diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -82885,3 +82885,1440 @@ rxn:5:228999:193972:226662,C#Cc1cncc(-c2cc(C)c(-c3ccc(N4CCN(C)CC4)s3)cc2S(=O)(=O
 rxn:5:229011:193506:225872,O=C1CCN(S(=O)(=O)c2ccc(-c3ccc(C4CC4)s3)cc2-c2cc(F)c(F)c(N3CCCC3)c2)CC1,KODIRVBTJFXYPK-UHFFFAOYSA-N
 rxn:5:229022:193972:226662,Cc1cc(-c2cncc(C)c2C)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc(N2CCN(C)CC2)s1,OLZSUBOQWCHBEL-UHFFFAOYSA-N
 rxn:5:229106:193972:226662,Cc1cnc(F)c(-c2cc(C)c(-c3ccc(N4CCN(C)CC4)s3)cc2S(=O)(=O)N2CCCCCC2)c1,JGHUQVFOAVZHEF-UHFFFAOYSA-N
+rxn:4:173331:223811,COCC(Oc1ccc(-c2ccc(CN3CCC4(CC3)OCCO4)c(Cl)c2)c(F)c1)C(=O)OC,PAOSLEXJNZCSEO-UHFFFAOYSA-N
+rxn:4:173533:224853,CC(C)COc1ccc(-c2ccc(C3CCC(C)(C)CC3)cc2)c(C(=O)OC(C)(C)C)c1,BZOTYMVHOBNMSN-UHFFFAOYSA-N
+rxn:4:173636:224936,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3ccc(CC(=O)OC(C)(C)C)cc3)ccc1OC)C2=O,OAEXTKLSAIDRME-UHFFFAOYSA-N
+rxn:4:173645:222603,COc1cc(-c2cc(OC)c3oc(=O)c(C(=O)OC(C)C(=O)c4ccc(F)cc4)cc3c2)c(Cl)cc1NC(=O)OC(C)(C)C,AGJYJANXLBCTCR-UHFFFAOYSA-N
+rxn:4:173650:226716,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1cccc(-c3ccn(C(=O)OC(C)(C)C)n3)c1)C2=O,MWHZWLLKOLRELQ-UHFFFAOYSA-N
+rxn:4:173702:224842,CC(C)c1ccc(C=C2Oc3cc(OCC(=O)c4ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc4)ccc3C2=O)cc1,VCMQYMSTLGKODB-UHFFFAOYSA-N
+rxn:4:173704:223018,COc1cccc2c(-c3ccc4c(c3)NC(=O)C(C)(C)O4)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,NCLXHJQSCBSAKS-UHFFFAOYSA-N
+rxn:4:173764:223608,CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCOCC3)c2)ccc1OC(F)F,JVCUVHSZQGWAFD-UHFFFAOYSA-N
+rxn:4:173925:223919,CN(C(=O)c1ccc(-c2ccc(OC(F)F)c(OCC3CC3)c2)cc1Cl)C1CCCCC1,KJLBLEFEAJHFAM-UHFFFAOYSA-N
+rxn:4:174013:224035,CCCC[C@H]1CC[C@H](c2ccc(-c3cc(C(=O)OC)cc(C(=O)OC)c3OC)cc2)CC1,BBQRGMDWVMNWIF-WGSAOQKQSA-N
+rxn:4:174020:223590,CCOC(OCC)c1cccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2C)c1,COUNYFPMESRPLE-UHFFFAOYSA-N
+rxn:4:174151:223985,COc1ccc(-c2ccc(OCC(=O)OC(C)(C)C)c(F)c2)cc1S(=O)(=O)N1CCCCC1,VLDJJJPHEQCUBF-UHFFFAOYSA-N
+rxn:4:174244:222439,COC(=O)c1cc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2C(F)(F)F)c(OCc2ccccc2)c(F)c1F,IJZYVZMQBHXIOP-UHFFFAOYSA-N
+rxn:4:174360:223649,COc1ccc(COc2cc(F)c(-c3cccc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2OC)cc1,CDYVLEPBCDWIFX-UHFFFAOYSA-N
+rxn:4:174406:224591,COC(=O)C1(c2ccc(-c3ccc(Cl)c(CN4CCC(C)CC4)c3)cc2)CC(OC)(OC)C1,LSKNXHJOFMNKQV-UHFFFAOYSA-N
+rxn:4:174407:224672,CCN1CCN(c2ccc(-c3cccc(C4(C(=O)OC)CC(OC)(OC)C4)c3)c(Cl)c2)CC1,VFMKVVHMTFMATB-UHFFFAOYSA-N
+rxn:4:174407:224966,COC(=O)C1(c2cccc(-c3ccc(OCC4CCOCC4)cc3)c2)CC(OC)(OC)C1,REDQPFBTOLRABY-UHFFFAOYSA-N
+rxn:4:174489:222820,CC1(C)COC(CCCC(=O)c2ccccc2-c2ccc(S(=O)(=O)NC(C)(C)C)c(F)c2)OC1,KBFJXUITBNPEPJ-UHFFFAOYSA-N
+rxn:4:174490:224009,COc1ccc(-c2cccc(C(=O)CCCC3OCC(C)(C)CO3)c2)cc1S(=O)(=O)N1CCOCC1,IDFQUFVKTUXIPI-UHFFFAOYSA-N
+rxn:4:174514:224426,CC(C)[Si](Oc1cccc(-c2cc(C3CCCCC3)cc(C3CC3)c2)c1)(C(C)C)C(C)C,QRRIXCCDVVLLGA-UHFFFAOYSA-N
+rxn:4:174564:224720,COC(=O)C12CC(COc3cc(C)cc(-c4cn(C(=O)OC(C)(C)C)nc4C4CC4)c3)(C1)C2,KQVPUMHSZSKHAS-UHFFFAOYSA-N
+rxn:4:174608:224936,COc1ccc(-c2ccc(CC(=O)OC(C)(C)C)cc2)cc1C=C1Oc2cc(OCC(C)=O)ccc2C1=O,DXZZESXASITAND-UHFFFAOYSA-N
+rxn:4:174624:224877,COc1ccc(-c2ccc(COC3CCCCC3)cc2)cc1C=C1Oc2cc(OC(=O)C(C)C)ccc2C1=O,AWVKVYBMBNQUIB-UHFFFAOYSA-N
+rxn:4:174656:224327,CC1CCCN(S(=O)(=O)c2cccc(-c3cccc4cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c34)c2)C1,SMFMTFVCHPCUNS-UHFFFAOYSA-N
+rxn:4:174663:223167,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(-c2ccnc(N3CCNCC3)c2)cc1,RHZNTORNHZDGMF-AMNGXLNPSA-N
+rxn:4:175192:223728,CCCCCC1CCC(c2ccc(-c3cc(OC)c(C(=O)OC)c(OC)c3)c(F)c2)CC1,QQVYSDVETWBFLH-UHFFFAOYSA-N
+rxn:4:175409:223689,CCOc1cc(-c2ccc(OC)c(S(=O)(=O)N3CCN(CC)CC3)c2)cc(Cl)c1OC(C)C,AVRILMAMEYWGJR-UHFFFAOYSA-N
+rxn:4:176018:222546,COc1cc(-c2ccc(OCCNC3CCCCC3)c(F)c2)c(F)cc1OCC1CCCCC1,JEKBROIWEMZKQZ-UHFFFAOYSA-N
+rxn:4:176018:224080,COc1cc(-c2ccc(OCCCN3CCCCC3)cc2)c(F)cc1OCC1CCCCC1,JITLEWPRVVIVKI-UHFFFAOYSA-N
+rxn:4:176050:224589,COc1cc(C2OCCCO2)c(-c2ccc(F)cc2CN2CCC(C)CC2)c(OC)c1OC,UQTZOJIWZURPNI-UHFFFAOYSA-N
+rxn:4:176050:225218,COc1cc(C2OCCCO2)c(-c2cnc(N3CCCC(C)C3)c(Cl)c2)c(OC)c1OC,GPHJQPMTDPKRSY-UHFFFAOYSA-N
+rxn:4:176128:222394,COc1ccc(-c2ccc(C(=O)N[C@H]3CC[C@H](O)CC3)cc2)cc1O[Si](C)(C)C(C)(C)C,ZTMFIZBKRSQRTP-HZCBDIJESA-N
+rxn:4:176235:223788,CC(=O)COc1ccc2c(c1)OC(=Cc1cccc(-c3ccc(OC4CN(C(=O)OC(C)(C)C)C4)cc3)c1)C2=O,RMELHFKKXLCRAX-UHFFFAOYSA-N
+rxn:4:176262:222545,CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(-c3ccc(C(C)(C)NC(=O)OC(C)(C)C)cc3)c1)C2=O,MLVITZAVKYDCBC-UHFFFAOYSA-N
+rxn:4:176293:225901,Cc1nn(C(=O)OC(C)(C)C)cc1-c1ccc(C=C2Oc3cc(OC(=O)C(C)(C)C)ccc3C2=O)cc1,MLRNJPHPKQUXQC-UHFFFAOYSA-N
+rxn:4:176314:223497,CC(c1ccc(-c2cccc(C=C3C(=O)c4c(Oc5ccc(Cl)cc5)cccc4C3c3ccccc3)c2)cc1)N1CCC(O[Si](C)(C)C(C)(C)C)CC1,IJLPDUVRZPXQKN-UHFFFAOYSA-N
+rxn:4:176324:224162,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CC3)cc1,OAWMTUPTNYQHMK-UHFFFAOYSA-N
+rxn:4:177071:223527,CCC(=O)c1ccc(C(F)(F)F)c(-c2ccc(F)cc2CN2CCN(C(=O)OC(C)(C)C)CC2)c1,DZAQQPOPUGVYCE-UHFFFAOYSA-N
+rxn:4:177209:223562,CCOC(=O)c1c(F)cc(C)cc1-c1ccc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc1,UTDNOKUVUCQZIP-UHFFFAOYSA-N
+rxn:4:178183:224252,CC1CCCN(C(=O)c2ccc(-c3cc(F)c(OC(C)C)c(C4OCCO4)c3)cc2F)C1,TUPPZVJVXUIIRA-UHFFFAOYSA-N
+rxn:4:178292:224420,COC(=O)C1(c2cccc(-c3cc4c(cc3C)C(C)(C)CCC4(C)C)c2)CCC(=O)CC1,LYKGRGGIHDWZJI-UHFFFAOYSA-N
+rxn:4:178332:223559,COc1c(C)cc(C(=O)c2ccccc2-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1C,TVVKDKPWUMQNSB-UHFFFAOYSA-N
+rxn:4:178371:224168,CCN(C(=O)OC(C)(C)C)c1cccc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2OC)c1,CVYIJSZCWWQHOX-UHFFFAOYSA-N
+rxn:4:178381:223887,Cc1c(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)n(C(=O)OC(C)(C)C)c2ccccc12,SYUQLPSGTRFYLJ-UHFFFAOYSA-N
+rxn:4:178384:222957,Cc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C2CCCNC2)c1,AXLWBOSHGSIUAD-UHFFFAOYSA-N
+rxn:4:178384:225646,Cc1cn(-c2ccc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)c(C)c2)cn1,LHGQYKXYZSXDBI-UHFFFAOYSA-N
+rxn:4:178384:227346,CCCc1cc(F)c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(F)c1,PEBSQXJMYBULNG-UHFFFAOYSA-N
+rxn:4:178384:228459,COc1ncc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(SC)n1,IVZTZEWRMYIFIB-UHFFFAOYSA-N
+rxn:4:178384:228783,COc1ccc(Cl)c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1,CLPNCRSGICORNC-UHFFFAOYSA-N
+rxn:4:178384:229043,Cc1ccc(Cl)cc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,XOINJRAJTFYGQQ-UHFFFAOYSA-N
+rxn:4:178438:223712,CCOC(=O)C1Cc2ccc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)cc2O1,WNDMIFOFTVCKIT-UHFFFAOYSA-N
+rxn:4:178498:222700,CCOC(=O)C1CCc2cc(-c3ccc(C(F)(F)F)cc3C3CCCNC3)ccc2C1=O,KCKXSZWAKFJPHU-UHFFFAOYSA-N
+rxn:4:178597:226914,Cc1cc(CC(C)C)ccc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,KPUHCFTXGWMJGB-UHFFFAOYSA-N
+rxn:4:178597:227118,Cc1c(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cc(Cl)cc1C1CC1,IPERBMBDNAYDEF-UHFFFAOYSA-N
+rxn:4:178597:228306,CC(C)Sc1ncc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cn1,VKKINIPNFWKBGM-UHFFFAOYSA-N
+rxn:4:178597:229105,Cc1nc(Cl)ccc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,VAKUKSOXINIABW-UHFFFAOYSA-N
+rxn:4:178597:229121,Cc1c(F)cncc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,HXTBFPOKKGYTNY-UHFFFAOYSA-N
+rxn:4:178598:225125,COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(-c2cc(F)ccc2OCC2CCOC2)c1,JLUGRZOGXXWHPP-UHFFFAOYSA-N
+rxn:4:180025:223590,COc1ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2C)c(C2OCCO2)c1F,IUBGEHFUONNEJK-UHFFFAOYSA-N
+rxn:4:180447:224244,CC1CCN(C(=O)c2cc(-c3ccccc3CC3C(=O)OC(C)(C)OC3=O)ccc2Cl)CC1,RUIDWYBQOSDFIW-UHFFFAOYSA-N
+rxn:4:180505:223594,CC(C)(C)OC(=O)N1CCN(c2cc(Cl)cc(-c3cc(C4CC4)cc(C4CCCCO4)c3)c2)CC1,JVEBZYPRUJFJQN-UHFFFAOYSA-N
+rxn:4:180643:222466,COC(=O)c1ccc(-c2cc(C3CCCCC3)nc(C3CCNCC3)c2)c2c1OCCO2,KEPWKCHEQCFKAR-UHFFFAOYSA-N
+rxn:4:180680:223712,COC(=O)C1SCc2ccc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)cc2C1=O,BCAAUESNSWJEJP-UHFFFAOYSA-N
+rxn:4:180792:223881,CCOC1CCC2(CC1)Cc1ccc(-c3cc4ccc(C)cc4n3C(=O)OC(C)(C)C)cc1C2=O,YFLVGSFQQUBLEH-UHFFFAOYSA-N
+rxn:4:180792:223972,CCOC1CCC2(CC1)Cc1ccc(-c3ccc(N4CCCCC4C)cc3C(F)(F)F)cc1C2=O,ZOBILHVUDYBUNT-UHFFFAOYSA-N
+rxn:4:180792:224127,CCOC1CCC2(CC1)Cc1ccc(-c3ccc(C(C)N4CCN(CC)CC4)cc3)cc1C2=O,YXOUYIFOLHVEID-UHFFFAOYSA-N
+rxn:4:180792:224846,CCOC1CCC2(CC1)Cc1ccc(-c3ccc(C4CCC(CC)CC4)cc3)cc1C2=O,GBFYALOLLNHZDC-UHFFFAOYSA-N
+rxn:4:180792:225319,CCOC1CCC2(CC1)Cc1ccc(-c3cc(F)c(F)c(N4CCOCC4)c3)cc1C2=O,YSURSNHDKKGXHV-UHFFFAOYSA-N
+rxn:4:181241:223505,CC(=O)c1cc(F)cc(-c2ccc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1F,SVANTKQVWMWTTP-UHFFFAOYSA-N
+rxn:4:182261:223503,COc1ccc2c(c1-c1c(F)cc(OC3CCN(C(=O)OC(C)(C)C)CC3)cc1F)CCCO2,AHJGOZZZLFVXGV-UHFFFAOYSA-N
+rxn:4:182352:223743,COc1cc2c(cc1-c1ccc(C)c(OCCCN3CCC(C)CC3)c1)CCC(=O)C2(C)C,WSBYZDJKNLLKHZ-UHFFFAOYSA-N
+rxn:4:182367:223102,CC(C)(C)NS(=O)(=O)c1sccc1-c1ccc2c(c1)C(=O)C1(CCC(C(F)F)CC1)C2,FMYNWZOROMCSRC-UHFFFAOYSA-N
+rxn:4:182374:222781,CC(=O)c1cc2c(cc1-c1cnc(C)cc1NC(=O)OC(C)(C)C)C(C)(C)CCC2(C)C,CHUXRFIQJWMUTD-UHFFFAOYSA-N
+rxn:4:182376:225054,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4ccc(N5CCCCC5C)cc4Cl)cc3C2=O)C[C@@H]1C,ILTKKXVVNZBOCR-VVIRAPSZSA-N
+rxn:4:183274:227840,Cc1cccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCOCCO3)c1C1CC1,GMPURRSVLQWXET-UHFFFAOYSA-N
+rxn:4:183534:224306,CCOC(=O)Cc1cc(C(F)(F)F)c(-c2ccc(C(F)(F)F)cc2OC2CCCC2)cc1C#N,RGOIJUBAHOGXHT-UHFFFAOYSA-N
+rxn:4:183549:222705,CCOC(=O)Cc1cc(OC)cc(C#N)c1-c1cc(C2CCNCC2)cc(C(F)(F)F)c1,SIZZGJBGZVLCBM-UHFFFAOYSA-N
+rxn:4:183635:223902,CCN(CC)C(=O)c1ccc(-c2ccc(OCCN3CCC(C)CC3)c(F)c2)cc1OC(F)(F)F,IWIXPPIUQYUPBH-UHFFFAOYSA-N
+rxn:4:183660:223818,CCN(CC)Cc1cc(OC(F)(F)F)cc(-c2c(F)cc(F)c3c2ccn3C(=O)OC(C)(C)C)c1,GITGCBWGJPAGAB-UHFFFAOYSA-N
+rxn:4:183672:225546,CCN(CC)S(=O)(=O)c1cc(-c2c(OC)cccc2OCC(C)C)ccc1OC(F)(F)F,GTOFFSPHDVCIKV-UHFFFAOYSA-N
+rxn:4:183745:223835,COC(=O)CSC1CCN(C(=O)c2cccc(-c3cc(S(=O)(=O)N4CCC(C)CC4)c(C)cc3F)c2)C1,KXPCFGIBTOJPTI-UHFFFAOYSA-N
+rxn:4:183777:222615,CCCN(C(=O)OC(C)(C)C)c1cccc(-c2cc(CC(C)C)cc(C3CCNCC3)c2)c1,GNYIDNFDYUMVHK-UHFFFAOYSA-N
+rxn:4:183782:224425,CCCC1CCC(c2ccccc2-c2cccc(CN(CC)C(=O)OC(C)(C)C)c2)CC1,KJUGIHVYWQFKBI-UHFFFAOYSA-N
+rxn:4:183823:222974,CC(C)(C)NC(=O)c1ccc(-c2ccc(Cl)c(CN(C(=O)OC(C)(C)C)C3CC3)c2)cc1,QWSURNSXKBNOAS-UHFFFAOYSA-N
+rxn:4:183875:223563,COc1cc(COc2c(C)cc(-c3ccc(OCC4CN(C(=O)OC(C)(C)C)C4)c(Cl)c3)cc2C)cc(OC)c1,ZTNPOLVAMIZNMG-UHFFFAOYSA-N
+rxn:4:183942:227468,CCN(CC)c1ncc(-c2ccc(OC)cc2C(=O)N2CC(S(=O)(=O)CC(C)C)C2)cn1,AGPKJXFDSHTOPS-UHFFFAOYSA-N
+rxn:4:183960:222730,CCCc1cc(-c2ccc(OCC3CN(C(=O)OC(C)(C)C)C3)cc2C)cc(C2CCNCC2)n1,SEDWLZRFCGTDCJ-UHFFFAOYSA-N
+rxn:4:183968:223045,CC(C)NC(=O)c1ccc(F)c(-c2cc(F)cc(OCC3CCN(C(=O)OC(C)(C)C)C3)c2)c1,VFZXVQSWAJJLMO-UHFFFAOYSA-N
+rxn:4:183970:223185,CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3cnc(C4CNCCO4)nc3)ccc2OC)CC1,DIPVEKPJKMUEBE-UHFFFAOYSA-N
+rxn:4:183998:223737,CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(C(c3ccccc3)N3CCCC3)cc2)cc1F)C1CCCC1,ACEHRWOPXKRVJH-UHFFFAOYSA-N
+rxn:4:184004:225366,COc1ccc(CCN2C(=O)C(=Cc3ccc(-c4ccc(C(C)(F)F)cc4C(F)(F)F)cc3)SC2=S)cc1OC,HNEGRFDZCICJHC-UHFFFAOYSA-N
+rxn:4:184033:223815,CC(C)(C)OC(=O)N1CCCC(OS(=O)(=O)c2ccc(-c3ccc(Cl)c(CN4CCC5(CC4)OCCO5)c3)cc2)C1,QZVJTERVXYCOIL-UHFFFAOYSA-N
+rxn:4:184042:222935,CN(C)S(=O)(=O)NCc1ccc(-c2ccc(Cl)c(C(=O)N3CCC(COCc4ccc(F)cc4)CC3)c2)cc1,KSOQIRXDWRHPGG-UHFFFAOYSA-N
+rxn:4:184042:223041,O=C(NC1CC1)c1ccc(F)c(-c2ccc(Cl)c(C(=O)N3CCC(COCc4ccc(F)cc4)CC3)c2)c1,HTKWPWMCGUQRSF-UHFFFAOYSA-N
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+rxn:4:184095:222801,Cc1ccc(-c2ccc(S(=O)(=O)N3CCC[C@@H]3CO[Si](C)(C)C(C)(C)C)cc2)cc1S(=O)(=O)NC(C)(C)C,IIHRFYNZNCZLLZ-XMMPIXPASA-N
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+rxn:4:221440:223140,Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccnc(C5CCCNC5)c4)cc3)CC2)n1,PJLWTTAOXPCDNO-UHFFFAOYSA-N
+rxn:4:221440:225212,Cc1cc(N2CCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(F)cc(N5CCN(C)CC5)c4)cc3)CC2)n1,XSXYYNIGFGKIBD-UHFFFAOYSA-N
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+rxn:4:221449:228008,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cc(Cl)cc(C5CC5)c4)cc3)CC2)n1,VPSNYKDQJZFDJA-UHFFFAOYSA-N
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+rxn:4:221836:224705,CC1CCN(c2ccc(-c3cnc(N4CCCN(C5=NS(=O)(=O)c6ccccc65)CC4)nc3)c(F)c2F)CC1,TYPPBZNDSXUIAI-UHFFFAOYSA-N
+rxn:4:221836:225059,CC1CCN(c2ccc(-c3cnc(N4CCCN(C5=NS(=O)(=O)c6ccccc65)CC4)nc3)c(Cl)c2)CC1,FPVXGFPCFUXWAT-UHFFFAOYSA-N
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+rxn:4:221979:223050,CCc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(F)cc(C(=O)NC(C)C)c6)cc5)no4)C3C2=O)cc1,HFCAXFRDPUEQKW-UHFFFAOYSA-N
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+rxn:5:196795:226412:225634,Cc1cc(-c2ccc(N3CCOCC3=O)cc2-c2cc(F)cc(N3CCCC3)c2)cnc1N1CCCCC1,MAWPJKOJWWVNLM-UHFFFAOYSA-N
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+rxn:5:196859:223134:225832,Cc1nn(C2CCCCO2)c(C)c1-c1nccc(C2CCOCC2)c1-c1cnccc1C1CCCNC1,JPODQLKDSPKYSZ-UHFFFAOYSA-N
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+rxn:5:196917:225985:226182,CC1(C)COC(c2cc(-c3cccnc3C3CCCCC3)ccc2-c2cccc(N3CCCS3(=O)=O)c2)=N1,JFDWGLDVUMVUHN-UHFFFAOYSA-N
+rxn:5:196918:225636:226188,Cc1cc([Si](C)(C)C)c(C)cc1-c1c(-c2ccnc(N3CCC(C)CC3)c2)cccc1N1CCCCC1=O,KEQFNNAUVKSYPX-UHFFFAOYSA-N
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+rxn:5:196919:225636:223173,CC1CCN(c2cc(-c3ccc(C4=NC(C)(C)CO4)c(-c4ccc5c(c4)C(O)CS5(=O)=O)c3)ccn2)CC1,QRAATGWCHDRJHO-UHFFFAOYSA-N
+rxn:5:196919:225661:226037,COc1c(C(F)(F)F)ccc(-c2cc(-c3ccc(N4CCOCC4)cc3C)ccc2C2=NC(C)(C)CO2)c1F,LHOSPQHQLFISMO-UHFFFAOYSA-N
+rxn:5:196919:225822:222404,CC1(C)COC(c2ccc(-c3cccc(C(F)(F)F)c3C3CC3)cc2-c2ccc(C3NC(=O)NC3=O)cc2)=N1,LKILGKDUEINJAM-UHFFFAOYSA-N
+rxn:5:196919:225926:226177,CC1(C)COC(c2ccc(-c3ccc(S(=O)(=O)N4CCC4)cc3)cc2-c2ccnc(C3CCCCC3)c2)=N1,FLWVAQLAQMFIAJ-UHFFFAOYSA-N
+rxn:5:196919:226177:225926,CC1(C)COC(c2ccc(-c3ccnc(C4CCCCC4)c3)cc2-c2ccc(S(=O)(=O)N3CCC3)cc2)=N1,GGCZSRFWOHGRDQ-UHFFFAOYSA-N
+rxn:5:196919:226182:225985,CC1(C)COC(c2ccc(-c3cccnc3C3CCCCC3)cc2-c2cccc(N3CCCS3(=O)=O)c2)=N1,YYHREXDWDNKBLP-UHFFFAOYSA-N
+rxn:5:196919:227279:225986,CC(C)n1nc(C2CC2)cc1-c1ccc(C2=NC(C)(C)CO2)c(-c2ccccc2N2CCCS2(=O)=O)c1,FOPJHAKUGCPLPT-UHFFFAOYSA-N
+rxn:5:196922:226181:226898,Cc1nn(S(=O)(=O)N(C)C)cc1-c1cc(-c2ccc(C3=CCCCC3)nc2)cc(N2CCCCC2=O)c1,NSNYEAIOYKLCBN-UHFFFAOYSA-N
+rxn:5:196970:225462:225985,CC1CCN(c2cccc(-c3c(C4CCCCC4)ccnc3-c3cccc(N4CCCS4(=O)=O)c3)c2)CC1,HXLXREXGOMLDKG-UHFFFAOYSA-N
+rxn:5:196970:225470:225985,CC1CCN(c2ccc(-c3c(C4CCCCC4)ccnc3-c3cccc(N4CCCS4(=O)=O)c3)cc2)CC1,MFPSTQBMGMJTII-UHFFFAOYSA-N
+rxn:5:196971:223147:225832,Cc1nn(C2CCCCO2)c(C)c1-c1cc(-c2ccc(C3CNCCO3)cc2)ncc1C1CCCCC1,RSIAVNFYTBOHIC-UHFFFAOYSA-N
+rxn:5:196977:225636:225985,CC1CCN(c2cc(-c3ccc(N4CCCCC4)cc3-c3cccc(N4CCCS4(=O)=O)c3)ccn2)CC1,NWRMZPVFZWYJJB-UHFFFAOYSA-N
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+rxn:5:196979:223018:222989,Cc1cc(N2CCNCC2)ccc1-c1cc(-c2ccc3c(c2)NC(=O)C(C)(C)O3)cc(N2CCCCC2)c1,AENNPYMCUDVVEM-UHFFFAOYSA-N
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+rxn:5:197876:223218:227387,Cc1c(-c2cc3c(cc2-c2ccnc(N4CCCC4)c2)C(=O)N(C(C)(C)C)S3(=O)=O)ccc2c1NCCO2,JUUIILLKLIFIQQ-UHFFFAOYSA-N
+rxn:5:199129:223002:225832,Cc1nn(C2CCCCO2)c(C)c1-c1cc(-c2ccc(C3CCNCC3)cc2F)cc2c1OCCN=C2,PKLZWZFAQFTXOL-UHFFFAOYSA-N
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+rxn:5:225985:183228:225638,CC1CCN(c2ccc(-c3cc(-c4cccc(N5CCCS5(=O)=O)c4)cc4c3OC(C)(C)CC4)cn2)CC1,YXAKGENPTDARNA-UHFFFAOYSA-N
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