diff --git "a/B1WC68_molecules.csv" "b/B1WC68_molecules.csv"
--- "a/B1WC68_molecules.csv"
+++ "b/B1WC68_molecules.csv"
@@ -83317,3 +83317,2288 @@ rxn:5:228708:193869:225454,Cc1cc(-c2cncnc2C2CC2)c(S(=O)(=O)N2CCCCC2)cc1-c1ccc(C2
 rxn:5:228732:193972:226794,Cc1cc(-c2cccc(C#N)c2F)c(S(=O)(=O)N2CCCCCC2)cc1-c1cnc(N2CCSCC2)nc1,OBOKZCRCADFVAD-UHFFFAOYSA-N
 rxn:5:228740:193972:226794,Cc1cc(-c2ccc(C#N)cc2F)c(S(=O)(=O)N2CCCCCC2)cc1-c1cnc(N2CCSCC2)nc1,NJBDKRWDSDEWAF-UHFFFAOYSA-N
 rxn:5:229205:193972:225849,CCc1csc(-c2cc(C)c(-c3cnc(N4CCCCC4)cc3F)cc2S(=O)(=O)N2CCCCCC2)c1,QOMYBQBYJQYDFA-UHFFFAOYSA-N
+rxn:4:173308:223894,COC(=O)c1ccc(-c2cccc(OCCCN3CCN(C)CC3)c2)c(OCCC(F)(F)F)c1,WXUUTMQHRKSAHM-UHFFFAOYSA-N
+rxn:4:173329:224400,CCOC(=O)CC(=O)Cc1cc(F)ccc1-c1ccc(N2CCOCC2)c(C(F)(F)F)c1,BEUZZAAWMYQKLC-UHFFFAOYSA-N
+rxn:4:173336:224246,COCCOc1cc(-c2ccc(C(=O)N3CCC(C)CC3)c(F)c2)cc(F)c1C(=O)OC,UCSTZZBDAZGFCW-UHFFFAOYSA-N
+rxn:4:173352:222598,COC(=O)CCCS(=O)(=O)c1ccc(-c2cc(C)c(S(=O)(=O)NC3CCCC3)c(C)c2)cc1,RLLLPSGRYDTDGM-UHFFFAOYSA-N
+rxn:4:173395:223534,CCOCc1cc(C(=O)OCC)ccc1-c1cc(OC2CCN(C(=O)OC(C)(C)C)CC2)ncc1F,MREWFNBQVZCCJU-UHFFFAOYSA-N
+rxn:4:173413:223929,CCOC(=O)C(Cc1ccc(-c2cnc3c(c2)CCN(C(=O)OC(C)(C)C)C3)cc1)C(C)=O,QJPVIUQSRMDQDP-UHFFFAOYSA-N
+rxn:4:173455:222754,COc1ccc(C(=O)NC(C)(C)C)c(-c2ccccc2CC(=O)CC(=O)OC(C)(C)C)c1,DUHQWDJRSYYGSR-UHFFFAOYSA-N
+rxn:4:173480:222583,COC(=O)c1cc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cc(OC(=O)c2ccccc2)c1OC,QOPYCGKRTCXBIU-UHFFFAOYSA-N
+rxn:4:173510:225380,CC(C)(C)OC(=O)c1cc(OCC2CC2)ccc1-c1ccc(C(F)(F)F)cc1C(F)(F)F,YLXVDWDPCJCJHN-UHFFFAOYSA-N
+rxn:4:173550:225191,CC(C)(C)OC(=O)c1cc(-c2cnc(OC3CCCCC3)cc2F)cc(-c2ccccc2OC(F)(F)F)c1,XHERKRHPKXILOP-UHFFFAOYSA-N
+rxn:4:173593:222935,CN(C)S(=O)(=O)NCc1ccc(-c2ccc(COC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)cc1,WRXXNKULGIGBIX-UHFFFAOYSA-N
+rxn:4:173596:224883,COc1ccc(OC)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc(C(C)N2CCCCC2)cc1,OMPZNHJRARRNBZ-UHFFFAOYSA-N
+rxn:4:173612:225271,CCOC(=O)COc1ccc2c(c1)OC(=Cc1cccc(-c3cc(OC)c(OC)cc3C(=O)OC)c1)C2=O,QVXLMEONZCIZPO-UHFFFAOYSA-N
+rxn:4:173636:222907,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3ccncc3NC(=O)OC(C)(C)C)ccc1OC)C2=O,YPXWWFPCVWZFNP-UHFFFAOYSA-N
+rxn:4:173654:222540,CC(C)OC(=O)COc1ccc2c(c1)OC(=Cc1cccc(-c3cccc(C(=O)NCCN4CCCCC4)c3)c1)C2=O,SSWJGAUBCIJHKW-UHFFFAOYSA-N
+rxn:4:173710:222611,COc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1ccc(OCC(F)F)cc1OC(F)(F)F,PCYVFVCXZYMDMH-UHFFFAOYSA-N
+rxn:4:173723:222718,Cc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc1,SCJRLVMSJICZEL-UHFFFAOYSA-N
+rxn:4:173723:223830,CCN1CCN(S(=O)(=O)c2cc(-c3ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc3)ccc2C)CC1,MOHLRIGEJSIXFJ-UHFFFAOYSA-N
+rxn:4:173723:223893,CCN1CCN(CCOc2cccc(-c3ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc3)c2)CC1,LCQQTJKDOXPULI-UHFFFAOYSA-N
+rxn:4:173723:224120,Cc1cc(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)ccc1CO[Si](C)(C)C(C)(C)C,ZZTGVKPBNSVXQB-UHFFFAOYSA-N
+rxn:4:173723:224189,COc1cc(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)ccc1O[Si](C)(C)C(C)(C)C,XAJTZRNJAFCEMP-UHFFFAOYSA-N
+rxn:4:173723:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)cc(F)c1F,MDYGTUUEGRXAEV-UHFFFAOYSA-N
+rxn:4:173723:224409,O=C(COS(=O)(=O)C(F)(F)F)c1ccc(-c2cc(OCC(F)(F)F)cc(C(F)(F)F)c2)cc1,CRQYMZWFMOKZLE-UHFFFAOYSA-N
+rxn:4:173763:223490,COC(=O)C(=O)CC(=O)c1ccc(-c2ccc(C)c(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1,ALPJOAKBSYMRSQ-UHFFFAOYSA-N
+rxn:4:173763:223901,COC(=O)C(=O)CC(=O)c1ccc(-c2ccc(OCCN3CCC(C)CC3)c(Cl)c2)cc1,SMKRKSYKGYTTCI-UHFFFAOYSA-N
+rxn:4:173763:223946,CCN(C(=O)OC(C)(C)C)c1ccc(-c2ccc(C(=O)CC(=O)C(=O)OC)cc2)c(Cl)c1,UUQLBRMZYZKPGL-UHFFFAOYSA-N
+rxn:4:173787:224252,COC(=O)c1cc(F)c(OCC(F)F)cc1-c1ccc(C(=O)N2CCCC(C)C2)c(F)c1,YWOJIKCSWONFJB-UHFFFAOYSA-N
+rxn:4:173802:222546,O=S(=O)(OC(c1ccc(-c2ccc(OCCNC3CCCCC3)c(F)c2)cc1)C(F)(F)F)C(F)(F)F,OIKIBXVLQGYTRW-UHFFFAOYSA-N
+rxn:4:173802:222607,CS(=O)(=O)N1CCC(Nc2ccc(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)cc2)CC1,GKFWEDHCQKQSLD-UHFFFAOYSA-N
+rxn:4:173802:222633,O=C(NCCN1CCCC1)c1ccc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cc1,XFPHXTNOCGAJBA-UHFFFAOYSA-N
+rxn:4:173802:222874,CC(C)(C)NC(=O)c1cc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)ccc1Cl,FOYPKKOJTDGVJH-UHFFFAOYSA-N
+rxn:4:173802:222951,CC(=O)Nc1cc(C(F)(F)F)c(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cn1,XLCWZPQGXJGHBE-UHFFFAOYSA-N
+rxn:4:173802:223492,Cc1cc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)ccc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1,RLBDJZRVQODJQF-UHFFFAOYSA-N
+rxn:4:173802:223549,CC(C)c1cccc(C(C)C)c1OCc1ccc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cc1,BZGUYBSINBYGLS-UHFFFAOYSA-N
+rxn:4:173802:223768,CC(C)(C)OC(=O)n1cc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)c2ccc(C#N)cc21,ZLEIUNYLKIZOCL-UHFFFAOYSA-N
+rxn:4:173802:224361,CCN(CC)S(=O)(=O)c1cc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)ccc1OC,YENMYZLATCBCNE-UHFFFAOYSA-N
+rxn:4:173802:224685,O=C1CCN(C(=O)c2cccc(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)c2)CC1,NPNLNLJJVNVZCK-UHFFFAOYSA-N
+rxn:4:173802:224751,O=C(c1cc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)ccc1F)N1CCOCC1,UZZOAWXZHFAGTG-UHFFFAOYSA-N
+rxn:4:173802:224769,O=S(=O)(OC(c1ccc(-c2ccc(N3CCCC3)cc2C(F)(F)F)cc1)C(F)(F)F)C(F)(F)F,OPFPPVYLRVEWAP-UHFFFAOYSA-N
+rxn:4:173802:224774,O=S(=O)(OC(c1ccc(-c2ccc(N3CCCC3)c(C(F)(F)F)c2)cc1)C(F)(F)F)C(F)(F)F,GNESNXNJMBRGOA-UHFFFAOYSA-N
+rxn:4:173802:224847,CC(C)(C)c1ccc(C(C)(C)C)c(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)c1,GQUYPPMDBZYWBA-UHFFFAOYSA-N
+rxn:4:173802:225008,COC1CCN(c2ccc(-c3ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc3)cc2)CC1,QDHCRQMRULPYBN-UHFFFAOYSA-N
+rxn:4:173802:225351,COC(=O)c1c(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cccc1C(F)(F)F,WGAWERVVZUANSN-UHFFFAOYSA-N
+rxn:4:173802:225734,CCCCOc1cc(-c2ccc(C(OS(=O)(=O)C(F)(F)F)C(F)(F)F)cc2)cc(Cl)c1F,HPHAGSKYRYKFFH-UHFFFAOYSA-N
+rxn:4:173911:222539,COC(=O)Cc1ccc(C(=O)OC)cc1-c1ccc2c(c1)CC(NC(=O)OC(C)(C)C)C2,BAZPOSVYXSEINH-UHFFFAOYSA-N
+rxn:4:173921:222545,COC(=O)C(C(=O)OC)c1cccc(-c2ccc(C(C)(C)NC(=O)OC(C)(C)C)cc2)c1,TXNJMQYBZITOIX-UHFFFAOYSA-N
+rxn:4:174193:222684,CC(C)(C)OC(=O)CC(=O)c1ccc(-c2ccc(OCCN3CCNCC3)c(Cl)c2)cc1,UWYCMQNENCSNQS-UHFFFAOYSA-N
+rxn:4:174196:222628,COc1ccc(-c2cc(C3CCC3)nc(C3CCCNC3)c2)cc1OCCC1OCCO1,OSSXVXHFLSIXEU-UHFFFAOYSA-N
+rxn:4:174371:223895,CCN1CCN(CCOc2ccc(-c3ccc(S(=O)(=O)c4cccc(C(F)(F)F)c4)c(C(=O)OC)c3)cc2)CC1,YNUXHWVOWFAELA-UHFFFAOYSA-N
+rxn:4:174401:223753,COC(=O)c1cc(-c2ccc(C)c(OCCCN3CCN(C)CC3)c2)ccc1S(=O)(=O)c1ccc(OC)cc1,QMYCMPYRGFDZJF-UHFFFAOYSA-N
+rxn:4:174406:225199,COC(=O)C1(c2ccc(-c3cc(F)c(OC4CCCC4)c(F)c3)cc2)CC(OC)(OC)C1,BXRQGBFKJLSFOS-UHFFFAOYSA-N
+rxn:4:174499:222639,COc1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc([C@H](C)NC(=O)OC(C)(C)C)cc3)c2)c(F)c1,NCWYUQWXLGOEML-IBGZPJMESA-N
+rxn:4:174522:222823,CC(C)[Si](C#Cc1ccc(-c2ccc(S(=O)(=O)NC(C)(C)C)cc2F)cc1)(C(C)C)C(C)C,PJORZQXMQHBTAY-UHFFFAOYSA-N
+rxn:4:174528:223881,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1cc2ccc(C)cc2n1C(=O)OC(C)(C)C,LCXXHGODFYRENO-UHFFFAOYSA-N
+rxn:4:174647:226844,COC(=O)C1=C(C(=O)OC)C2(OC1c1ccc(-c3ccnc(C(=O)C(F)(F)F)c3)cc1)C(=O)c1ccccc1C2=O,ZYOAZEUGKJFJOG-UHFFFAOYSA-N
+rxn:4:174649:223036,COc1ccc(-c2ccc(NC(=O)C(C)(C)C)nc2)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,SOJJVDPEEWOVMB-UHFFFAOYSA-N
+rxn:4:174656:222539,CC(C)[Si](C#Cc1cccc2cccc(-c3ccc4c(c3)CC(NC(=O)OC(C)(C)C)C4)c12)(C(C)C)C(C)C,FVORDUJISJAIOD-UHFFFAOYSA-N
+rxn:4:175207:223499,CCOc1cc(C(F)(F)F)c(-c2ccc(Cl)c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1OC,JIFSCQXUEUVDHZ-UHFFFAOYSA-N
+rxn:4:175992:222624,COc1cc(-c2cc(CC(C)C)nc(C3CCNCC3)c2)cc(C2OCCO2)c1OC(C)C,GABAXFNQZNSOQR-UHFFFAOYSA-N
+rxn:4:176018:222466,COc1cc(-c2cc(C3CCCCC3)nc(C3CCNCC3)c2)c(F)cc1OCC1CCCCC1,RWBQTDSWHYARBJ-UHFFFAOYSA-N
+rxn:4:176018:222774,COc1cc(-c2ccc(F)c(CN3CCC(O)CC3)c2)c(F)cc1OCC1CCCCC1,NTMIVFIHQSQUDT-UHFFFAOYSA-N
+rxn:4:176182:223789,COC(=O)c1cc(O[Si](C)(C)C(C)(C)C)cc(-c2ccccc2-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1,FFPPUWQAVRQPHN-UHFFFAOYSA-N
+rxn:4:176270:224677,CC(C)=CCOc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc(Cl)c(C(=O)N3CCCCC3)c1)C2=O,OWSWQHHLSQZYLH-UHFFFAOYSA-N
+rxn:4:176316:223869,CCOc1ccc(-c2ccc(OCC(F)(F)F)c(C3C4CC5CC(C4)CC3C5)c2)cc1OCc1ccccc1,OUYKGVHNXMHADE-UHFFFAOYSA-N
+rxn:4:176322:229090,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2csc(C(C)=O)c2)C(C)(C)CC1(CC)CC,BOCLOIIGICYFJG-UHFFFAOYSA-N
+rxn:4:176451:222684,O=S(=O)(Oc1cc(-c2ccc(OCCN3CCNCC3)c(Cl)c2)c(F)cc1Cl)C(F)(F)F,MVWXJDMLEWZHHL-UHFFFAOYSA-N
+rxn:4:176939:222604,COc1ccc(-c2ccc(OC(F)(F)C(F)(F)F)cc2C)cc1S(=O)(=O)NC1CCCC1,LIXUODSHVKSZSJ-UHFFFAOYSA-N
+rxn:4:177889:223497,COC(=O)c1cc(-c2ccccc2)ccc1-c1ccc(C(C)N2CCC(O[Si](C)(C)C(C)(C)C)CC2)cc1,YIFVDIXUDUONBY-UHFFFAOYSA-N
+rxn:4:177951:223574,COc1ccc(-c2cccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)c(C(C)C)c1OC,MWUDZUKUOYCDMT-UHFFFAOYSA-N
+rxn:4:177978:222538,COC(=O)C1(C)OC1(C)c1cccc(-c2cc(C3CCCC3)nc(C3CCNCC3)c2)c1,CHKLFNWPGNVHHC-UHFFFAOYSA-N
+rxn:4:178330:224853,COC(=O)C1(c2ccc(-c3ccc(C4CCC(C)(C)CC4)cc3)cc2)CC2(C1)OCCO2,AAYYPXSDUBPOCE-UHFFFAOYSA-N
+rxn:4:178384:228637,Cc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(C)cc1F,CMZFPMGENPAQBL-UHFFFAOYSA-N
+rxn:4:178529:223669,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cc(OC(=O)C(C)(C)C)cc4ccccc34)cn2)CC1,YTXSHYCZVCGUKF-UHFFFAOYSA-N
+rxn:4:178594:226123,COCc1ccc(-c2cc(Cl)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)cc1C1CC1,SMCACEDWJFUFNT-UHFFFAOYSA-N
+rxn:4:178597:222927,Cc1nc(N2CCCCC2O)ncc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,XOHANNTYUUZEGI-UHFFFAOYSA-N
+rxn:4:178597:224862,CC(C)Oc1ccc2ccccc2c1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,JOCBIFOHESCUFF-UHFFFAOYSA-N
+rxn:4:178597:228258,COc1c(F)ccc(C)c1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,FGNFPDLEPHTTNC-UHFFFAOYSA-N
+rxn:4:178776:223650,CC(C)(C)OC(=O)N1CCN(c2ccccc2-c2c(Cl)ccc(C(=O)C(F)(F)F)c2F)CC1,HPTAHKYQWXFJNL-UHFFFAOYSA-N
+rxn:4:179526:223500,COC(C)c1cccc(-c2ccc(F)c(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)c1,KWCLWORMUXFVOO-UHFFFAOYSA-N
+rxn:4:180205:222389,Fc1cc(-c2cc(C3CCNCC3)nc(C3CCNCC3)c2)ccc1OC1CCOCC1,JFLKCQRNBDKLMT-UHFFFAOYSA-N
+rxn:4:180728:223559,CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(-c3ccc4c(c3)CCC4OC(C)C)cc21,RNOSODUYYLLZNP-UHFFFAOYSA-N
+rxn:4:180792:224845,CCOC1CCC2(CC1)Cc1ccc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc1C2=O,GUWOOLKOAMPBBM-UHFFFAOYSA-N
+rxn:4:180855:223648,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)cc2)CC1,JWFNLTMVXWDUFJ-UHFFFAOYSA-N
+rxn:4:182354:223755,COc1ccc(-c2ccc(OCCCN3CCC(C)CC3)c(F)c2)c2c1OC1(CCCC1)C2,WLHQJCGNUJLGIW-UHFFFAOYSA-N
+rxn:4:182359:224669,COC1CCC2(CC1)Oc1ccc(-c3ccc(CN4CCN(C)CC4)cc3F)cc1C2=O,AAMSDAPVSCTHGC-UHFFFAOYSA-N
+rxn:4:182372:222701,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(C4CCCNC4)cc(C(F)(F)F)c3)cc1C2=O,UMAGUKGXVJQGFO-VSFRUXQXSA-N
+rxn:4:182372:224624,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)ccc3C(=O)OCC(C)(C)C)cc1C2=O,APOTZGPMDOWWLA-DXKIZBQOSA-N
+rxn:4:182376:223917,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4cc(F)cc(C(=O)N(C)C5CCCCC5)c4)cc3C2=O)C[C@@H]1C,FDLKRNVMVDJSEE-YJUKRBCESA-N
+rxn:4:182376:225466,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4ccc(N5CCCCC5C)cc4)cc3C2=O)C[C@@H]1C,ZQDSDMVWQKRYHN-CTECAUNBSA-N
+rxn:4:183118:223525,Cc1c(-c2cccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)ccc2c1C(=O)CCO2,ZYHATEFXMDMZCV-UHFFFAOYSA-N
+rxn:4:183273:222649,O=C(Nc1ccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)cc1)Oc1ccccc1,DZODXJRFMUFHTL-UHFFFAOYSA-N
+rxn:4:183273:222862,CCCCNC(=O)c1ccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)cc1F,CFXSKOMVDUQNEN-UHFFFAOYSA-N
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+rxn:4:183273:222917,O=C(Nc1nccs1)c1ccc(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCO3)cc1,YLOHWKSNHIHLHI-UHFFFAOYSA-N
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+rxn:4:221190:223753,Cc1ccc(-c2ccc(C(=O)N3CCN(c4ccc(-c5noc(C6CC6)n5)cn4)CC3)o2)cc1OCCCN1CCN(C)CC1,RLNRLRGHTPHTPG-UHFFFAOYSA-N
+rxn:4:221193:227480,CCCOc1nccc(-c2cnc(OCC3CCCN(C(=O)N4CCN(C)CC4)C3)nc2)c1Cl,OJJWQUUYNJXUSC-UHFFFAOYSA-N
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+rxn:4:221195:222583,O=C(NCCN1CCOCC1)c1ccc(-c2ccc(C(=O)N3CCC(Cn4nc(-n5cccn5)ccc4=O)CC3)cc2)cc1,SMZABEOHCLDSHH-UHFFFAOYSA-N
+rxn:4:221204:222424,CN(C)c1cccc2c(S(=O)(=O)Nc3cccc(-c4ccc(CCN5CCN(c6nccc(N7CCOCC7)n6)CC5)cc4)c3)cccc12,PIQWCEWGEVUFNS-UHFFFAOYSA-N
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+rxn:4:221205:224683,O=C(c1cc(F)cc(-c2ccc(CCN3CCN(c4ccnc(N5CCOCC5)n4)CC3)cc2)c1)N1CCCCC1,NVXUPJZFZPKEOS-UHFFFAOYSA-N
+rxn:4:221207:222510,Cc1ccc(NC(=O)c2cc(F)cc(-c3ccc(CCN4CCN(c5nc(C)cc(N6CCOCC6)n5)CC4)cc3)c2)c(Cl)c1,HYCVURANHCOTOM-UHFFFAOYSA-N
+rxn:4:221207:223288,CNS(=O)(=O)c1cccc(-c2ccc(CCN3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)c1,QZCJUHJFPPTEIS-UHFFFAOYSA-N
+rxn:4:221207:223661,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4cc(C(=O)OCc5ccccc5)cc([N+](=O)[O-])c4)cc3)CC2)n1,RZRXIEPYBSTVMC-UHFFFAOYSA-N
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+rxn:4:221207:224366,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4ccc(OC(F)(F)F)c(OCC5CC5)c4)cc3)CC2)n1,TZDTWCOXZMCRJH-UHFFFAOYSA-N
+rxn:4:221207:224811,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4ccc(N5CCOCC5)c([N+](=O)[O-])c4)cc3)CC2)n1,FLHDPJPXXHBSKZ-UHFFFAOYSA-N
+rxn:4:221207:225368,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4ccc5c(c4)OC(F)(F)C(F)(F)O5)cc3)CC2)n1,VOFUFOPPWNHPLB-UHFFFAOYSA-N
+rxn:4:221207:225370,COC(=O)c1cc(-c2ccc(CCN3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)cc(C(F)(F)F)n1,FFNOIVJVKWRGQA-UHFFFAOYSA-N
+rxn:4:221207:226034,COc1c(Cl)cc(-c2ccc(CCN3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)cc1C(F)(F)F,ANYBAMHDPIDHEN-UHFFFAOYSA-N
+rxn:4:221207:226190,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4ccc(C5CCCC5)cc4F)cc3)CC2)n1,FTYMWJMAHDWVCN-UHFFFAOYSA-N
+rxn:4:221207:226733,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4ccc(S(=O)(=O)N(C)C)cc4)cc3)CC2)n1,GKPGDVSMUIXXLE-UHFFFAOYSA-N
+rxn:4:221207:226868,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4ccc(OC(F)(F)F)c(Cl)c4)cc3)CC2)n1,OLUXDHWZCOHYIJ-UHFFFAOYSA-N
+rxn:4:221207:227055,COc1ccc(-c2ccc(CCN3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)cc1C1CC1,WRPATYCEDAPVAP-UHFFFAOYSA-N
+rxn:4:221207:227102,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4cc(C(C)(C)C)ccc4F)cc3)CC2)n1,VYIMAKHWYMDTTP-UHFFFAOYSA-N
+rxn:4:221207:227298,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4cc(F)ccc4CN(C)C)cc3)CC2)n1,UGYAMOAUDHXUAW-UHFFFAOYSA-N
+rxn:4:221207:227387,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4ccnc(N5CCCC5)c4)cc3)CC2)n1,HMNHUPDBWKZEDW-UHFFFAOYSA-N
+rxn:4:221207:227662,Cc1ccc(-c2ccc(CCN3CCN(c4nc(C)cc(N5CCOCC5)n4)CC3)cc2)c(C(F)(F)F)c1,JKMMLMKNNCRJLO-UHFFFAOYSA-N
+rxn:4:221209:223004,Cc1nc(N2CCOCC2)cc(N2CCN(CCc3ccc(-c4ccc(C5CCNCC5)c(F)c4)cc3)CC2)n1,OLBRIJUYSBJUBY-UHFFFAOYSA-N
+rxn:4:221209:223098,CC(=O)NS(=O)(=O)c1ccc(-c2ccc(CCN3CCN(c4cc(N5CCOCC5)nc(C)n4)CC3)cc2)cc1,LMEFBXDYEWCVIV-UHFFFAOYSA-N
+rxn:4:221209:224077,Cc1nc(N2CCOCC2)cc(N2CCN(CCc3ccc(-c4cn([Si](C)(C)C(C)(C)C)c5ccccc45)cc3)CC2)n1,RGZIHPNTARFBMB-UHFFFAOYSA-N
+rxn:4:221209:225849,Cc1nc(N2CCOCC2)cc(N2CCN(CCc3ccc(-c4cnc(N5CCCCC5)cc4F)cc3)CC2)n1,DJWQEYIRHZNRSF-UHFFFAOYSA-N
+rxn:4:221209:226146,Cc1nc(N2CCOCC2)cc(N2CCN(CCc3ccc(-c4ccc(SC5CCCC5)cc4)cc3)CC2)n1,AATYVROZNPXUCC-UHFFFAOYSA-N
+rxn:4:221209:226240,COC(=O)CCc1ccc(-c2ccc(CCN3CCN(c4cc(N5CCOCC5)nc(C)n4)CC3)cc2)cc1,KIFIWXSDCJZKRQ-UHFFFAOYSA-N
+rxn:4:221209:226516,CCc1cc(-c2ccc(CCN3CCN(c4cc(N5CCOCC5)nc(C)n4)CC3)cc2)cc(C(=O)OC)n1,SQSJAQZLKUCJHZ-UHFFFAOYSA-N
+rxn:4:221209:226720,COC(=O)c1cc(-c2ccc(CCN3CCN(c4cc(N5CCOCC5)nc(C)n4)CC3)cc2)c(OC)cn1,JEMBVXRZZBUOIX-UHFFFAOYSA-N
+rxn:4:221209:226984,CCCOCc1ccc(-c2ccc(CCN3CCN(c4cc(N5CCOCC5)nc(C)n4)CC3)cc2)cc1,VNPKFKPDIXNKPS-UHFFFAOYSA-N
+rxn:4:221209:227116,Cc1nc(N2CCOCC2)cc(N2CCN(CCc3ccc(-c4cc(C5CC5)cc(Cl)c4C)cc3)CC2)n1,KUPFFIFXTGMRDX-UHFFFAOYSA-N
+rxn:4:221209:227691,COc1cc(-c2ccc(CCN3CCN(c4cc(N5CCOCC5)nc(C)n4)CC3)cc2)ccc1[N+](=O)[O-],ODMUVHGBMPZMFJ-UHFFFAOYSA-N
+rxn:4:221230:224285,N#Cc1cc2c(nc1N1CCCC(COc3ncc(-c4ccc(OCCN5CCOCC5)cc4F)cn3)C1)CCC2,CJDMXVZCCOWFOZ-UHFFFAOYSA-N
+rxn:4:221249:222887,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc(C(=O)N6CCNCC6)c5)cnn4c3)cc2)CC1,XBZQIKZQSZTXIF-UHFFFAOYSA-N
+rxn:4:221272:223094,CCCCCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(-c3ccc([N+](=O)[O-])c(NC(C)=O)c3)cc2)n(C)c1=O,LTBUDNHOLICDBA-UHFFFAOYSA-N
+rxn:4:221272:225984,CCCCCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(-c3cnc(Cl)c(N4CCOCC4)c3)cc2)n(C)c1=O,RRBSAIIEQKMENE-UHFFFAOYSA-N
+rxn:4:221321:223895,CCN1CCN(CCOc2ccc(-c3ccc(-c4nnnn4CC(=O)N4CCOCC4)cc3)cc2)CC1,DEABDCOPMGIKRP-UHFFFAOYSA-N
+rxn:4:221375:223895,CCN1CCN(CCOc2ccc(-c3cnc(OCC4CCCN(c5cc(=O)n(C)cn5)C4)nc3)cc2)CC1,CNTBKKKFKRQCHU-UHFFFAOYSA-N
+rxn:4:221380:226474,CN(C)CCOc1cncc(-c2cncc(C(=O)N3CCC(n4nc(C(F)(F)F)n(C)c4=O)CC3)c2)c1,AUZRJZMVQNIOMJ-UHFFFAOYSA-N
+rxn:4:221381:224584,Cc1nc(N2CCN(C(=O)c3cncc(-c4cccc(C(=O)N5CCC(C)CC5)c4)c3)CC2)cc(C(F)(F)F)n1,VNSRLLVVFQASQZ-UHFFFAOYSA-N
+rxn:4:221406:222540,CN(C)c1cc(N2CCN(Cc3cccc(-c4cccc(C(=O)NCCN5CCCCC5)c4)c3)CC2)ncn1,FPUZFMROUNKQQB-UHFFFAOYSA-N
+rxn:4:221413:225893,COCCOc1c(Cl)ccc(-c2ccc(C(=O)N3CCN(c4cc(N5CCOCC5)ncn4)CC3)o2)c1F,WEWFDNJITYLHMQ-UHFFFAOYSA-N
+rxn:4:221415:222633,Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(C(=O)NCCN5CCCC5)cc4)cc3)CC2)n1,CFJBIHQWEBYFLT-UHFFFAOYSA-N
+rxn:4:221416:225723,CN(C)CCOc1ccc(-c2ccc(C(=O)N3CCN(c4ccc(N5CCCCC5)nn4)CC3)o2)cc1Cl,BUCUSMBCUUSLQV-UHFFFAOYSA-N
+rxn:4:221417:223523,CCN1CCN(S(=O)(=O)c2ccc(-c3ccc(C(=O)N4CCC(n5nc(-n6nc(C)cc6C)ccc5=O)CC4)o3)c3ccccc23)CC1,QFBRKZBJAIPURZ-UHFFFAOYSA-N
+rxn:4:221435:226844,O=C(c1cccc(-c2ccnc(C(=O)C(F)(F)F)c2)c1)N1CCN(c2ccc(N3CCCCC3)nn2)CC1,RVEPFCGXYVPZHI-UHFFFAOYSA-N
+rxn:4:221438:222684,CC1CCCCN1c1ccc(N2CCN(C(=O)c3ccc(-c4ccc(OCCN5CCNCC5)c(Cl)c4)o3)CC2)nn1,IXDPXTLEHHCXQS-UHFFFAOYSA-N
+rxn:4:221447:222628,Cc1cc(N2CCN(Cc3ccc(-c4cc(C5CCC5)nc(C5CCCNC5)c4)cc3)CC2)nc(N2CCOCC2)n1,JUARXGLSVXZCGE-UHFFFAOYSA-N
+rxn:4:221447:222708,Cc1cc(N2CCN(Cc3ccc(-c4ccc(S(=O)(=O)NC(=O)CC(C)C)cc4)cc3)CC2)nc(N2CCOCC2)n1,HZFGHAXSZOEBCO-UHFFFAOYSA-N
+rxn:4:221447:224976,Cc1cc(N2CCN(Cc3ccc(-c4cccc(N5CCCCC5)c4C#N)cc3)CC2)nc(N2CCOCC2)n1,LPLPAUFGFDYJOO-UHFFFAOYSA-N
+rxn:4:221447:226522,CCOC(=O)c1cc(-c2ccc(CN3CCN(c4cc(C)nc(N5CCOCC5)n4)CC3)cc2)ccc1F,BVYBVIXPCAADJQ-UHFFFAOYSA-N
+rxn:4:221449:223076,Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cccc(S(=O)(=O)NC5CC5)c4)cc3)CC2)n1,SPRIARWNQNINEW-UHFFFAOYSA-N
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+rxn:4:222102:224953,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(OCC7CCCCC7)nc6)cc5)no4)C3C2=O)cc1,AOJUILVDWXDOCE-UHFFFAOYSA-N
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+rxn:4:222102:225202,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(C7CCC7)cc(C(F)(F)F)c6)cc5)no4)C3C2=O)cc1,DJOBSXWDMIAPQX-UHFFFAOYSA-N
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+rxn:4:222102:225387,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc([N+](=O)[O-])cc(C(F)(F)F)c6F)cc5)no4)C3C2=O)cc1,ORYSTEVZRGLYSW-UHFFFAOYSA-N
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+rxn:4:222108:224575,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(N7CCC(C)CC7)cc6C#N)cc5)no4)C3C2=O)cc1F,LFOVNZHSLGSNGG-UHFFFAOYSA-N
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+rxn:4:222108:225158,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(C(=O)N7CCSCC7)cc6)cc5)no4)C3C2=O)cc1F,JVFIUWQQXJBUMX-UHFFFAOYSA-N
+rxn:4:222108:225312,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cnc(N7CCCN(C)CC7)nc6)cc5)no4)C3C2=O)cc1F,IFTLQUZXVUDQMA-UHFFFAOYSA-N
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+rxn:4:222120:222796,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(S(=O)(=O)NC(C)(C)C)ccc6C)cc5)no4)C3C2=O)cc1C,UFPPMUXBEJUWEB-UHFFFAOYSA-N
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+rxn:4:222120:223008,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(C7CCNCC7)ccc6F)cc5)no4)C3C2=O)cc1C,MVTGPVAPUFLMCQ-UHFFFAOYSA-N
+rxn:4:222120:223811,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(CN7CCC8(CC7)OCCO8)c(Cl)c6)cc5)no4)C3C2=O)cc1C,ZGIALLKKNUWRCG-UHFFFAOYSA-N
+rxn:4:222120:224703,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(C7CCCC7)cc(C(F)(F)F)c6)cc5)no4)C3C2=O)cc1C,VECMNFQWPSYTMJ-UHFFFAOYSA-N
+rxn:4:222120:224976,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cccc(N7CCCCC7)c6C#N)cc5)no4)C3C2=O)cc1C,UHGGOUAREMUQNH-UHFFFAOYSA-N
+rxn:4:222120:225170,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(F)ccc6CN6CCOCC6)cc5)no4)C3C2=O)cc1C,BWVPGNBHWSRABG-UHFFFAOYSA-N
+rxn:4:222120:225333,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(COCC(F)(F)F)c(F)c6)cc5)no4)C3C2=O)cc1C,MWYLSVLYTAYOFA-UHFFFAOYSA-N
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+rxn:4:222193:225306,COc1cc(F)c([Si](C)(C)C)c(F)c1-c1ccc2c(C(=O)N3Cc4cnc(N5CCOCC5)nc4C3)n(C)nc2c1,FHTHFLVCIGHXPR-UHFFFAOYSA-N
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+rxn:4:222275:222684,COc1ccc(-n2nnc3c(N4CCN(C(=O)c5ccc(-c6ccc(OCCN7CCNCC7)c(Cl)c6)o5)CC4)ncnc32)cc1,XBTUJLPUFVSVCR-UHFFFAOYSA-N
+rxn:4:222304:223895,CCN1CCN(CCOc2ccc(-c3cnc(OCC4CCCN(c5nccn6c(C)nnc56)C4)nc3)cc2)CC1,BXQGYACKPWZJKJ-UHFFFAOYSA-N
+rxn:4:222318:222583,Cc1ccc(-n2nnc3c(N4CCN(C(=O)c5cccc(-c6ccc(C(=O)NCCN7CCOCC7)cc6)c5)CC4)ncnc32)cc1,QOZVGOZFEUHABJ-UHFFFAOYSA-N
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+rxn:4:222380:223948,CCn1cnc2c(N3CC4CN(c5ncc(-c6cc(C(=O)OC)cc(C(=O)OC(C)(C)C)c6)cn5)CC4C3)ncnc21,VVCDRHWBPHNLTM-UHFFFAOYSA-N
+rxn:4:222380:224063,CCn1cnc2c(N3CC4CN(c5ncc(-c6cc(C7CC7)cc(N7CCCC(C)C7)c6)cn5)CC4C3)ncnc21,SNHJDYTVYRCKOD-UHFFFAOYSA-N
+rxn:4:222380:224267,CCn1cnc2c(N3CC4CN(c5ncc(-c6cccc(N7CCC8(CC7)OCCO8)c6)cn5)CC4C3)ncnc21,QTUSCQQAGQZSAF-UHFFFAOYSA-N
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+rxn:4:222393:186629,CCCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1-c1cccc(C(=O)N[C@H]2CC[C@H](O)CC2)c1,NXEOPZDMIFZGNW-IYARVYRRSA-N
+rxn:4:222402:187669,CCCNC(=O)Nc1ccc(-c2ccc(C3(C)CCCN(C(=O)OC(C)(C)C)C3)cc2)cc1,JEVZNGZFEZGBMN-UHFFFAOYSA-N
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+rxn:4:222513:187307,COc1ccc(S(=O)(=O)NC2CCCCC2)cc1-c1cc([N+](=O)[O-])c(C)cc1OCC1CCCCC1,YPTXAZLRBRSAGB-UHFFFAOYSA-N
+rxn:4:222542:186629,CCCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1-c1ccc(C)c(OCCCN2CCNCC2)c1,HYZPNUUAHBTWGD-UHFFFAOYSA-N
+rxn:4:222581:183928,CC(C)NS(=O)(=O)c1ccc(-c2ccc(C(C)N(C(=O)OC(C)(C)C)C3CC3)cc2)c2ccccc12,MOYRDPLBSJJXLK-UHFFFAOYSA-N
+rxn:4:222602:175163,CC(=O)C(Sc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(C)(C)C)cc1)C(C)=O,HBBCIMKRHHJIIR-UHFFFAOYSA-N
+rxn:4:222623:187191,CCCS(=O)(=O)N1CCCC1c1ccc(-c2cc(C(C)CC)nc(C3CCNCC3)c2)cc1,FUHIEMAYVKPWBN-UHFFFAOYSA-N
+rxn:4:222623:215262,CCC(C)c1cc(-c2ccc3c(c2)C2CC(c4ccco4)=NN2C(c2cccc([N+](=O)[O-])c2)O3)cc(C2CCNCC2)n1,FJWBOJXOULMTQZ-UHFFFAOYSA-N
+rxn:4:222682:174009,COC(=O)C(C(C)=O)C(=O)c1ccc(-c2cccc(OC)c2NC(=O)OC(C)(C)C)cc1,LBTSHOLEGJSCMO-UHFFFAOYSA-N
+rxn:4:222751:194697,Cc1ccc(-c2ccc3c(c2)C(=NS(=O)C(C)(C)C)CCC3)cc1NC(=O)OC(C)(C)C,YHLGWZYZFSRKCZ-UHFFFAOYSA-N
+rxn:4:222820:219242,CC(C)(C)NS(=O)(=O)c1ccc(-c2cnnn2C2CN(C(=O)OC(C)(C)C)C2)cc1F,GRVVIPLYCBNYTE-UHFFFAOYSA-N
+rxn:4:222950:215989,CONS(=O)(=O)c1cc(-c2ccc(N3CCC(N4CCN(C)CC4)CC3)cc2)ccc1OC,ZNMHFSOBVKMFBL-UHFFFAOYSA-N
+rxn:4:222960:178594,Cc1cc(-c2cc(Cl)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)cc(C2CCNCC2)c1,XXOMMGXRTIVUDS-UHFFFAOYSA-N
+rxn:4:222981:218710,CCN1CCN(CC(=O)N2N=C(c3ccc(-c4ccnc(NC5CCCCC5)c4)cc3)CC2c2ccc(C)cc2)C(=O)C1=O,WPSQGALSTRYUPS-UHFFFAOYSA-N
+rxn:4:223002:218710,CCN1CCN(CC(=O)N2N=C(c3ccc(-c4ccc(C5CCNCC5)cc4F)cc3)CC2c2ccc(C)cc2)C(=O)C1=O,FEZHIHBQCSKTMH-UHFFFAOYSA-N
+rxn:4:223080:204752,CC(C)NS(=O)(=O)c1ccc(-c2ccc(C(=O)N=C3SC4CS(=O)(=O)CC4N3c3ccccc3)cc2)cc1,WZRQFVKHZZUWAA-UHFFFAOYSA-N
+rxn:4:223080:219687,CC(C)NS(=O)(=O)c1ccc(-c2ccc3nnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3c2)cc1,UDVDGXFFOVMEPE-UHFFFAOYSA-N
+rxn:4:223082:185354,CNS(=O)(=O)c1c(C)cc(-c2ccccc2C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)cc1C,QXXWYHZJMJKXDH-UHFFFAOYSA-N
+rxn:4:223091:214835,CC(C)(C)OC(=O)Nc1ncc(-c2cc(Cl)cnc2N2CCOC(C(=O)N3CCOCC3)C2)s1,CSCMNGIXHUFTKL-UHFFFAOYSA-N
+rxn:4:223093:187491,CC1CN(C(=O)COc2ccc(-c3cncc(NS(=O)(=O)C(C)C)c3)cc2)CC(C)(C)O1,AYHCSDICIXADPZ-UHFFFAOYSA-N
+rxn:4:223490:215628,Cc1ccc(-c2cnc(-c3cnc(C4CC4)nc3)s2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1,GFMMRMJLFDWCFW-UHFFFAOYSA-N
+rxn:4:223520:194524,CC(c1ccc(-c2ccc3ccn(C(=O)C(C)(C)C)c3c2)cc1)N1CCN(C(=O)OC(C)(C)C)CC1,JDTIUSVBDBHOMC-UHFFFAOYSA-N
+rxn:4:223540:176555,COc1ccc(S(=O)(=O)N2CCC3(CC2)OCCO3)cc1-c1ccccc1CCS(=O)(=O)[O-],BIZDIRIEZUJCSH-UHFFFAOYSA-M
+rxn:4:223581:175704,COC(=O)CC1CC(c2cccc(-c3cc4cccc(C(=O)OC)c4n3C(=O)OC(C)(C)C)c2)C1,KIUZLBXNMKSBLC-UHFFFAOYSA-N
+rxn:4:223840:219698,COc1ccc(N2CCn3c2nn(Cc2ccc(-c4ccc(OC)c(S(=O)(=O)N5CCN(C)CC5)c4)cc2)c(=O)c3=O)cc1,QSGLFWBIZIFCPJ-UHFFFAOYSA-N
+rxn:4:223980:206451,CCN1CCN(S(=O)(=O)c2cccc(-c3cnc(N4CCC(C(F)F)C4)c(F)c3)c2)CC1,DAOQENCQFKTOMP-UHFFFAOYSA-N
+rxn:4:223980:206981,CCN1CCN(S(=O)(=O)c2cccc(-c3cnc(N4CCC(C(F)(F)F)CC4)c(C)c3)c2)CC1,DPDSFRBPUIFYMX-UHFFFAOYSA-N
+rxn:5:177185:223063:225507,COC(=O)C1CCc2cc(-c3ccc(-c4cc(F)nc(C5CCNCC5)c4)cc3C(=O)OC(C)C)ccc21,RFRYTNQVCZMWFG-UHFFFAOYSA-N
+rxn:5:177185:225976:226583,CC(C)OC(=O)c1cc(-c2ccnc(N3CCOCC3)c2F)ccc1-c1ccc(CN2CCOCC2)s1,DLNCQMXOIVHSLZ-UHFFFAOYSA-N
+rxn:5:177185:225982:225632,CC(C)OC(=O)c1cc(-c2cnc(N3CCOCC3)cc2F)ccc1-c1cccc(N2CCN(C)CC2)c1,IBCQNSPTHRGLKS-UHFFFAOYSA-N
+rxn:5:177185:226661:222996,CC(C)OC(=O)c1cc(-c2cc(N3CCN(C)CC3)cs2)ccc1-c1ccc(F)cc1C1CCCNC1,LBUJUUSLPLHPCJ-UHFFFAOYSA-N
+rxn:5:177186:226661:223006,CCOC(=O)c1cc(-c2ccc(F)c(C3CCNCC3)c2)c(-c2cc(N3CCN(C)CC3)cs2)cc1C,WKIVPDIWRDNMDM-UHFFFAOYSA-N
+rxn:5:177190:223054:226186,CCS(=O)(=O)Cc1ccc(-c2ccccc2C2CCOCC2)c(-c2ccc(C(C)N3CCC(O)C3)s2)c1,GEPTVVDLVJIIJS-UHFFFAOYSA-N
+rxn:5:177190:225805:227449,CCS(=O)(=O)Cc1ccc(-c2ccc(C3CCOCC3)s2)c(-c2ccc(C(C)N3CCOCC3)s2)c1,PQFKABSMSNAMOR-UHFFFAOYSA-N
+rxn:5:177191:222996:225602,N#CC1(c2ccc(F)c(-c3ccc(CC(=O)C4CC4)c(-c4ccc(F)cc4C4CCCNC4)c3)c2)CCC1,ZFRSCXZQNHEIOC-UHFFFAOYSA-N
+rxn:5:177191:225440:223008,N#CC1(c2ccc(-c3cc(-c4cc(C5CCNCC5)ccc4F)ccc3CC(=O)C3CC3)cc2)CCCC1,CWERDOCMRGCCPQ-UHFFFAOYSA-N
+rxn:5:177373:227803:225784,CN(C)S(=O)(=O)n1nccc1-c1cc(-c2ccc(CN3CCOCC3)nc2)ccc1OCC1OCCO1,YQZPFISHLRLNFG-UHFFFAOYSA-N
+rxn:5:177373:227804:225834,O=[N+]([O-])c1cc(-c2cc(-c3cc(N4CCCCC4)ncc3F)ccc2OCC2OCCO2)c([N+](=O)[O-])s1,PWVHPFZQSURAFP-UHFFFAOYSA-N
+rxn:5:177729:223132:225638,CC1CCN(c2ccc(-c3cc(-c4cccc(N5CCNCC5)c4)ccc3C(=O)OC(C)(C)C)cn2)CC1,PPCRTZBRTXTLHB-UHFFFAOYSA-N
+rxn:5:177729:225636:223131,CC1CCN(c2cc(-c3ccc(C(=O)OC(C)(C)C)c(-c4ccc(N5CCNCC5)cc4)c3)ccn2)CC1,RGSQRXKMXOBITJ-UHFFFAOYSA-N
+rxn:5:177731:223054:226649,CC(c1ccc(-c2cc(-c3cccnc3N3CCOCC3)ccc2C(=O)OC(C)(C)C)s1)N1CCC(O)C1,YBYANCNHJLTJAE-UHFFFAOYSA-N
+rxn:5:177731:225833:223056,CC(C)(C)OC(=O)c1ccc(-c2ccc(N3CCC(O)CC3)nc2)cc1-c1ccnc(N2CCCCC2)c1F,SQMPACGTFIBLDB-UHFFFAOYSA-N
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