diff --git "a/Q9BY41_molecules.csv" "b/Q9BY41_molecules.csv"
--- "a/Q9BY41_molecules.csv"
+++ "b/Q9BY41_molecules.csv"
@@ -75924,3 +75924,1420 @@ rxn:5:228707:178295:227076,CCC(C)c1ccc(F)c(-c2ccc(-c3cnn(C(C)(C)C)c3)c(C3(C(=O)O
 rxn:5:228721:178295:223269,COC(=O)C1(c2cc(-c3ccc(NC(C)=O)c(F)c3)ccc2-c2ccnn2C(C)(C)C)CCC(=O)CC1,BPRPCDZYMQMYOF-UHFFFAOYSA-N
 rxn:5:228762:178295:226771,CCn1cc(-c2ccc(-c3cc(F)c(F)cc3C(=O)OC)cc2C2(C(=O)OC)CCC(=O)CC2)ccc1=O,KBLOUHDVANHMGK-UHFFFAOYSA-N
 rxn:5:228789:178295:226579,COC(=O)C1(c2cc(-c3cc(F)cc(C(=O)N(C)C)c3)ccc2-c2ccc(F)cc2OC)CCC(=O)CC1,RVVJMIZCVZRPRE-UHFFFAOYSA-N
+rxn:4:173413:222545,CCOC(=O)C(Cc1ccc(-c2ccc(C(C)(C)NC(=O)OC(C)(C)C)cc2)cc1)C(C)=O,VVZIHGJJBBREEW-UHFFFAOYSA-N
+rxn:4:173435:224423,CCC[C@H]1CC[C@H](c2ccc(-c3c(OC)cc(C(=O)OC)cc3OCC3CC3)cc2)CC1,IQXRFAHFBCEQHU-XUTJKUGGSA-N
+rxn:4:173451:224355,CC(C)(C)OC(=O)c1cc(OCC(F)(F)F)ccc1-c1ccc(N2CCC3(CC2)OCCO3)nc1,MNIZCOPQNNXBHY-UHFFFAOYSA-N
+rxn:4:173508:222946,COc1cc(-c2cnc(N3CCCCC3O)nc2Cl)ccc1OCCOC1CCCCO1,XIZRMSXVBGKXHT-UHFFFAOYSA-N
+rxn:4:173573:224645,COc1cc(C(=O)N2CCCC2)ccc1-c1ccccc1C(=O)CCCCC1OCC(C)(C)CO1,RTESYPDXSLLOFX-UHFFFAOYSA-N
+rxn:4:173635:222389,COC(=O)COc1ccc2c(=O)c(Oc3ccccc3-c3cc(C4CCNCC4)nc(C4CCNCC4)c3)c(C)oc2c1,GCUSEUURBNKPHB-UHFFFAOYSA-N
+rxn:4:173636:223035,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3cccnc3NC(=O)C(C)(C)C)ccc1OC)C2=O,LZDLHAUNCWNMGA-UHFFFAOYSA-N
+rxn:4:173636:225619,COC(=O)COc1ccc2c(c1)OC(=Cc1cc(-c3ccc(Cl)cc3OC3CCCC3)ccc1OC)C2=O,LELJCNPIZRUUKT-UHFFFAOYSA-N
+rxn:4:173643:224752,COC(=O)c1c(C)oc2cc(-c3ccc(S(=O)(=O)N4CCCC4)cc3C)c(OCC(=O)C(C)(C)C)cc12,YYDNMVMYHSAZND-UHFFFAOYSA-N
+rxn:4:173776:222439,CCOC(=O)c1cc(OC(F)(F)F)cc(-c2ccc(S(=O)(=O)NC3CCCCC3)cc2C(F)(F)F)c1,GAOUXRRGBQMKIO-UHFFFAOYSA-N
+rxn:4:173811:222911,COC(=O)c1cc(NC(C)=O)cc(-c2ccc(OC(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c2)c1,HVHYFFCGIIGNHL-UHFFFAOYSA-N
+rxn:4:173841:223640,CCOC(=O)C(=O)Cc1ccc(-c2cc(F)cc3c2C(=O)C2C(C)(C)C2(OCC)C3=O)cc1,NTKOYNWFPNPSPY-UHFFFAOYSA-N
+rxn:4:173881:223559,CC(=O)CCCSc1ccccc1-c1ccc2c(c1)C(C)=CC(C)(C)N2C(=O)OC(C)(C)C,MLXALGRTWNJNQX-UHFFFAOYSA-N
+rxn:4:173923:223580,COC(=O)CCS(=O)(=O)c1cccc(-c2cc3cc(C(=O)OC)ccc3n2C(=O)OC(C)(C)C)c1,DAOPQMZFKKENPW-UHFFFAOYSA-N
+rxn:4:174037:222465,CCOC(OCC)c1ccc(F)cc1-c1cc(C2CCCCC2)nc(C2CCCNC2)c1,NVWNVXXZMJHJOH-UHFFFAOYSA-N
+rxn:4:174161:224249,COC(=O)c1cc(F)c(OCC(C)C)cc1-c1cc(C(=O)N2CCCC(C)C2)ccc1F,NVNCYCJPSDKACP-UHFFFAOYSA-N
+rxn:4:174196:223695,COc1ccc(-c2cccc(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)cc1OCCC1OCCO1,KMLFDYHKHZMYGB-UHFFFAOYSA-N
+rxn:4:174406:224459,COC(=O)C1(c2ccc(-c3ccc(N4CCCC4)c(C(C)(C)C)c3)cc2)CC(OC)(OC)C1,PSLZOHOKVYWCIO-UHFFFAOYSA-N
+rxn:4:174407:224867,COC(=O)C1(c2cccc(-c3ccc(OCC4CCCCC4)cc3)c2)CC(OC)(OC)C1,UBFTXNOBQGBOCN-UHFFFAOYSA-N
+rxn:4:174407:225175,COC(=O)C1(c2cccc(-c3ccc(F)c(CN4CCOCC4)c3)c2)CC(OC)(OC)C1,FJFKCDJVVDZEQD-UHFFFAOYSA-N
+rxn:4:174436:223542,CN1CCN(S(=O)(=O)c2cc(-c3cc(CC4(C(=O)OC(C)(C)C)CC4)ccc3Cl)ccc2OC(F)(F)F)CC1,XVCJCCGZVCWNPM-UHFFFAOYSA-N
+rxn:4:174502:224848,CC[C@H]1CC[C@H](c2ccc(-c3cc(C(C)(OC)OC)cc(C(C)(C)C)c3OC)cc2)CC1,KSRQTSONCFXPSP-MEMLXQNLSA-N
+rxn:4:174520:223947,CCN(C(=O)OC(C)(C)C)c1ccc(-c2cc(C(=O)OC(C)(C)C)cc(-c3cccc(S(C)(=O)=O)c3)c2)c(F)c1,QFZOORLJPGNSQZ-UHFFFAOYSA-N
+rxn:4:174524:226560,CCOc1cc(F)c(-c2cccc(C=Cc3cc(OC)c(C4OCCO4)cc3C(F)(F)F)c2C)cc1OC,ZBHLWLTXKXLMCG-UHFFFAOYSA-N
+rxn:4:174525:222468,CCCOc1c(-c2ccc3cc(NC(=O)OC(C)(C)C)ccc3c2)cc(C(C)(C)C)cc1C(C)(C)C,JZLXZDKURNJFBP-UHFFFAOYSA-N
+rxn:4:174528:223882,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1cc2c(C)cccc2n1C(=O)OC(C)(C)C,IZQUVLPVRANFQV-UHFFFAOYSA-N
+rxn:4:174568:223827,CCN1CCN(c2ccc(C(F)(F)F)cc2-c2cc3oc(C)c(C(=O)OC)c3cc2OC(=O)C(C)C)CC1,YFDVJQAXLGKEDA-UHFFFAOYSA-N
+rxn:4:174643:223536,COc1ccccc1C=C1Oc2cc(OS(=O)(=O)c3ccc(-c4cc(F)c(F)c(N5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3)ccc2C1=O,CTVCIGOVIOPHNX-UHFFFAOYSA-N
+rxn:4:174644:222537,COc1ccc(C=C2Oc3cc(OS(=O)(=O)c4ccc(-c5cc(C6CCCC6)nc(C6CCCNC6)c5)cc4)ccc3C2=O)cc1,DKOHYUNGRBMXHH-UHFFFAOYSA-N
+rxn:4:174647:223841,COC(=O)C1=C(C(=O)OC)C2(OC1c1ccc(-c3cc(S(=O)(=O)N4CCN(C)CC4)c(C)cc3F)cc1)C(=O)c1ccccc1C2=O,ZUWWSOCDDTYMHR-UHFFFAOYSA-N
+rxn:4:174649:223730,COc1ccc(-c2ccc(COc3cc(C)ccc3C(C)C)cc2)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,CGKRYANIHVUIPD-UHFFFAOYSA-N
+rxn:4:174649:224271,COc1ccc(-c2cc3cccnc3n2C(=O)OC(C)(C)C)cc1C=C1Oc2cc(OC(=O)C(C)(C)C)ccc2C1=O,YOMFKNCCYCSAQG-UHFFFAOYSA-N
+rxn:4:174656:223738,CC(C)[Si](C#Cc1cccc2cccc(-c3ccc4cc(O[Si](C)(C)C(C)(C)C)ccc4c3)c12)(C(C)C)C(C)C,JHFZBMPLHPHJPI-UHFFFAOYSA-N
+rxn:4:174657:223068,COc1ccc(-c2ccc3[nH]c(C(F)(F)F)cc3c2)cc1C=C1Oc2cc(OC(=O)C3CCCCC3)ccc2C1=O,WWZJKEYBTMHJLG-UHFFFAOYSA-N
+rxn:4:175200:223792,COC(=O)C1CCN(C(=O)c2ccc(-c3ccc(OC(C)C)cc3OC(F)(F)F)cc2)CC1,QRHYVEHPBUZJDP-UHFFFAOYSA-N
+rxn:4:175349:222543,CC(C)COc1ccc(C(F)(F)F)cc1-c1ccc(C2(NC(=O)OC(C)(C)C)CC2)cc1,CNAWJKALLHQMSF-UHFFFAOYSA-N
+rxn:4:175353:223828,CCN1CCN(c2cc(-c3ccc(OC(C)C)c(F)c3C(=O)OC)cc(C(F)(F)F)c2)CC1,DIASCSPTDPPPNU-UHFFFAOYSA-N
+rxn:4:175702:223888,COC(=O)C(C)(C)c1ccc(OC)cc1-c1ccc2c(c1)N(C(=O)OC(C)(C)C)CCC2,YBHJNUHGCSAQJE-UHFFFAOYSA-N
+rxn:4:175816:224326,COC(=O)c1cc(OC2CCCC2)cc(-c2ccc(S(=O)(=O)N3CCCCC3)c(C)c2)c1,CDEWUGJJTDJFQN-UHFFFAOYSA-N
+rxn:4:175988:223983,CCN1CCN(S(=O)(=O)c2ccccc2-c2c(OCC3CCCCC3)cccc2C(F)F)CC1,LZGBVWAMBCCFOG-UHFFFAOYSA-N
+rxn:4:176018:224667,COc1cc(-c2ccc(Cl)c(CN3CCN(C)CC3)c2)c(F)cc1OCC1CCCCC1,HNVIVZDFJHNLMS-UHFFFAOYSA-N
+rxn:4:176050:225000,COc1cc(C2OCCCO2)c(-c2ccc(CN3CCCCC3)c(F)c2)c(OC)c1OC,JWYMYTADOVGHKV-UHFFFAOYSA-N
+rxn:4:176106:223786,CN1CCN(CCCOc2ccc(-c3cc(O[Si](C)(C)C(C)(C)C)cc(C(F)(F)F)c3F)cc2Cl)CC1,RXJICKKJPSXHFD-UHFFFAOYSA-N
+rxn:4:176141:223934,CC(C)(C)OC(=O)n1c(-c2ccc(C(C)(F)F)c(OCC3CCCCC3)c2)cc2ccc(F)cc21,ZZWOYTPZFISYDG-UHFFFAOYSA-N
+rxn:4:176237:223530,CC(=O)COc1ccc2c(c1)OC(=Cc1ccc(-c3cc(F)ccc3CN3CCN(C(=O)OC(C)(C)C)CC3)cc1)C2=O,KPEHMYICXSTWQN-UHFFFAOYSA-N
+rxn:4:176322:224895,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2ccc(-c3ccc(OC)cc3)cc2)C(C)(C)CC1(CC)CC,VGQXDLGTAYRWEB-UHFFFAOYSA-N
+rxn:4:176699:223660,COC(=O)c1ccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)s2)c(C(F)(F)F)c1,BRNMWARBZNJTFL-UHFFFAOYSA-N
+rxn:4:176940:223489,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3cc(OC(F)(F)F)cc(S(C)(=O)=O)c3)cc2)CC1,FRECOCUMTPYTPO-UHFFFAOYSA-N
+rxn:4:177767:223885,COC(=O)C1(c2ccc(-c3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)cc2)CC(=O)C1,DBKZKWSLPLSCMH-UHFFFAOYSA-N
+rxn:4:178265:223712,COC(=O)c1cc(-c2ccc(OC)c(C34CC5CC(CC(C5)C3)C4)c2)cc(C2CCOCC2)c1,SEEJBIVDLAOXFU-UHFFFAOYSA-N
+rxn:4:178286:223755,Cc1cc(OCC2CCOCC2)cc(-c2ccc(OCCCN3CCC(C)CC3)c(F)c2)c1,MDYKPSPZCGDZSQ-UHFFFAOYSA-N
+rxn:4:178295:223553,COC(=O)C1(c2cc(Cl)ccc2-c2ccc(-c3ccc(O[Si](C)(C)C(C)(C)C)cc3)cc2)CCC(=O)CC1,AFDYZFZFOWEJNE-UHFFFAOYSA-N
+rxn:4:178353:222466,Cc1cc(OS(=O)(=O)c2cc(C)c(-c3cc(C4CCCCC4)nc(C4CCNCC4)c3)cc2C)ccc1Cl,OTJSMXBTLVAUBD-UHFFFAOYSA-N
+rxn:4:178384:224707,COC(=O)c1cc(Cl)cc2cc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)cnc12,ASUWUYFINVWZIW-UHFFFAOYSA-N
+rxn:4:178384:225511,COc1cc(C)c2cc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)ccc2n1,DUUBLMGBGOGLAB-UHFFFAOYSA-N
+rxn:4:178384:228832,Cc1cc(F)c(F)c(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c1,FUNWRSCUHSVDBB-UHFFFAOYSA-N
+rxn:4:178384:228909,COc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)c(Cl)cn1,WVZGRZZTZATYBB-UHFFFAOYSA-N
+rxn:4:178589:223533,CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccc(OS(=O)(=O)C(F)(F)F)c4c3oc3ccccc34)c(F)c2)CC1,MZXJCNHKYDQLBC-UHFFFAOYSA-N
+rxn:4:178594:223136,Fc1cc(OCC23CC4CC(CC(C4)C2)C3)c(Cl)cc1-c1ccncc1C1CCCNC1,YOXQMTWDGAKEHD-UHFFFAOYSA-N
+rxn:4:178594:226125,COCc1cc(-c2cc(Cl)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)cc(C2CC2)c1,UJFOMNHGFNULFU-UHFFFAOYSA-N
+rxn:4:178597:225471,Cc1nc(-c2ccccc2)ccc1-c1ccc(OC(=O)C2OC3OC(C)(C)OC3C3OC(C)(C)OC23)cc1,CGCZUWQFOKUHHQ-UHFFFAOYSA-N
+rxn:4:178597:227101,Cc1cc(-c2ccc(OC(=O)C3OC4OC(C)(C)OC4C4OC(C)(C)OC34)cc2)c(Cl)cc1C1CC1,AEVNUDRHUQZXCO-UHFFFAOYSA-N
+rxn:4:179471:223507,COC(=O)c1ccc(C)c(-c2ccccc2S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1F,IVKMXJRMJWLDAF-UHFFFAOYSA-N
+rxn:4:179715:223576,CC(C)(C)OC(=O)N1CCC(Oc2cccc(-c3cc(OC4CCC4)ccc3F)c2)CC1,XPUUEIIPXGWSNF-UHFFFAOYSA-N
+rxn:4:180052:223492,Cc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)ccc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1,XNGUMRDSVVZFIU-UHFFFAOYSA-N
+rxn:4:180208:223646,CC(C)(C)OC(=O)N1CCC(Oc2ccc(-c3ccc(OC4CCCCO4)c(F)c3)cc2)C1,WCVWDUPQCWQIPE-UHFFFAOYSA-N
+rxn:4:180290:223814,COc1c(C)cc(-c2ccc(CN3CCC4(CC3)OCCO4)cc2F)cc1C1OCCO1,KLHSURDYXUQMQO-UHFFFAOYSA-N
+rxn:4:180372:223776,CC(C)(C)OC(=O)N1CCOc2ccc(-c3ccc(C4CCOCC4)c(C(F)(F)F)c3)cc2C1,WDULNSICTFBIAO-UHFFFAOYSA-N
+rxn:4:180683:224321,COC(=O)C1(F)Cc2ccc(-c3cccc(S(=O)(=O)N4CCC(C)CC4)c3)cc2C(=O)O1,BTCYVNGIXXTIIF-UHFFFAOYSA-N
+rxn:4:180755:223503,CC(C)(C)OC(=O)N1CCC(Oc2cc(F)c(-c3ccc4oc(=O)c(S(=O)(=O)c5ccc(F)cc5)cc4c3)c(F)c2)CC1,PLNXEVBJFHBLOO-UHFFFAOYSA-N
+rxn:4:180772:223582,CCC1(CC)CCc2cc(-c3cc4ccc(C(=O)OC)cc4n3C(=O)OC(C)(C)C)ccc2C1=O,HLRWTXNFRWRAIR-UHFFFAOYSA-N
+rxn:4:180815:222947,COc1ccc(-c2cnc(N3CCCC(O)C3)nc2Cl)cc1C12CC3CC(CC(C3)C1)C2,KCIYHUKSPXANDC-UHFFFAOYSA-N
+rxn:4:180815:224251,COc1ccc(-c2ccc(C(=O)N3CCCC(C)C3)cc2F)cc1C12CC3CC(CC(C3)C1)C2,FGISYNMHAUAYCV-UHFFFAOYSA-N
+rxn:4:180815:224257,COc1ccc(-c2cc(C(=O)N3CCCCC3C)ccc2Cl)cc1C12CC3CC(CC(C3)C1)C2,USUXBXVOEIDEJG-UHFFFAOYSA-N
+rxn:4:180855:223954,CC(C)(C)c1ccc2c(c1)C1(c3ccccc3-c3ccc(-c4ccc(OCCN5CCC(=O)CC5)c(F)c4)cc31)c1cc(C(C)(C)C)ccc1-2,MGYACRRQOTUVCZ-UHFFFAOYSA-N
+rxn:4:182359:224286,COC1CCC2(CC1)Oc1ccc(-c3ccc(OCCN4CCOCC4)c(Cl)c3)cc1C2=O,NJCQVULHXSAAPC-UHFFFAOYSA-N
+rxn:4:182359:224552,COC1CCC2(CC1)Oc1ccc(-c3cc(F)cc(COC4CCCCC4)c3)cc1C2=O,CGOBFCZTWTZGME-UHFFFAOYSA-N
+rxn:4:182371:222543,CC(C)c1cc(-c2ccc(C3(NC(=O)OC(C)(C)C)CC3)cc2)cc2c1OC(C)(C)CC2,YCRBFDJKKMAIMI-UHFFFAOYSA-N
+rxn:4:182372:224250,CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(C(=O)N4CCCCC4C)ccc3F)cc1C2=O,XRDPRIXMHRLDRU-YEJUVFKVSA-N
+rxn:4:183131:223533,CC(C)(C)OC(=O)N1CCN(Cc2ccc(-c3ccc4c(c3)CC(C)(C)O4)c(F)c2)CC1,POGJYVXMZNIPGU-UHFFFAOYSA-N
+rxn:4:183227:223539,COc1ccc(-c2cc(Cl)c3c(c2)C(C)(C)CCO3)cc1S(=O)(=O)N1CCC2(CC1)OCCO2,VFTLMPRLUFRXIG-UHFFFAOYSA-N
+rxn:4:183271:222985,Cc1nc(C2CCCNC2)ccc1-c1ccc2c(c1)OCCOCCOCCOCCO2,OONPGBXYONZMBX-UHFFFAOYSA-N
+rxn:4:183273:225716,COCCOCc1cc(F)ccc1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCO2,FRRWCJMZKGOHKU-UHFFFAOYSA-N
+rxn:4:183274:225912,CCCOc1c(F)cc(F)c(-c2ccc3c(c2)OCCOCCOCCOCCOCCOCCOCCO3)c1F,FMNPHEUIDSUVNM-UHFFFAOYSA-N
+rxn:4:183274:228267,COc1c(C)ccc(F)c1-c1ccc2c(c1)OCCOCCOCCOCCOCCOCCOCCO2,FRPWLPMNVCROPI-UHFFFAOYSA-N
+rxn:4:183379:224552,CC1(C)C=Cc2c3c(cc(-c4cc(F)cc(COC5CCCCC5)c4)c2O1)C(=O)OC(C)(C)O3,KMECEQGXXKUORA-UHFFFAOYSA-N
+rxn:4:183379:225200,CC1(C)C=Cc2c3c(cc(-c4ccc(F)c(OC5CCCC5)c4F)c2O1)C(=O)OC(C)(C)O3,IREQTEQEUUANGP-UHFFFAOYSA-N
+rxn:4:183669:222759,COC(=O)CSC1CCN(C(=O)c2ccc(-c3cc(C)cc(NC(=O)OC(C)(C)C)c3)o2)C1,UKJZPOYDWSIDTA-UHFFFAOYSA-N
+rxn:4:183693:223754,COC(=O)C1CN(Cc2cc(-c3ccc(OCCCN4CCC(C)CC4)c(Cl)c3)ccc2OC(F)(F)F)C1,CUQCIHITMUMISS-UHFFFAOYSA-N
+rxn:4:183743:224714,CCCCOc1cc(-c2ccc(OCCCC)c(C(F)(F)F)c2)ccc1C(=O)N1CCC1,XHKDCJBYZKDNBY-UHFFFAOYSA-N
+rxn:4:183803:226006,Fc1cc(OCC(F)(F)F)cc(-c2ccc(OC(F)(F)F)cc2OCCN2CCCCC2)c1,IKRZHSFXCYOGQQ-UHFFFAOYSA-N
+rxn:4:183834:226093,CC(C)CCSc1ccc(-c2ccccc2S(=O)(=O)N(C(=O)OC(C)(C)C)C2CC2)cc1,PMWZHOHZVKVURT-UHFFFAOYSA-N
+rxn:4:183862:223651,COC(=O)CN1CCC(COc2ccc(-c3ccc(C4CCN(C(=O)OC(C)(C)C)C4)nc3C)cc2)CC1,PQFDHTFSXZTOBO-UHFFFAOYSA-N
+rxn:4:183910:224187,COC(=O)c1cc(OCCN2CCOC(C)C2)cc(-c2ccc(OCCN3CCCCC3)cc2F)c1,VBMGVLMXFOCQEJ-UHFFFAOYSA-N
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+rxn:4:222338:225830,Cc1nc(N2CCOCC2)cc(N2CCN(c3ncc(-c4cnc(N5CCCCC5)nc4C)cn3)CC2)n1,OMJQECICAXTKSY-UHFFFAOYSA-N
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+rxn:4:222367:223951,CN1CCN(CCOc2ccc(-c3cnc(N4CCN(c5ncnc6c5ncn6CC5CCCO5)CC4)nc3)cc2F)CC1,RXAYPEKWWNHSQY-UHFFFAOYSA-N
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+rxn:4:222522:219314,COc1ccc(-c2cncc(C(=O)N3CC(Cn4ccnc4C)C3)c2)cc1S(=O)(=O)N1CCC(O)CC1,CAIRCHYRYWYQAK-UHFFFAOYSA-N
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+rxn:5:177184:225639:225849,CCOC(=O)c1c(-c2cnc(N3CCCCC3)cc2F)ccc(C)c1-c1cccnc1N1CCC(C)CC1,LZYBZOJULUFUSN-UHFFFAOYSA-N
+rxn:5:177184:225652:225833,CCOC(=O)c1c(-c2ccnc(N3CCCCC3)c2F)ccc(C)c1-c1cncc(N2CCCC(C)C2)c1,ZFABWWRRTJUQSC-UHFFFAOYSA-N
+rxn:5:177186:223062:225439,CCOC(=O)c1cc(-c2cccc(C(C)N3CCCC3)c2)c(-c2cnc(C3CCNCC3)cc2F)cc1C,UNYXMCDTMGPYDG-UHFFFAOYSA-N
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+rxn:5:177188:225942:225816,CCOC(=O)c1ccc(-c2cnc(C(C)C)c(C(F)(F)F)c2)c(-c2cc(C3CC3)ccc2C(F)(F)F)c1C,OKEOGDXTPIWAEN-UHFFFAOYSA-N
+rxn:5:177190:222989:225407,CCS(=O)(=O)Cc1ccc(-c2ccc(C3CCCCCC3)cc2)c(-c2ccc(N3CCNCC3)cc2C)c1,DPXQCOZIMUZQGJ-UHFFFAOYSA-N
+rxn:5:177190:222989:225633,CCS(=O)(=O)Cc1ccc(-c2ccc(N3CCCCCC3)nc2)c(-c2ccc(N3CCNCC3)cc2C)c1,HBOPYLSBZPIRQT-UHFFFAOYSA-N
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+rxn:5:177190:225394:225461,CCS(=O)(=O)Cc1ccc(-c2ccc(N3CCCCC3)cc2C)c(-c2cc(C3CCC3)cc(C3CC3)c2)c1,TZNGGVWFOUEANF-UHFFFAOYSA-N
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+rxn:5:177190:225461:225600,CCS(=O)(=O)Cc1ccc(-c2cccnc2OC2CCCCC2)c(-c2ccc(N3CCCCC3)cc2C)c1,NDHPFXHITHHXMQ-UHFFFAOYSA-N
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+rxn:5:228613:178295:226322,CCc1ccc(-c2ccc(-c3ccc(C(=O)N(C)C)cc3C)cc2C2(C(=O)OC)CCC(=O)CC2)cc1F,FTDPOXHKZMERCK-UHFFFAOYSA-N
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