diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -69476,3 +69476,1812 @@ rxn:5:228608:178295:226058,COC(=O)C1(c2cc(-c3c(C(C)C)cccc3C(C)C)ccc2-c2ccc(C)cc2
 rxn:5:228991:178295:226582,CCCc1sccc1-c1ccc(-c2ccc(C(=O)N(C)C)cc2F)cc1C1(C(=O)OC)CCC(=O)CC1,CUVKDNXFQUCLJJ-UHFFFAOYSA-N
 rxn:5:229060:193972:225674,Cc1cc(-c2ccc(C#N)nc2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cnc(C2CCCCC2)cc1F,ASTKMUOHVGKULC-UHFFFAOYSA-N
 rxn:5:229060:193972:225834,Cc1cc(-c2ccc(C#N)nc2)c(S(=O)(=O)N2CCCCCC2)cc1-c1cc(N2CCCCC2)ncc1F,IUFKJKHQBFSXTP-UHFFFAOYSA-N
+rxn:4:173338:222758,COC(=O)C(C(=O)OC)C(=O)c1ccc(-c2ccc(NC(=O)OC(C)(C)C)c(C)c2)cc1,RUJVZOJFEDZHTN-UHFFFAOYSA-N
+rxn:4:173391:223582,CCCCOc1cc(C(=O)OC)cc(-c2cc3ccc(C(=O)OC)cc3n2C(=O)OC(C)(C)C)c1,LBDZUNMTBANOIR-UHFFFAOYSA-N
+rxn:4:173423:224367,CC(C)COc1cc(-c2ccc(OC(F)(F)F)c(OCC(C)C)c2)ccc1OCC(F)(F)F,FSTMHGCATNKIHL-UHFFFAOYSA-N
+rxn:4:173509:222682,COc1cccc(-c2cc(OCC3CC3)cc(C(=O)OC(C)(C)C)c2)c1NC(=O)OC(C)(C)C,FNKXCULFFIZDSJ-UHFFFAOYSA-N
+rxn:4:173526:223579,COc1ccc(CC(=O)c2cc(OC)c(OC)c(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4C)cc3)c2)cc1,OOTAQMQXJOFPFM-UHFFFAOYSA-N
+rxn:4:173544:224663,COC(=O)c1ccc(-c2ccc(CN3CCN(C)CC3)c(F)c2)c(OCCC2CCCCC2)c1,ZEENXSLLVCPSRR-UHFFFAOYSA-N
+rxn:4:173602:225514,COC(=O)C12CC(COc3ccc(-c4cccc5c4OCC4(CC4)CO5)c(OC)c3)(C1)C2,DTLYUBTZEWARJQ-UHFFFAOYSA-N
+rxn:4:173611:222843,CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccc(-c3ccc(C)cc3C(=O)NC(C)(C)C)cc1)C2=O,MIGLKAFFVAWWKL-UHFFFAOYSA-N
+rxn:4:173612:222781,CCOC(=O)COc1ccc2c(c1)OC(=Cc1cccc(-c3cnc(C)cc3NC(=O)OC(C)(C)C)c1)C2=O,OAUGCCHVBFXVTD-UHFFFAOYSA-N
+rxn:4:173612:224845,CCOC(=O)COc1ccc2c(c1)OC(=Cc1cccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c1)C2=O,KCKOVBCUGKKEMG-UHFFFAOYSA-N
+rxn:4:173650:225269,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1cccc(-c3ccc(C(=O)OC)cc3C(=O)OC)c1)C2=O,IIGIKCQKAOAMRY-UHFFFAOYSA-N
+rxn:4:173706:224566,CCCC(=O)c1cc2c(cc(-c3ccc(C4(C(=O)OC)CCCC4)cc3)c3oc(C)c(C(=O)OCC)c32)oc1=O,VCNCUBPURVSXCZ-UHFFFAOYSA-N
+rxn:4:173712:222807,O=C(NC1CC1)c1cc(-c2ccc(OCC(F)(F)F)c(OC(F)(F)F)c2)cc([N+](=O)[O-])c1,NQUKPGPBNQMCFT-UHFFFAOYSA-N
+rxn:4:173787:224100,COC(=O)c1cc(F)c(OCC(F)F)cc1-c1ccccc1OCCN1CCC(C)CC1,JHPNFULZCRSQLP-UHFFFAOYSA-N
+rxn:4:173811:223125,CC(C)NC(=O)c1ccc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c2)cc1,XILBWZXYJSNERD-UHFFFAOYSA-N
+rxn:4:173914:223889,COC(=O)CC(=O)c1ccc(-c2cccc3c2CN(C(=O)OC(C)(C)C)CC3)c(OC)c1,FEOYHVUFWBTBFW-UHFFFAOYSA-N
+rxn:4:174010:224409,COC(=O)C(=O)c1cc(OC)c(-c2cc(OCC(F)(F)F)cc(C(F)(F)F)c2)cc1OC,NTPDJPSWEPUTTC-UHFFFAOYSA-N
+rxn:4:174106:223640,CCOC12C(=O)c3cc(F)cc(-c4ccc(OCC5CCC5)cc4OC(F)(F)F)c3C(=O)C1C2(C)C,LSXUALXTVOSJHN-UHFFFAOYSA-N
+rxn:4:174131:222545,COC(=O)C(C)(C)COc1cccc(-c2ccc(C(C)(C)NC(=O)OC(C)(C)C)cc2)c1,KQAKBPVAURFIGN-UHFFFAOYSA-N
+rxn:4:174155:222676,CC(C)(C)OC(=O)COc1cccc(-c2cc(F)ccc2CNC(=O)OC(C)(C)C)c1F,AIHLGZYFPKLHRE-UHFFFAOYSA-N
+rxn:4:174184:223644,CCOC(=O)C1CCCN(C(=O)c2ccc(-c3ccc(C(=O)OCc4ccccc4)cc3C(F)(F)F)cc2)C1,CUJRXCGSUYVOIF-UHFFFAOYSA-N
+rxn:4:174305:222679,CCOC(=O)CC1CC(c2cccc(-c3cc(NC(=O)OC(C)(C)C)ccc3OC)c2)C1,UXJXTMYFBJFGCL-UHFFFAOYSA-N
+rxn:4:174308:224162,COC(=O)C(C)(C)COc1ccc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CC3)c(C)c1,JWQCHBKNQPWPSN-UHFFFAOYSA-N
+rxn:4:174406:224597,COC(=O)C1(c2ccc(-c3cc(C4CC4)cc(N4CCOCC4)c3)cc2)CC(OC)(OC)C1,GYSZBWWOCOBUQS-UHFFFAOYSA-N
+rxn:4:174406:225043,COC(=O)C1(c2ccc(-c3ccc(OC4CCCCC4)c(F)c3)cc2)CC(OC)(OC)C1,BPCURPAQWAJTSV-UHFFFAOYSA-N
+rxn:4:174407:225123,COC(=O)C1(c2cccc(-c3ccncc3OCC3CCCCO3)c2)CC(OC)(OC)C1,NFQOEDXTTGGIJR-UHFFFAOYSA-N
+rxn:4:174495:223583,COC(=O)c1ccc2c(-c3cc(C(=O)OC(C)(C)C)cc(-c4ccccc4OC)c3)cn(C(=O)OC(C)(C)C)c2c1,JQJZGYACIFQNLA-UHFFFAOYSA-N
+rxn:4:174496:222539,COc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc4c(c3)CC(NC(=O)OC(C)(C)C)C4)c2)c1,KTZSDWGFIOYTCK-UHFFFAOYSA-N
+rxn:4:174515:224491,CC(C)N(Cc1cc(-c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)ccc1F)C(C)C,LVCJHBVNTRCIKF-UHFFFAOYSA-N
+rxn:4:174522:222779,CC(C)[Si](C#Cc1ccc(-c2ccncc2CNC(=O)OC(C)(C)C)cc1)(C(C)C)C(C)C,UJJLPXADXUXSNN-UHFFFAOYSA-N
+rxn:4:174602:225269,CCC(=O)Oc1ccc2c(c1)OC(=Cc1cc(-c3ccc(C(=O)OC)cc3C(=O)OC)ccc1OC)C2=O,UEOUMLBDGKSTNL-UHFFFAOYSA-N
+rxn:4:174649:226107,COc1ccc(-c2cc(C)cc(OCC3CC3)c2)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,HBMIGMAWMFNMHG-UHFFFAOYSA-N
+rxn:4:174656:222908,CC(C)[Si](C#Cc1cccc2cccc(-c3cncc(NC(=O)OC(C)(C)C)c3)c12)(C(C)C)C(C)C,NMFGMUHDJIDJPP-UHFFFAOYSA-N
+rxn:4:174662:222629,CCC1(CC)c2ccccc2-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(-c5cc(C6CCCNC6)nc(C(C)(C)C)c5)ccc3-4)cc21,CPHPOPOLPQBISI-UHFFFAOYSA-N
+rxn:4:175040:223813,COC(=O)C(C)Oc1ccc(-c2ccc(CN3CCC4(CC3)OCCO4)c(F)c2)cc1F,VCJNEULRSKLEIM-UHFFFAOYSA-N
+rxn:4:175057:222521,CCOC(=O)c1c(-c2cc(NC(=O)OC(C)(C)C)cc(C(F)(F)F)c2)ccc(OC)c1F,CVVBJZYLLMNSSC-UHFFFAOYSA-N
+rxn:4:175371:223983,CCN1CCN(S(=O)(=O)c2ccccc2-c2cc(F)c(OCCC3OCCO3)cc2F)CC1,JQEMXBNTDBGZHL-UHFFFAOYSA-N
+rxn:4:175822:224656,C#Cc1cc(F)c(OCC2CCOCC2)c(-c2ccc(OC)c(OC3CCCC3)c2F)c1,PVBMMYNJSZWFGI-UHFFFAOYSA-N
+rxn:4:175933:223866,CC(C)(C)OC(=O)C1(c2ccc(-c3ccccc3CN3C(C)(C)CCCC3(C)C)cc2)CC1,LVOUDMXUHJBHOX-UHFFFAOYSA-N
+rxn:4:176018:224100,COc1cc(-c2ccccc2OCCN2CCC(C)CC2)c(F)cc1OCC1CCCCC1,QZUUPWFKCKIPMM-UHFFFAOYSA-N
+rxn:4:176282:224379,CN1CCN(S(=O)(=O)c2ccccc2-c2ccc(S(=O)(=O)Oc3ccc4c(c3)OC(=Cc3ccccc3Cl)C4=O)cc2)CC1,KDLVNAZOTUDMLH-UHFFFAOYSA-N
+rxn:4:176313:225047,Cc1cc(-c2ccc(COc3ccc4c(c3)OC(=CC3=Cc5ccccc5OC3C)C4=O)cc2)cnc1N1CCC(C)CC1,YADGGYZJFNUVOF-UHFFFAOYSA-N
+rxn:4:176444:223848,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(OC(F)(F)F)cc3C(F)(F)F)cc2)CC1,YGMKFVGQVAZYEO-IYARVYRRSA-N
+rxn:4:176942:223830,CCN1CCN(S(=O)(=O)c2cc(-c3cc(C(F)(F)F)ccc3OC(C)(F)F)ccc2C)CC1,UREZLQMJQSARHE-UHFFFAOYSA-N
+rxn:4:177240:224329,Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1-c1ccc(C(=O)N2CCC(=O)CC2)c(F)c1,BFHWELKQPSFYDW-UHFFFAOYSA-N
+rxn:4:177687:224178,CN1CCN(CCOc2cccc(-c3ccc(S(=O)(=O)Oc4c(F)c(F)c(F)c(F)c4F)c(Cl)c3)c2)CC1,NIWROMWUTTWEIL-UHFFFAOYSA-N
+rxn:4:177839:223728,CCCCCC1CCC(c2ccc(-c3cccc(C4(C(=O)OC)CCC4)c3)c(F)c2)CC1,XCSLIDLBUSQPCR-UHFFFAOYSA-N
+rxn:4:177951:223573,COc1ccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(C(C)C)c1OC,CWXIORVCWCZUAP-UHFFFAOYSA-N
+rxn:4:178154:224187,Fc1cc(OCCN2CCCCC2)ccc1-c1c(F)c(F)c(COC2CCCCO2)c(F)c1F,JCXOOXMNUAQNSO-UHFFFAOYSA-N
+rxn:4:178326:224061,CCCC1CCC(c2ccc(-c3cc(C(=O)OC)ccc3C3CCCCC3)c(F)c2)CC1,NCWYZXISXCLPNT-UHFFFAOYSA-N
+rxn:4:178327:222539,COC(=O)C1(c2ccc(-c3ccc4c(c3)CC(NC(=O)OC(C)(C)C)C4)cc2)CCCCC1,CSKIFHXERQLXAC-UHFFFAOYSA-N
+rxn:4:178381:222898,COC(=O)CNC(=O)c1ccc(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc1,DKHHGMTYLDWWMI-UHFFFAOYSA-N
+rxn:4:178384:224949,COc1ccc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1CN1CCCC1,YIUVILDITFSWKS-UHFFFAOYSA-N
+rxn:4:178384:227828,Cc1c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cccc1C1CC1,AKHNDGLUHFQHSN-UHFFFAOYSA-N
+rxn:4:178384:228256,COc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(C)c1F,AIMGJZJNFQMMBC-UHFFFAOYSA-N
+rxn:4:178384:228599,COc1ccc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1C,CTDYATOSVURIAK-UHFFFAOYSA-N
+rxn:4:178419:224404,CCOC(=O)c1cc2c(cc1-c1ccc(S(=O)(=O)N3CCOCC3)c(F)c1)OC(F)(F)O2,APJKCPPPNJDESY-UHFFFAOYSA-N
+rxn:4:178482:224187,COC(=O)C1=Cc2cc(-c3ccc(OCCN4CCCCC4)cc3F)cc(OC)c2OC1,YTGYZBPZQCKZGY-UHFFFAOYSA-N
+rxn:4:178518:223712,COC(=O)C12CCC(c3cccc(-c4ccc(OC)c(C56CC7CC(CC(C7)C5)C6)c4)c3)(C1)C2,QDUCHDKJSQXIFG-UHFFFAOYSA-N
+rxn:4:178594:224755,O=C(c1ccc(F)c(-c2cc(Cl)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)c1)N1CCOCC1,RZTNCSGABNDAJY-UHFFFAOYSA-N
+rxn:4:178597:225226,CC1CCN(c2cc(-c3ccc(OC(=O)C4OC5OC(C)(C)OC5C5OC(C)(C)OC45)cc3)c(F)cn2)CC1,QOVMEIFZUFSWQL-UHFFFAOYSA-N
+rxn:4:178597:225438,CC(c1ccc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cc1)N1CCCC1,QJZPVHPHCSKLGN-UHFFFAOYSA-N
+rxn:4:178597:226219,Cc1ccc2ccc(-c3ccc(OC(=O)C4OC5OC(C)(C)OC5C5OC(C)(C)OC45)cc3)c(F)c2n1,JZQQCGMDHMMQGN-UHFFFAOYSA-N
+rxn:4:178597:226279,Cc1cnc(OCC(C)C)c(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)c1,YLRJMOXVLOQXDE-UHFFFAOYSA-N
+rxn:4:178597:226509,CC(C)COc1ccc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)c(F)n1,XNGVZEXNUXDJHB-UHFFFAOYSA-N
+rxn:4:178597:226622,Cc1nn(-c2ccncc2)cc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,PJZZKVWSJKFHIF-UHFFFAOYSA-N
+rxn:4:178597:227075,COc1cc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)cc(C(C)C)c1,ASWPNBNQZNVLEL-UHFFFAOYSA-N
+rxn:4:178597:229211,Cc1ncccc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,SJXCZVFNWGAPAB-UHFFFAOYSA-N
+rxn:4:179914:223493,Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1cccc(C(=O)c2ccccc2Cl)c1F,QCJOIPCGZOOTBR-UHFFFAOYSA-N
+rxn:4:180027:223809,COc1c(-c2cc(N3CCOCC3)cc(N3CCOCC3)c2)cc(F)cc1C1OCCO1,BWOAJSJGYHSECS-UHFFFAOYSA-N
+rxn:4:180290:223813,COc1c(C)cc(-c2ccc(CN3CCC4(CC3)OCCO4)c(F)c2)cc1C1OCCO1,QFUWTVVZTUKQAF-UHFFFAOYSA-N
+rxn:4:180481:223712,COc1ccc(-c2c(C)cc(C)cc2OC2CCCCO2)cc1C12CC3CC(CC(C3)C1)C2,DSKVQMWLCHOCDH-UHFFFAOYSA-N
+rxn:4:180721:223712,COC(=O)C1(C)CCc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc21,DLMLJAIRJBZULX-UHFFFAOYSA-N
+rxn:4:180815:222743,COc1ccc(-c2ccc(C(C)N3CCC(O)CC3)cc2)cc1C12CC3CC(CC(C3)C1)C2,KTXHEISRVLGHAY-UHFFFAOYSA-N
+rxn:4:180815:222929,COc1ccc(-c2cnc(Cl)c(N3CCC(O)CC3)c2)cc1C12CC3CC(CC(C3)C1)C2,BXCLDYLFIXSDAG-UHFFFAOYSA-N
+rxn:4:180815:225187,COc1ccc(-c2cc(Cl)ccc2CN2CCOCC2)cc1C12CC3CC(CC(C3)C1)C2,XTBDQPJCQNRPLH-UHFFFAOYSA-N
+rxn:4:180815:225213,COc1ccc(-c2ccc(N3CCN(C)CC3)cc2Cl)cc1C12CC3CC(CC(C3)C1)C2,BBCWVNHGDGOTIT-UHFFFAOYSA-N
+rxn:4:181924:222466,Cc1c(F)cc(-c2cc(C3CCCCC3)nc(C3CCNCC3)c2)c(C2OCCO2)c1F,ZBMMHIFDHUBEHE-UHFFFAOYSA-N
+rxn:4:181955:223489,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3ccc(C4CC(=O)CCO4)cc3)cc2)CC1,DIOQNBHWWZXFME-UHFFFAOYSA-N
+rxn:4:182359:224617,COC1CCC2(CC1)Oc1ccc(-c3ccc(OCCN4CCCC4)c(Cl)c3)cc1C2=O,XXOJEOPBUFAEMD-UHFFFAOYSA-N
+rxn:4:182359:224775,COC1CCC2(CC1)Oc1ccc(-c3cnc(C(F)(F)F)c(C4CCCC4)c3)cc1C2=O,COQURFKCXFWKAB-UHFFFAOYSA-N
+rxn:4:182371:223888,CC(C)c1cc(-c2ccc3c(c2)N(C(=O)OC(C)(C)C)CCC3)cc2c1OC(C)(C)CC2,UYTHDCBYFNAVSB-UHFFFAOYSA-N
+rxn:4:182372:222900,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3csc(CNC(=O)OC(C)(C)C)c3)cc1C2=O,VJBGNJQHWLIYCM-FEHRVWHQSA-N
+rxn:4:182372:223892,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3ccc(OCCCN4CCN(C)CC4)cc3)cc1C2=O,QIDPPHHDXRSBIW-UAHYGDRYSA-N
+rxn:4:182372:224621,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3ccc(OCCN4CCSCC4)cc3)cc1C2=O,QPLOYGSMNSRMPJ-JIBACQESSA-N
+rxn:4:182374:222752,CC(=O)c1cc2c(cc1-c1ccc(NC(=O)OC(C)(C)C)cc1C)C(C)(C)CCC2(C)C,WGZLKAPLNDAXHT-UHFFFAOYSA-N
+rxn:4:182376:222743,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4ccc(C(C)N5CCC(O)CC5)cc4)cc3C2=O)C[C@@H]1C,XYMHLRYKDXUFSA-DYCUHFFJSA-N
+rxn:4:182376:225090,CCOCc1cc(OC)c(-c2ccc3c(c2)C(=O)[C@@]2(C3)C[C@@H](C)[C@H](OC)[C@@H](C)C2)c(OC)c1,PLJHGBXMEJBYIT-OSELZAKSSA-N
+rxn:4:182376:225177,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4ccc(CN5CCSCC5)c(F)c4)cc3C2=O)C[C@@H]1C,JMVQLRQBTBRVGB-CCMMMYSXSA-N
+rxn:4:182416:224314,CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2cccc(-c3nnc(-c4cccs4)o3)c2)cc1,SLPLLKSPSCRISE-UHFFFAOYSA-N
+rxn:4:182533:223493,Cc1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1-c1c(Cl)ccc(F)c1C,SEKXCGGURHQVRA-UHFFFAOYSA-N
+rxn:4:183269:223899,COc1cc(C(=O)N(C(C)C)C(C)C)ccc1-c1cc2c(cc1C)C(C)(C)C=CC2(C)C,MOWNXAKFTYXJDV-UHFFFAOYSA-N
+rxn:4:183271:222987,Cc1nc(C2CCNCC2)ccc1-c1ccc2c(c1)OCCOCCOCCOCCO2,YMVIQSBPHIJHBI-UHFFFAOYSA-N
+rxn:4:183271:223659,CC(C)(C)OC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCCOCCOCCOCCO4)cn2)CC1,PMWSYWIGIKNNFM-UHFFFAOYSA-N
+rxn:4:183272:227625,c1cc2c(cc1-c1cnc(C3CCCO3)nc1)OCCOCCOCCOCCOCCO2,SYTHMCIJDFQGPQ-UHFFFAOYSA-N
+rxn:4:183272:228181,COCc1cc(F)ccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCO2,TXVOUAQNBIMRES-UHFFFAOYSA-N
+rxn:4:183273:228409,COc1ccc(F)c(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)c1Cl,BYIHCHUPSMYALS-UHFFFAOYSA-N
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+rxn:4:206936:224246,Cc1cc([N+](=O)[O-])c(N2CCCCC2)cc1-c1ccc(C(=O)N2CCC(C)CC2)c(F)c1,KMZDFKKENSRRPL-UHFFFAOYSA-N
+rxn:4:206946:222432,CS(=O)(=O)N1CCCC(c2cccc(-c3ccc(S(=O)(=O)NC4CCCCC4)c4ccccc34)n2)C1,PXYSFRRWTONAEG-UHFFFAOYSA-N
+rxn:4:206960:222622,CCC(C)c1cc(-c2ccc(N3CCN(S(C)(=O)=O)CC3)cc2)cc(C2CCCNC2)n1,YGEZWVBHOZQUFE-UHFFFAOYSA-N
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+rxn:4:207396:223598,COC(=O)C1CCn2c(cnc2-c2ccc(OCCN3CCC4(CC3)OCCO4)c(F)c2)C1,BQRCTMIROURYMA-UHFFFAOYSA-N
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+rxn:4:207959:223139,Cc1ccc(C2=NN3C(C2)c2cc(-c4ccc(C5CCNCC5)nc4)ccc2OC3C2CCCCC2)cc1,PFGHKNXNFVMQMC-UHFFFAOYSA-N
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+rxn:4:209880:223809,Cc1nc(N2CCC(F)(F)CC2)ccc1-c1cc(N2CCOCC2)cc(N2CCOCC2)c1,FQPQQCIMKMBDHB-UHFFFAOYSA-N
+rxn:4:210955:223712,COc1ccc(-c2nn(C3CCCCO3)c3cc(F)c(F)cc23)cc1C12CC3CC(CC(C3)C1)C2,LTLLBMFQZHGCMJ-UHFFFAOYSA-N
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+rxn:4:211089:222430,N#CC1=C2CCCCCN2c2cc(-c3ccc(S(=O)(=O)Nc4ccc(OC(F)(F)F)cc4)cc3)ccc2S1(=O)=O,GLSRBTPOOWRQTH-UHFFFAOYSA-N
+rxn:4:211101:226446,Cc1ccc(C2=NN3C(C2)c2cc(-c4ccc(C5CCOC5)nc4C)ccc2OC32CCC(C)CC2)cc1,BCGXPHQLWUFIID-UHFFFAOYSA-N
+rxn:4:211103:222538,CCN1CCn2c3c(c4cc(-c5cc(C6CCCC6)nc(C6CCNCC6)c5)ccc42)CCCC31,VIYSZQUZLKQSBP-UHFFFAOYSA-N
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+rxn:4:212499:223748,COCCOc1nc(-c2cc(N3CCCCC3)cc(N3CCCCC3)c2)nn1COC,KKVKMMGBMFGZFR-UHFFFAOYSA-N
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+rxn:4:212619:224968,Cc1ccc(OCC2CCCO2)c(-c2cnc(OCC3CCCN(C(=O)OC(C)(C)C)C3)nc2)c1,UCYXKIQURARIQE-UHFFFAOYSA-N
+rxn:4:212630:223817,O=C(c1cncc(-c2cnn(CCN3C(=O)c4ccccc4C3=O)c2)c1)N1CCCC(COc2ncccc2C(F)(F)F)C1,RGQMTPKSHMCMPA-UHFFFAOYSA-N
+rxn:4:212631:226306,CCOC(=O)c1ccc(-c2cncc(C(=O)N3CCC(COc4ncccc4C(F)(F)F)CC3)c2)cc1C,MHVBDWORTKUQGK-UHFFFAOYSA-N
+rxn:4:212649:226421,CCC(C)(C)C(=O)N1CCCC(COc2ncc(-c3ccc(Cl)cc3N3CCCC3)cn2)C1,OCOFIGUMGZPAQQ-UHFFFAOYSA-N
+rxn:4:212649:227878,CCCCCc1ccc(-c2cnc(OCC3CCCN(C(=O)C(C)(C)CC)C3)nc2)s1,DVRPVEGDWFEURF-UHFFFAOYSA-N
+rxn:4:212650:224750,CC(C)(C)CC(=O)N1CCCC(COc2ncc(-c3ccc(Cl)c(C(=O)N4CCOCC4)c3)cn2)C1,JVDMZJIWRYJBDD-UHFFFAOYSA-N
+rxn:4:212650:226259,CCCCOc1ccc(-c2cnc(OCC3CCCN(C(=O)CC(C)(C)C)C3)nc2)cc1Cl,FSGGWYYFQLQDRL-UHFFFAOYSA-N
+rxn:4:212650:226655,CC(C)(C)CC(=O)N1CCCC(COc2ncc(-c3cc(Cl)cnc3N3CCCC3)cn2)C1,FHVJKVREBMHKBA-UHFFFAOYSA-N
+rxn:4:212664:225507,COC(=O)C1CCc2cc(-c3cnc(OCC4CCN(S(=O)(=O)c5ccccc5OC)CC4)nc3)ccc21,GFPSAKXBKGTRPP-UHFFFAOYSA-N
+rxn:4:212680:224718,Cc1ccc(OCC2CCN(C(=O)Cc3ccc(F)cc3-c3ccc(OCCN4CCOCC4)nc3)CC2)nn1,YIQXSQPXWRUOOH-UHFFFAOYSA-N
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+rxn:4:212741:227222,CCN(CC)c1ccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)C(C)C3)c(N3CCCC3)c2)cn1,RCWSASHDUIMMRN-UHFFFAOYSA-N
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+rxn:4:212917:224061,CCCC1CCC(c2ccc(-c3cnn(CC4CCN(CC(=O)OC)CC4)c3)c(F)c2)CC1,PVBSLNADZVBYDF-UHFFFAOYSA-N
+rxn:4:212917:224423,CCC[C@H]1CC[C@H](c2ccc(-c3cnn(CC4CCN(CC(=O)OC)CC4)c3)cc2)CC1,VSLOYWIPYSXNBQ-AFARHQOCSA-N
+rxn:4:212918:223529,CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cnn(CC4CN(C(=O)OC(C)(C)C)C4)c3)cc2F)CC1,AHJMLVVORANZQA-UHFFFAOYSA-N
+rxn:4:212920:224778,COCCN1CCC(Oc2ncc(-c3c(F)cc(OC4CCOCC4)cc3F)cn2)CC1,JEDGOZCBGNQXKD-UHFFFAOYSA-N
+rxn:4:212938:222634,CCC(=O)N1CCCC(COc2ncc(-c3ccc(OCCNC4CCCC4)c(F)c3)cn2)C1,XTOJDBOMPSJWIN-UHFFFAOYSA-N
+rxn:4:212944:227585,CCOC(=O)N1CCN(c2ncc(C(F)(F)F)cc2-c2ccc(Cl)c(F)c2OCC)CC1,DLUGHZKOQNQDTE-UHFFFAOYSA-N
+rxn:4:212964:222581,CC(C)NS(=O)(=O)c1ccc(-c2cnc(OC3CCN(C(=O)OC(C)(C)C)C3)cn2)c2ccccc12,PSECLPQHPWMCEL-UHFFFAOYSA-N
+rxn:4:212989:226844,CC(C)(C)OC(=O)N1CCN(C(=O)c2cnc(-c3ccnc(C(=O)C(F)(F)F)c3)s2)CC1,QFYHIIDLANWJFX-UHFFFAOYSA-N
+rxn:4:213002:223566,Cc1ccc(C)n1-c1cc(-c2cnccc2OC2CCN(C(=O)CN3C(=O)CCC3=O)C2)cc(-n2c(C)ccc2C)n1,UFDFRCVLHQOQHM-UHFFFAOYSA-N
+rxn:4:213010:225975,CC(C)(C)OC(=O)N1CCO[C@H](Cn2cc(-c3ccnc(N4CCOCC4)c3Cl)cn2)C1,XHKZRFRXZLOTKO-KRWDZBQOSA-N
+rxn:4:213011:222945,CC(C)NS(=O)(=O)c1ccc(-c2cnc(OCC3CCCN(C(=O)C(C)C)C3)nc2)cc1F,QUQVZHUCWHHNQK-UHFFFAOYSA-N
+rxn:4:213053:222916,O=C(NC1=NCCS1)c1cccc(-c2cnc(OCC3CCCN(C(=O)C4CC(F)(F)C4)C3)nc2)c1,WIPZTQONIKKEAY-UHFFFAOYSA-N
+rxn:4:213064:224724,CCN(CC)S(=O)(=O)c1ccc(C)c(-c2cncc(C(=O)N3CCC(Oc4ccc(C(F)(F)F)cn4)CC3)c2)c1,ZMJJVCDKJPBKHA-UHFFFAOYSA-N
+rxn:4:213079:225977,CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3cc(Cl)cnc3N3CCOCC3)nc2)CC1,UDCQLXQQVRKPSE-UHFFFAOYSA-N
+rxn:4:213094:223572,CC1CCN(S(=O)(=O)c2ccc(-c3cccc(C#N)c3N3CCN(C(=O)OC(C)(C)C)CC3)c3ccccc23)CC1,WHDMCGRHLHFAAS-UHFFFAOYSA-N
+rxn:4:213094:224356,CC(C)(C)OC(=O)N1CCN(c2c(C#N)cccc2-c2cc3sc(Cl)cc3n2C(=O)OC(C)(C)C)CC1,ACNOCXUFUXUTDA-UHFFFAOYSA-N
+rxn:4:213096:223065,CC(C)(C)OC(=O)N1CCN(c2cc(-c3ccc(N4CCNCC4)cc3F)ccc2C#N)CC1,RMRHEPKKBBVVJL-UHFFFAOYSA-N
+rxn:4:213099:222588,CC(C)(C)OC(=O)N1CCC(n2ncc(-c3ccc(OCCN4CCC(O)CC4)c(F)c3)c2C(F)(F)F)CC1,RQTOCQJMIPYJBT-UHFFFAOYSA-N
+rxn:4:213100:225898,CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnn(CCN4CCOCC4)c3)c(C(F)(F)F)n2)CC1,LYJQAFAJYYCTMR-UHFFFAOYSA-N
+rxn:4:213130:225975,CC(C)(C)OC(=O)N1CCN(Cc2cncc(-c3ccnc(N4CCOCC4)c3Cl)c2)CC1,ITZDHNBKAGTBJW-UHFFFAOYSA-N
+rxn:4:213136:222812,CC(C)(C)OC(=O)Nc1cc(-c2cnc(OCC3CCCN(CC4CCCO4)C3)nc2)cnc1Cl,ZVKRVYYBIWBWCK-UHFFFAOYSA-N
+rxn:4:213136:225685,Clc1ncc(-c2cnc(OCC3CCCN(CC4CCCO4)C3)nc2)cc1C1CCCCC1,JIBFNRFOUFSWHA-UHFFFAOYSA-N
+rxn:4:213151:228347,CC(C)(C)OC(=O)N1CCN(c2cc(-c3cnc(N4CCC4)nc3)cc(F)c2[N+](=O)[O-])CC1,NZURBFJCNVFFKU-UHFFFAOYSA-N
+rxn:4:213157:224328,Cc1cc(OC2CN(C(=O)c3cncc(-c4cccc(S(=O)(=O)N5CCCCC5C)c4)c3)C2)cc(=O)n1C1CC1,KBBYLCRKDHSFMB-UHFFFAOYSA-N
+rxn:4:213171:222584,Cc1noc(C)c1CC(=O)N1CCC(Oc2ncccc2-c2ccc(OCCCN3CCNCC3)c(F)c2)CC1,ZIYGJSUCKZOGOW-UHFFFAOYSA-N
+rxn:4:213178:224494,Cc1cc(C(=O)N2CCCC(COc3ncc(-c4ccc(CCOC5CCCCO5)cc4)cn3)C2)c(C)o1,YKKXXGOLYUQHIR-UHFFFAOYSA-N
+rxn:4:213192:227482,CCCOc1cc(-c2cc(C(=O)OC(C)(C)C)cc(N3CCN(C(C)=O)CC3)n2)c(Cl)cn1,VYYWCOQKRXUCRL-UHFFFAOYSA-N
+rxn:4:213195:222580,O=C(C1CCOCC1)N1CCC(COc2ncc(-c3ccc(S(=O)(=O)NC4CC4)c4ccccc34)cn2)CC1,FLAVANJEPRREGN-UHFFFAOYSA-N
+rxn:4:213215:226253,CCCOc1cc(OC)cc(-c2cnc(OCC3CCN(CC4CCOCC4)CC3)nc2)c1,XTECEKYACKDSMT-UHFFFAOYSA-N
+rxn:4:213215:227241,CCOc1ccc(OC)cc1-c1cnc(OCC2CCN(CC3CCOCC3)CC2)nc1,WSXGGTGERYVKKP-UHFFFAOYSA-N
+rxn:4:213216:227268,CCOCc1ccc(F)cc1-c1cnc(OCC2CCCN(CC3CCCCO3)C2)nc1,LXTLSWOFSSSHCZ-UHFFFAOYSA-N
+rxn:4:213220:227743,CC1CN(c2ccc(-c3cc(C(F)(F)F)ccc3Cl)cc2[N+](=O)[O-])CCN1C(=O)OC(C)(C)C,VHCRTYKMYCHTNV-UHFFFAOYSA-N
+rxn:4:213222:225227,CC1CCN(c2ncc(-c3ccc(C(=O)N4CCN(Cc5nc(C(C)(C)C)cs5)CC4)o3)cc2Cl)CC1,BLGMPGQGMBNKPA-UHFFFAOYSA-N
+rxn:4:213239:226132,Cc1cc(C2(C#N)CC2)ccc1-c1cncc(C(=O)N2CCN(C(=O)C3CC3c3ccc(F)cc3)CC2)c1,JSCWZSRUMYRSBW-UHFFFAOYSA-N
+rxn:4:213247:222926,Cc1nc(N2CCCC(O)C2)ncc1-c1cnn(CC2CN(C(=O)C3(c4ccccc4)CCOCC3)C2)c1,SEILYKCVCLEFTK-UHFFFAOYSA-N
+rxn:4:213263:222898,COC(=O)CNC(=O)c1ccc(-c2cccc(C(=S)N3CCN(C(=S)c4ccc(N(C)C)cc4)CC3)c2)cc1,UCEJESLHQWVGJD-UHFFFAOYSA-N
+rxn:4:213285:224612,COc1cccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(-c4ccc(OCCN5CCOCC5)cc4)cc3)C2)c1,RGWLYCABPGIPLC-UHFFFAOYSA-N
+rxn:4:213387:225763,COC(=O)c1cc(-c2ccc3c(c2)ncn3CC2CCN(C(=O)OC(C)(C)C)CC2)c(C)cc1OC,DDOIYXHKHJHSFQ-UHFFFAOYSA-N
+rxn:4:213453:224292,Cc1cc(-c2ccc(C(=O)CSC3=Nc4ccccc4C4=NC(C(C)C)C(=O)N34)cc2)ccc1S(=O)(=O)OCC(C)(C)C,GCVHABLGQWKKHA-UHFFFAOYSA-N
+rxn:4:213480:224821,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4ccc(F)c(S(=O)(=O)N5CCCC5)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,DQHYPARYHIUHQY-CPPXEKLYSA-N
+rxn:4:213480:225213,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4ccc(N5CCN(C)CC5)cc4Cl)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,HBRCBJJVSGKQKT-QPYSNBRXSA-N
+rxn:4:213480:226659,CO[C@]12C[C@@H](COC(=O)c3cncc(-c4cnc(N5CCCC5)c(Cl)c4)c3)CN(C)[C@@H]1Cc1c[nH]c3cccc2c13,GXZJIHPGPWJVGV-UCKIBBKRSA-N
+rxn:4:213481:222507,COc1ccc(NC(=O)c2ccc(F)c(-c3cncc(C(=O)OCC4CN(C)C5Cc6cn(C)c7cccc(c67)C5(OC)C4)c3)c2)cc1,AOJCEWNDLCLMPL-UHFFFAOYSA-N
+rxn:4:213494:223686,COC(=O)C(C#N)c1ncc(-c2ccc(O[Si](C)(C)C(C)(C)C)c(OC(F)(F)F)c2)cn1,KUZZNDQIVLGKOH-UHFFFAOYSA-N
+rxn:4:213529:223592,CN(C)CCCn1cc(-c2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2Cl)cn1,KBBJCJBDOROYMO-UHFFFAOYSA-N
+rxn:4:213653:222693,O=C(c1cncc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2)c1)N1CC(CN2C(=O)COC2=O)C1,QSVGQWBATZTGIT-UHFFFAOYSA-N
+rxn:4:213653:223660,CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3cncc(C(=O)N4CC(CN5C(=O)COC5=O)C4)c3)s2)CC1,XLLPBVJCFJHBKZ-UHFFFAOYSA-N
+rxn:4:213653:223824,O=C(c1cncc(-c2cc(C(F)(F)F)cnc2OCc2ccccc2)c1)N1CC(CN2C(=O)COC2=O)C1,IQPNYGVDETVXMX-UHFFFAOYSA-N
+rxn:4:213754:222902,CCN1CCN(Cc2cc([N+](=O)[O-])ccc2-c2cccc(C(=O)NCC(=O)OC)c2)CC1,BHPVFMOXFZFZNB-UHFFFAOYSA-N
+rxn:4:213789:224199,CC(=O)N1CCN(Cc2ccc(-c3ccccc3C(=O)N3CCCC(c4nnc(C(F)(F)F)o4)C3)cc2)CC1,KWGKIPNGVBYJFZ-UHFFFAOYSA-N
+rxn:4:213793:224011,Cc1c(S(=O)(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCN(C)CC4)c(F)c3)cc2)nnn1-c1cc(C(F)(F)F)ccc1Cl,ZFDBOONZRAKILA-UHFFFAOYSA-N
+rxn:4:213794:225208,Cc1nc(N2CCCC(C)C2)ncc1-c1cnn(CC2CN(CC3CCCCO3)C2)c1,JXWJAVRTNZRNQE-UHFFFAOYSA-N
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+rxn:5:183189:222988:225674,Cc1cc(-c2cc(-c3cnc(C4CCCCC4)cc3F)cc3c2OC(C)(C)OC3)cc(C2CCNCC2)n1,PTXFUYQEQNNRHZ-UHFFFAOYSA-N
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