diff --git "a/Q92769_molecules.csv" "b/Q92769_molecules.csv"
--- "a/Q92769_molecules.csv"
+++ "b/Q92769_molecules.csv"
@@ -81120,3 +81120,1415 @@ rxn:5:197876:228762:225811,CCn1cc(-c2cc3c(cc2-c2ccc(C4(C(F)(F)F)CC4)cc2)C(=O)N(C
 rxn:5:197876:228802:225641,CC1CCCN(c2cc(-c3cc4c(cc3-c3ccccc3C(F)F)S(=O)(=O)N(C(C)(C)C)C4=O)ccn2)C1,PPUFAKOHTWFLTN-UHFFFAOYSA-N
 rxn:5:197876:229169:225939,CC(C)c1cc(-c2cc3c(cc2-c2cscc2C(F)F)S(=O)(=O)N(C(C)(C)C)C3=O)cnc1C(F)(F)F,SOLFQMKRRLGYTF-UHFFFAOYSA-N
 rxn:5:227940:178295:227755,CCc1cc(SC)cc(-c2ccc(-c3cc(C(F)(F)F)ccc3F)cc2C2(C(=O)OC)CCC(=O)CC2)c1,XIRMARJJLOVJLG-UHFFFAOYSA-N
+rxn:4:173281:222868,CC(C)(C)OC(=O)Nc1ccccc1-c1ccc(OC(F)(F)F)cc1OCC(F)(F)C(F)(F)F,CHOWCSSARFCGSP-UHFFFAOYSA-N
+rxn:4:173282:223534,COC(=O)CSCC(=O)c1ccc(-c2cc(OC3CCN(C(=O)OC(C)(C)C)CC3)ncc2F)cc1,GCSYKUZJIZDOOC-UHFFFAOYSA-N
+rxn:4:173338:222647,COC(=O)C(C(=O)OC)C(=O)c1ccc(-c2cc(C)c(NC(=O)OC(C)(C)C)cc2C)cc1,NAUCIPWJHUAVBX-UHFFFAOYSA-N
+rxn:4:173338:224609,COC(=O)C(C(=O)OC)C(=O)c1ccc(-c2cnccc2C(=O)N(C(C)C)C(C)C)cc1,DRUGDQNSRKEMJZ-UHFFFAOYSA-N
+rxn:4:173449:225157,CC(C)(C)OC(=O)c1cc(-c2cccc(C(=O)N3CCSCC3)c2)ccc1OCC(F)(F)F,KHALPESSDRGPCX-UHFFFAOYSA-N
+rxn:4:173502:227810,CCC(C)c1ccc(-c2cc(C(=O)OC)cc(OS(=O)(=O)C(F)(F)F)c2[Si](C)(C)C)cc1,SWEOMXNOZCGSIL-UHFFFAOYSA-N
+rxn:4:173534:224253,COC(=O)C(C)(C)Oc1cccc(C(=O)c2cccc(-c3ccc(F)c(C(=O)N4CCCCC4C)c3)c2)c1,PTFGCVGRSJWWSS-UHFFFAOYSA-N
+rxn:4:173613:224552,CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1cc(F)cc(COC3CCCCC3)c1)C2=O,CYPFLSHDFNDTPK-UHFFFAOYSA-N
+rxn:4:173704:224845,COc1cccc2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,HGTZPORJEOUCHG-UHFFFAOYSA-N
+rxn:4:173723:222694,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2cccc(S(=O)(=O)NC3CCCCC3)c2)cc1,OKQCDWXTINIHJN-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:4:173723:224267,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2cccc(N3CCC4(CC3)OCCO4)c2)cc1,VEMFPRIQNIDEEW-UHFFFAOYSA-N
+rxn:4:173723:224400,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2ccc(N3CCOCC3)c(C(F)(F)F)c2)cc1,YWQGKAQJPKVWEP-UHFFFAOYSA-N
+rxn:4:173723:224677,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2ccc(Cl)c(C(=O)N3CCCCC3)c2)cc1,FFKNZJJNRVHRPI-UHFFFAOYSA-N
+rxn:4:173810:222730,CCCc1cc(-c2ccc(C(F)(F)F)c(OC(C(F)(F)F)C(F)(F)F)c2)cc(C2CCNCC2)n1,GZUNGGDESMJPKQ-UHFFFAOYSA-N
+rxn:4:173854:222465,CCOC(=O)CC(=O)c1cc(F)cc(-c2cc(C3CCCCC3)nc(C3CCCNC3)c2)c1,BYCDLLMKTYYLIX-UHFFFAOYSA-N
+rxn:4:173916:223569,COC(=O)CC(=O)c1ccc(OC)c(-c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2F)c1,HYMMUUMXJPYYJR-UHFFFAOYSA-N
+rxn:4:173931:223576,CCCOc1ccc(-c2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2)c(C(=O)C(F)F)c1F,UAAHXPKFHMEHDO-UHFFFAOYSA-N
+rxn:4:173992:223894,CCOC(=O)c1cc(-c2cccc(OCCCN3CCN(C)CC3)c2)cc(Cl)c1OCC,DGWWTKDGQCEHPV-UHFFFAOYSA-N
+rxn:4:174019:225769,CC(F)(F)c1ccc(-c2cc(OCC3CC3)c(F)cc2F)cc1OCC(F)(F)C(F)(F)F,VUCCKYJFLTXBMI-UHFFFAOYSA-N
+rxn:4:174050:223809,CCOC(=O)CC(=O)c1ccc(C)cc1-c1cc(N2CCOCC2)cc(N2CCOCC2)c1,NEYIIMCBAHAUMT-UHFFFAOYSA-N
+rxn:4:174103:223809,COC(=O)c1c(-c2cc(N3CCOCC3)cc(N3CCOCC3)c2)cc(OC)c(OC)c1OC,WTMSOCNAOYOUAZ-UHFFFAOYSA-N
+rxn:4:174106:224687,O=C1CCN(Cc2cc(F)cc(-c3ccc(OCC4CCC4)cc3OC(F)(F)F)c2)CC1,HEVXZGDQEPXODW-UHFFFAOYSA-N
+rxn:4:174158:223985,CCOC(=O)c1cc(F)cc(-c2ccc(OC)c(S(=O)(=O)N3CCCCC3)c2)c1OC(C)C,WPTZNXFZKVGNGW-UHFFFAOYSA-N
+rxn:4:174308:223568,COC(=O)C(C)(C)COc1ccc(-c2cnc3c(ccn3[Si](C(C)C)(C(C)C)C(C)C)c2Cl)c(C)c1,MEJIOHBANUFQTH-UHFFFAOYSA-N
+rxn:4:174418:222894,CCCCS(=O)(=O)Nc1cccc(-c2cc(OCC3CCOCC3)cc(C(=O)OC)c2)c1,FAHSEDVFRKXSET-UHFFFAOYSA-N
+rxn:4:174428:224834,CN(C)S(=O)(=O)n1cc(-c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)n1,YQDKTSSUBRATJU-UHFFFAOYSA-N
+rxn:4:174468:224680,CC(C)(C)[Si](C)(C)OCCc1ccc(Cl)cc1-c1cc(C(=O)N2CCCCC2)ccc1F,ZDOVHORWNIOMDB-UHFFFAOYSA-N
+rxn:4:174502:224366,COc1c(-c2ccc(OC(F)(F)F)c(OCC3CC3)c2)cc(C(C)(OC)OC)cc1C(C)(C)C,UMLCEQSVGWFKCJ-UHFFFAOYSA-N
+rxn:4:174508:222628,CC1(C)CC(=O)C(Sc2ccc(-c3cc(C4CCC4)nc(C4CCCNC4)c3)cc2)=C(OC(=O)c2ccco2)C1,MHQGKTMUIQWGQG-UHFFFAOYSA-N
+rxn:4:174514:222545,CC(C)[Si](Oc1cccc(-c2ccc(C(C)(C)NC(=O)OC(C)(C)C)cc2)c1)(C(C)C)C(C)C,XGEKJKLZLHAFAC-UHFFFAOYSA-N
+rxn:4:174515:224572,CC1CCCN(c2ccc(-c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)c(C#N)c2)C1,YSVIHNFMVXTMNR-UHFFFAOYSA-N
+rxn:4:174518:222898,COC(=O)CNC(=O)c1ccc(-c2cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc2F)cc1,GSSKXNANWDEQPU-UHFFFAOYSA-N
+rxn:4:174528:222468,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc2cc(NC(=O)OC(C)(C)C)ccc2c1,DDUKFWSIPGAWAY-UHFFFAOYSA-N
+rxn:4:174663:223277,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(-c2cncc(-c3ncc[nH]3)c2)cc1,MSDNBOXTPLZWDK-OUYRWIGOSA-N
+rxn:4:174746:223946,CCN(C(=O)OC(C)(C)C)c1ccc(-c2cc(OCC(F)F)cc(C(F)(F)F)c2)c(Cl)c1,VHCRUOGNACHSPH-UHFFFAOYSA-N
+rxn:4:175664:223792,COC(=O)C1CCN(C(=O)c2ccc(-c3cc(C(F)(F)F)cc(F)c3C(=O)OC(C)(C)C)cc2)CC1,BVIOWDUNMZNSBW-UHFFFAOYSA-N
+rxn:4:175718:223568,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(-c3ccc(OCC(F)F)c(C(C)(C)C)c3)cnc21,OJJSQVQMUFXYDO-UHFFFAOYSA-N
+rxn:4:175725:223845,CC(C)COc1ccc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCN(C)CC2)cc1C(C)(F)F,TVDBOEAPOJKBQF-UHFFFAOYSA-N
+rxn:4:175789:223830,CCN1CCN(S(=O)(=O)c2cc(-c3ccc(-c4ccccc4C(=O)OC)c(C(F)(F)F)c3)ccc2C)CC1,BRNIRWKILMIEIX-UHFFFAOYSA-N
+rxn:4:175827:223872,CCN(C(=O)c1cccc(-c2cc(OC3CCCC3)c(F)cc2C(=O)OC)c1)C1CCCCC1,VYUGTSSCSYKMNE-UHFFFAOYSA-N
+rxn:4:175935:223507,CCOC(=O)C1(c2cccc(-c3ccccc3S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)CCCC1,IWLLFSIOCRECNY-UHFFFAOYSA-N
+rxn:4:176014:223898,CC(=O)Oc1c(C(C)C)cc(-c2ccc(N(C(=O)OC(C)(C)C)C(C)C)cc2)cc1C(C)C,LXUKHHMWTYHBNY-UHFFFAOYSA-N
+rxn:4:176106:222524,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC(O)CC2)c(F)c(C(F)(F)F)c1,YUSNCPHXIKYTIL-UHFFFAOYSA-N
+rxn:4:176131:223977,CC(C)(C)OC(=O)c1ccc(C(F)(F)F)cc1-c1cc(SC(C)(C)C)cc(SC(C)(C)C)c1,WKGRSVXNFODSCN-UHFFFAOYSA-N
+rxn:4:176131:224320,Cc1ccc(S(=O)(=O)N2CCCCC2)cc1-c1cc(SC(C)(C)C)cc(SC(C)(C)C)c1,RIGWWJDZSCATCS-UHFFFAOYSA-N
+rxn:4:176207:224061,CCCC1CCC(c2ccc(-c3ccc4c(c3)CC[C@H](CCC(=O)OC)O4)c(F)c2)CC1,HBAISPWJELXAAA-ZSHKSDETSA-N
+rxn:4:176288:222677,CC(C)(C)OC(=O)NCc1cc(F)ccc1-c1ccc(S(=O)(=O)Oc2ccc3c(c2)OC(=Cc2ccccc2F)C3=O)cc1,PHFQQIQEXASXPJ-UHFFFAOYSA-N
+rxn:4:176292:223911,CCOC(=O)C1(c2ccc(-c3ccccc3C=C3Oc4cc(OCc5c(F)c(F)c(F)c(F)c5F)ccc4C3=O)cc2)CCOCC1,BDQUUWNJMUXVTH-UHFFFAOYSA-N
+rxn:4:176348:223559,CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(-c3ccc(OC(=O)C(F)(F)F)cc3)cc21,NDGPVCBNWVMFFT-UHFFFAOYSA-N
+rxn:4:176475:223559,CSc1cccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1OC(F)F,HUEHIKIUWYBWEX-UHFFFAOYSA-N
+rxn:4:176517:224011,CN1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)cc(F)c3C(=O)C(F)(F)F)cc2F)CC1,MCFOMVUHZMYWGZ-UHFFFAOYSA-N
+rxn:4:176618:223559,COC(=O)Cc1cc(F)cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1F,RYDOZKGTGCJWLP-UHFFFAOYSA-N
+rxn:4:176666:223497,COC(=O)c1cc(-c2ccc(C(C)N3CCC(O[Si](C)(C)C(C)(C)C)CC3)cc2)cc(C(F)F)c1,GHECQPRUFFCKQD-UHFFFAOYSA-N
+rxn:4:176717:222447,COC(=O)c1c(-c2c(OC)ccc3c2N=C(NC(=O)OC(C)(C)C)C3)cc(Cl)cc1C(F)(F)F,GQBWQADHOVIHAB-UHFFFAOYSA-N
+rxn:4:176894:223559,COC(=O)c1c(F)ccc(SC)c1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C,LOLSPXBEFCWSPU-UHFFFAOYSA-N
+rxn:4:177014:223559,CC(=O)CCc1ccc(F)c(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c1,VNDPSQYUYGBSJP-UHFFFAOYSA-N
+rxn:4:177150:223559,COc1ccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1CC(C)=O,DTFUQZKTVYKWOF-UHFFFAOYSA-N
+rxn:4:177388:223753,Cc1ccc(-c2ccc(C(F)(F)F)c(OC(C)C)c2)cc1OCCCN1CCN(C)CC1,KYDFPCZZAIPRAQ-UHFFFAOYSA-N
+rxn:4:177834:222426,COC(=O)C1CC(c2ccc(-c3ccc4c(c3)C3(CCN(C(=O)OC(C)(C)C)CC3)C(=O)N4)cc2)C1,SSWIGUHKDMQLRP-UHFFFAOYSA-N
+rxn:4:177836:223811,Cc1cc(OCC2OCCO2)ccc1-c1ccc(CN2CCC3(CC2)OCCO3)c(Cl)c1,IRLMRDWVBABATB-UHFFFAOYSA-N
+rxn:4:177849:223946,CCN(C(=O)OC(C)(C)C)c1ccc(-c2cc(SC(F)(F)F)cc(C(C)(C)C)c2)c(Cl)c1,QBSWYPPFGXOWKP-UHFFFAOYSA-N
+rxn:4:178154:223959,CCN1CCN(C(=O)c2cc(-c3c(F)c(F)c(COC4CCCCO4)c(F)c3F)ccc2Cl)CC1,IIGRNCUIPMJDBW-UHFFFAOYSA-N
+rxn:4:178248:224375,COC(=O)C1(c2ccc(-c3ccc(C(=O)ON4C(=O)CCC4=O)cc3)cc2)CCOCC1,JZLRVLXQUIBQTE-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:4:178381:225901,Cc1nn(C(=O)OC(C)(C)C)cc1-c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C,PLSATRKDUPBDNH-UHFFFAOYSA-N
+rxn:4:178382:222922,CC(C)(C)NS(=O)(=O)c1ccccc1-c1cc(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c1,UYUVYKYDAALYSB-UHFFFAOYSA-N
+rxn:4:178384:225966,Cc1nn(-c2ccnc(F)c2)cc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,JHMJJTLPBYDOEQ-UHFFFAOYSA-N
+rxn:4:178384:228218,Fc1cnc(C2CC2)cc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,UZJUWYRCHQMWCI-UHFFFAOYSA-N
+rxn:4:178384:228841,Cc1cc(Cl)c(F)cc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,OASMHCKIDKMTQB-UHFFFAOYSA-N
+rxn:4:178384:229268,Cc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)sc1Cl,OCEYWBIVQVROEA-UHFFFAOYSA-N
+rxn:4:178588:222884,CC(C)(C)NC(=O)c1cc(F)cc(-c2ccc3c(c2)CCC(O[Si](C)(C)C(C)(C)C)C3)c1,PXPWMXSHTJAEEC-UHFFFAOYSA-N
+rxn:4:178588:224488,CC(C)N(C(=O)c1ccc(-c2ccc3c(c2)CCC(O[Si](C)(C)C(C)(C)C)C3)cc1)C(C)C,WLTCUXLLGHVLQB-UHFFFAOYSA-N
+rxn:4:178589:223503,CC(C)(C)OC(=O)N1CCC(Oc2cc(F)c(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3oc3ccccc34)c(F)c2)CC1,YCLSBQNIGZRTOT-UHFFFAOYSA-N
+rxn:4:178597:229327,Cn1nncc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,CLLXRDFNCPZMAG-UHFFFAOYSA-N
+rxn:4:178672:223536,CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(F)ccc3OC(F)(F)F)cc(F)c2F)CC1,YLSZYIOEJXMBDT-UHFFFAOYSA-N
+rxn:4:178943:223595,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(C(F)F)cc3C(F)(F)F)cc2F)CC1,QITDTRMOBKPSCG-UHFFFAOYSA-N
+rxn:4:179096:223542,CSc1cc(-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCN(C)CC3)c2)cc(C(F)F)c1Cl,IDJFCYFVBQSSLC-UHFFFAOYSA-N
+rxn:4:179474:223522,Cc1ccc(S(=O)(=O)C(F)F)cc1-c1cc(F)cc(N2CCC(O[Si](C)(C)C(C)(C)C)CC2)c1,FFQWSCVHUXCSIP-UHFFFAOYSA-N
+rxn:4:179927:222622,CCC(C)c1cc(-c2c(C(F)(F)F)ccc(F)c2C2OCCO2)cc(C2CCCNC2)n1,JANSQHIPXGDVHL-UHFFFAOYSA-N
+rxn:4:180212:223481,C#Cc1ccc(-c2cccc(-c3ccc(S(=O)(=O)N4CCC(O[Si](C)(C)C(C)(C)C)CC4)cc3F)c2C)cc1,GATMMBARSGEPQF-UHFFFAOYSA-N
+rxn:4:180258:223505,Cc1cc(OC(C)(C)C)ccc1-c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,RRTZVPQQEFKTLV-UHFFFAOYSA-N
+rxn:4:180267:223698,CSc1cc(C(C)(C)C)cc(-c2ccc(OC(F)(F)F)c(S(=O)(=O)N3CCCC3)c2)c1Cl,SRCXFYDOTWTZLD-UHFFFAOYSA-N
+rxn:4:180772:223559,CCC1(CC)CCc2cc(-c3ccc4c(c3)C(C)=CC(C)(C)N4C(=O)OC(C)(C)C)ccc2C1=O,UPNXQQBWLHYLHW-UHFFFAOYSA-N
+rxn:4:181016:223491,CC(C)(C)OC(=O)N1CCN(c2cc(-c3cc(F)c(C(F)(F)F)cc3Cl)cc(C(F)(F)F)c2)CC1,NNMMCYJXYSMVDW-UHFFFAOYSA-N
+rxn:4:182351:223534,CC(C)(C)OC(=O)N1CCC(Oc2cc(-c3ccccc3C=C3COc4ccccc4C3=O)c(F)cn2)CC1,FLAUYMWZAYRNDE-UHFFFAOYSA-N
+rxn:4:182994:223497,CC(c1ccc(-c2cc(F)c3c(c2)CCCO3)cc1)N1CCC(O[Si](C)(C)C(C)(C)C)CC1,RNIUBTTZKOJUFF-UHFFFAOYSA-N
+rxn:4:183265:224101,CC1CCN(CCOc2cccc(-c3ccc4c(c3)C(=O)C3(CCC(F)(F)CC3)C4)c2)CC1,LRVYBDCKUJSQKV-UHFFFAOYSA-N
+rxn:4:183271:222932,COCCNS(=O)(=O)c1ccc(-c2ccc3c(c2)OCCOCCOCCOCCO3)cc1,BYOJAFXLRDQRIN-UHFFFAOYSA-N
+rxn:4:183271:222945,CC(C)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCCOCCOCCOCCO3)cc1F,DGAXLWCZJHAFCN-UHFFFAOYSA-N
+rxn:4:183271:225605,Cc1cnc(OC2CCCC2)c(-c2ccc3c(c2)OCCOCCOCCOCCO3)c1,DULJPODEUNTHAG-UHFFFAOYSA-N
+rxn:4:183274:227733,c1ncc(-c2ncc(-c3ccc4c(c3)OCCOCCOCCOCCOCCOCCOCCO4)cn2)s1,RHUFQVIIYWDPCK-UHFFFAOYSA-N
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+rxn:4:212804:224594,CC(=O)N1CCCCC1c1ccccc1-c1ccnc2c1ccn2CC1CCN(C(=O)OCc2ccccc2)CC1,CKAUOLCURYKVPK-UHFFFAOYSA-N
+rxn:4:212839:227419,CCN1CCN(C(C)c2c(C)c(C(=O)OC(C)C)cc3c(-c4ccc(C5CCC5)nc4F)ccn23)CC1,VSOSNSCJXGTGRA-UHFFFAOYSA-N
+rxn:4:212944:225168,CCOC(=O)N1CCN(c2ncc(C(F)(F)F)cc2-c2ccc(CN3CCOCC3)c(F)c2)CC1,HGKNFPSFVSGWOA-UHFFFAOYSA-N
+rxn:4:212964:225167,CC(C)(C)OC(=O)N1CCC(Oc2cnc(-c3cc(F)cc(C(=O)N4CCCC4)c3)cn2)C1,QURFAJZYIJGBTL-UHFFFAOYSA-N
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+rxn:4:214838:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(N4CCOC(C(=O)N5CCOCC5)C4)c(F)c3)c(F)c2)CC1,ZWUMVTOUKRZXDV-RZWCHVLBSA-N
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+rxn:4:214873:224672,CCN1CCN(c2ccc(-c3cnc(N4CCCC(C(=O)N5CCOCC5)C4)c(F)c3)c(Cl)c2)CC1,HCKZLUFMWAJMQH-UHFFFAOYSA-N
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+rxn:4:222580:204114,O=C(c1ccc(-c2ccc(S(=O)(=O)NC3CC3)c3ccccc23)o1)N1CCCN(C2CCSCC2)CC1,YMOYZLXJPVIVEP-UHFFFAOYSA-N
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+rxn:4:222723:214674,CN(C)C(=O)C1CCN(c2ncccc2-c2cccc(NS(=O)(=O)N3CCOCC3)c2)C1,FWNSWTMDMKLBGG-UHFFFAOYSA-N
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+rxn:4:222723:218884,O=C(c1cncc(-c2cccc(NS(=O)(=O)N3CCOCC3)c2)c1)N1CCCC(COc2ncccn2)C1,AFTDLCDNCBFKOX-UHFFFAOYSA-N
+rxn:4:222802:178382,Cc1ccc(-c2cc(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c2)c(S(=O)(=O)NC(C)(C)C)c1,IIMHTMAMSCGMDA-UHFFFAOYSA-N
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+rxn:4:222900:185079,CC(C)N(C(=O)OC(C)(C)C)c1ccc(-c2csc(CNC(=O)OC(C)(C)C)c2)cc1,BBVKZAFGQNASRR-UHFFFAOYSA-N
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+rxn:4:223071:204099,CCS(=O)(=O)NCc1ccc(-c2ccc(CN3CCOCC3)c(N3CCOCC3)c2)cc1,CGQRQBJDFNFAMN-UHFFFAOYSA-N
+rxn:4:223071:207854,CCS(=O)(=O)NCc1ccc(-c2ccc3c(c2)CCN3C2CCN(C3CCC3)CC2)cc1,PPIHAACBZRHJKS-UHFFFAOYSA-N
+rxn:4:223080:184883,CC(C)NS(=O)(=O)c1ccc(-c2cc(/C=N/S(=O)C(C)(C)C)ccc2OC(F)(F)F)cc1,AHFLHDJAWSQXJD-DHRITJCHSA-N
+rxn:4:223092:213910,CN(C)S(=O)(=O)Nc1cccc(-c2cccnc2OC2CCN(S(=O)(=O)N3CCOCC3)C2)c1,IPOHWQWCAGGXIE-UHFFFAOYSA-N
+rxn:4:223102:185025,CC(C)(C)NS(=O)(=O)c1sccc1-c1ccc(OC2CN(C(=O)OC(C)(C)C)C2)cc1,VWAATDJELQBWHN-UHFFFAOYSA-N
+rxn:4:223102:185163,CC(C)(C)NS(=O)(=O)c1sccc1-c1cc(C2CN(C(=O)OC(C)(C)C)C2)cc(C(F)(F)F)c1,QMJLTYYYOWNYIS-UHFFFAOYSA-N
+rxn:4:223102:187220,CC(C)(C)NS(=O)(=O)c1sccc1-c1cc(C2CN(C(=O)OC(C)(C)C)C2)ccc1F,ZEURPDRXBRFRJF-UHFFFAOYSA-N
+rxn:4:223481:176323,CC(C)(C)c1ccc(-c2cccc(C3(c4ccccc4)c4ccccc4-c4ccc(-c5ccc(S(=O)(=O)N6CCC(O[Si](C)(C)C(C)(C)C)CC6)cc5F)cc43)c2)cc1,CEBRSYAECMBARB-UHFFFAOYSA-N
+rxn:4:223481:194466,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3cccc4c3ccn4Cc3ccccc3F)c(F)c2)CC1,UCBRZXCITVJREJ-UHFFFAOYSA-N
+rxn:4:223481:197272,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3cncc4c(C(F)(F)F)cccc34)c(F)c2)CC1,YSUPHNVTCMYXPT-UHFFFAOYSA-N
+rxn:4:223481:198828,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3ccnc4c(F)cc(F)cc34)c(F)c2)CC1,IEGVROJSYHLIED-UHFFFAOYSA-N
+rxn:4:223521:194304,CC(c1cccc(-c2ccc3c(C(=O)C4CC4)c[nH]c3c2)c1)N1CCN(C(=O)OC(C)(C)C)CC1,NFYFRRQFWZONNQ-UHFFFAOYSA-N
+rxn:4:223570:175772,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(-c3cccc([Si](C)(C)C)c3OS(=O)(=O)C(F)(F)F)c(F)ncc21,RRHNIIYTKDCVCS-UHFFFAOYSA-N
+rxn:4:223570:185112,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(-c3cc(-c4ccc(C(F)(F)F)cc4)n(C(=O)OC(C)(C)C)c3)c(F)ncc21,DOCSPSNWCAJQBX-UHFFFAOYSA-N
+rxn:4:223570:199857,Cc1ccc(Sc2c(C)nn(C(C)(C)C)c2OC(=O)c2cccc(-c3c(F)ncc4c3ccn4[Si](C(C)C)(C(C)C)C(C)C)c2)cc1,FTZOHOJMELYLEX-UHFFFAOYSA-N
+rxn:4:223590:219861,Cc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1-c1cccc(C(=O)N2CC(n3nccn3)C2)c1C,VUVLQDHCHGAGND-UHFFFAOYSA-N
+rxn:4:223761:187970,CC(C)[Si](C(C)C)(C(C)C)n1cc(-c2ccc(C3CCCN3C(=O)OC(C)(C)C)cc2)c2ccccc21,KMTQAYAAVTZSKJ-UHFFFAOYSA-N
+rxn:4:223980:197982,CCN1CCN(S(=O)(=O)c2cccc(-c3ccc4c(c3)CN(c3ccc5c(c3)OCCO5)C(=O)CO4)c2)CC1,NQAQDSFDQYXNAR-UHFFFAOYSA-N
+rxn:5:176860:223008:223058,COC(=O)c1c(-c2cc(C3CCNCC3)ccc2F)ccc(OC)c1-c1cc(F)nc(C2CCCNC2)c1,ALFHGGKSMJRQRB-UHFFFAOYSA-N
+rxn:5:176860:225455:223061,COC(=O)c1c(-c2cc(N3CCCCC3)ccc2C)ccc(OC)c1-c1cc(C2CCNCC2)ncc1F,WCNBILOWNCECAG-UHFFFAOYSA-N
+rxn:5:176871:225874:222960,COC(=O)c1cc(-c2cc(C)cc(C3CCNCC3)c2)c(OC)cc1-c1ccc(F)c(N2CCOCC2)c1,KMNGSYLMCXKVPW-UHFFFAOYSA-N
+rxn:5:177180:225639:223008,CCOC(=O)c1c(C)cc(-c2cccnc2N2CCC(C)CC2)cc1-c1cc(C2CCNCC2)ccc1F,LNZDLRBVDVUDJD-UHFFFAOYSA-N
+rxn:5:177181:223064:225507,COC(=O)C1CCc2cc(-c3cc(C(=O)OC(C)C)ccc3-c3ccc(C4CCNCC4)nc3F)ccc21,TZXRLNLORRCNND-UHFFFAOYSA-N
+rxn:5:177186:223064:226662,CCOC(=O)c1cc(-c2ccc(N3CCN(C)CC3)s2)c(-c2ccc(C3CCNCC3)nc2F)cc1C,IUMIINCJWYXOKU-UHFFFAOYSA-N
+rxn:5:177186:225655:222980,CCOC(=O)c1cc(-c2ccc(CN3CCNCC3)cc2)c(-c2cncc(N3CCC(C)CC3)c2)cc1C,MSYPSQYHOMUBLN-UHFFFAOYSA-N
+rxn:5:177186:225655:223056,CCOC(=O)c1cc(-c2ccc(N3CCC(O)CC3)nc2)c(-c2cncc(N3CCC(C)CC3)c2)cc1C,YWWZGLJGNUCSPL-UHFFFAOYSA-N
+rxn:5:177190:225684:223054,CCS(=O)(=O)Cc1ccc(-c2ccc(C(C)N3CCC(O)C3)s2)c(-c2ccc(C3CCOCC3)nc2C)c1,IQKNDDAPPPQLGC-UHFFFAOYSA-N
+rxn:5:177191:225603:223008,N#CC1(c2cccc(-c3cc(-c4cc(C5CCNCC5)ccc4F)ccc3CC(=O)C3CC3)c2F)CCC1,OHDMHLUUOMCKRL-UHFFFAOYSA-N
+rxn:5:177373:225985:225805,CC(c1ccc(-c2ccc(OCC3OCCO3)c(-c3cccc(N4CCCS4(=O)=O)c3)c2)s1)N1CCOCC1,QCYBRJTWAHDPIB-UHFFFAOYSA-N
+rxn:5:177373:227804:225499,O=[N+]([O-])c1cc(-c2cc(-c3ccc(C4CCCCC4)cc3F)ccc2OCC2OCCO2)c([N+](=O)[O-])s1,KEWQGVFHURWHSG-UHFFFAOYSA-N
+rxn:5:177729:223007:226330,CC(c1ccc(-c2cc(-c3cc(F)cc(C4CCNCC4)c3)ccc2C(=O)OC(C)(C)C)s1)N1CCCC1,OLIRNDKXRTVQAX-UHFFFAOYSA-N
+rxn:5:177729:226060:225453,CC(C)(C)OC(=O)c1ccc(-c2cc(C3CC3)cc(C3CC3)c2)cc1-c1cccc(SC2CCCCC2)c1,QASLCVNEXKFVKF-UHFFFAOYSA-N
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