO4)c3)cn2)C1,QNFLTZZGUHGFHM-UHFFFAOYSA-N
+rxn:4:175819:224327,CCOc1c(OC)cc(-c2cccc(S(=O)(=O)N3CCCC(C)C3)c2)cc1C1OCCO1,FPAZEYWZPAVJGZ-UHFFFAOYSA-N
+rxn:4:175849:223559,COC(=O)c1cc(-c2ccc(OC)cc2)ccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C,QZKRESXPQNZGMS-UHFFFAOYSA-N
+rxn:4:175917:224960,COC(=O)c1cc(-c2ccc(OC)c(OC3CCCC3)c2)c(OC2CCCCO2)cc1F,HFWAJHCYZYLNJW-UHFFFAOYSA-N
+rxn:4:175940:224742,C#Cc1cc(F)c(OCC2CCCCC2)c(-c2cc(C3OCCO3)c(OC)cc2OC)c1,WLVFJVFACZNYHG-UHFFFAOYSA-N
+rxn:4:176018:224617,COc1cc(-c2ccc(OCCN3CCCC3)c(Cl)c2)c(F)cc1OCC1CCCCC1,QEGXEBCLCBJZJZ-UHFFFAOYSA-N
+rxn:4:176018:224670,COc1cc(-c2cc(CN3CCN(C)CC3)ccc2F)c(F)cc1OCC1CCCCC1,SVTNOHHGUDGIJX-UHFFFAOYSA-N
+rxn:4:176050:225231,COc1cc(C2OCCCO2)c(-c2cnc(Cl)c(N3CCCCC3C)c2)c(OC)c1OC,AIIVYPNVSZGIDC-UHFFFAOYSA-N
+rxn:4:176158:224192,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(F)ccc3CN3CCN(CC)CC3)cc2)CC1,ITOAMSCHTRDMGU-RQNOJGIXSA-N
+rxn:4:176204:223712,CCOC(=O)C1=Cc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)cc(OC)c2OC1,IARMELILTVEMHD-UHFFFAOYSA-N
+rxn:4:176287:224247,CC1CCN(C(=O)c2ccc(-c3ccccc3C=C3Oc4cc(OS(=O)(=O)c5ccc(F)cc5)ccc4C3=O)c(F)c2)CC1,JFKVZYHNJJTVPG-UHFFFAOYSA-N
+rxn:4:176322:228150,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2ccc(C(=O)OC)cc2)C(C)(C)CC1(CC)CC,TWXOMYBSPXPXEI-UHFFFAOYSA-N
+rxn:4:176423:223761,CC(C)(C)OC(=O)N1CCCC1c1ccc(-c2cc(OC(F)(F)F)ccc2C(F)F)cc1,IYWJXBWCIRSDGL-UHFFFAOYSA-N
+rxn:4:177403:223928,CC(C)(C)OC(=O)N1CCc2ncc(-c3cc(OC(F)(F)F)cc(C4OCCO4)c3)cc2C1,FZARMKCYRNHCAD-UHFFFAOYSA-N
+rxn:4:177657:223503,CC(C)(C)OC(=O)N1CCC(Oc2cc(F)c(-c3ccc(OCc4cccc(F)c4F)cc3Cl)c(F)c2)CC1,DVOYKEBUXTZZHM-UHFFFAOYSA-N
+rxn:4:177706:223559,COc1cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c(C2CC2)cc1OC,HBUZWFXJOQTAEI-UHFFFAOYSA-N
+rxn:4:178180:222465,COc1c(OC2CCCCO2)cccc1-c1cc(C2CCCCC2)nc(C2CCCNC2)c1,GYWUIILJEZUNRY-UHFFFAOYSA-N
+rxn:4:178217:223812,COc1cc(C(C)(C)C)cc(-c2cc(F)cc(CN3CCC4(CC3)OCCO4)c2)c1OC,XYKDIQXYVMPINF-UHFFFAOYSA-N
+rxn:4:178219:223830,CCN1CCN(S(=O)(=O)c2cc(-c3cccc(OCC4CCCCC4)c3)ccc2C)CC1,GVXVASBWPXZEAO-UHFFFAOYSA-N
+rxn:4:178384:224457,Cc1ccccc1COc1ccccc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,ZMRVTVAJUZVYIK-UHFFFAOYSA-N
+rxn:4:178384:227208,Cc1c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)sc2ccc(Cl)cc12,WNPTVJNVRVLRDN-UHFFFAOYSA-N
+rxn:4:178384:227938,CCOc1c(C)cccc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,QCBDIGWLIMUUDL-UHFFFAOYSA-N
+rxn:4:178384:228280,COc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(C)cc1Cl,IZHYGTLPJDZAKY-UHFFFAOYSA-N
+rxn:4:178384:229241,Cc1c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cnn1C,PGNDPIQWSROUNU-UHFFFAOYSA-N
+rxn:4:178597:225858,Cc1cnn(-c2ccc(-c3ccc(OC(=O)C4OC5OC(C)(C)OC5C5OC(C)(C)OC45)cc3)c(F)c2)c1,DYVGCNRZAZLABH-UHFFFAOYSA-N
+rxn:4:179044:223534,Cc1cccc(OC(F)F)c1-c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)ncc1F,RIFRKPQAJGSHKO-UHFFFAOYSA-N
+rxn:4:179090:223541,Cc1ccc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC3(CC2)OCCO3)cc1OC(F)(F)F,OUBJGODMCHECIH-UHFFFAOYSA-N
+rxn:4:180028:223659,COc1cc(-c2cnn(CC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc(F)c1C1OCCO1,VYJRUTLRUJQMDL-UHFFFAOYSA-N
+rxn:4:180262:223559,CSc1ccc(C(C)(C)C)cc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C,AQEZRNNIYQYFJB-UHFFFAOYSA-N
+rxn:4:180346:223505,CC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c([Si](C)(C)C)c(F)c1F,DCMDFINSPVUQPF-UHFFFAOYSA-N
+rxn:4:180423:222465,Fc1cc(CC2CCCCC2)ccc1-c1cc(C2CCCCC2)nc(C2CCCNC2)c1,FEUQRSMBHYOPIG-UHFFFAOYSA-N
+rxn:4:180675:223597,COC(=O)c1cc2c(cc1-c1ccc(OCCN3CCC4(CC3)OCCO4)c(Cl)c1)CCC2,KKMMZKXMMFXIIY-UHFFFAOYSA-N
+rxn:4:180766:223559,COc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc3c(c1)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)C2=O,VDNFPMMTPPPQIE-UHFFFAOYSA-N
+rxn:4:180815:222888,COc1ccc(-c2ccc(CN3CCNCC3)c(Cl)c2)cc1C12CC3CC(CC(C3)C1)C2,JIWVDDVYXFLSTM-UHFFFAOYSA-N
+rxn:4:182229:222612,O=C1CCOc2c(-c3cc(S(=O)(=O)N4CCC(O)CC4)ccc3F)ccc(C(F)(F)F)c21,FGGGRKPEXRUNIP-UHFFFAOYSA-N
+rxn:4:182352:223873,COc1cc2c(cc1-c1ccccc1CCC(=O)N1CCC(C)CC1)CCC(=O)C2(C)C,UIRVVOBQXUCBRB-UHFFFAOYSA-N
+rxn:4:182359:223754,COC1CCC2(CC1)Oc1ccc(-c3ccc(OCCCN4CCC(C)CC4)c(Cl)c3)cc1C2=O,PWPDIRYLLXGBHW-UHFFFAOYSA-N
+rxn:4:182372:224162,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3ccc4c(c3)N(C(=O)OC(C)(C)C)CC4)cc1C2=O,OMTJRMRKTTUQRM-RSIILCRJSA-N
+rxn:4:182372:224351,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3ccc(C4CCCCO4)c(C(F)(F)F)c3)cc1C2=O,OXCKBUJSOIUVAN-MWNIQPBXSA-N
+rxn:4:182374:222638,CC(=O)c1cc2c(cc1-c1cccc(C(C)NC(=O)OC(C)(C)C)c1)C(C)(C)CCC2(C)C,ICLSCTSBDARSIA-UHFFFAOYSA-N
+rxn:4:182374:223774,COc1cccc2c1cc(-c1cc3c(cc1C(C)=O)C(C)(C)CCC3(C)C)n2C(=O)OC(C)(C)C,FWOSTHUDJHVCAJ-UHFFFAOYSA-N
+rxn:4:182759:223542,CN1CCN(S(=O)(=O)c2cc(-c3cccc4c3S(=O)(=O)C=C4)ccc2OC(F)(F)F)CC1,KSCGYBXQZSOCCV-UHFFFAOYSA-N
+rxn:4:183272:222632,O=C(NCCN1CCCC1)c1cccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c1,FVXJJJYMPLQIJC-UHFFFAOYSA-N
+rxn:4:183274:227639,Cc1nn(-c2cccs2)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2,UOEDIDTWAKRZQS-UHFFFAOYSA-N
+rxn:4:183379:222639,C[C@H](NC(=O)OC(C)(C)C)c1ccc(-c2cc3c(c4c2OC(C)(C)C=C4)OC(C)(C)OC3=O)cc1,DWILCHUBAIBESM-INIZCTEOSA-N
+rxn:4:183646:224137,Cc1cc(-c2ccc(C(=O)ON3C(=O)CCC3=O)c(OCC(F)(F)F)c2)ccc1OCc1ccc(Cl)cc1,PTBYRBVFQQSWKX-UHFFFAOYSA-N
+rxn:4:183740:224405,CCCCOc1cc(S(=O)(=O)N(C)C)ccc1-c1cc(F)c(F)cc1S(=O)(=O)N1CCCC1,XNZTZJFDPHQBBJ-UHFFFAOYSA-N
+rxn:4:183750:222730,CCCc1cc(-c2cc(OC(F)(F)F)ccc2OCCN2CCOCC2)cc(C2CCNCC2)n1,VAPKVTONJYFPHB-UHFFFAOYSA-N
+rxn:4:183769:227747,O=C(COc1ccc(OC(F)(F)F)cc1-c1ccc(Cl)cc1C(F)(F)F)N1CCCCC1,NNYNNPSYIUVZIE-UHFFFAOYSA-N
+rxn:4:183794:223887,CCN(CC)C(C)(C(=O)OC)c1ccc(F)c(-c2c(C)c3ccccc3n2C(=O)OC(C)(C)C)c1,UYICUSLMHKXCPU-UHFFFAOYSA-N
+rxn:4:183864:222446,COC(=O)CN1CCCC(COc2cccc(-c3cc(C(=O)NCc4ccc(OC)cc4)ccc3F)c2)C1,CHBCOYRNIAYMEC-UHFFFAOYSA-N
+rxn:4:183864:224962,COC(=O)CN1CCCC(COc2cccc(-c3ccccc3COC3CCOCC3)c2)C1,YWTGDOHVELWPTP-UHFFFAOYSA-N
+rxn:4:183865:224586,COC(=O)CN1CCCC(COc2ccccc2-c2cc(F)ccc2CN2CCC(C)CC2)C1,TZDRHHBRCGKVJZ-UHFFFAOYSA-N
+rxn:4:183957:226844,CC(C)(C)OC(=O)N1CCC(COc2cccc(-c3ccnc(C(=O)C(F)(F)F)c3)c2)C1,POBPKIGZVHLTDT-UHFFFAOYSA-N
+rxn:4:183958:225090,CCOCc1cc(OC)c(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)C3)cc2)c(OC)c1,BQPLQASDSMHSMH-UHFFFAOYSA-N
+rxn:4:183984:223074,Cc1cc(-c2cccc(NS(=O)(=O)C3CC3)c2)ccc1CN(C(=O)OC(C)(C)C)C(C)C,WUOAOXVJLVZSPP-UHFFFAOYSA-N
+rxn:4:184031:227260,COCc1cc(-c2cc(F)cc(OCC3CCCN(C(=O)OC(C)(C)C)C3)c2)ccc1OC,XXJAZBPULUJRKT-UHFFFAOYSA-N
+rxn:4:184055:224874,COc1cc(-c2cccc(COC3CCCCC3)c2)ccc1OC1CCN(C(=O)OC(C)(C)C)CC1,NJQPWBNPWATZBG-UHFFFAOYSA-N
+rxn:4:184097:223279,CC(C)(C)c1ccc(CN(C(=O)c2ccc(-c3cnc(C4CCCN4)nc3)cc2)C2CCS(=O)(=O)C2)cc1,TWRDHZJEAUGKOX-UHFFFAOYSA-N
+rxn:4:184098:225878,CC(C)(C)c1ccc(C(=O)N(Cc2cccc(-c3cc(Cl)cc(N4CCOCC4)c3)c2)C2CCS(=O)(=O)C2)cc1,BTCCDQCOJFBFCO-UHFFFAOYSA-N
+rxn:4:184099:229016,CC(c1ccc(-c2ccsc2C2CC2)cc1)N(C(=O)OC(C)(C)C)C1CCC(C)(C)CC1,BUQRBOFGLBPMHF-UHFFFAOYSA-N
+rxn:4:184100:224427,CCn1c2ccccc2c2cc(-c3cc(C)cc(CN(C(=O)OC(C)(C)C)C4CCC(C)(C)CC4)c3)ccc21,OHBAIPHTSSYHOU-UHFFFAOYSA-N
+rxn:4:184158:224847,CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(-c3cc(C(C)(C)C)ccc3C(C)(C)C)cc1)C2=O,NRIHFFLAHJSLJE-UHFFFAOYSA-N
+rxn:4:184159:223623,CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(-c3ccccc3COc3ccc(C(C)(C)C)cc3C)c1)C2=O,JVJBRSVVABAWBS-UHFFFAOYSA-N
+rxn:4:184159:224845,CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1)C2=O,CGIYFJBPRQPZSF-UHFFFAOYSA-N
+rxn:4:184185:222933,CC(=O)Oc1c(-c2cnc(NC(=O)OC(C)(C)C)nc2)cc(N(C(C)=O)S(=O)(=O)c2ccc(C)cc2)c2ccccc12,DFSUWOKDCVTZHH-UHFFFAOYSA-N
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+rxn:4:213100:228346,COC(=O)c1cc(-c2cn(C3CCN(C(=O)OC(C)(C)C)CC3)nc2C(F)(F)F)c(C)s1,ZFDSUPMYCBRNHH-UHFFFAOYSA-N
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+rxn:4:213125:222822,Cc1cc(F)c(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)n2)cc1S(=O)(=O)NC1CC1,LSXOZEYKGVIBIC-UHFFFAOYSA-N
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+rxn:4:213179:223529,Cc1ccc(OCC2CCN(C(=O)c3cccc(-c4ccc(CN5CCN(C(=O)OC(C)(C)C)CC5)c(F)c4)c3)CC2)nn1,FGRHPGUOQQPXHX-UHFFFAOYSA-N
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+rxn:4:213201:224153,Cc1cc(OCC2CCN(S(=O)(=O)c3ccccc3-c3cc(N4CCCC4)cc(N4CCCC4)c3)CC2)ncn1,JPXBUCQYKHTNOJ-UHFFFAOYSA-N
+rxn:4:213202:224392,Cc1ccc(OCC2CCN(S(=O)(=O)c3ccccc3-c3cc(S(=O)(=O)N4CCOCC4)ccc3C)CC2)nn1,ARZYBUQBDQGKLO-UHFFFAOYSA-N
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+rxn:4:213211:223991,CC(C)(C)[Si](C)(C)Oc1c(F)cc(F)c(-c2ccc(C3=NN(C(=O)c4ccccc4)C(c4ccc([N+](=O)[O-])cc4)C3)cc2)c1F,CODYYRKYGCTDGL-UHFFFAOYSA-N
+rxn:4:213237:225898,CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc(-c3cnn(CCN4CCOCC4)c3)cc2)[nH]1,PEPKLGYQIQHUMP-QHCPKHFHSA-N
+rxn:4:213247:225605,Cc1cnc(OC2CCCC2)c(-c2cnn(CC3CN(C(=O)C4(c5ccccc5)CCOCC4)C3)c2)c1,NECGUSFWXOJBLB-UHFFFAOYSA-N
+rxn:4:213263:224778,CN(C)c1ccc(C(=S)N2CCN(C(=S)c3cccc(-c4c(F)cc(OC5CCOCC5)cc4F)c3)CC2)cc1,VRGCLODIYWKEKI-UHFFFAOYSA-N
+rxn:4:213269:224566,COC(=O)C1(c2ccc(-c3ccc(OC)cc3C(=O)N3CCC(n4nc(C5CC5)ccc4=O)CC3)cc2)CCCC1,YHJMRBPMJVVCMV-UHFFFAOYSA-N
+rxn:4:213281:223015,COC(=O)c1ccc2[nH]c(-c3cccnc3OC3CCN(C(=O)C4CCN(S(C)(=O)=O)CC4)CC3)cc2c1,CMIJKUNOAHQDFO-UHFFFAOYSA-N
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+rxn:4:214711:224683,CCS(=O)(=O)N1CCN(c2ccc(-c3cc(F)cc(C(=O)N4CCCCC4)c3)cn2)CC1,MTNVVDNNDSTQGZ-UHFFFAOYSA-N
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+rxn:4:215216:225832,Cc1nn(C2CCCCO2)c(C)c1-c1ccc2nc(N3CCCC(C(=O)N4CCOCC4)C3)sc2c1,LMIMPTLQVLYIOS-UHFFFAOYSA-N
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+rxn:4:221422:226920,Cc1ccc(C(C)(C)C)cc1-c1ccc(Cl)c(C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1,JZUSVUXBHLEULT-UHFFFAOYSA-N
+rxn:4:221437:227684,O=C(c1ccc(-c2cnn(CC3OCCO3)c2)o1)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1,AEEJLWZCLDMAAN-UHFFFAOYSA-N
+rxn:4:221439:223105,CNS(=O)(=O)c1cc(-c2ccc(Cl)c(C(=O)N3CCN(c4ccc(N5CCCCC5)nn4)CC3)c2)c(F)cc1C,ALLXVHCQXHIMFU-UHFFFAOYSA-N
+rxn:4:221440:223216,Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc5c(c4)CCC(=O)N5)cc3)CC2)n1,QMDJLLWBSOFZQD-UHFFFAOYSA-N
+rxn:4:221440:225833,Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccnc(N5CCCCC5)c4F)cc3)CC2)n1,JLPYDKQJDIROFJ-UHFFFAOYSA-N
+rxn:4:221440:226181,Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C5=CCCCC5)nc4)cc3)CC2)n1,FJNXNKUSPOWRPH-UHFFFAOYSA-N
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+rxn:4:221440:227797,Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(Cl)c(F)cc4[N+](=O)[O-])cc3)CC2)n1,LJOPWHSZMPXTBW-UHFFFAOYSA-N
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+rxn:4:221442:222771,Cc1nc(N2CCOCC2)cc(N2CCN(Cc3ccccc3-c3ccc(F)c(C(=O)NC4CCCC4)c3)CC2)n1,VMKJHLFBNLINGR-UHFFFAOYSA-N
+rxn:4:221448:226844,Cc1nc(N2CCOCC2)cc(N2CCN(Cc3ccc(-c4ccnc(C(=O)C(F)(F)F)c4)cc3)CC2)n1,IZZNKYIHEUTRNB-UHFFFAOYSA-N
+rxn:4:221449:223168,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccnc4N4CCNCC4)cc3)CC2)n1,NKQKENGAFNPSLU-UHFFFAOYSA-N
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+rxn:4:221449:227734,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(Cl)cc([N+](=O)[O-])c4C)cc3)CC2)n1,WHGGPAACJFLEEV-UHFFFAOYSA-N
+rxn:4:221456:225221,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(N5CCCC(C)C5)ncc4F)cc3)CC2)n1,VSKLOZVMLYHRLV-UHFFFAOYSA-N
+rxn:4:221456:225677,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C5CCCCC5)nc4F)cc3)CC2)n1,DRLULHXYMGPYDK-UHFFFAOYSA-N
+rxn:4:221456:226067,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C5=CCCCC5)cc4)cc3)CC2)n1,PBVVEENVDJBQLX-UHFFFAOYSA-N
+rxn:4:221456:226177,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccnc(C5CCCCC5)c4)cc3)CC2)n1,MWDIHRLKOHGWNV-UHFFFAOYSA-N
+rxn:4:221456:226371,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(N5CCCC5)cc4C)cc3)CC2)n1,DGFSBVBTUVDYQR-UHFFFAOYSA-N
+rxn:4:221456:227369,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(F)ccc4OC4CC4)cc3)CC2)n1,WZSCPNYDTHSGLD-UHFFFAOYSA-N
+rxn:4:221456:227813,CCc1cccc(CC)c1-c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1,HLQDMLFBUCUIJF-UHFFFAOYSA-N
+rxn:4:221456:227819,CCc1cc(CC)cc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)c1,WYPDDYABPDOVTB-UHFFFAOYSA-N
+rxn:4:221456:227834,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C5CC5)c(C)c4)cc3)CC2)n1,MKSHXFIXTDTEAP-UHFFFAOYSA-N
+rxn:4:221456:227929,CCOc1cc(C)ccc1-c1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCCCC4)n3)CC2)cc1,NDYMGTZZLWNOPW-UHFFFAOYSA-N
+rxn:4:221456:227972,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cncc(C5CCC5)c4)cc3)CC2)n1,VSCFHMGJMYATBS-UHFFFAOYSA-N
+rxn:4:221456:228020,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4c(F)cccc4C4CC4)cc3)CC2)n1,RXOAOLGHXSZJQQ-UHFFFAOYSA-N
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+rxn:4:221456:228334,CCOc1cnc(F)c(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCCCC5)n4)CC3)cc2)c1,VLTVSLXIWGXYNM-UHFFFAOYSA-N
+rxn:4:221572:225114,CC(C)CCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(-c3csc(CO[Si](C)(C)C(C)(C)C)c3)cc2)n(C)c1=O,PBJMEMZUNKIAQC-UHFFFAOYSA-N
+rxn:4:221572:225975,CC(C)CCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(-c3ccnc(N4CCOCC4)c3Cl)cc2)n(C)c1=O,MDCFHUSIZCVORS-UHFFFAOYSA-N
+rxn:4:221834:223504,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc(N4CCC(c5ccc6cccnc6n5)CC4)nc3)cc2[N+](=O)[O-])CC1,KBIUKMNRFXULNF-UHFFFAOYSA-N
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+rxn:4:221935:224285,N#Cc1nccnc1N1CCCC(COc2ncc(-c3ccc(OCCN4CCOCC4)cc3F)cn2)C1,QHRZCLSYKJVXBO-UHFFFAOYSA-N
+rxn:4:221979:222896,CCc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(CNC(=O)OC(C)(C)C)s6)cc5)no4)C3C2=O)cc1,GBHFEPODIJECSF-UHFFFAOYSA-N
+rxn:4:222001:222466,CSc1ncc(-c2cc(C3CCCCC3)nc(C3CCNCC3)c2)c(N(C)C2CN(c3cnccn3)C2)n1,ALQHWAMOHIXOCW-UHFFFAOYSA-N
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+rxn:4:222045:224101,Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4cccc(-c5cccc(OCCN6CCC(C)CC6)c5)c4)CC3)nn2)n1,SZGDKYLDDZWSKM-UHFFFAOYSA-N
+rxn:4:222053:224685,CCc1cc(N2CCN(c3ncc(-c4cccc(C(=O)N5CCC(=O)CC5)c4)cn3)CC2)nc(C(C)(C)C)n1,JHINAPDZZVGKLP-UHFFFAOYSA-N
+rxn:4:222056:224377,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N4CCN(c5cc(C(C)(C)C)nc(C6CC6)n5)CC4)nc3)cc2)CC1,OFTXXOSJGHIZGW-UHFFFAOYSA-N
+rxn:4:222060:222693,Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(S(=O)(=O)NC6CCCCC6)cc5)cc4)CC3)nn2)c(C)c1C,SPRKDDPSFATKGW-UHFFFAOYSA-N
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+rxn:5:228567:178295:227288,CCC(C)c1sccc1-c1ccc(-c2ccccc2C(=O)N(C)C)cc1C1(C(=O)OC)CCC(=O)CC1,KGVDAUDAOYUAIA-UHFFFAOYSA-N
+rxn:5:228573:193972:226366,Cc1cc(-c2ccc(C#N)cc2C)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccnc(N2CCCCC2)c1,ITPSRYUSBODGMC-UHFFFAOYSA-N
+rxn:5:228576:193972:226366,Cc1cc(-c2cc(C#N)ccc2C)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccnc(N2CCCCC2)c1,USXIRAQSPGTJMA-UHFFFAOYSA-N
+rxn:5:228579:193972:226366,Cc1ccc(C#N)c(-c2cc(C)c(-c3ccnc(N4CCCCC4)c3)cc2S(=O)(=O)N2CCCCCC2)c1,INANGLPWCYBIAP-UHFFFAOYSA-N
+rxn:5:228597:193870:225849,Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2cnc(N3CCCCC3)cc2F)cc1-c1c(C)cccc1C#N,VHRGOCUVSLXCMO-UHFFFAOYSA-N
+rxn:5:228752:193870:225636,Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2ccnc(N3CCC(C)CC3)c2)cc1-c1cc(F)ccc1C#N,KDMYKDGVEHIHHT-UHFFFAOYSA-N
+rxn:5:228890:193972:226067,Cc1cc(-c2cnc(F)c(C#N)c2)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc(C2=CCCCC2)cc1,LEDNRAYVZMEZDB-UHFFFAOYSA-N
+rxn:5:228993:193972:225636,Cc1cc(-c2ccc(C#N)cc2)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccnc(N2CCC(C)CC2)c1,OCBJQDNBPGLWCT-UHFFFAOYSA-N
+rxn:5:229015:178295:226085,COC(=O)C1(c2cc(-c3ccc4c(c3)CCC(C)(C)O4)ccc2-c2ccsc2C(C)C)CCC(=O)CC1,JVEYUHCUSUUPTE-UHFFFAOYSA-N
+rxn:5:229026:193972:225577,Cc1cc(-c2cc(C)c(-c3ccc(N4CCCC4)cc3C#N)cc2S(=O)(=O)N2CCCCCC2)c(C)cn1,DJIXAKWGLXTYJB-UHFFFAOYSA-N
+rxn:5:229062:193972:226181,Cc1cc(-c2ccc(C#N)n2C)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc(C2=CCCCC2)nc1,ANDWVUSAUJGUNX-UHFFFAOYSA-N
+rxn:5:229075:193870:225666,Cc1cc(S(=O)(=O)N2CCCCC2)c(-c2cc(F)cc(N3CCCCC3)c2)cc1-c1cc(C)c(C#N)s1,NAEVATKGXVPDRA-UHFFFAOYSA-N