diff --git "a/B1WBY8_molecules.csv" "b/B1WBY8_molecules.csv"
--- "a/B1WBY8_molecules.csv"
+++ "b/B1WBY8_molecules.csv"
@@ -83867,3 +83867,1110 @@ rxn:5:197876:229090:225811,CC(=O)c1cc(-c2cc3c(cc2-c2ccc(C4(C(F)(F)F)CC4)cc2)C(=O
 rxn:5:198558:225798:225832,Cc1nn(C2CCCCO2)c(C)c1C1=NS(=O)(=O)c2cc(-c3ccc(OC4CCOCC4)nc3)ccc21,BYCCDUBSBVUGMN-UHFFFAOYSA-N
 rxn:5:198559:225639:225832,Cc1nn(C2CCCCO2)c(C)c1C1=NS(=O)(=O)c2ccc(-c3cccnc3N3CCC(C)CC3)cc21,GBWXMXYPJHBLSK-UHFFFAOYSA-N
 rxn:5:199279:225811:225584,CN1CCc2c(cc(-c3ccc(C(=O)N4CCCC4)cc3)cc2-c2ccc(C3(C(F)(F)F)CC3)cc2)C1=O,SKBAPMWLLFBDQD-UHFFFAOYSA-N
+rxn:4:173433:222725,CCNS(=O)(=O)c1ccc(-c2cc(OC)ccc2C(C(C)=O)C(=O)OCC)c(C(F)(F)F)c1,FJOIPZUZLPTAJY-UHFFFAOYSA-N
+rxn:4:173553:222482,Cc1ccc(NC(=O)c2ccc(-c3cc(C(=O)OC(C)(C)C)cc(C(=O)OC(C)(C)C)c3)cc2F)c(C)c1,WLRVAPMYISGIHN-UHFFFAOYSA-N
+rxn:4:173578:222700,CCOc1ccccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2ccc(C(F)(F)F)cc2C2CCCNC2)c1,LLCGCJRFHWCHRY-UHFFFAOYSA-N
+rxn:4:173585:225332,CCOc1ccc(OC(F)(F)F)cc1-c1ccccc1C(=O)OCC(=O)c1ccc(C2CCCCC2)cc1,IETCSOMJLMTAGI-UHFFFAOYSA-N
+rxn:4:173596:224849,COc1ccc(OC)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1cc(C2CCCC2)cc(C2CC2)c1,LMJPEVZVOJXPPT-UHFFFAOYSA-N
+rxn:4:173704:223050,COc1cccc2c(-c3cc(F)cc(C(=O)NC(C)C)c3)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,AMMCUXMMGVCYHO-UHFFFAOYSA-N
+rxn:4:173704:225568,COC(=O)C(C)(C)c1ccc(-c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)c3c(OC)cccc23)cc1,ANNMPOJTYVWIQG-UHFFFAOYSA-N
+rxn:4:173723:222632,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2cccc(C(=O)NCCN3CCCC3)c2)cc1,HUDAXVBJPHHYEE-UHFFFAOYSA-N
+rxn:4:173723:222796,Cc1ccc(S(=O)(=O)NC(C)(C)C)cc1-c1ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc1,BHHSZNXSTPRSNS-UHFFFAOYSA-N
+rxn:4:173723:224801,CCCOc1cc(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)cc(C(F)(F)F)c1F,GMZVKKULHKIGGU-UHFFFAOYSA-N
+rxn:4:173802:225828,O=S(=O)(OC(c1ccc(-c2cnc(N3CCCCCC3)nc2)cc1)C(F)(F)F)C(F)(F)F,YNCMKHYKHVNGDW-UHFFFAOYSA-N
+rxn:4:173884:223559,COC(CSc1ccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1)OC,ZCLDLMPTJJKSPP-UHFFFAOYSA-N
+rxn:4:173914:223898,COC(=O)CC(=O)c1ccc(-c2ccc(N(C(=O)OC(C)(C)C)C(C)C)cc2)c(OC)c1,CGHZJMGAOHKFND-UHFFFAOYSA-N
+rxn:4:173935:222913,CCOC(=O)C(F)(F)c1ccc(-c2ccc(CNS(=O)(=O)C3CC3)cc2)cc1C(F)(F)F,BTGWAJIXKXPKEF-UHFFFAOYSA-N
+rxn:4:174004:223901,CCOC(=O)c1cc(OCC)c(F)cc1-c1ccc(OCCN2CCC(C)CC2)c(Cl)c1,BRPZVYCSYIEMFZ-UHFFFAOYSA-N
+rxn:4:174101:224834,CCOC(=O)C(C)S(=O)(=O)c1cccc(-c2cn(S(=O)(=O)N(C)C)nc2C(F)(F)F)c1,MSKUZYQECCLSLZ-UHFFFAOYSA-N
+rxn:4:174317:224170,COC(=O)c1ccc(-c2ccc(OCCCN3CCCC3)c(Cl)c2)c(OCC(C)(C)C)c1,LOURSJVEAJMIQW-UHFFFAOYSA-N
+rxn:4:174369:223659,COc1ccc(C(=O)Oc2ccc(-c3cnn(CC4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2C(C)=O)cc1,GYNKOJXAIYTAQH-UHFFFAOYSA-N
+rxn:4:174371:223559,COC(=O)c1cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)ccc1S(=O)(=O)c1cccc(C(F)(F)F)c1,OIKYXAZKFWQVQP-UHFFFAOYSA-N
+rxn:4:174373:224609,COC(=O)c1cc(-c2cnccc2C(=O)N(C(C)C)C(C)C)ccc1S(=O)(=O)c1ccccc1C(F)(F)F,GDACUMZOVBXEPG-UHFFFAOYSA-N
+rxn:4:174406:224592,COC(=O)C1(c2ccc(-c3cc(C4(C#N)CCCCC4)ccc3F)cc2)CC(OC)(OC)C1,FRAOZRAHFAALSI-UHFFFAOYSA-N
+rxn:4:174407:225128,COC(=O)C1(c2ccc(F)c(-c3cccc(C4(C(=O)OC)CC(OC)(OC)C4)c3)c2)CC1,VHKWSQZDDRFLGY-UHFFFAOYSA-N
+rxn:4:174425:223559,COc1cc(OC)cc(C(=O)c2cc(-c3ccc4c(c3)C(C)=CC(C)(C)N4C(=O)OC(C)(C)C)ccc2OC)c1,BPOXYNYZFXZAOP-UHFFFAOYSA-N
+rxn:4:174426:223559,COc1cc(C(=O)c2ccc(-c3ccc4c(c3)C(C)=CC(C)(C)N4C(=O)OC(C)(C)C)cc2F)cc(OC)c1OC,CBAJZIYNYPBXKO-UHFFFAOYSA-N
+rxn:4:174428:224325,CC(C)(C)OC(=O)C(C)(C)Sc1ccc(-c2ccc(C3=CCN(S(C)(=O)=O)CC3)cc2)cc1,PCQOVFHNFKMMRA-UHFFFAOYSA-N
+rxn:4:174429:222637,CC(NC(=O)OC(C)(C)C)c1ccc(-c2cccc(OC(C)(C)C(=O)OC(C)(C)C)c2)cc1,HCOPCNSDXPYBTR-UHFFFAOYSA-N
+rxn:4:174437:222829,CNS(=O)(=O)c1ccc(-c2cc(CC3(C(=O)OC(C)(C)C)CC3)ccc2F)c(C(F)(F)F)c1,OJDRHHTXVGVBDU-UHFFFAOYSA-N
+rxn:4:174446:223753,COC(=O)c1cc(-c2ccc(C)c(OCCCN3CCN(C)CC3)c2)c(-c2ccc(F)cc2)cc1OC(C)C,QWVHBYDHPDXNBX-UHFFFAOYSA-N
+rxn:4:174480:224716,CN(C(=O)OC(C)(C)C)c1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccccc3C(F)(F)F)c2)cn1,IRCWLMITVYWSIU-UHFFFAOYSA-N
+rxn:4:174499:224168,CCN(C(=O)OC(C)(C)C)c1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(OC)cc3F)c2)c1,IVHOQJJGFQNLIM-UHFFFAOYSA-N
+rxn:4:174514:222708,CC(C)CC(=O)NS(=O)(=O)c1ccc(-c2cccc(O[Si](C(C)C)(C(C)C)C(C)C)c2)cc1,AKCLTKFAWQCKLW-UHFFFAOYSA-N
+rxn:4:174518:225281,CC(C)[Si](Oc1ccc(F)c(-c2cc(Cl)nc(C(=O)OC(C)(C)C)c2)c1)(C(C)C)C(C)C,VCYQCTMZVGDASG-UHFFFAOYSA-N
+rxn:4:174656:223947,CCN(C(=O)OC(C)(C)C)c1ccc(-c2cccc3cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c23)c(F)c1,USDGUWAZGOICKJ-UHFFFAOYSA-N
+rxn:4:174656:224956,CC(C)[Si](C#Cc1cccc2cccc(-c3cccc(O[Si](C)(C)C(C)(C)C)c3)c12)(C(C)C)C(C)C,VXQRSQARGGSYHP-UHFFFAOYSA-N
+rxn:4:174729:223892,COC(=O)c1cc(-c2ccc(OCCCN3CCN(C)CC3)cc2)ccc1OC(F)(F)F,JUISIPDBQKMFBD-UHFFFAOYSA-N
+rxn:4:174855:223559,CCC(=O)CSc1ccccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C,QAUWXTJJRNHEMW-UHFFFAOYSA-N
+rxn:4:175339:223568,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(-c3ccc(F)cc3OC(=O)OC(C)(C)C)cnc21,WDTQNHRZRKRLRA-UHFFFAOYSA-N
+rxn:4:175596:222829,CNS(=O)(=O)c1ccc(-c2cc(C(=O)OC(C)(C)C)cc(C(F)(F)F)c2)c(C(F)(F)F)c1,JFXLRDOUQBGDBI-UHFFFAOYSA-N
+rxn:4:175661:224806,CN(C1CC1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cc(C(=O)OC(C)(C)C)c2F)c(F)c1,AYNPCMAWKNZFBG-UHFFFAOYSA-N
+rxn:4:175714:223898,COc1c(C(=O)OC(C)(C)C)cccc1-c1ccc(N(C(=O)OC(C)(C)C)C(C)C)cc1,SWAWEAQCXPVKHC-UHFFFAOYSA-N
+rxn:4:175772:223881,Cc1ccc2cc(-c3cccc([Si](C)(C)C)c3OS(=O)(=O)C(F)(F)F)n(C(=O)OC(C)(C)C)c2c1,FCCIRUYUODHKFM-UHFFFAOYSA-N
+rxn:4:175933:224174,CCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C3(C(=O)OC(C)(C)C)CC3)cc2)cc1,VYWLVNBPGLPFEU-UHFFFAOYSA-N
+rxn:4:175940:223829,C#Cc1cc(F)c(OCC2CCCCC2)c(-c2cc(S(=O)(=O)N3CCN(CC)CC3)ccc2C)c1,VRNKMSGQBLMLFU-UHFFFAOYSA-N
+rxn:4:176121:223866,CC(C)(C)OC(=O)c1cc(-c2ccccc2CN2C(C)(C)CCCC2(C)C)cc(-c2cccc(F)c2F)c1,CVSQZTSUZWRFSB-UHFFFAOYSA-N
+rxn:4:176123:223899,COc1cc(C(=O)N(C(C)C)C(C)C)ccc1-c1cc(C(=O)OC(C)(C)C)cc(-c2cc(F)ccc2F)c1,LIVGZQMNBVEKMU-UHFFFAOYSA-N
+rxn:4:176164:224408,Cc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cc(C(F)(F)F)nn3C(=O)OC(C)(C)C)c2)c1F,AUDZOPWCOOVXKJ-UHFFFAOYSA-N
+rxn:4:176262:223568,CC(C)C(=O)Oc1ccc2c(c1)OC(=Cc1cccc(-c3cnc4c(ccn4[Si](C(C)C)(C(C)C)C(C)C)c3Cl)c1)C2=O,NQNFHHUBJYNLFD-UHFFFAOYSA-N
+rxn:4:176444:223534,CC(C)(C)OC(=O)N1CCC(Oc2cc(-c3ccc(OC(F)(F)F)cc3C(F)(F)F)c(F)cn2)CC1,VTGPZJLEAONFQL-UHFFFAOYSA-N
+rxn:4:176846:223559,COC(=O)c1cccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1SC,PNPWSTVBEJNTSM-UHFFFAOYSA-N
+rxn:4:177839:223533,COC(=O)C1(c2cccc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)cc3F)c2)CCC1,WKTSCXMNCUCRFO-UHFFFAOYSA-N
+rxn:4:177978:223569,COC(=O)C1(C)OC1(C)c1cccc(-c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2F)c1,QGHIIKRIFRVJQO-UHFFFAOYSA-N
+rxn:4:178292:224061,CCCC1CCC(c2ccc(-c3cccc(C4(C(=O)OC)CCC(=O)CC4)c3)c(F)c2)CC1,BVSIJUGQRWSBSP-UHFFFAOYSA-N
+rxn:4:178384:228438,COc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(F)c1Cl,GXXCCJRWNHPXHO-UHFFFAOYSA-N
+rxn:4:178384:228953,Fc1cc(F)c(Cl)c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1,OUCXAICUWSUECY-UHFFFAOYSA-N
+rxn:4:178384:229047,Cc1sc(C)c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1C,VGVHNYOWFYZAEI-UHFFFAOYSA-N
+rxn:4:178588:224849,CC(C)(C)[Si](C)(C)OC1CCc2cc(-c3cc(C4CCCC4)cc(C4CC4)c3)ccc2C1,LDFOWSFJENQYQQ-UHFFFAOYSA-N
+rxn:4:178588:224967,COC(=O)c1cc(-c2ccc3c(c2)CCC(O[Si](C)(C)C(C)(C)C)C3)cc(C(C)(C)C)c1,GXIOWSDJQOZFAX-UHFFFAOYSA-N
+rxn:4:178597:226787,Cc1nc(-n2ccnc2)ncc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,XKDXBRAELYUXRY-UHFFFAOYSA-N
+rxn:4:178597:229310,Cc1nc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cs1,LAUMLDRJSNXWRA-UHFFFAOYSA-N
+rxn:4:179271:223559,COc1cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c(F)c(F)c1SC,IUKHQAYKPKWLOO-UHFFFAOYSA-N
+rxn:4:179403:223559,COC(=O)c1c(C)cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1Cl,MQSONDTUDKVRKY-UHFFFAOYSA-N
+rxn:4:179415:223559,COC(=O)c1c(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)ccc(C)c1Cl,GHZVLVFEYIZFNI-UHFFFAOYSA-N
+rxn:4:179546:223520,CCOc1cc(Cl)c(-c2ccc(C(C)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1C,CVLDLJGXJZOAHT-UHFFFAOYSA-N
+rxn:4:180024:223811,COc1c(-c2ccc(CN3CCC4(CC3)OCCO4)c(Cl)c2)ccc(F)c1C1OCCO1,DBSYODLXUWJCKZ-UHFFFAOYSA-N
+rxn:4:180416:223559,CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(-c3c(C)cc(OC(C)(C)C)cc3C)cc21,CXPQXZZBHZZTFT-UHFFFAOYSA-N
+rxn:4:182354:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC)c4c3CC3(CCCC3)O4)c(F)c2)CC1,XFFWFUNTQGTKGU-HZCBDIJESA-N
+rxn:4:183270:223889,Cc1cc2c(cc1-c1cccc3c1CN(C(=O)OC(C)(C)C)CC3)C(C)(C)CCC2(C)C,DUGYTAFZDKNIMN-UHFFFAOYSA-N
+rxn:4:183273:226173,Cc1cc(-n2cccc2)ccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2,RCQILVIAUNZWIK-UHFFFAOYSA-N
+rxn:4:183273:227377,c1ncc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)c(C2CCCC2)n1,SVNWHYZSTKGBMX-UHFFFAOYSA-N
+rxn:4:183273:227705,COc1cc(C(F)F)ncc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2,KSJAIDLFBBCCBL-UHFFFAOYSA-N
+rxn:4:183273:228800,CSc1ccc(F)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2,PQWBFRIAEITHND-UHFFFAOYSA-N
+rxn:4:183273:229138,Fc1cc(Cl)ccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2,SEGBQYKJPLFDOP-UHFFFAOYSA-N
+rxn:4:183273:229292,Cc1occc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2,XSBKIMXQEJOJIU-UHFFFAOYSA-N
+rxn:4:183274:227557,COc1ccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCOCCO3)c(OC)c1Cl,HHVATPFQIVXZEG-UHFFFAOYSA-N
+rxn:4:183274:229115,Cc1ncc(F)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2,LIUNZKDSDRAZCR-UHFFFAOYSA-N
+rxn:4:183363:222523,CC1Cc2c(cc3c(c2-c2ccc(S(=O)(=O)NC(C)(C)C)cc2C(F)(F)F)CCC3)C1=O,UALGKZQTCNVFRG-UHFFFAOYSA-N
+rxn:4:183605:222522,COC(=O)c1cc(OCC2CC2)c(-c2ccc(OC)c(S(=O)(=O)N3CCC(O)CC3)c2)cc1[N+](=O)[O-],XXUQFBPRYBUSMD-UHFFFAOYSA-N
+rxn:4:183605:222605,COC(=O)c1cc(OCC2CC2)c(-c2cc(S(=O)(=O)NC3CCCC3)ccc2OC)cc1[N+](=O)[O-],XWCYGFASTNSFKV-UHFFFAOYSA-N
+rxn:4:183628:222829,CNS(=O)(=O)c1ccc(-c2cccc(C#N)c2OC(C(=O)OC)C(C)C)c(C(F)(F)F)c1,KVYFPJUUBCENDG-UHFFFAOYSA-N
+rxn:4:183641:224374,COc1ccc(S(=O)(=O)N2CCCC2)cc1-c1cccc(OCCC(=O)ON2C(=O)CCC2=O)c1,XZXNROXCOSWHID-UHFFFAOYSA-N
+rxn:4:183668:222933,CC(C)(C)OC(=O)Nc1ncc(-c2ccc(C(=O)C(C#N)C(=O)OC(C)(C)C)cc2)cn1,IHXLSFZEHOYHHF-UHFFFAOYSA-N
+rxn:4:183723:223958,CCN1CCN(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3OCCN3CCCC3)cc2F)CC1,QHWJLPNKGBFQCK-UHFFFAOYSA-N
+rxn:4:183723:224322,CC1CCN(S(=O)(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3OCCN3CCCC3)cc2)CC1,PEFOYPWPDGEGRD-UHFFFAOYSA-N
+rxn:4:183730:222465,O=C(COc1cc(OC(F)(F)F)ccc1-c1cc(C2CCCCC2)nc(C2CCCNC2)c1)N1CCOCC1,RWUIYLPUYYAGGV-UHFFFAOYSA-N
+rxn:4:183743:224586,CCCCOc1cc(-c2cc(F)ccc2CN2CCC(C)CC2)ccc1C(=O)N1CCC1,UGPCIVCVNBVHCL-UHFFFAOYSA-N
+rxn:4:183783:224485,CC(C)[Si](C(C)C)(C(C)C)n1ccc(-c2ccc(N(C)CCC(=O)OC(C)(C)C)cc2)c1,AKKOFDKXUVHGIK-UHFFFAOYSA-N
+rxn:4:183785:224566,CCCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C3(C(=O)OC)CCCC3)cc2)c(Cl)c1,GFUFRELODFSGIV-UHFFFAOYSA-N
+rxn:4:183877:225312,CN1CCCN(c2ncc(-c3c(Cl)cccc3OCC3CN(C(=O)OC(C)(C)C)C3)cn2)CC1,FGJKEKGYVNGAGJ-UHFFFAOYSA-N
+rxn:4:183892:223286,COC(=O)c1cc(OCCN2CCC(F)(F)CC2)cc(-c2cccc(NS(C)(=O)=O)c2)c1,OMEXEZXPUGMFGG-UHFFFAOYSA-N
+rxn:4:183892:225750,CCN(CC)c1cc(-c2cc(OCCN3CCC(F)(F)CC3)cc(C(=O)OC)c2)cc(F)c1F,KIEIWJUDKBKJLL-UHFFFAOYSA-N
+rxn:4:183905:226589,CCCCN(C(=O)c1ccc(-c2cc(C(F)F)ncc2C(C)C)cc1)C1CCS(=O)(=O)C1,UWBAAFXXDHQLRA-UHFFFAOYSA-N
+rxn:4:183922:225283,CCC(C)c1cc(-c2cc(N(C(C)=O)S(=O)(=O)c3ccc(C)cc3)ccc2OC(C)=O)cnc1C(F)(F)F,DMOUIGQOGGMPMM-UHFFFAOYSA-N
+rxn:4:183928:222919,CC(c1ccc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2)cc1)N(C(=O)OC(C)(C)C)C1CC1,LPNWXPTUANPCMO-UHFFFAOYSA-N
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+rxn:5:189718:227684:228496,O=[N+]([O-])c1cc(-c2cnn(CC(F)(F)F)c2)c(-c2cnn(CC3OCCO3)c2)cc1OC1CCOCC1,TZBNTFMUJCESKL-UHFFFAOYSA-N
+rxn:5:189718:227689:227403,O=[N+]([O-])c1cc(-c2ccc(N3CCCCC3)s2)c(-c2ccc(CC(F)(F)F)nc2)cc1OC1CCOCC1,NEHOTQCCOILLTM-UHFFFAOYSA-N
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+rxn:5:189952:225833:227376,COc1c(-c2cncc(N3CCCC3)c2)cc(C(=O)N2CCOCC2)cc1-c1ccnc(N2CCCCC2)c1F,LFJDQBHPVNIHQC-UHFFFAOYSA-N
+rxn:5:190000:226450:223065,CC1(c2cccc(-c3cc(-c4ccc(N5CCNCC5)cc4F)ccc3CC(=O)N3CCCCC3)c2)OCCO1,GCSQCJMYSOLJGA-UHFFFAOYSA-N
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+rxn:5:190128:225450:228939,COC1CCN(C(=O)c2ccc(-c3ccc(C(=O)C4CCCC4)cc3)c(-c3c(F)cc(F)cc3F)c2)CC1,YZLHDZDHGNGPMO-UHFFFAOYSA-N
+rxn:5:190128:226843:227432,COC1CCN(C(=O)c2ccc(-c3ccc(C(=O)C(F)(F)F)nc3)c(-c3ccc(C4COC4)nc3C)c2)CC1,BYSVRVIMQVIUMZ-UHFFFAOYSA-N
+rxn:5:190128:228149:226333,COC(=O)c1ccccc1-c1ccc(C(=O)N2CCC(OC)CC2)cc1-c1cccc(C(=O)N2CCC2)c1,IIOMXLGHMJRMAL-UHFFFAOYSA-N
+rxn:5:190131:228753:225872,COc1c(-c2cc(F)c(F)c(N3CCCC3)c2)cc(C(=O)N2CCCCC2)cc1-c1cccc(F)c1C#N,MAWZCDSQVMDSAM-UHFFFAOYSA-N
+rxn:5:190132:227581:226794,CCOc1c(F)ccc(-c2ccc(C(=O)N3CCC(OC)CC3)c(-c3cnc(N4CCSCC4)nc3)c2)c1F,JHIFYJWNUCDLBC-UHFFFAOYSA-N
+rxn:5:190194:227303:225881,COC1CCN(Cc2cccc(-c3cccc(CN(C)C)c3F)c2-c2ccc(C3CCOCC3)nc2F)CC1,NTRAHGXSMGRYRB-UHFFFAOYSA-N
+rxn:5:190195:222417:223056,CC(C)c1[nH]c(=O)ncc1-c1ccc(CN(C)C2CCOCC2)cc1-c1ccc(N2CCC(O)CC2)nc1,ZZCOWSNOQJWUBH-UHFFFAOYSA-N
+rxn:5:190196:223061:228361,CN(C)c1cc(-c2cc(-c3cc(C4CCNCC4)ncc3F)ccc2CN(C)C2CCOCC2)c(F)cn1,DTAHMNXKZUZIOW-UHFFFAOYSA-N
+rxn:5:190196:227297:223004,CN(C)Cc1ccc(F)c(-c2ccc(CN(C)C3CCOCC3)c(-c3ccc(C4CCNCC4)c(F)c3)c2)c1,SPGDKZJLXNXCEV-UHFFFAOYSA-N
+rxn:5:190196:227297:223006,CN(C)Cc1ccc(F)c(-c2ccc(CN(C)C3CCOCC3)c(-c3ccc(F)c(C4CCNCC4)c3)c2)c1,QIIRYOFFKZBSCF-UHFFFAOYSA-N
+rxn:5:190196:227297:223058,CN(C)Cc1ccc(F)c(-c2ccc(CN(C)C3CCOCC3)c(-c3cc(F)nc(C4CCCNC4)c3)c2)c1,XJMVJHYGTOAMLZ-UHFFFAOYSA-N
+rxn:5:190196:227297:225849,CN(C)Cc1ccc(F)c(-c2ccc(CN(C)C3CCOCC3)c(-c3cnc(N4CCCCC4)cc3F)c2)c1,IKDLGQMXBJIQRD-UHFFFAOYSA-N
+rxn:5:190196:227298:223006,CN(C)Cc1ccc(F)cc1-c1ccc(CN(C)C2CCOCC2)c(-c2ccc(F)c(C3CCNCC3)c2)c1,LIILPOGNFZECLU-UHFFFAOYSA-N
+rxn:5:190196:227298:223058,CN(C)Cc1ccc(F)cc1-c1ccc(CN(C)C2CCOCC2)c(-c2cc(F)nc(C3CCCNC3)c2)c1,UOTUOSHUWXEREA-UHFFFAOYSA-N
+rxn:5:190196:227298:225849,CN(C)Cc1ccc(F)cc1-c1ccc(CN(C)C2CCOCC2)c(-c2cnc(N3CCCCC3)cc2F)c1,CRDJVVYOGUJJNQ-UHFFFAOYSA-N
+rxn:5:190196:227298:225978,CN(C)Cc1ccc(F)cc1-c1ccc(CN(C)C2CCOCC2)c(-c2ccc(N3CCOCC3)nc2F)c1,YNPIYULUUONZON-UHFFFAOYSA-N
+rxn:5:190196:228361:225982,CN(C)c1cc(-c2ccc(CN(C)C3CCOCC3)c(-c3cnc(N4CCOCC4)cc3F)c2)c(F)cn1,KKFMSZBMLZHGKR-UHFFFAOYSA-N
+rxn:5:190197:228361:225976,CN(C)c1cc(-c2cc(-c3ccnc(N4CCOCC4)c3F)ccc2CN(C)C2CCOCC2)c(F)cn1,KCFPAADPYKSYTG-UHFFFAOYSA-N
+rxn:5:190197:228361:225980,CN(C)c1cc(-c2cc(-c3cc(N4CCOCC4)ncc3F)ccc2CN(C)C2CCOCC2)c(F)cn1,DLYNVWMOFDXXTD-UHFFFAOYSA-N
+rxn:5:190197:228363:225976,CN(C)c1cc(F)c(-c2cc(-c3ccnc(N4CCOCC4)c3F)ccc2CN(C)C2CCOCC2)cn1,MJPQAGAJDMLABF-UHFFFAOYSA-N
+rxn:5:190198:228361:225976,CN(C)c1cc(-c2cccc(-c3ccnc(N4CCOCC4)c3F)c2CN(C)C2CCOCC2)c(F)cn1,CTRXFKWPZUTOQP-UHFFFAOYSA-N
+rxn:5:190199:223064:228348,CN(C)c1ccc(-c2ccc(-c3ccc(C4CCNCC4)nc3F)c(CN(C)C3CCOCC3)c2)c(F)n1,FJQRWAVUGIGHFN-UHFFFAOYSA-N
+rxn:5:190199:223064:228363,CN(C)c1cc(F)c(-c2ccc(-c3ccc(C4CCNCC4)nc3F)c(CN(C)C3CCOCC3)c2)cn1,XCINGLSZDODVEL-UHFFFAOYSA-N
+rxn:5:190199:225833:228361,CN(C)c1cc(-c2ccc(-c3ccnc(N4CCCCC4)c3F)c(CN(C)C3CCOCC3)c2)c(F)cn1,DKUWCRJDOJJGDX-UHFFFAOYSA-N
+rxn:5:190199:225881:222417,CC(C)c1[nH]c(=O)ncc1-c1ccc(-c2ccc(C3CCOCC3)nc2F)c(CN(C)C2CCOCC2)c1,XLSZSFXGLKLBQU-UHFFFAOYSA-N
+rxn:5:190199:225976:228361,CN(C)c1cc(-c2ccc(-c3ccnc(N4CCOCC4)c3F)c(CN(C)C3CCOCC3)c2)c(F)cn1,CCXGFSARKUYYEM-UHFFFAOYSA-N
+rxn:5:190199:225980:228361,CN(C)c1cc(-c2ccc(-c3cc(N4CCOCC4)ncc3F)c(CN(C)C3CCOCC3)c2)c(F)cn1,GKOASXUGCGLQLE-UHFFFAOYSA-N
+rxn:5:190199:227297:223004,CN(C)Cc1ccc(F)c(-c2ccc(-c3ccc(C4CCNCC4)c(F)c3)cc2CN(C)C2CCOCC2)c1,WBZKOLURSHWIGP-UHFFFAOYSA-N
+rxn:5:190199:227297:223006,CN(C)Cc1ccc(F)c(-c2ccc(-c3ccc(F)c(C4CCNCC4)c3)cc2CN(C)C2CCOCC2)c1,RXKFMRGWMSXYQM-UHFFFAOYSA-N
+rxn:5:190199:227297:223058,CN(C)Cc1ccc(F)c(-c2ccc(-c3cc(F)nc(C4CCCNC4)c3)cc2CN(C)C2CCOCC2)c1,VFXKOQXZOMWMFT-UHFFFAOYSA-N
+rxn:5:190199:227297:225849,CN(C)Cc1ccc(F)c(-c2ccc(-c3cnc(N4CCCCC4)cc3F)cc2CN(C)C2CCOCC2)c1,VPLBSSDIUWFRFV-UHFFFAOYSA-N
+rxn:5:190199:227298:223006,CN(C)Cc1ccc(F)cc1-c1ccc(-c2ccc(F)c(C3CCNCC3)c2)cc1CN(C)C1CCOCC1,QTXGRPMTJFEWJH-UHFFFAOYSA-N
+rxn:5:190199:227298:223058,CN(C)Cc1ccc(F)cc1-c1ccc(-c2cc(F)nc(C3CCCNC3)c2)cc1CN(C)C1CCOCC1,VFMNNTOSNRNEFD-UHFFFAOYSA-N
+rxn:5:190199:227298:225849,CN(C)Cc1ccc(F)cc1-c1ccc(-c2cnc(N3CCCCC3)cc2F)cc1CN(C)C1CCOCC1,YFLQMUJEYDWNSU-UHFFFAOYSA-N
+rxn:5:190199:227303:223006,CN(C)Cc1cccc(-c2ccc(-c3ccc(F)c(C4CCNCC4)c3)cc2CN(C)C2CCOCC2)c1F,NWADRXFRNUVRLX-UHFFFAOYSA-N
+rxn:5:190199:228361:225976,CN(C)c1cc(-c2ccc(-c3ccnc(N4CCOCC4)c3F)cc2CN(C)C2CCOCC2)c(F)cn1,ASAVCPZMDHRTEB-UHFFFAOYSA-N
+rxn:5:190199:228361:225978,CN(C)c1cc(-c2ccc(-c3ccc(N4CCOCC4)nc3F)cc2CN(C)C2CCOCC2)c(F)cn1,QOQMNEBWMFQVOK-UHFFFAOYSA-N
+rxn:5:190199:228361:225980,CN(C)c1cc(-c2ccc(-c3cc(N4CCOCC4)ncc3F)cc2CN(C)C2CCOCC2)c(F)cn1,QIXOWGFGWGZXJR-UHFFFAOYSA-N
+rxn:5:190199:228363:225976,CN(C)c1cc(F)c(-c2ccc(-c3ccnc(N4CCOCC4)c3F)cc2CN(C)C2CCOCC2)cn1,XIBFRHOOPVENKP-UHFFFAOYSA-N
+rxn:5:190200:223064:228361,CN(C)c1cc(-c2cc(CN(C)C3CCOCC3)cc(-c3ccc(C4CCNCC4)nc3F)c2)c(F)cn1,QRJJSQLKXCCAFG-UHFFFAOYSA-N
+rxn:5:190200:228361:225976,CN(C)c1cc(-c2cc(CN(C)C3CCOCC3)cc(-c3ccnc(N4CCOCC4)c3F)c2)c(F)cn1,ZDXJTCUWEGUDSE-UHFFFAOYSA-N
+rxn:5:190231:223006:226645,COc1c(-c2ccnc(N3CCOCC3)c2)cc(C(=O)N2CCOC(C)C2)cc1-c1ccc(F)c(C2CCNCC2)c1,GXWMYQWGFDPACL-UHFFFAOYSA-N
+rxn:5:190264:225886:226059,CC1CCN(C(=O)Cc2ccc(-c3ccc(C(C)C)cc3C(C)C)c(-c3ccc4c(ccn4S(C)(=O)=O)c3)c2)CC1,SIADPRFJZSVRBU-UHFFFAOYSA-N
+rxn:5:190264:226058:225886,CC1CCN(C(=O)Cc2ccc(-c3ccc4c(ccn4S(C)(=O)=O)c3)c(-c3c(C(C)C)cccc3C(C)C)c2)CC1,GDFIWDULOOWKON-UHFFFAOYSA-N
+rxn:5:190307:225677:225886,CC1CCN(CCc2cc(-c3ccc(C4CCCCC4)nc3F)ccc2-c2ccc3c(ccn3S(C)(=O)=O)c2)CC1,LTCUYYFDGNNGFO-UHFFFAOYSA-N
+rxn:5:190740:225834:223064,CCOC(=O)c1cnc2c(C)cc(-c3cc(N4CCCCC4)ncc3F)cc2c1-c1ccc(C2CCNCC2)nc1F,JGYOBCWILAWUMR-UHFFFAOYSA-N
+rxn:5:190742:223061:223061,CCOC(=O)c1cnc2c(C)ccc(-c3cc(C4CCNCC4)ncc3F)c2c1-c1cc(C2CCNCC2)ncc1F,LJDQSKKQXXEXRG-UHFFFAOYSA-N
+rxn:5:190742:223062:223064,CCOC(=O)c1cnc2c(C)ccc(-c3cnc(C4CCNCC4)cc3F)c2c1-c1ccc(C2CCNCC2)nc1F,NIIQQHZFUSDDOY-UHFFFAOYSA-N
+rxn:5:190742:223062:225834,CCOC(=O)c1cnc2c(C)ccc(-c3cnc(C4CCNCC4)cc3F)c2c1-c1cc(N2CCCCC2)ncc1F,CYHYKBNHTQDFGT-UHFFFAOYSA-N
+rxn:5:190742:225849:223062,CCOC(=O)c1cnc2c(C)ccc(-c3cnc(N4CCCCC4)cc3F)c2c1-c1cnc(C2CCNCC2)cc1F,BOJUKULSBAZEDF-UHFFFAOYSA-N
+rxn:5:190743:225834:223061,CCOC(=O)c1cnc2c(C)c(-c3cc(N4CCCCC4)ncc3F)ccc2c1-c1cc(C2CCNCC2)ncc1F,VUICMUGNFNIEFI-UHFFFAOYSA-N
+rxn:5:190743:225834:225849,CCOC(=O)c1cnc2c(C)c(-c3cc(N4CCCCC4)ncc3F)ccc2c1-c1cnc(N2CCCCC2)cc1F,LRKLMYDVABLQEQ-UHFFFAOYSA-N
+rxn:5:190744:223061:223064,CCOC(=O)c1cnc2c(-c3cc(C4CCNCC4)ncc3F)c(C)ccc2c1-c1ccc(C2CCNCC2)nc1F,WMJCEUBOLDWZIE-UHFFFAOYSA-N
+rxn:5:190744:225834:225976,CCOC(=O)c1cnc2c(-c3cc(N4CCCCC4)ncc3F)c(C)ccc2c1-c1ccnc(N2CCOCC2)c1F,PSDLGESLWHLUNH-UHFFFAOYSA-N
+rxn:5:190798:225453:226064,CC(C)(C)OC(=O)n1cc(-c2cccc(SC3CCCCC3)c2)c2cc(-c3ccc(C4CCCCC4)cc3)ccc21,VXZKYBGEZAOWSM-UHFFFAOYSA-N
+rxn:5:190833:228447:227045,CC(C)(C)OC(=O)N1Cc2c(-c3cccc(SC(C)(C)C)c3)ccc(-c3cccc(C(F)F)c3F)c2C1=O,GOXDGZHGNSOINV-UHFFFAOYSA-N
+rxn:5:190859:226322:227052,Cc1cc(C(=O)N(C)C)ccc1-c1ccc2c(c1-c1ccc(SC(C)(C)C)cc1)CCN2C(=O)OC(C)(C)C,LXWRUUANBLJMBX-UHFFFAOYSA-N
+rxn:5:193229:225834:227376,O=C(c1cccc(-c2cc(N3CCCCC3)ncc2F)c1-c1cncc(N2CCCC2)c1)N1CCOCC1,BBIVYNUTDKMDRA-UHFFFAOYSA-N
+rxn:5:193229:225881:223006,O=C(c1cccc(-c2ccc(C3CCOCC3)nc2F)c1-c1ccc(F)c(C2CCNCC2)c1)N1CCOCC1,XUIZNBVFZZCLDB-UHFFFAOYSA-N
+rxn:5:193230:225591:227521,COC(=O)c1cnc(C)c(-c2cc(-c3cc(CN4CCCC4)ccc3F)ccc2C(=O)N2CCOCC2)c1,DGUBKTLJXPWNGU-UHFFFAOYSA-N
+rxn:5:193230:226661:227298,CN(C)Cc1ccc(F)cc1-c1cc(-c2cc(N3CCN(C)CC3)cs2)ccc1C(=O)N1CCOCC1,ZXHXQNYIDUUMAC-UHFFFAOYSA-N
+rxn:5:193231:227303:223064,CN(C)Cc1cccc(-c2ccc(C(=O)N3CCSCC3)c(-c3ccc(C4CCNCC4)nc3F)c2)c1F,OOXWZCSTSBZAII-UHFFFAOYSA-N
+rxn:5:193331:225976:223141,Fc1c(-c2ccc(CN3CCOCC3)c(-c3cncc(C4CCNCC4)c3)c2)ccnc1N1CCOCC1,HTXQOQWTKLIKON-UHFFFAOYSA-N
+rxn:5:193382:222957:227086,Cc1cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(-c3ccnc(C4CCCC4)c3)c2)cc(C2CCCNC2)c1,VAPHBSJRXJVYRE-UHFFFAOYSA-N
+rxn:5:193382:222960:226366,Cc1cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(-c3ccnc(N4CCCCC4)c3)c2)cc(C2CCNCC2)c1,LHYBIEWYDNFFJY-UHFFFAOYSA-N
+rxn:5:193382:222986:222987,Cc1cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(-c3ccc(C4CCNCC4)nc3C)c2)cc(C2CCCNC2)n1,KUIZBAJMWDOOAT-UHFFFAOYSA-N
+rxn:5:193382:222988:223137,Cc1cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(-c3cncc(C4CCCNC4)c3)c2)cc(C2CCNCC2)n1,DSHPAMQLJWXZMF-UHFFFAOYSA-N
+rxn:5:193382:222988:225982,Cc1cc(-c2ccc(S(=O)(=O)N3CCOCC3)c(-c3cnc(N4CCOCC4)cc3F)c2)cc(C2CCNCC2)n1,LFAPQFAWZVDOMU-UHFFFAOYSA-N
+rxn:5:193382:223004:223134,O=S(=O)(c1ccc(-c2ccc(C3CCNCC3)c(F)c2)cc1-c1cnccc1C1CCCNC1)N1CCOCC1,ADBHGBHWMJQUAY-UHFFFAOYSA-N
+rxn:5:193382:223063:226366,O=S(=O)(c1ccc(-c2cc(F)nc(C3CCNCC3)c2)cc1-c1ccnc(N2CCCCC2)c1)N1CCOCC1,HDSIEHWTDJNLNV-UHFFFAOYSA-N
+rxn:5:193382:223064:223001,O=S(=O)(c1ccc(-c2ccc(C3CCNCC3)nc2F)cc1-c1cc(C2CCCNC2)ccc1F)N1CCOCC1,SEJJIPIUQMIRGZ-UHFFFAOYSA-N
+rxn:5:193382:223065:223378,O=S(=O)(c1ccc(-c2ccc(N3CCNCC3)cc2F)cc1-c1cnc2c(c1)NCCO2)N1CCOCC1,MFIZCIKHNUQOKY-UHFFFAOYSA-N
+rxn:5:193382:223140:223008,O=S(=O)(c1ccc(-c2ccnc(C3CCCNC3)c2)cc1-c1cc(C2CCNCC2)ccc1F)N1CCOCC1,AABRJTQOCXJPOB-UHFFFAOYSA-N
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