diff --git "a/B1WBY8_molecules.csv" "b/B1WBY8_molecules.csv"
--- "a/B1WBY8_molecules.csv"
+++ "b/B1WBY8_molecules.csv"
@@ -82564,3 +82564,1306 @@ rxn:5:197876:228918:225946,CC(=O)c1cc(-c2cc3c(cc2-c2cnccc2C(F)F)S(=O)(=O)N(C(C)(
 rxn:5:227937:178295:227313,CCC(C)c1cc(-c2ccc(-c3cccc(SC(C)C)c3)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(F)cn1,USOSOLAUNDBIKJ-UHFFFAOYSA-N
 rxn:5:227989:178295:227364,CC#Cc1ccc(F)c(-c2ccc(-c3ccc(OC)c(C)c3OC)cc2C2(C(=O)OC)CCC(=O)CC2)c1,ULEKUQYCDNBQMI-UHFFFAOYSA-N
 rxn:5:227989:178295:227587,CC#Cc1ccc(F)c(-c2ccc(-c3cc(F)c(OC)c(OC)c3)cc2C2(C(=O)OC)CCC(=O)CC2)c1,JMDJRDVCKWIULB-UHFFFAOYSA-N
+rxn:4:173296:223835,CCOC(=O)CCOc1ccc(-c2cc(S(=O)(=O)N3CCC(C)CC3)c(C)cc2F)cc1F,HALXPEICNYMOJS-UHFFFAOYSA-N
+rxn:4:173311:223526,CCOC(=O)CCC(=O)c1ccc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc2)cc1,SPRVCVCVOSBYOA-UHFFFAOYSA-N
+rxn:4:173455:222635,C[C@H](NC(=O)OC(C)(C)C)c1cccc(-c2ccccc2CC(=O)CC(=O)OC(C)(C)C)c1,BZGDPBOPRABWGV-SFHVURJKSA-N
+rxn:4:173502:227812,COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c(-c2cccc(CC(C)C)c2)c1,GQTUDLNZFMXNMZ-UHFFFAOYSA-N
+rxn:4:173502:227963,COC(=O)c1cc(OS(=O)(=O)C(F)(F)F)c([Si](C)(C)C)c(-c2ccnc(C(C)(C)C)c2)c1,RNBWDCZQHRPBHB-UHFFFAOYSA-N
+rxn:4:173643:225517,COC(=O)c1c(C)oc2cc(-c3cccc(OCCCN(C)C)c3)c(OCC(=O)C(C)(C)C)cc12,UDUMFBSXKGHJEL-UHFFFAOYSA-N
+rxn:4:173656:223768,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1ccc(-c3cn(C(=O)OC(C)(C)C)c4cc(C#N)ccc34)cc1)C2=O,IPJBNXUXMWOKIQ-UHFFFAOYSA-N
+rxn:4:173659:223636,Cc1oc2ccc(OC(=O)c3ccc(-c4ccc(C5CCCN(C(=O)OC(C)(C)C)C5)cc4)cc3)cc2c1C(=O)OC(C)C,ZBUJAXSVFVYFDW-UHFFFAOYSA-N
+rxn:4:173675:225568,COC(=O)C(C)(C)c1ccc(-c2cc3oc(C)c(C(=O)OC(C)C)c3cc2OC(=O)C(C)(C)C)cc1,YHQMZHWSISDRDA-UHFFFAOYSA-N
+rxn:4:173704:224745,COc1cccc2c(-c3cc(C(=O)OC(C)(C)C)c(Cl)cc3F)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,KNSOYDGGOCWQIZ-UHFFFAOYSA-N
+rxn:4:173723:223698,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCCC3)c2)cc1,SQLYZOOGEIQBLM-UHFFFAOYSA-N
+rxn:4:173723:224291,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2ccc(OCCN3CCOCC3)c(F)c2)cc1,LGPSGSRJZBBTAM-UHFFFAOYSA-N
+rxn:4:173783:223572,COC(=O)c1cc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)c3ccccc23)ccc1OCC(F)(F)F,KKCSWYHDMRMZQV-UHFFFAOYSA-N
+rxn:4:173802:224971,CN1CCN(Cc2ccc(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)cc2)CC1,JKTLLVUFMRJUTD-UHFFFAOYSA-N
+rxn:4:173802:225384,O=[N+]([O-])c1cc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)ccc1OC(F)(F)F,DPYJHQZYUAEHHV-UHFFFAOYSA-N
+rxn:4:173802:225532,CCN(CC)Cc1ccc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)c(F)c1,VJURHEGZAISVSP-UHFFFAOYSA-N
+rxn:4:173851:223843,CCOC(=O)CC(=O)c1ccc(-c2ccc(S(=O)(=O)N(CC)CC)cc2C(F)(F)F)cc1F,QRBCADVTXXDTRB-UHFFFAOYSA-N
+rxn:4:173905:223840,COC(=O)c1ccc(-c2ccc(OC)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1COC(C)=O,GXRCWAFXWUGELB-UHFFFAOYSA-N
+rxn:4:173920:223569,COC(=O)Cc1cc(-c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2F)ccc1C(=O)OC,HJPNTJVGJCFRLH-UHFFFAOYSA-N
+rxn:4:173998:222524,CCOC(=O)c1cc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC(O)CC2)cc(OCC)c1F,WOLFJYHHWJFMNC-UHFFFAOYSA-N
+rxn:4:174009:223948,COC(=O)c1cc(C(=O)OC(C)(C)C)cc(-c2ccc(C(=O)C(C(C)=O)C(=O)OC)cc2)c1,FBOWZTAGGUBVMF-UHFFFAOYSA-N
+rxn:4:174013:224485,COC(=O)c1cc(C(=O)OC)c(OC)c(-c2ccn([Si](C(C)C)(C(C)C)C(C)C)c2)c1,UOMMCGOPBXMSDW-UHFFFAOYSA-N
+rxn:4:174017:223840,COC(=O)c1cc(F)c(OCC(C)(F)F)cc1-c1ccc(OC)c(S(=O)(=O)N2CCN(C)CC2)c1,RDSKGALANLHPRF-UHFFFAOYSA-N
+rxn:4:174166:223559,COC(=O)c1cc(C(C)C)cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1OC(F)F,KZVQTPSLISPMHW-UHFFFAOYSA-N
+rxn:4:174372:223901,COC(=O)c1cc(-c2ccc(OCCN3CCC(C)CC3)c(Cl)c2)ccc1S(=O)(=O)c1ccc(C(F)(F)F)cc1,BLLCCUIKVLCBEV-UHFFFAOYSA-N
+rxn:4:174407:222838,COC(=O)C1(c2cccc(-c3ccc(CNC(=O)C(C)(C)C)cc3)c2)CC(OC)(OC)C1,FVNFYVNVBYXSOM-UHFFFAOYSA-N
+rxn:4:174421:224396,Cc1cc(-c2ccc(OC(F)(F)F)cc2OCC2CCCCC2)ccc1S(=O)(=O)N1CCOCC1,FQCQDFUHDGMUKG-UHFFFAOYSA-N
+rxn:4:174437:223567,CC(C)Oc1ccc2c(c1)cc(-c1cc(CC3(C(=O)OC(C)(C)C)CC3)ccc1F)n2C(=O)OC(C)(C)C,GMYLCBXFWOPAQJ-UHFFFAOYSA-N
+rxn:4:174498:224249,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cc(C(=O)N4CCCC(C)C4)ccc3F)c2)c1F,MYHZZDVELUXGHJ-UHFFFAOYSA-N
+rxn:4:174518:223583,COC(=O)c1ccc2c(-c3cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc3F)cn(C(=O)OC(C)(C)C)c2c1,JFSXDZPZHKTWHG-UHFFFAOYSA-N
+rxn:4:174520:222823,CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cccc(S(C)(=O)=O)c3)c2)c(F)c1,WTNFEVSBFRXBAF-UHFFFAOYSA-N
+rxn:4:174593:222945,COC(=O)c1c(C)oc2cc(-c3ccc(S(=O)(=O)NC(C)C)c(F)c3)c(OC(=O)C(C)(C)C)cc12,JQEVCLQGUJCHLC-UHFFFAOYSA-N
+rxn:4:174730:223832,COC(=O)c1ccc(OC(F)(F)F)c(-c2cc(S(=O)(=O)N3CCC(C)CC3)ccc2OC)c1,NDUKSCHGHHGIBG-UHFFFAOYSA-N
+rxn:4:174912:223595,COC(=O)Cc1ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)c(C(F)(F)F)c1,VONJPHOEUAVWQM-UHFFFAOYSA-N
+rxn:4:175523:223567,CC(C)Oc1ccc2c(c1)cc(-c1cc(OCC(=O)C(C)(C)C)ccc1F)n2C(=O)OC(C)(C)C,UNHDVDBSNUNRPV-UHFFFAOYSA-N
+rxn:4:175862:223579,CC[Si](CC)(CC)c1c(F)ccc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3C)cc2)c1F,VLYWGXKIYOICIR-UHFFFAOYSA-N
+rxn:4:175933:223947,CCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C3(C(=O)OC(C)(C)C)CC3)cc2)c(F)c1,WSOAZESPIQWXDR-UHFFFAOYSA-N
+rxn:4:175940:223994,C#Cc1cc(F)c(OCC2CCCCC2)c(-c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c1,NGLQXUUFBBOJEN-UHFFFAOYSA-N
+rxn:4:175940:224760,C#Cc1cc(F)c(OCC2CCCCC2)c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)c1,PPRQOCKRTBGGPS-UHFFFAOYSA-N
+rxn:4:175996:223867,CC1CCN(CCCOc2cccc(-c3ccc(OC4CC4)c(SC4CCOCC4)c3)c2)CC1,RLUVTFCOTQZKDE-UHFFFAOYSA-N
+rxn:4:176009:223507,CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2ccc(S(=O)(=O)Oc3ccc(C4SCCS4)cc3)cc2)CC1,QGFAJEMSZFWQMI-UHFFFAOYSA-N
+rxn:4:176515:222717,Cc1cc(-c2ccc(C(=O)C(F)(F)F)cc2C(F)(F)F)c(S(=O)(=O)NC(C)(C)C)cc1F,ZYVWYCLPHQSSOH-UHFFFAOYSA-N
+rxn:4:177104:223559,COC(=O)Cc1ccc(C)c(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1,FOTDKNSKOKKCAY-UHFFFAOYSA-N
+rxn:4:177354:223598,COC(=O)c1cc(C2CC2)ccc1-c1ccc(OCCN2CCC3(CC2)OCCO3)c(F)c1,HLAHCXRRFNESDN-UHFFFAOYSA-N
+rxn:4:177366:223669,CCOc1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)nc2)ccc1C(C)(F)F,FHEJBJKGQUCLPG-UHFFFAOYSA-N
+rxn:4:177763:223785,CCN1CCN(CCOc2ccc(-c3c(C(=O)OC)cccc3C3OCCO3)cc2Cl)CC1,SXXHGASCZFVNNL-UHFFFAOYSA-N
+rxn:4:178327:223557,COC(=O)C1(c2ccc(-c3c(F)ccc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)cc2)CCCCC1,VFKOJOHMOYSBSC-UHFFFAOYSA-N
+rxn:4:178327:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc(C4(C(=O)OC)CCCCC4)cc3)c(F)c2)CC1,YRQPLXBAUOLFDR-HZCBDIJESA-N
+rxn:4:178384:227942,CCc1ccc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(OC)c1,UGUJZYXRSNVYAA-UHFFFAOYSA-N
+rxn:4:178768:223503,CC(C)(C)OC(=O)N1CCC(Oc2cc(F)c(-c3ccc(Cl)c(C(=O)C(F)F)c3F)c(F)c2)CC1,LXWKUXHWHNMAGQ-UHFFFAOYSA-N
+rxn:4:179273:223559,CC(=O)c1ccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1C(F)F,QFQWBBORYHDJFH-UHFFFAOYSA-N
+rxn:4:179462:223597,COC(=O)c1ccc(F)c(-c2ccc(OCCN3CCC4(CC3)OCCO4)c(Cl)c2)c1C,MCWYATXBUWRXGO-UHFFFAOYSA-N
+rxn:4:179925:224379,CN1CCN(S(=O)(=O)c2ccccc2-c2cc(C(F)(F)F)cc(C3OCCO3)c2F)CC1,YLYRSTRTFBLMTG-UHFFFAOYSA-N
+rxn:4:180421:223608,O=S(=O)(c1cc(-c2cc(CC3CCCCC3)ccc2Cl)ccc1OC(F)(F)F)N1CCOCC1,JROHJPXMMRYTSD-UHFFFAOYSA-N
+rxn:4:182950:223540,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1-c1cc2c(cc1Cl)OCCC2=O,AWSKLPXKDAZWMK-UHFFFAOYSA-N
+rxn:4:183272:222833,CC(C)CCC(=O)Nc1cccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c1,JJROLFOGZILEKH-UHFFFAOYSA-N
+rxn:4:183272:227948,Cc1ncc(C2CC2)cc1-c1ccc2c(c1)OCCOCCOCCOCCOCCO2,NGEIQEIVWIHELW-UHFFFAOYSA-N
+rxn:4:183273:228999,C#Cc1cncc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)c1,IXURUGOFNLOFRQ-UHFFFAOYSA-N
+rxn:4:183274:228805,CSc1cccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCOCCO3)c1F,JTMPUSMQJNLKNY-UHFFFAOYSA-N
+rxn:4:183492:224289,CCOC(=O)Cc1cc(C#N)c(C(F)F)cc1-c1ccc(N(C)C(=O)OC(C)(C)C)cc1F,BNTIAIMPNXLTDJ-UHFFFAOYSA-N
+rxn:4:183591:222809,CCOC(=O)C(C)Oc1ccc(-c2cc(Cl)ncc2NC(=O)OC(C)(C)C)cc1[N+](=O)[O-],VGHISZMGYHUIQW-UHFFFAOYSA-N
+rxn:4:183610:224306,O=C(COc1ccc(OC(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1OC1CCCC1)N1CCC1,ILCHHNHMUSOCQL-UHFFFAOYSA-N
+rxn:4:183641:222702,O=C(CCOc1cccc(-c2cc(C3CCCNC3)ccc2C(F)(F)F)c1)ON1C(=O)CCC1=O,XMIUJMJADHZVON-UHFFFAOYSA-N
+rxn:4:183704:225191,O=C(OC(F)(F)F)N1CCC[C@H]1COc1ccc(-c2cnc(OC3CCCCC3)cc2F)cc1F,LPVRCFDEDRZAHY-INIZCTEOSA-N
+rxn:4:183730:225808,O=C(COc1cc(OC(F)(F)F)ccc1-c1cc(OC2CCCC2)ncc1F)N1CCOCC1,DBRZAYKVRVLTIR-UHFFFAOYSA-N
+rxn:4:183795:223569,COC(=O)c1ccc(N(C)C(=O)OC(C)(C)C)c(-c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2F)c1,NYQQKKSNPDUVOT-UHFFFAOYSA-N
+rxn:4:183808:226765,COC(=O)c1ccc(-c2ccc(OC(F)(F)F)cc2OCCN2CCC(F)(F)CC2)c(F)c1F,XDLJOCJZKUELNW-UHFFFAOYSA-N
+rxn:4:183870:225901,Cc1nn(C(=O)OC(C)(C)C)cc1-c1ccc(OCC2CN(C(=O)OC(C)(C)C)C2)cc1,ADIOCTMQRWKPBF-UHFFFAOYSA-N
+rxn:4:183877:223884,CC(C)(C)OC(=O)N1CCc2cc(-c3c(Cl)cccc3OCC3CN(C(=O)OC(C)(C)C)C3)ccc2C1,QIIISWDYTOULAM-UHFFFAOYSA-N
+rxn:4:183880:224885,CC1CCN(Cc2ccccc2-c2ccc(OCC3CN(C(=O)OC(C)(C)C)C3)c(F)c2)CC1,JIHATPGCOUAVJE-UHFFFAOYSA-N
+rxn:4:183885:226765,COC(=O)c1ccc(-c2ccccc2OCCCN2CCCC(C(F)(F)F)C2)c(F)c1F,CYNYVWLIIJRXTN-UHFFFAOYSA-N
+rxn:4:183928:225756,COC(=O)c1cc(-c2ccc(C(C)N(C(=O)OC(C)(C)C)C3CC3)cc2)c(C(C)C)cn1,FFGRQQCWJUZFRQ-UHFFFAOYSA-N
+rxn:4:183941:226829,CCCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(-c2cc(C(F)(F)F)cc(C)c2Cl)cc1,ZNRSNOKJTDLETH-UHFFFAOYSA-N
+rxn:4:183957:223827,CCN1CCN(c2ccc(C(F)(F)F)cc2-c2cccc(OCC3CCN(C(=O)OC(C)(C)C)C3)c2)CC1,QDZTYALQUPISNW-UHFFFAOYSA-N
+rxn:4:183969:228610,CCOC(=O)C1CCN(S(=O)(=O)c2ccc(-c3ccc(C(C)(C)C)s3)c(OC)c2)CC1,OIASKGKQPLPGAX-UHFFFAOYSA-N
+rxn:4:183984:223105,CNS(=O)(=O)c1cc(-c2ccc(CN(C(=O)OC(C)(C)C)C(C)C)c(C)c2)c(F)cc1C,LMUOXJWLJPLVFW-UHFFFAOYSA-N
+rxn:4:183984:223935,Cc1cc(-c2cc3cccc(F)c3n2C(=O)OC(C)(C)C)ccc1CN(C(=O)OC(C)(C)C)C(C)C,SGPCMUUQHMINBI-UHFFFAOYSA-N
+rxn:4:183985:224279,CC(C)[Si](Oc1ccc(-c2ccc3c(c2)ncn3C(=O)OC(C)(C)C)c(C#N)c1)(C(C)C)C(C)C,JHLXFLZHIBBAAW-UHFFFAOYSA-N
+rxn:4:183989:228805,CSc1cccc(-c2cc(F)cc(F)c2CC(=O)[C@@H]2CCCN2C(=O)OC(C)(C)C)c1F,JVRGYAVIZWKAJY-IBGZPJMESA-N
+rxn:4:184023:223634,CCN(Cc1ccccc1)C(=O)c1cc(-c2cc(Cl)cc(OCC3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc1F,ZUHBSDOEESZDQV-UHFFFAOYSA-N
+rxn:4:184046:223055,COc1cccc(C(=O)N(Cc2cccc(-c3ccc(N4CCNCC4)nc3C)c2)C2CCS(=O)(=O)C2)c1,CETNWCZUCSQJSV-UHFFFAOYSA-N
+rxn:4:184049:224598,COc1ccc(-c2ccc(N3CCC(C)CC3)cc2OC)c(C(=O)N2CCC(S(=O)(=O)Cc3ccco3)CC2)c1,DFCZFBLFHOSLLB-UHFFFAOYSA-N
+rxn:4:184054:224038,CC(C)CS(=O)(=O)C1CCN(C(=O)Cc2ccc(-c3ccc4c(c3)C(C)(C)c3cc(Cl)ccc3-4)cc2)CC1,DFIQITHTSCKQKD-UHFFFAOYSA-N
+rxn:4:184070:225081,COC(=O)C1(c2ccc(-c3ccc(OC(F)F)c4ccccc34)cc2C)CCN(C(=O)OC(C)(C)C)C1,VJFWWRDJIMMCHZ-UHFFFAOYSA-N
+rxn:4:184071:225831,Cc1cc(-c2cccc(S(=O)(=O)CC3CCN(C(=O)OC(C)(C)C)CC3)c2)cnc1N1CCOCC1,PKAPVKZEEHRZLP-UHFFFAOYSA-N
+rxn:4:184085:223883,Cc1c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cccc1-c1ccc2c(c1)CCCN2C(=O)OC(C)(C)C,MDLODWJCOOZNOT-UHFFFAOYSA-N
+rxn:4:184085:224179,Cc1c(OCC2CCN(C(=O)OC(C)(C)C)CC2)cccc1-c1ccc(OCCN2CCN(C)CC2)cc1,NZQLIYIAAHFKDX-UHFFFAOYSA-N
+rxn:4:184122:222722,O=C1c2ccccc2C(=O)N1CCCCOc1cc(-c2cccc(S(=O)(=O)N3CCC(O)CC3)c2)ccc1F,DBDNQLDHSVYHOG-UHFFFAOYSA-N
+rxn:4:184122:224326,Cc1cc(-c2ccc(F)c(OCCCCN3C(=O)c4ccccc4C3=O)c2)ccc1S(=O)(=O)N1CCCCC1,PZAPAKAXPHUCFK-UHFFFAOYSA-N
+rxn:4:184122:224818,O=C1c2ccccc2C(=O)N1CCCCOc1cc(-c2ccc(S(=O)(=O)N3CCSCC3)cc2)ccc1F,UWKDSQOCWMGULD-UHFFFAOYSA-N
+rxn:4:184132:224853,COC(=O)c1cc(-c2ccc(C3CCC(C)(C)CC3)cc2)cc2c1ccn2CC(=O)OC(C)(C)C,BOULFGBDKGZBHI-UHFFFAOYSA-N
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