diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -57536,3 +57536,1614 @@ rxn:5:228989:193972:225633,Cc1cc(-c2c(C)cccc2C)c(S(=O)(=O)N2CCCCCC2)cc1-c1ccc(N2
 rxn:5:229029:193972:225655,Cc1cc(-c2cc(C)c(-c3cncc(N4CCC(C)CC4)c3)cc2S(=O)(=O)N2CCCCCC2)ccc1F,PIZOMLBLQSMSJK-UHFFFAOYSA-N
 rxn:5:229037:193972:225655,Cc1ccc(-c2cc(C)c(-c3cncc(N4CCC(C)CC4)c3)cc2S(=O)(=O)N2CCCCCC2)cc1F,SRVPKELGRTYWCV-UHFFFAOYSA-N
 rxn:5:229045:193972:225639,Cc1cc(F)cc(-c2cc(C)c(-c3cccnc3N3CCC(C)CC3)cc2S(=O)(=O)N2CCCCCC2)c1,OTBKQXISAXNAGQ-UHFFFAOYSA-N
+rxn:4:173331:223812,COCC(Oc1ccc(-c2cc(F)cc(CN3CCC4(CC3)OCCO4)c2)c(F)c1)C(=O)OC,FSOJZUBPFMBOHL-UHFFFAOYSA-N
+rxn:4:173338:222539,COC(=O)C(C(=O)OC)C(=O)c1ccc(-c2ccc3c(c2)CC(NC(=O)OC(C)(C)C)C3)cc1,GGFYGNXZZPICSO-UHFFFAOYSA-N
+rxn:4:173356:224330,COC(=O)C(Cc1ccc(-c2ccc(Cl)c(C(=O)N3CCC(=O)CC3)c2)cc1)C(=O)OC,LTHKUJRGXNCNNL-UHFFFAOYSA-N
+rxn:4:173435:224056,CCC[C@H]1CC[C@H](c2ccc(-c3c(OC)cc(C(=O)OC)cc3OCC3CC3)c(F)c2)CC1,SBSNIVOSYURYCY-KESTWPANSA-N
+rxn:4:173454:223929,CC(C)(C)OC(=O)CC(=O)Cc1cccc(-c2cnc3c(c2)CCN(C(=O)OC(C)(C)C)C3)c1,RJJRQBGTQXOOMB-UHFFFAOYSA-N
+rxn:4:173463:223637,COc1ccc(CC(=O)OCc2ccccc2)cc1-c1ccccc1C1CCCN(C(=O)OC(C)(C)C)C1,RXVGDXSBKVIGQQ-UHFFFAOYSA-N
+rxn:4:173501:224015,CCOc1ccc(-c2cc(S(=O)(=O)N3CCOCC3)c(C)cc2F)cc1S(=O)(=O)Oc1ccc(OC)cc1,ZBMSXOYWRLWWTF-UHFFFAOYSA-N
+rxn:4:173573:224603,CC1(C)COC(CCCCC(=O)c2ccccc2-c2cccc3c2cnn3C2CCCCO2)OC1,RZWLRIDYEUGEFM-UHFFFAOYSA-N
+rxn:4:173573:224690,CC1(C)COC(CCCCC(=O)c2ccccc2-c2ccc(CN3CCC(=O)CC3)cc2F)OC1,QXKTWFXOMBQHRG-UHFFFAOYSA-N
+rxn:4:173579:224406,CCOc1cccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3ccc(F)c(S(=O)(=O)N4CCOCC4)c3)c2)c1,OWUPWEIBQYIIGS-UHFFFAOYSA-N
+rxn:4:173590:225110,CCCCOc1c(-c2ccc(OC(=O)OC(C)(C)C)cc2)cc(C(C)(C)C)cc1C(C)(C)C,SVCFMMBBHIFDJF-UHFFFAOYSA-N
+rxn:4:173593:222940,CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc(COC(=O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc2)c1,QJTQTTFDWKOFIC-UHFFFAOYSA-N
+rxn:4:173613:224420,CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1cc3c(cc1C)C(C)(C)CCC3(C)C)C2=O,RMZMTODPCQTVTJ-UHFFFAOYSA-N
+rxn:4:173613:224936,CCOC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc(CC(=O)OC(C)(C)C)cc1)C2=O,ZXUXJTSXLRAKTB-UHFFFAOYSA-N
+rxn:4:173650:225749,CCOC(=O)C(C)Oc1ccc2c(c1)OC(=Cc1cccc(-c3cc(C(=O)N(C)C)ccc3OC)c1)C2=O,RQOQRMDCRJLVMF-UHFFFAOYSA-N
+rxn:4:173661:223946,CCOC(=O)c1c(C)oc2cc(-c3ccc(N(CC)C(=O)OC(C)(C)C)cc3Cl)c(OC(=O)c3ccccc3C)cc12,VWUNFOPKLBILKR-UHFFFAOYSA-N
+rxn:4:173699:222752,COc1ccccc1C=CC=C1Oc2cc(OCc3ccc(-c4ccc(NC(=O)OC(C)(C)C)cc4C)cc3)ccc2C1=O,RWOCWWWQWZIASP-UHFFFAOYSA-N
+rxn:4:173704:222908,COc1cccc2c(-c3cncc(NC(=O)OC(C)(C)C)c3)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,DDDQRGYPPSKQJE-UHFFFAOYSA-N
+rxn:4:173710:224191,COc1ccc(O[Si](C)(C)C(C)(C)C)cc1-c1ccc(OCC(F)F)cc1OC(F)(F)F,YAJLJZVSFSFVQC-UHFFFAOYSA-N
+rxn:4:173713:224729,COc1nccc(-c2ccc(OCC(F)(F)F)cc2OC(F)(F)F)c1C(=O)OC(C)(C)C,XZTXSIZQYPPUMT-UHFFFAOYSA-N
+rxn:4:173809:224705,CC1CCN(c2ccc(-c3cc(C(F)(F)F)ccc3OC(C(F)(F)F)C(F)(F)F)c(F)c2F)CC1,IRHIXGLPUVOKNG-UHFFFAOYSA-N
+rxn:4:173809:225395,CC(C)(C)c1cc(-c2cc(C(F)(F)F)ccc2OC(C(F)(F)F)C(F)(F)F)cc(C2CC2)c1,JSEXQOTWHTWBFR-UHFFFAOYSA-N
+rxn:4:174052:223593,CCOc1c(OC)cc(C(=O)OC)cc1-c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1,KNNMQJSOAHWZMP-UHFFFAOYSA-N
+rxn:4:174079:224328,COC(=O)c1cc(F)c(OCC2CC2)cc1-c1cccc(S(=O)(=O)N2CCCCC2C)c1,QWQQUAGEHWMZFP-UHFFFAOYSA-N
+rxn:4:174087:223541,CCOC(=O)CCc1cccc(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC3(CC2)OCCO3)c1C,XRTAWDVLBOTNLU-UHFFFAOYSA-N
+rxn:4:174106:224663,CN1CCN(Cc2ccc(-c3ccc(OCC4CCC4)cc3OC(F)(F)F)cc2F)CC1,IROPPSDDZCXCNV-UHFFFAOYSA-N
+rxn:4:174135:223842,CCOC(=O)c1ccc(OC(C)C)c(-c2cc(F)c(F)cc2S(=O)(=O)N2CCC(C)CC2)c1,VOCOALKFKRAGAN-UHFFFAOYSA-N
+rxn:4:174196:224065,COc1ccc(-c2cc(C3CC3)cc(N3CCC(C)CC3)c2)cc1OCCC1OCCO1,TZTMTVSYMWIXKV-UHFFFAOYSA-N
+rxn:4:174244:223602,COC(=O)c1cc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)c(OCc2ccccc2)c(F)c1F,UFIYTQBSAVYDDV-UHFFFAOYSA-N
+rxn:4:174286:223502,CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(-c3ccc(S(=O)(=O)CCC(=O)c4ccc(Cl)cc4)cc3)cc2F)CC1,PRLNTRVWDNUBQU-UHFFFAOYSA-N
+rxn:4:174303:224398,Cc1ccc(OCC(=O)OC(C)(C)C)c(-c2cc(S(=O)(=O)N3CCCC3)c(C)cc2F)c1,LPNVJRWQDCGFCB-UHFFFAOYSA-N
+rxn:4:174406:224893,COC(=O)C1(c2ccc(-c3cc(C(C)(C)C)nc(C(C)(C)C)c3)cc2)CC(OC)(OC)C1,PQDDIOJLBZRDTD-UHFFFAOYSA-N
+rxn:4:174407:224649,COC(=O)C1(c2cccc(-c3cc(F)ccc3OCC3CCCCO3)c2)CC(OC)(OC)C1,ILQCCPMBBCEQPT-UHFFFAOYSA-N
+rxn:4:174428:222725,CCNS(=O)(=O)c1ccc(-c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)c(C(F)(F)F)c1,DKOJVWIWPMPALT-UHFFFAOYSA-N
+rxn:4:174436:225805,CC(c1ccc(-c2cc(CC3(C(=O)OC(C)(C)C)CC3)ccc2Cl)s1)N1CCOCC1,XIUVUJZGAYDCDR-UHFFFAOYSA-N
+rxn:4:174441:224496,CCN1CCN(Cc2cccc(-c3ccc(C)cc3OC3(C(=O)OC(C)(C)C)CC3)c2)CC1,BSWYSJWVVPENKX-UHFFFAOYSA-N
+rxn:4:174483:223683,COc1ccc(-c2cnc(OC3CCN(C(=O)OC(C)(C)C)C3)nc2)cc1CO[Si](C)(C)C(C)(C)C,RAQXJMWPKLIBHT-UHFFFAOYSA-N
+rxn:4:174522:225899,Cc1cc(-c2ccc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc2)n(C(=O)OC(C)(C)C)n1,BGTHZFKSOXEOTE-UHFFFAOYSA-N
+rxn:4:174528:222815,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc(S(=O)(=O)NC(=O)C(C)C)cc1,DTZKQVQSAGXVJN-UHFFFAOYSA-N
+rxn:4:174528:222919,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc(S(=O)(=O)NC(C)(C)C)cc1,IMDOMTNSFDCXRT-UHFFFAOYSA-N
+rxn:4:174575:224566,COC(=O)COc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc(C3(C(=O)OC)CCCC3)cc1)C2=O,KXZMPEXSPNJCIQ-UHFFFAOYSA-N
+rxn:4:174576:223490,COc1cc(-c2ccc(C)c(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2cc(C(=O)OCc3ccccc3)c(=O)oc12,NOVHSPKUWRERRO-UHFFFAOYSA-N
+rxn:4:174649:226113,COc1ccc(-c2ccc(C(=O)CC(C)C)cc2)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,LTXLWAUXANYENH-UHFFFAOYSA-N
+rxn:4:174663:223242,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(-c2ccnc(C3CCNC3)c2)cc1,TYKNURPPFUPSIK-MWXIJASKSA-N
+rxn:4:175095:222716,Cc1ccc(-c2ccc(S(=O)(=O)NC3CCCC3)c(F)c2)cc1OCC(F)(F)C(F)(F)F,UKESUMHWHZYPDS-UHFFFAOYSA-N
+rxn:4:175398:223493,COc1ccc(-c2cc(S(=O)(=O)N3CCN(C(=O)OC(C)(C)C)CC3)ccc2C)cc1OCC(C)C,DPVUYBPAQMGDAS-UHFFFAOYSA-N
+rxn:4:175605:224318,CN1CCN(C(=O)c2ccc(-c3cc(C(=O)OC(C)(C)C)ccc3C(F)(F)F)cc2F)CC1,ZKMFJKWASZNJEI-UHFFFAOYSA-N
+rxn:4:175726:223884,CC(C)COc1cc(-c2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)ccc1C(C)(F)F,GLWKIVOCXRWTPL-UHFFFAOYSA-N
+rxn:4:175908:224426,COc1cc(C2OCCO2)c(-c2cc(C3CCCCC3)cc(C3CC3)c2)c(OC)c1OC,QPCGPCXTLUAECR-UHFFFAOYSA-N
+rxn:4:175988:222717,Cc1cc(-c2c(OCC3CCCCC3)cccc2C(F)F)c(S(=O)(=O)NC(C)(C)C)cc1F,VBHIVODKZFKMJF-UHFFFAOYSA-N
+rxn:4:176050:225050,COc1cc(C2OCCCO2)c(-c2cc(F)cc(N3CCC(C)CC3)c2)c(OC)c1OC,VEMULLLIVRJVEG-UHFFFAOYSA-N
+rxn:4:176269:222637,CC(C)=CCOc1ccc2c(c1)OC(=Cc1ccc(-c3ccc(C(C)NC(=O)OC(C)(C)C)cc3)cc1)C2=O,NFQGGCHXXQFMJD-UHFFFAOYSA-N
+rxn:4:176270:222545,CC(C)=CCOc1ccc2c(c1)OC(=Cc1ccccc1-c1ccc(C(C)(C)NC(=O)OC(C)(C)C)cc1)C2=O,XRZZKSSMRSLNPF-UHFFFAOYSA-N
+rxn:4:176673:223507,CCOC(=O)c1ccc(F)c(-c2ccccc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1F,JCVCHNGOPHJESZ-UHFFFAOYSA-N
+rxn:4:176676:223679,CCN1CCN(S(=O)(=O)c2c(C)cc(-c3cccc(S(=O)(=O)CC(F)F)c3)cc2C)CC1,XPTXFXJSYKVGAM-UHFFFAOYSA-N
+rxn:4:176937:223777,CC(C)(C)OC(=O)N1CCc2c(ccc(-c3cc(OC(F)(F)F)ccc3S(C)(=O)=O)c2F)C1,KOPLPVAEDHZQDT-UHFFFAOYSA-N
+rxn:4:177209:223699,CCOC(=O)c1c(F)cc(C)cc1-c1ccc(S(=O)(=O)N2CCOCC2)cc1C(F)(F)F,IYWAPNJMQKUFQE-UHFFFAOYSA-N
+rxn:4:177684:223997,Cc1cc(-c2ccccc2S(=O)(=O)Oc2c(F)c(F)c(F)c(F)c2F)cc(C)c1S(=O)(=O)N1CCOCC1,VZDOGONXVRONDZ-UHFFFAOYSA-N
+rxn:4:177757:223697,CC(C)(C)OC(=O)c1cc(F)c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2C(F)(F)F)cc1F,DDWNLQYYSCPBGJ-UHFFFAOYSA-N
+rxn:4:178023:223813,COc1ccc(-c2ccc(CN3CCC4(CC3)OCCO4)c(F)c2)c(OC)c1C1OCCO1,PGTGBBWAYJKTFY-UHFFFAOYSA-N
+rxn:4:178025:223815,COc1cc(C2OCCO2)cc(-c2ccc(Cl)c(CN3CCC4(CC3)OCCO4)c2)c1OC,GULHBCLIIZUOMC-UHFFFAOYSA-N
+rxn:4:178076:223505,Cc1cc(-c2ccccc2OC(F)(F)F)ccc1-c1ccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1,AABVLZXLSXGLOB-UHFFFAOYSA-N
+rxn:4:178327:224060,COC(=O)C1(c2ccc(-c3cc(C(C)(C)C)c(OC)c(C(C)(C)C)c3)cc2)CCCCC1,QGPCUIHVIVWEAU-UHFFFAOYSA-N
+rxn:4:178381:222844,CC(C)(C)c1cc(C(C)(C)C)c(-c2cccc(NC(=O)C3CCCC3)c2)c(C(C)(C)C)c1,HWGBMQFLPUSTCW-UHFFFAOYSA-N
+rxn:4:178381:223934,CC(C)(C)OC(=O)n1c(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)cc2ccc(F)cc21,ZHPNMOQHWUAHBJ-UHFFFAOYSA-N
+rxn:4:178384:227242,CCCOc1cccc(F)c1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,FGGBAZIJWYZDDV-UHFFFAOYSA-N
+rxn:4:178384:229095,Cc1nc(F)ccc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,DWHNULZRQGVADP-UHFFFAOYSA-N
+rxn:4:178463:223866,CCOC(=O)C1Cc2c(cccc2-c2ccccc2CN2C(C)(C)CCCC2(C)C)C1=O,VOBIIWOFGQPPDV-UHFFFAOYSA-N
+rxn:4:178516:222465,CCCOc1ccc(-c2cc(C3CCCCC3)nc(C3CCCNC3)c2)c2c1CCCC2,DDKAULVUVBFUNC-UHFFFAOYSA-N
+rxn:4:178594:226464,COc1ccc2c(c1-c1cc(Cl)c(OCC34CC5CC(CC(C5)C3)C4)cc1F)OCCO2,PXWXZFVTWCOAJL-UHFFFAOYSA-N
+rxn:4:178598:225061,COc1cc2c(cc1OC)C1CCCCC1OC2c1cccc(-c2ccc(N3CCC(C)CC3)cc2F)c1,KYHQNACZWSLKPU-UHFFFAOYSA-N
+rxn:4:178945:223595,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3C(F)F)cc2F)CC1,VQVQQKJVXDGFDK-UHFFFAOYSA-N
+rxn:4:180395:223712,COc1ccc(-c2cc(C3CC3)cc(C3CCOC3)c2)cc1C12CC3CC(CC(C3)C1)C2,SQXHYPWPNSIERS-UHFFFAOYSA-N
+rxn:4:180487:223712,COc1ccc(-c2ccc(C3CC3)cc2C2CCOCC2)cc1C12CC3CC(CC(C3)C1)C2,GUIKWHBDQKIZMC-UHFFFAOYSA-N
+rxn:4:180514:223712,COc1ccc(-c2cc(C(C)C)cc(C3CCCC3)c2)cc1C12CC3CC(CC(C3)C1)C2,FXOKOUOREIZSRN-UHFFFAOYSA-N
+rxn:4:180610:223815,O=C1c2ccc(-c3ccc(Cl)c(CN4CCC5(CC4)OCCO5)c3)cc2CC1C(=O)C(F)(F)F,BUJJJBXBCYOGSN-UHFFFAOYSA-N
+rxn:4:180855:223777,CC(C)(C)OC(=O)N1CCc2c(ccc(-c3ccc4c(c3)C3(c5ccccc5-4)c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)c2F)C1,MLHJCGGRDGDLAD-UHFFFAOYSA-N
+rxn:4:180856:223568,CC(C)[Si](C(C)C)(C(C)C)n1ccc2c(Cl)c(-c3cccc4c3-c3ccccc3C43c4cc(C(C)(C)C)ccc4-c4ccc(C(C)(C)C)cc43)cnc21,PVUPRSVJVGOJDF-UHFFFAOYSA-N
+rxn:4:180952:223490,Cc1ccc(-c2cccc(C(F)(F)F)c2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1,WHWNQGDFZFXRGY-UHFFFAOYSA-N
+rxn:4:182345:223900,COc1cc(-c2ccc(CCO[Si](C)(C)C(C)(C)C)c(F)c2)cc2c1OC(=O)CC2(C)C,ZYRCURIMCQLXRO-UHFFFAOYSA-N
+rxn:4:182359:223812,COC1CCC2(CC1)Oc1ccc(-c3cc(F)cc(CN4CCC5(CC4)OCCO5)c3)cc1C2=O,PWLULFPOKLTHNU-UHFFFAOYSA-N
+rxn:4:182372:222651,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(C(=O)NC4CCCCC4)ccc3F)cc1C2=O,QJCMXDSJLJLAHL-RSIILCRJSA-N
+rxn:4:182372:223929,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cnc4c(c3)CCN(C(=O)OC(C)(C)C)C4)cc1C2=O,QRISNWOOTXBWEJ-RSIILCRJSA-N
+rxn:4:182372:224768,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(F)c(C(=O)N4CCCC4)c(F)c3)cc1C2=O,GOFKIYLEIAARSV-KQODVJPSSA-N
+rxn:4:182376:224423,CCC[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)C(=O)[C@@]3(C4)C[C@@H](C)[C@H](OC)[C@@H](C)C3)cc2)CC1,FCYNWGKIMDXTIU-HUNRJYJBSA-N
+rxn:4:182376:225009,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4cc(C)cnc4OC4CCCCC4)cc3C2=O)C[C@@H]1C,HUXRFPZAVMWADZ-QYWINIKXSA-N
+rxn:4:182376:225059,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4ccc(N5CCC(C)CC5)cc4Cl)cc3C2=O)C[C@@H]1C,PODZHAMEVFKLIQ-BFVWLKTBSA-N
+rxn:4:182376:225904,CO[C@H]1[C@H](C)C[C@@]2(Cc3ccc(-c4cc(C(=O)N(C)OC)ccc4F)cc3C2=O)C[C@@H]1C,CGLWXRLLMQWBFU-YVMZNKTPSA-N
+rxn:4:182396:222615,CC(C)Cc1cc(-c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc(C2CCNCC2)c1,MXUZVICQBQWSMR-UHFFFAOYSA-N
+rxn:4:182421:223498,CC(C)(C)OC(=O)N1CCCN(C(=O)c2ccc(-c3cc4ccc5cc(C(C)(C)C)cc6ccc(c3)c4c56)cc2)CC1,DCBKESPCVRLQGY-UHFFFAOYSA-N
+rxn:4:183003:223608,O=S1(=O)CCOc2ccc(-c3ccc(OC(F)(F)F)c(S(=O)(=O)N4CCOCC4)c3)cc21,IXXMLYTUUXAPNG-UHFFFAOYSA-N
+rxn:4:183083:223606,O=C1CCCc2cc(F)cc(-c3ccc(S(=O)(=O)N4CCC5(CC4)OCCO5)c(F)c3)c21,BZQWHADMYJKVDP-UHFFFAOYSA-N
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+rxn:4:221423:222604,COc1ccc(-c2ccccc2CN2CCN(c3ccc(N4CCOCC4)nn3)CC2)cc1S(=O)(=O)NC1CCCC1,SHDMTABNIWXLLV-UHFFFAOYSA-N
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+rxn:4:221572:223678,CC(C)CCn1c(=O)c2c(nc3n2CC(C)CN3c2ccc(-c3cc(C(F)(F)F)cc(OCc4ccccc4)c3F)cc2)n(C)c1=O,WRPMHWLBYJRXEL-UHFFFAOYSA-N
+rxn:4:221604:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3ccc(-n4cnnn4)cc3C(=O)N3CCSCC3)c(F)c2)CC1,NUJMEDHUMBZQKV-HZCBDIJESA-N
+rxn:4:221618:224125,O=C1CN(c2ncc(-c3ccc(CN4CCN(C5CC5)CC4)cc3)cn2)CCN1c1ccnc(C(F)(F)F)c1,SBICMUONFKZTHT-UHFFFAOYSA-N
+rxn:4:221723:224022,O=c1cc2c(nn1CC1CCN(c3ncc(-c4ccc(C56CC7CC(CC(C7)C5)C6)cc4)cn3)CC1)CCC2,DZKHHBQGZGJYAT-UHFFFAOYSA-N
+rxn:4:221727:224196,CCN1CCN(Cc2cc(F)cc(-c3cncc(C(=O)N4CCN(c5cc6c(nn5)CCCC6)CC4)c3)c2)CC1,BUYSISMCRZHLKF-UHFFFAOYSA-N
+rxn:4:221740:222724,CC(=O)Cn1c(=O)c2c(nc3n2CCCN3c2ccc(-c3cnc(N4CCNCC4)c(C(F)(F)F)c3)cc2)n(C)c1=O,GAQXPMWDMLDDHS-UHFFFAOYSA-N
+rxn:4:221787:224286,Cc1cc(C)cc(N2CCCn3c2nc2c3c(=O)n(Cc3ccc(-c4ccc(OCCN5CCOCC5)c(Cl)c4)cc3)c(=O)n2C)c1,JNCVOOBSKCNSIK-UHFFFAOYSA-N
+rxn:4:221832:224391,Cc1cc(S(=O)(=O)N2CCOCC2)ccc1-c1cnc(N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc1,NHFDDKQJMBJYJK-UHFFFAOYSA-N
+rxn:4:221836:223671,CC(C)(C)OC(=O)N1CCN(c2cc(-c3cnc(N4CCCN(C5=NS(=O)(=O)c6ccccc65)CC4)nc3)ccn2)CC1,YSQWYCZLGCWLEB-UHFFFAOYSA-N
+rxn:4:221876:223522,CC(C)(C)[Si](C)(C)OC1CCN(c2cc(F)cc(-c3cc(C4N=NN=N4)ccn3)c2)CC1,IBXVTJZGWSTMGT-UHFFFAOYSA-N
+rxn:4:221933:222657,CN(C(=O)c1cncc(-c2ccc(F)c(C(=O)NC3CCCCC3)c2)c1)C1CN(c2nccnc2C#N)C1,PPTQZJPWIUVLSC-UHFFFAOYSA-N
+rxn:4:221935:222722,N#Cc1nccnc1N1CCCC(COc2ncc(-c3cccc(S(=O)(=O)N4CCC(O)CC4)c3)cn2)C1,MGWOVUKQWNLHEU-UHFFFAOYSA-N
+rxn:4:221951:222389,COc1nccnc1N(C)CC1CCN(c2ncc(-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)cn2)CC1,GNZQEYHKXWUHKT-UHFFFAOYSA-N
+rxn:4:221965:228316,CCOc1ncc(Cl)cc1-c1ccc(C(=O)N2CCN(c3ccc(N4CCN(CC)CC4)nn3)CC2)cc1,NLGHHOJKSCIAOK-UHFFFAOYSA-N
+rxn:4:221994:224367,Cc1cn2c3c(=O)n(Cc4ccc(-c5ccc(OC(F)(F)F)c(OCC(C)C)c5)cc4)c(=O)n(C)c3nc2n1CCN1CCOCC1,OWJBQCGOKUXKAZ-UHFFFAOYSA-N
+rxn:4:222037:223951,CN1CCN(CCOc2ccc(-c3ccc(S(=O)(=O)N4CCN(c5ccc(-n6ccnc6)nn5)CC4)cc3)cc2F)CC1,BIVGOOBXCNDPCI-UHFFFAOYSA-N
+rxn:4:222045:224485,Cc1ccn(-c2ccc(N3CCN(S(=O)(=O)c4cccc(-c5ccn([Si](C(C)C)(C(C)C)C(C)C)c5)c4)CC3)nn2)n1,VJWITXHUNGQRIL-UHFFFAOYSA-N
+rxn:4:222060:223992,Cc1ccc(-c2ccc(S(=O)(=O)N3CCN(c4ccc(-n5nc(C)c(C)c5C)nn4)CC3)cc2)cc1S(=O)(=O)N1CCN(C)CC1,NYXTXVOUDMBYQH-UHFFFAOYSA-N
+rxn:4:222062:223138,Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4ccnc(C5CCNCC5)c4)cc3)CC2)n1,BWUPCFOBVFLOTL-UHFFFAOYSA-N
+rxn:4:222062:228246,CC(=O)c1ccc(Cl)c(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)cc2)c1,QJXPLQJLBGFQQJ-UHFFFAOYSA-N
+rxn:4:222062:228881,CC(=O)c1ncc(-c2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)cc2)cn1,XHSFSAKQPNISMI-UHFFFAOYSA-N
+rxn:4:222071:223830,CCN1CCN(S(=O)(=O)c2cc(-c3cncc(C(=O)N4CC(Oc5cc(C)nc6ncnn56)C4)c3)ccc2C)CC1,CYNDGIKNCDXFIX-UHFFFAOYSA-N
+rxn:4:222083:222703,O=C1C2N=NN(Cc3nc(-c4cccc(-c5ccc(C(F)(F)F)c(C6CCNCC6)c5)c4)no3)C2C(=O)N1c1ccccc1,ADLGVNHFPWBITH-UHFFFAOYSA-N
+rxn:4:222108:222740,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cc(C(C)C)nc(C7CCCNC7)c6)cc5)no4)C3C2=O)cc1F,SCHMGDBOLPTDPH-UHFFFAOYSA-N
+rxn:4:222108:222897,CCCCNS(=O)(=O)c1cccc(-c2ccc(-c3noc(CN4N=NC5C(=O)N(c6ccc(C)c(F)c6)C(=O)C54)n3)cc2)c1,AZOBVNQPYXGTEL-UHFFFAOYSA-N
+rxn:4:222108:224011,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(S(=O)(=O)N7CCN(C)CC7)c(F)c6)cc5)no4)C3C2=O)cc1F,USQPCHVGLQXJMP-UHFFFAOYSA-N
+rxn:4:222147:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCN(c5cc(C(F)(F)F)ncn5)CC4)nc3)ccc2OC)CC1,MNUPNZDLADOYRJ-UHFFFAOYSA-N
+rxn:4:222185:222389,COc1ccccc1N1CCN(c2ncnc3n[nH]c(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)c23)CC1,WZTIRGWJEKRNTM-UHFFFAOYSA-N
+rxn:4:222185:222466,COc1ccccc1N1CCN(c2ncnc3n[nH]c(-c4cc(C5CCCCC5)nc(C5CCNCC5)c4)c23)CC1,CRRKACHPJKLUTG-UHFFFAOYSA-N
+rxn:4:222185:223694,CCN1CCN(S(=O)(=O)c2cc(-c3[nH]nc4ncnc(N5CCN(c6ccccc6OC)CC5)c34)c(F)cc2C)CC1,JEOAGRGVCGBYSN-UHFFFAOYSA-N
+rxn:4:222328:222426,Cc1cc(N2CCN(c3ncc(-c4ccc5c(c4)C4(CCN(C(=O)OC(C)(C)C)CC4)C(=O)N5)cn3)CC2)nc(N(C)C)n1,IPLXTQGHCGRRAJ-UHFFFAOYSA-N
+rxn:4:222331:224915,Cc1cc(N2CCCCC2C)ccc1-c1cnc(N2CCN(c3nccc(N4CCOCC4)n3)CC2)nc1,YKYYGTXJLVEGAU-UHFFFAOYSA-N
+rxn:4:222333:223712,COc1ccc(-c2cnc(N3CCN(c4ccc(N5CCOCC5)nn4)CC3)nc2)cc1C12CC3CC(CC(C3)C1)C2,MIXSVBHYYVJJEE-UHFFFAOYSA-N
+rxn:4:222347:222611,COc1ccc(S(=O)(=O)N2CCNCC2)cc1-c1cncc(C(=O)N2CCCN(c3ccc4nnc(C)n4n3)CC2)c1,SDTYMFCMHOGUGB-UHFFFAOYSA-N
+rxn:4:222347:224008,Cc1nnc2ccc(N3CCCN(C(=O)c4cncc(-c5cc(C(=O)N6CCOCC6)cc([N+](=O)[O-])c5)c4)CC3)nn12,CZYHPAHTPMAGEN-UHFFFAOYSA-N
+rxn:4:222355:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCN(c5ccc6nc(C)cn6n5)CC4)nc3)ccc2OC)CC1,CRLVPHDHYKFXJN-UHFFFAOYSA-N
+rxn:4:222367:222895,CCCCS(=O)(=O)Nc1ccc(-c2cnc(N3CCN(c4ncnc5c4ncn5CC4CCCO4)CC3)nc2)cc1,DHAUXUAHDOYWQQ-UHFFFAOYSA-N
+rxn:4:222378:223753,CCn1cnc2c(N3CCN(c4ncc(-c5ccc(C)c(OCCCN6CCN(C)CC6)c5)cn4)CC3)ncnc21,DBKYOEFHOBVYGB-UHFFFAOYSA-N
+rxn:4:222380:222633,CCn1cnc2c(N3CC4CN(c5ncc(-c6ccc(C(=O)NCCN7CCCC7)cc6)cn5)CC4C3)ncnc21,PHYABRRWORBXSA-UHFFFAOYSA-N
+rxn:4:222380:224325,CCn1cnc2c(N3CC4CN(c5ncc(-c6ccc(C7=CCN(S(C)(=O)=O)CC7)cc6)cn5)CC4C3)ncnc21,SNZFEWPMXXDAMX-UHFFFAOYSA-N
+rxn:4:222389:197991,CC1CCN(C2CCCc3cc(-c4cc(C5CCNCC5)nc(C5CCNCC5)c4)ccc32)CC1,VCYJITOAUPNEJY-UHFFFAOYSA-N
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