diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -81482,3 +81482,1406 @@ rxn:5:228696:178295:226058,COCc1ccc(-c2ccc(-c3c(C(C)C)cccc3C(C)C)cc2C2(C(=O)OC)C
 rxn:5:228767:178295:226581,CCc1cc(-c2ccc(-c3cccc(C(=O)N(C)C)c3F)cc2C2(C(=O)OC)CCC(=O)CC2)cc(F)n1,QATZGEYMWJKVJJ-UHFFFAOYSA-N
 rxn:5:228870:178295:227077,CCC(C)c1ccc(-c2ccc(-c3cc(C(=O)OC)cs3)c(C3(C(=O)OC)CCC(=O)CC3)c2)c(F)c1,ITBDMXBDOQVFBF-UHFFFAOYSA-N
 rxn:5:229016:193506:225672,O=C1CCN(S(=O)(=O)c2ccc(-c3ccsc3C3CC3)cc2-c2cc(F)nc(C3CCCCC3)c2)CC1,UTELKCNVKIJLRI-UHFFFAOYSA-N
+rxn:4:173286:223970,COCCOc1cc(OC(F)(F)F)ccc1-c1ccc(C)c(S(=O)(=O)N2CCC(C)CC2)c1,OMMLPSXEAXPFSU-UHFFFAOYSA-N
+rxn:4:173482:222743,CC(=O)c1cc(-c2ccc(C(C)N3CCC(O)CC3)cc2)ccc1OCC(=O)OC(C)(C)C,PIUFNHXJXVECPN-UHFFFAOYSA-N
+rxn:4:173508:222742,COc1cc(-c2cc(C3CCNCC3)nc(C3CC3)c2)ccc1OCCOC1CCCCO1,YFDBZJIQHKFSFZ-UHFFFAOYSA-N
+rxn:4:173525:223568,COC(=O)C(CC(=O)c1cccc(C)c1)c1ccc(-c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2Cl)cc1,OHOYJPQUCPAIFI-UHFFFAOYSA-N
+rxn:4:173576:223220,CC1(C)COC(CCCCC(=O)c2ccc(Cl)c(-c3ccc(NCC4CC4)nc3)c2)OC1,GEIDCGGGQNRAIT-UHFFFAOYSA-N
+rxn:4:173577:222636,COc1ccc(-c2ccc([C@@H](C)NC(=O)OC(C)(C)C)cc2)cc1COC(=O)c1ccc(C(C)(C)C)cc1,STJIBOBKXDFTTO-OAQYLSRUSA-N
+rxn:4:173593:223563,COc1cc(COc2c(C)cc(-c3ccc(COC(=O)c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc3)cc2C)cc(OC)c1,OMFFVNSUBKTKJV-UHFFFAOYSA-N
+rxn:4:173653:224842,CC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc1)C2=O,HFKCHNOYYYPZIH-UHFFFAOYSA-N
+rxn:4:173673:224279,COC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1cc(-c3ccc4c(c3)ncn4C(=O)OC(C)(C)C)ccc1OC)C2=O,NHHDCQOYLFZYSM-UHFFFAOYSA-N
+rxn:4:173675:223723,CCC(CC)Oc1ccc(-c2ccc(-c3cc4oc(C)c(C(=O)OC(C)C)c4cc3OC(=O)C(C)(C)C)cc2)cc1,RQZAYEMLPNEKMR-UHFFFAOYSA-N
+rxn:4:173684:226723,COC(=O)c1cnc(OC)cc1-c1ccc(C=C2Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)cc1,UKMGEFUBUYPRNH-UHFFFAOYSA-N
+rxn:4:173700:223502,COc1cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc2cc(C(=O)CS(=O)(=O)c3ccc(C(C)(C)C)cc3)c(=O)oc12,DHUSAHBWHLVCAM-UHFFFAOYSA-N
+rxn:4:173730:223670,C#Cc1cc(-c2cccnc2N2CCN(C(=O)OC(C)(C)C)CC2)ccc1OCCOC,RJWMXVGXQDUSJN-UHFFFAOYSA-N
+rxn:4:173909:223939,COC(=O)COc1ccc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCO3)cc1C(C)=O,AVJGCAOGTOZZLZ-UHFFFAOYSA-N
+rxn:4:174009:222725,CCNS(=O)(=O)c1ccc(-c2ccc(C(=O)C(C(C)=O)C(=O)OC)cc2)c(C(F)(F)F)c1,JHDKTOKVJKWJFV-UHFFFAOYSA-N
+rxn:4:174302:223893,CCOC(=O)C(C)(C)c1ccc(-c2cccc(OCCN3CCN(CC)CC3)c2)cc1OC,WTTQUUGTPZYIFZ-UHFFFAOYSA-N
+rxn:4:174327:223590,COc1ccc(CCC(=O)c2ccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3C)cc2)cc1,YFCYZZCPNWJIHF-UHFFFAOYSA-N
+rxn:4:174406:224586,COC(=O)C1(c2ccc(-c3cc(F)ccc3CN3CCC(C)CC3)cc2)CC(OC)(OC)C1,AGSZGCFRABBUMF-UHFFFAOYSA-N
+rxn:4:174444:226010,COC(=O)c1cc(F)c(OCC2CCCCC2)c(-c2cc(OC(F)(F)F)ccc2OC)c1,QHGSUFURAVSNCM-UHFFFAOYSA-N
+rxn:4:174515:224420,Cc1cc2c(cc1-c1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)C(C)(C)CCC2(C)C,VLQVAIWQTMBPHV-UHFFFAOYSA-N
+rxn:4:174522:224720,CC(C)[Si](C#Cc1ccc(-c2cn(C(=O)OC(C)(C)C)nc2C2CC2)cc1)(C(C)C)C(C)C,KCWRTZXFFZOSSO-UHFFFAOYSA-N
+rxn:4:174528:223887,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1c(C)c2ccccc2n1C(=O)OC(C)(C)C,HZFASEFTFFZBET-UHFFFAOYSA-N
+rxn:4:174574:224624,COC(=O)COc1ccc2c(c1)OC(=Cc1ccc(-c3cc(Cl)ccc3C(=O)OCC(C)(C)C)cc1)C2=O,FWYOMUXDAWCSJF-UHFFFAOYSA-N
+rxn:4:174646:222804,O=C1C(=CC=Cc2ccccc2)Oc2cc(OS(=O)(=O)c3ccc(-c4ccc(NC5CCS(=O)(=O)CC5)cc4)cc3)ccc21,KAHCQBCTDOOBBW-UHFFFAOYSA-N
+rxn:4:174853:223559,CC(=O)CCSc1ccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1,HLORRZDVGDXQHK-UHFFFAOYSA-N
+rxn:4:174855:223497,CCC(=O)CSc1ccccc1-c1ccc(C(C)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1,NSIBECMSKZZTMF-UHFFFAOYSA-N
+rxn:4:174943:223985,CCOC(=O)c1cc(C(F)(F)F)c(-c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)cc1F,FNIRLHQDESPSPS-UHFFFAOYSA-N
+rxn:4:175062:223559,CCc1cc(OCC(F)(F)F)ccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C,VVACWFYAGCTFML-UHFFFAOYSA-N
+rxn:4:175099:224771,CCOc1c(-c2ccc(C)c(S(=O)(=O)N3CCCC3)c2)cc(C(F)(F)F)cc1C(F)(F)F,FSSOPQVZIIBBFU-UHFFFAOYSA-N
+rxn:4:175712:222539,CCOC(=O)C1(c2ccc(-c3ccc4c(c3)CC(NC(=O)OC(C)(C)C)C4)cc2)CCC1,XNYJLILSQDGAET-UHFFFAOYSA-N
+rxn:4:175931:222537,Cc1cc(OCCC2OCCO2)cc(C)c1-c1cc(C2CCCC2)nc(C2CCCNC2)c1,UZKWMAOYWJSJRM-UHFFFAOYSA-N
+rxn:4:175933:224127,CCN1CCN(C(C)c2ccc(-c3ccc(C4(C(=O)OC(C)(C)C)CC4)cc3)cc2)CC1,CWHQOXGAFXOQGF-UHFFFAOYSA-N
+rxn:4:176101:224827,COC(=O)c1ccc(OC(F)(F)F)cc1-c1c(F)cc(CO[Si](C)(C)C(C)(C)C)cc1F,BBBFZECPJSTKKD-UHFFFAOYSA-N
+rxn:4:176140:224877,CC(F)(F)c1cc(-c2ccc(COC3CCCCC3)cc2)ccc1OCC1CCCCC1,NZGJCARROUXLEB-UHFFFAOYSA-N
+rxn:4:176195:222540,COC(=O)c1c(C)oc2cc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c(OC(C)=O)cc12,JGIDECSFUDVNIT-UHFFFAOYSA-N
+rxn:4:176207:224056,CCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)CC[C@H](CCC(=O)OC)O4)c(F)c2)CC1,HBAISPWJELXAAA-YOSAUDMPSA-N
+rxn:4:176269:222647,CC(C)=CCOc1ccc2c(c1)OC(=Cc1ccc(-c3cc(C)c(NC(=O)OC(C)(C)C)cc3C)cc1)C2=O,FRAFWJDKNVYAMV-UHFFFAOYSA-N
+rxn:4:176308:224391,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1-c1ccccc1C=C1Oc2cc(OC(=O)C3CCCCC3)ccc2C1=O,BRYWZLHRKWKDLL-UHFFFAOYSA-N
+rxn:4:176322:227239,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2ccc(CC(=O)OC)cc2)C(C)(C)CC1(CC)CC,ZUNXVTAFOXSTMF-UHFFFAOYSA-N
+rxn:4:177024:223559,CC(=O)CCc1cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)ccc1F,KHYZSCXWJVURRM-UHFFFAOYSA-N
+rxn:4:177105:223507,COC(=O)Cc1ccc(-c2ccccc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1C,AROUUPXMUHRDFV-UHFFFAOYSA-N
+rxn:4:177232:223521,CCS(=O)(=O)c1ccc(-c2cccc(C(C)N3CCN(C(=O)OC(C)(C)C)CC3)c2)c(C(F)F)c1,YDSFCNXSPMPAMQ-UHFFFAOYSA-N
+rxn:4:177245:223542,CC(C)COc1ccccc1-c1ccc(OC(F)(F)F)c(S(=O)(=O)N2CCN(C)CC2)c1,BJUUVSAQEYNGLJ-UHFFFAOYSA-N
+rxn:4:177360:223644,CCOC(=O)C1CCCN(C(=O)c2ccc(-c3c(C)cccc3OCC(C)(F)F)cc2)C1,HQFMPDBSRYZGFZ-UHFFFAOYSA-N
+rxn:4:177977:223928,COC(=O)C1(C)OC1(C)c1ccc(-c2cnc3c(c2)CN(C(=O)OC(C)(C)C)CC3)cc1,IMMRRMVPIQZJIX-UHFFFAOYSA-N
+rxn:4:178254:223926,O=S(=O)(CC1CCOCC1)c1cccc(-c2ccc(CN3CCC4(CC3)OCCO4)cc2)c1,UOVOJBAIGMBHKC-UHFFFAOYSA-N
+rxn:4:178295:222906,COC(=O)C1(c2cc(Cl)ccc2-c2cnccc2NC(=O)OC(C)(C)C)CCC(=O)CC1,INVKRMJVSNMANO-UHFFFAOYSA-N
+rxn:4:178384:223066,COC(=O)c1n[nH]c2cc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)ccc12,LBETYQAPSAQKOK-UHFFFAOYSA-N
+rxn:4:178384:226265,COCCOc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)ccc1C,ONCLCTLMKQTVBG-UHFFFAOYSA-N
+rxn:4:178384:226927,Cc1c(C)c(C)c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(C)c1C,DDXFBNXWQMIUJK-UHFFFAOYSA-N
+rxn:4:178384:227150,Cc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc2cnn(C)c12,RNQBDPHUILFLCE-UHFFFAOYSA-N
+rxn:4:178384:228188,CCOc1c(Cl)cccc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,PBZIUXGJNIOJHZ-UHFFFAOYSA-N
+rxn:4:178384:228923,CSc1ccnc(F)c1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,BHUUGGJIHIEQEO-UHFFFAOYSA-N
+rxn:4:178506:223671,CCOC(=O)C1CCc2ccc(-c3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)c3)cc2C1,IMHKZZZTUUEGML-UHFFFAOYSA-N
+rxn:4:178588:222947,CC(C)(C)[Si](C)(C)OC1CCc2cc(-c3cnc(N4CCCC(O)C4)nc3Cl)ccc2C1,MSEAPZPUMKPGOL-UHFFFAOYSA-N
+rxn:4:178597:225969,Cn1ncc(-c2cccc(F)n2)c1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,ZKJQRFNEDOTWPP-UHFFFAOYSA-N
+rxn:4:178598:224175,COc1ccc(C(=O)OCC(C)(C)C)c(-c2cccc(C3OC4CCCCC4c4cc(OC)c(OC)cc43)c2)c1,PEODUSNGMMAGHA-UHFFFAOYSA-N
+rxn:4:178747:223532,CC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(-c3cccc(OC(F)=C(F)F)c3)c2)CC1,KAGGHACOGULFDY-UHFFFAOYSA-N
+rxn:4:178926:223559,CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(-c3cc(C(F)F)cc(C(F)F)c3)cc21,FGXCPTOGRHDDSJ-UHFFFAOYSA-N
+rxn:4:179628:223687,CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccccc3C3(C(F)(F)F)CC3)cn2)CC1,DJWMHSCELUVPKK-UHFFFAOYSA-N
+rxn:4:179967:223521,Cc1ccc(CC2CC2)cc1-c1cccc(C(C)N2CCN(C(=O)OC(C)(C)C)CC2)c1,IHFZIMTWGUHMEL-UHFFFAOYSA-N
+rxn:4:180264:223608,Cc1cccc(OC(C)(C)C)c1-c1ccc(OC(F)(F)F)c(S(=O)(=O)N2CCOCC2)c1,KEEHEUVJJCCNDD-UHFFFAOYSA-N
+rxn:4:180430:223883,CC(C)(C)OC(=O)N1CCCc2cc(-c3ccc(S(=O)(=O)C4CCCCC4)cc3)ccc21,FBJFZJCYGTYYLJ-UHFFFAOYSA-N
+rxn:4:180455:222389,Cc1ccc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)cc1OC1CCCCC1,RGRUONAFSRBQPO-UHFFFAOYSA-N
+rxn:4:180509:225804,COc1ccc(C=C2C(=O)OC(C)(C)OC2=O)c(-c2ccc(C(=O)N3CCC3)c(F)c2)c1,ORRMXQRLBAECNV-UHFFFAOYSA-N
+rxn:4:180679:223582,COC(=O)c1ccc2cc(-c3ccc4c(c3)C(=O)CC(C(=O)OC)O4)n(C(=O)OC(C)(C)C)c2c1,CFTTXNSCDYYZEQ-UHFFFAOYSA-N
+rxn:4:180724:224720,COC(=O)C1(C)Cc2ccc(-c3cn(C(=O)OC(C)(C)C)nc3C3CC3)cc2C(=O)O1,CVAAGIRLWRZHRY-UHFFFAOYSA-N
+rxn:4:180792:224175,CCOC1CCC2(CC1)Cc1ccc(-c3cc(OC)ccc3C(=O)OCC(C)(C)C)cc1C2=O,CQLWHLBEXGRFPZ-UHFFFAOYSA-N
+rxn:4:180792:224608,CCOC1CCC2(CC1)Cc1ccc(-c3cc(OCC4CC4)cc(C(=O)OC)c3)cc1C2=O,ULEMZYVLHGMFOA-UHFFFAOYSA-N
+rxn:4:180792:224662,CCOC1CCC2(CC1)Cc1ccc(-c3cc(F)ccc3CN3CCN(C)CC3)cc1C2=O,KMOXEJHPHHVBGF-UHFFFAOYSA-N
+rxn:4:180815:223813,COc1ccc(-c2ccc(CN3CCC4(CC3)OCCO4)c(F)c2)cc1C12CC3CC(CC(C3)C1)C2,HRCFJMSANBXHJL-UHFFFAOYSA-N
+rxn:4:181463:223500,CSc1c(F)ccc(C)c1-c1ccc(F)c(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,PXAFCENMADTNSQ-UHFFFAOYSA-N
+rxn:4:182374:222679,COc1ccc(NC(=O)OC(C)(C)C)cc1-c1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C,PCMPURPZKWZLPJ-UHFFFAOYSA-N
+rxn:4:182416:223494,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(-c3ccc4ccc5cccc6ccc3c4c56)cc2)cc1,AXSGFCHIFJUGOP-UHFFFAOYSA-N
+rxn:4:183272:227101,Cc1cc(-c2ccc3c(c2)OCCOCCOCCOCCOCCO3)c(Cl)cc1C1CC1,AISXACNTQMEFBE-UHFFFAOYSA-N
+rxn:4:183273:223239,c1cc2c(cc1-c1cncc(C3CCCN3)c1)OCCOCCOCCOCCOCCOCCO2,OCFSWGUFZUQAOA-UHFFFAOYSA-N
+rxn:4:183510:223885,CCOC(=O)Cc1cc(-c2ccc3c(c2)CN(C(=O)OC(C)(C)C)CC3)c(C(F)F)cc1C#N,VHFPMBLOAGCHNS-UHFFFAOYSA-N
+rxn:4:183585:224406,COC(=O)C(C(=O)OC)c1cc(-c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)ccc1[N+](=O)[O-],YKUQXNSEVTVJNM-UHFFFAOYSA-N
+rxn:4:183783:224420,Cc1cc2c(cc1-c1ccc(N(C)CCC(=O)OC(C)(C)C)cc1)C(C)(C)CCC2(C)C,WIRUDMUMKQZCIC-UHFFFAOYSA-N
+rxn:4:183818:223482,CC(C)(C)OC(=O)N(Cc1ccccc1-c1ccc(OC(F)(F)F)c(S(=O)(=O)N2CCC3(CC2)OCCO3)c1)C1CC1,RQYDOGJWHRPVJM-UHFFFAOYSA-N
+rxn:4:183872:222623,CCC(C)c1cc(-c2ccc(C(=O)N3CCCCC3)c(OCCOC)c2)cc(C2CCNCC2)n1,ZKRUJJSFBVBRSH-UHFFFAOYSA-N
+rxn:4:183873:225548,CCOC(=O)c1ccc(CC)cc1-c1cc(OCCN2CCCCC2)cc(C(=O)OC)c1,JORLPAZCPLYEDN-UHFFFAOYSA-N
+rxn:4:183893:226844,O=C(c1cc(-c2cccc(F)c2OCCCN2CCCC(C(F)(F)F)C2)ccn1)C(F)(F)F,GAIMYFXOXJHEAU-UHFFFAOYSA-N
+rxn:4:183909:223098,COc1ccc(OC2CN(C(=O)OC(C)(C)C)C2)cc1-c1ccc(S(=O)(=O)NC(C)=O)cc1,XHKHFDYPKCNCCQ-UHFFFAOYSA-N
+rxn:4:183970:223108,CCOC(=O)C1CCN(S(=O)(=O)c2cc(-c3ccc(CNCC(C)C)cc3)ccc2OC)CC1,WYULXIHXZHKAAC-UHFFFAOYSA-N
+rxn:4:183994:225547,CCCCOc1cc(F)c(C)cc1-c1ccc(CN(C(=O)OC(C)(C)C)C2CCCC2)cc1,OQDODJWOSDPXTE-UHFFFAOYSA-N
+rxn:4:184017:226310,CC(C)COc1cc(-c2ccc(OCC3CCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1F,PMMHXNXSYRNAIK-UHFFFAOYSA-N
+rxn:4:184027:226102,CN(Cc1ccccc1-c1ccc(OCC2CCN(C(=O)OC(C)(C)C)CC2)c(F)c1)C1CC1,LYLWMHQJZXWUKE-UHFFFAOYSA-N
+rxn:4:184032:225233,CC1CCCN(c2cc(-c3cc(F)cc(OCC4CCCCN4C(=O)OC(C)(C)C)c3)cnc2Cl)C1,NCBCKBBVISURPP-UHFFFAOYSA-N
+rxn:4:184053:223098,CC(=O)NS(=O)(=O)c1ccc(-c2cc(CN(C)C(=O)OC(C)(C)C)cc(C(C)(C)C)c2)cc1,QRFXUCZKQPSVNN-UHFFFAOYSA-N
+rxn:4:184065:223837,CC(C)(C)OC(=O)N(Cc1ccc(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)nc2)cc1)C1CCCCC1,RJZKWRIHZUOHDY-UHFFFAOYSA-N
+rxn:4:184084:226896,COCn1cc(-c2c(C)cccc2OCC2CCN(C(=O)OC(C)(C)C)CC2)c(C(F)(F)F)n1,KUGBDURURWVXEJ-UHFFFAOYSA-N
+rxn:4:184099:228509,CC(C)c1ccc(-c2ccc(C(C)N(C(=O)OC(C)(C)C)C3CCC(C)(C)CC3)cc2)cc1,YGQSFISLHYQIOT-UHFFFAOYSA-N
+rxn:4:184158:225743,CCN(CC)C(=O)Oc1ccc2c(c1)OC(=Cc1ccc(-c3cc(CC(=O)OC)ccc3OC)cc1)C2=O,WOBDKESUHUQTIF-UHFFFAOYSA-N
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