diff --git "a/Q92769_molecules.csv" "b/Q92769_molecules.csv"
--- "a/Q92769_molecules.csv"
+++ "b/Q92769_molecules.csv"
@@ -85445,3 +85445,1412 @@ rxn:5:197876:228969:226428,CC1CCCCN1c1csc(-c2cc3c(cc2-c2cscc2C(F)(F)F)S(=O)(=O)N
 rxn:5:198558:225943:225805,CC(c1ccc(C2=NS(=O)(=O)c3cc(-c4ccc(C(=O)N5CCOCC5)s4)ccc32)s1)N1CCOCC1,HEBNTXCOIYHIIP-UHFFFAOYSA-N
 rxn:5:227939:178295:227052,COC(=O)C1(c2cc(-c3ccc(SC(C)(C)C)cc3)ccc2-c2ccccc2C(C)OC)CCC(=O)CC1,MENOGRBYSSLYHK-UHFFFAOYSA-N
 rxn:5:227940:178295:226748,CCc1cc(SC)cc(-c2ccc(-c3ccc(C(F)(F)F)cc3OC)cc2C2(C(=O)OC)CCC(=O)CC2)c1,IPXRIAFZYDMBNH-UHFFFAOYSA-N
+rxn:4:173280:225167,O=C(c1cc(F)cc(-c2ccc(OCC(F)(F)C(F)(F)F)cc2OC(F)(F)F)c1)N1CCCC1,DEWXSKDNOZVUQG-UHFFFAOYSA-N
+rxn:4:173285:223898,COCCOc1ccc(-c2ccc(N(C(=O)OC(C)(C)C)C(C)C)cc2)cc1OC(F)(F)F,VDCUPRXCYZAKLQ-UHFFFAOYSA-N
+rxn:4:173445:222820,CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)OC(C)(C)C)ccc2OCC(F)F)cc1F,BCZFTMIMEHYEDB-UHFFFAOYSA-N
+rxn:4:173450:222600,CC(C)(C)OC(=O)Nc1nc2ccc(-c3cc(C(=O)OC(C)(C)C)ccc3OCC(F)(F)F)cc2s1,JEWRLAVFNIRKAW-UHFFFAOYSA-N
+rxn:4:173459:222919,CC(C)(C)NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2CC(=O)CC(=O)OC(C)(C)C)cc1,BELKQNUPEMHRNO-UHFFFAOYSA-N
+rxn:4:173511:222511,CCOC(=O)c1ccc(OCc2ccccc2C)c(-c2cc(C(=O)NC3CCCCC3)cc([N+](=O)[O-])c2)c1,SAOARBOJYSMAEN-UHFFFAOYSA-N
+rxn:4:173533:223102,CC(C)COc1ccc(-c2ccsc2S(=O)(=O)NC(C)(C)C)c(C(=O)OC(C)(C)C)c1,BHLFQWCJHFDGKS-UHFFFAOYSA-N
+rxn:4:173607:223502,CCOC(=O)c1c(C)oc2cc(-c3ccc(C(=O)N4CCN(C(=O)OC(C)(C)C)CC4)c(F)c3)c(OC(=O)C(C)C)cc12,VQZSZYSPNYNJRW-UHFFFAOYSA-N
+rxn:4:173688:226776,COC(=O)c1cc(-c2ccccc2C=C2Oc3cc(OCC(=O)OC(C)(C)C)ccc3C2=O)cc(Cl)c1F,ZBXXOIMVRCMTIR-UHFFFAOYSA-N
+rxn:4:173704:225434,COc1cccc2c(-c3cccc(OCC4CCCC4)c3)ccc(O[Si](C(C)C)(C(C)C)C(C)C)c12,VLLNEBSUFHKBTA-UHFFFAOYSA-N
+rxn:4:173723:222806,CCCNC(=O)c1cc(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)cc([N+](=O)[O-])c1,IRPWHTVYYREYGZ-UHFFFAOYSA-N
+rxn:4:173723:224253,CC1CCCCN1C(=O)c1cc(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)ccc1F,DYMJERZHZDJFCZ-UHFFFAOYSA-N
+rxn:4:173723:224743,CC(C)(C)OC(=O)c1cc(F)c(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)c(F)c1,WLKHITUYTWJGHZ-UHFFFAOYSA-N
+rxn:4:173723:224796,CC(C)(C)COS(=O)(=O)c1cncc(-c2ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc2)c1,SOMBXMWORYDUGR-UHFFFAOYSA-N
+rxn:4:173762:223873,COC(=O)C(=O)CC(=O)c1ccccc1-c1ccccc1CCC(=O)N1CCC(C)CC1,ZFFMAVVFKZMBGJ-UHFFFAOYSA-N
+rxn:4:173804:224368,CN(C(=O)OC(C)(C)C)c1cc(-c2cc(C(F)(F)F)ccc2OCC(F)(F)C(F)(F)F)cnc1Cl,VSYGWROBIDYYND-UHFFFAOYSA-N
+rxn:4:173809:222732,O=C(NC1CCCCC1)c1ccc(-c2cc(C(F)(F)F)ccc2OC(C(F)(F)F)C(F)(F)F)cc1,FQTGIGOTACGMAU-UHFFFAOYSA-N
+rxn:4:173954:223814,CS(=O)(=O)OCCCc1ccccc1-c1ccc(CN2CCC3(CC2)OCCO3)cc1F,JYKTUSNAXISRAY-UHFFFAOYSA-N
+rxn:4:174005:223969,CCOC(=O)c1c(F)ccc(-c2cc(C(F)(F)F)ccc2N2CCC(C)CC2)c1OCC,IJCSDAPQFHCNOP-UHFFFAOYSA-N
+rxn:4:174015:222815,CC(C)C(=O)NS(=O)(=O)c1ccc(-c2ccc(OCC(=O)C3CC3)c(C(F)(F)F)c2)cc1,GYXGQKQIVXDYLH-UHFFFAOYSA-N
+rxn:4:174160:223502,COC(=O)c1c(F)cc(-c2ccc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1OCC(C)C,HDYIQMILYZMBQI-UHFFFAOYSA-N
+rxn:4:174165:223525,CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(-c3cccc(CC(=O)OCc4ccccc4)c3)c2)CC1,JDWWOSHXEATURL-UHFFFAOYSA-N
+rxn:4:174180:223591,CCOC(=O)c1cc(-c2ccc(-c3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3F)cc2)oc1C(F)(F)F,PXGPIXTXBIEIFW-UHFFFAOYSA-N
+rxn:4:174302:222633,CCOC(=O)C(C)(C)c1ccc(-c2ccc(C(=O)NCCN3CCCC3)cc2)cc1OC,DOEVTRNXGISIAS-UHFFFAOYSA-N
+rxn:4:174353:223559,COc1cccc(CCC(=O)c2ccc(-c3ccc4c(c3)C(C)=CC(C)(C)N4C(=O)OC(C)(C)C)cc2F)c1,BCSVDDFPKVUNKS-UHFFFAOYSA-N
+rxn:4:174428:224168,CCN(C(=O)OC(C)(C)C)c1cccc(-c2ccc(SC(C)(C)C(=O)OC(C)(C)C)cc2)c1,GCIGUGVMYRKINH-UHFFFAOYSA-N
+rxn:4:174514:222638,CC(NC(=O)OC(C)(C)C)c1cccc(-c2cccc(O[Si](C(C)C)(C(C)C)C(C)C)c2)c1,HITQVNJXMFONCF-UHFFFAOYSA-N
+rxn:4:174515:223766,CC(C)[Si](Oc1ccc(-c2cc3cc(C#N)ccc3n2C(=O)OC(C)(C)C)cc1)(C(C)C)C(C)C,HMOAFMSPXJYMBU-UHFFFAOYSA-N
+rxn:4:174516:222545,CC(C)[Si](Oc1ccccc1-c1ccc(C(C)(C)NC(=O)OC(C)(C)C)cc1)(C(C)C)C(C)C,UOPFYCGQZDUWBE-UHFFFAOYSA-N
+rxn:4:174517:224634,CCCCCC1CCC(c2ccc(-c3ccc(OC)c(CN4CCOCC4)c3)cc2)CC1,ZKEJNNFWXKZCIW-UHFFFAOYSA-N
+rxn:4:174518:222868,CC(C)[Si](Oc1ccc(F)c(-c2ccccc2NC(=O)OC(C)(C)C)c1)(C(C)C)C(C)C,RQKJBCHRFWFFSO-UHFFFAOYSA-N
+rxn:4:174518:223652,COc1ccc(Cl)c2cc(-c3cc(O[Si](C(C)C)(C(C)C)C(C)C)ccc3F)n(C(=O)OC(C)(C)C)c12,RJESWOXUNKWJPI-UHFFFAOYSA-N
+rxn:4:174526:225557,COC(=O)C1(c2ccc(-c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)c(Cl)c3C)cc2)CC1,MNLQIUXTCBRYSH-UHFFFAOYSA-N
+rxn:4:174528:224563,COc1ccc(C)c(-c2c(C(C)C)cc(C(C)C)cc2C(C)C)c1-c1ccc(C)cc1O[Si](C)(C)C(C)(C)C,BGOAZCAOJGHPFZ-UHFFFAOYSA-N
+rxn:4:174689:224806,CN(C1CC1)S(=O)(=O)c1ccc(-c2cc(OC(F)(F)F)ccc2C(=O)C(F)(F)F)c(F)c1,VEUCHCZZYWLOSF-UHFFFAOYSA-N
+rxn:4:174708:223498,COC(=O)c1cc(-c2ccc(C(=O)N3CCCN(C(=O)OC(C)(C)C)CC3)cc2)ccc1OC(F)F,AHVIVSVZKLAMPB-UHFFFAOYSA-N
+rxn:4:174758:223490,Cc1ccc(-c2cc(C(F)(F)F)ccc2OC(F)(F)C(F)(F)F)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1,WMOJSOFOEFUNOT-UHFFFAOYSA-N
+rxn:4:174882:223573,CCOC(=O)C(F)(F)c1cccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)cc2)c1,CSHCVWFMIKKIEM-UHFFFAOYSA-N
+rxn:4:174934:223491,CC(=O)COc1ccc(-c2cc(N3CCN(C(=O)OC(C)(C)C)CC3)cc(C(F)(F)F)c2)c(C(F)(F)F)c1,YYGNBAIGNMOVAK-UHFFFAOYSA-N
+rxn:4:175101:223559,CCC(=O)CCc1ccc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)cc1,LAPJEWYKLKURDX-UHFFFAOYSA-N
+rxn:4:175103:223529,CCCCC(=O)c1ccc(-c2ccc(CN3CCN(C(=O)OC(C)(C)C)CC3)c(F)c2)cc1,RBQBECZMNJSBSW-UHFFFAOYSA-N
+rxn:4:175365:223506,CC(C)OCc1cc(C(F)(F)F)ccc1-c1cccc(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1,JORWUHOZUDBMGZ-UHFFFAOYSA-N
+rxn:4:175377:222779,CC(C)(C)OC(=O)NCc1cnccc1-c1ccc(C(C)(OS(C)(=O)=O)C(F)(F)F)cc1,WWLVGKXNPJCYLQ-UHFFFAOYSA-N
+rxn:4:175407:223539,CCc1cc(OCC2CC2)cc(-c2ccc(OC)c(S(=O)(=O)N3CCC4(CC3)OCCO4)c2)c1,AAJWRKBSSKUQIR-UHFFFAOYSA-N
+rxn:4:175648:223592,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc(C(=O)CCc4cc(F)cc(Cl)c4)cc3)c(Cl)c2)CC1,BJEFMOLDOUYPDH-UHFFFAOYSA-N
+rxn:4:175772:225607,CC(c1ccc(-c2cccc([Si](C)(C)C)c2OS(=O)(=O)C(F)(F)F)s1)N1CCCCC1,AKTWBEQFEZWDDF-UHFFFAOYSA-N
+rxn:4:176019:223522,CC(C)CC(=O)c1ccc(-c2ccc(-c3cc(F)cc(N4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3)cc2)cc1,SFVLZPAGTPKDGH-UHFFFAOYSA-N
+rxn:4:176090:223922,CN(C(=O)c1cc(-c2ccc(CO[Si](C)(C)C(C)(C)C)c(Cl)c2)ccc1Cl)C1CCCCC1,VXWHYNNLMSHIJM-UHFFFAOYSA-N
+rxn:4:176122:223567,CC(C)Oc1ccc2c(c1)cc(-c1cc(C(=O)OC(C)(C)C)cc(-c3ccc(F)cc3F)c1)n2C(=O)OC(C)(C)C,ZWVUJVVUMXJODQ-UHFFFAOYSA-N
+rxn:4:176131:223866,CC(C)(C)Sc1cc(SC(C)(C)C)cc(-c2ccccc2CN2C(C)(C)CCCC2(C)C)c1,FGPAEMHBWULTRP-UHFFFAOYSA-N
+rxn:4:176182:223792,COC(=O)C1CCN(C(=O)c2ccc(-c3ccccc3-c3c(C(C)C)cc(C(C)C)cc3C(C)C)cc2)CC1,BCHJXPNVORIHHN-UHFFFAOYSA-N
+rxn:4:176184:223504,CCOC(=O)Cc1coc2ccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c([N+](=O)[O-])c3)cc12,KLZGKAMSQSQWIR-UHFFFAOYSA-N
+rxn:4:176224:223542,COc1cccc(OC(=O)c2cc3cc(-c4ccc(OC(F)(F)F)c(S(=O)(=O)N5CCN(C)CC5)c4)ccc3oc2=O)c1,JVFFJTZPVJAFMR-UHFFFAOYSA-N
+rxn:4:176307:226860,O=C1C(=Cc2cccc(-c3cc(Cl)ccc3OC(F)(F)F)c2)Oc2cc(OC(=O)C3CCCCC3)ccc21,UIKRYMJUJJZXIT-UHFFFAOYSA-N
+rxn:4:176322:224565,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2ccccc2C(=O)Oc2ccccc2)C(C)(C)CC1(CC)CC,DGBCBDIFZYPOCU-UHFFFAOYSA-N
+rxn:4:176322:227351,CCC1(CC)CC(C)(C)c2c1cc1c(c2-c2cccc(C)c2C(=O)OC)C(C)(C)CC1(CC)CC,DGCDNBNLSOHBIV-UHFFFAOYSA-N
+rxn:4:176514:224834,CN(C)S(=O)(=O)n1cc(-c2cc(C(=O)C(F)(F)F)cc(C(F)(F)F)c2)c(C(F)(F)F)n1,AYVVBJMDABMTNT-UHFFFAOYSA-N
+rxn:4:176696:223844,CSc1cc(-c2ccc(S(=O)(=O)N3CCCC3)cc2C(F)(F)F)cc(C(=O)C(F)F)c1F,ADKIXGFORVNVDK-UHFFFAOYSA-N
+rxn:4:176917:223559,COC(=O)c1cc(-c2ccc3c(c2)C(C)=CC(C)(C)N3C(=O)OC(C)(C)C)c(SC)cc1F,SFBHGOANRHEWCX-UHFFFAOYSA-N
+rxn:4:177082:222745,CC(=O)c1cc(C(F)(F)F)c(-c2cccc(CNC(=O)OC(C)(C)C)c2)cc1C(F)(F)F,GIFGEKINYOQYHE-UHFFFAOYSA-N
+rxn:4:177082:222829,CNS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)c(C(C)=O)cc2C(F)(F)F)c(C(F)(F)F)c1,JHYWAGNUZLRUEG-UHFFFAOYSA-N
+rxn:4:177333:223532,COC(=O)c1cc(C)cc(-c2cc(F)cc(CN3CCN(C(=O)OC(C)(C)C)CC3)c2)c1OC,BDTCRIFBCMYZJJ-UHFFFAOYSA-N
+rxn:4:177403:223840,COc1ccc(-c2cc(OC(F)(F)F)cc(C3OCCO3)c2)cc1S(=O)(=O)N1CCN(C)CC1,XUEXXPJDHRLZGN-UHFFFAOYSA-N
+rxn:4:177768:223940,COC(=O)C1(c2cccc(-c3ccc4c(c3)OCCN4C(=O)OC(C)(C)C)c2)CC(=O)C1,NRSRELWSWLGLSX-UHFFFAOYSA-N
+rxn:4:177934:223531,COC(=O)c1ccc(-c2cc(F)cc(-c3ccc(CN4CCN(C(=O)OC(C)(C)C)CC4)c(Cl)c3)c2)c(Cl)c1,DQBCRCFKLIREEO-UHFFFAOYSA-N
+rxn:4:177979:223683,COC(=O)C1(C)OC1(C)c1ccccc1-c1cnc(OC2CCN(C(=O)OC(C)(C)C)C2)nc1,IBBKNJLGXUWICN-UHFFFAOYSA-N
+rxn:4:178178:223576,CC(C)Oc1ccc(-c2cccc(OC3CCN(C(=O)OC(C)(C)C)CC3)c2)cc1C1OCCO1,LSABIACNWQNAPV-UHFFFAOYSA-N
+rxn:4:178330:225128,COC(=O)C1(c2ccc(F)c(-c3ccc(C4(C(=O)OC)CC5(C4)OCCO5)cc3)c2)CC1,ZMMTZYFPMDRAEH-UHFFFAOYSA-N
+rxn:4:178381:223882,Cc1cccc2c1cc(-c1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C)n2C(=O)OC(C)(C)C,WTCVYPSLHSIGDL-UHFFFAOYSA-N
+rxn:4:178381:225113,CC(C)(C)OOC(=O)c1cccc(-c2c(C(C)(C)C)cc(C(C)(C)C)cc2C(C)(C)C)c1,VPBIILZSGJSCTP-UHFFFAOYSA-N
+rxn:4:178382:224188,CC(C)N(C(=O)c1ccc(-c2cc(C(C)(C)C)c(C(C)(C)C)c(C(C)(C)C)c2)c(Cl)c1)C(C)C,VNMYOGZCENBQRV-UHFFFAOYSA-N
+rxn:4:178384:223279,c1nc(C2CCCN2)ncc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,PAOJBXPJGTUIRT-UHFFFAOYSA-N
+rxn:4:178384:225093,CCCOc1c(Cl)cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc1OCC,IZKCIMIGJBZMLT-UHFFFAOYSA-N
+rxn:4:178384:225849,Fc1cc(N2CCCCC2)ncc1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,NADHPPFNLYDOCM-UHFFFAOYSA-N
+rxn:4:178384:225974,Cc1nnc(-c2ccc(-c3c(C4CCCCC4)cc(C4CCCCC4)cc3C3CCCCC3)cc2F)o1,KKWHXZYHHMJGKY-UHFFFAOYSA-N
+rxn:4:178384:227584,COc1cc(-c2c(C3CCCCC3)cc(C3CCCCC3)cc2C2CCCCC2)cc(OC)c1Cl,ZJUZCORAJJNQLY-UHFFFAOYSA-N
+rxn:4:178384:229223,Cc1csc(C)c1-c1c(C2CCCCC2)cc(C2CCCCC2)cc1C1CCCCC1,YZUMWHUCRPMRCC-UHFFFAOYSA-N
+rxn:4:178490:224287,CCN(CC)S(=O)(=O)c1c(C)cc(-c2ccc(OCC(F)(F)F)c3c2CCCC3)cc1C,RTSMBWMTGNGKMY-UHFFFAOYSA-N
+rxn:4:178588:223882,Cc1cccc2c1cc(-c1ccc3c(c1)CCC(O[Si](C)(C)C(C)(C)C)C3)n2C(=O)OC(C)(C)C,NTOUTPXDNKUHDP-UHFFFAOYSA-N
+rxn:4:178882:223602,COC(=O)c1cc(-c2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)c2Cl)cc(F)c1Cl,VTLHLHXYKIFYOC-UHFFFAOYSA-N
+rxn:4:178934:223562,COC(=O)c1c(F)cc(-c2ccc(CC3CCN(C(=O)OC(C)(C)C)CC3)cc2)c(F)c1F,LNPPIAZNQYHFIQ-UHFFFAOYSA-N
+rxn:4:179790:223522,C#CC1(c2cccc(-c3cc(F)cc(N4CCC(O[Si](C)(C)C(C)(C)C)CC4)c3)c2)CCC1,GRIYUMROGQEYIN-UHFFFAOYSA-N
+rxn:4:180019:223481,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3ccc(C4(C(F)(F)F)CCC4)cc3)c(F)c2)CC1,CTHDZJOFHWMISV-UHFFFAOYSA-N
+rxn:4:180440:223813,Fc1cc(-c2ccc(C3COCCO3)cc2C2CC2)ccc1CN1CCC2(CC1)OCCO2,KRJYRDSRRZCUSV-UHFFFAOYSA-N
+rxn:4:180486:223982,CCS(=O)(=O)N1CCN(c2ccc(-c3cc(C4CC4)ccc3C3CCOCC3)cc2)CC1,CNBFXAXGPMUCGI-UHFFFAOYSA-N
+rxn:4:180487:223982,CCS(=O)(=O)N1CCN(c2ccc(-c3ccc(C4CC4)cc3C3CCOCC3)cc2)CC1,PIMYLECNOVHUBI-UHFFFAOYSA-N
+rxn:4:180505:223982,CCS(=O)(=O)N1CCN(c2ccc(-c3cc(C4CC4)cc(C4CCCCO4)c3)cc2)CC1,NEWXRAARVDZQKH-UHFFFAOYSA-N
+rxn:4:180792:224552,CCOC1CCC2(CC1)Cc1ccc(-c3cc(F)cc(COC4CCCCC4)c3)cc1C2=O,AJZMNBKXVZJAKK-UHFFFAOYSA-N
+rxn:4:180792:225203,CCOC1CCC2(CC1)Cc1ccc(-c3cc(C(F)(F)F)c(C4CC4)cc3C)cc1C2=O,BDBUTESXMGQDHK-UHFFFAOYSA-N
+rxn:4:180815:223943,COc1ccc(-c2c(Cl)c(C)cc3c2cnn3C2CCCCO2)cc1C12CC3CC(CC(C3)C1)C2,ZLGQWEBXFCJFTB-UHFFFAOYSA-N
+rxn:4:180856:222612,CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3cc(S(=O)(=O)N4CCC(O)CC4)ccc3F)cccc21,TYIHBMWZENXGAV-UHFFFAOYSA-N
+rxn:4:180957:223489,CC(C)(C)[Si](C)(C)OC1CCN(S(=O)(=O)c2ccc(-c3cc(F)ccc3C(F)F)cc2)CC1,MZSGJHUDFPCECY-UHFFFAOYSA-N
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+rxn:4:220225:226508,O=C(C1CCCN(c2ncnc3ccc(-c4ccc(OCC5CC5)nc4F)cc23)C1)N1CCOCC1,BGMAGAVDPRXWKW-UHFFFAOYSA-N
+rxn:4:220267:224421,Cc1cc(C)c(C)c(C2=NON3N(C(=O)c4ccc(-c5c(C(C)C)cc(C(C)C)cc5C(C)C)cc4)c4ccccc4N23)c1C,DHKGTVMVURHFBP-UHFFFAOYSA-N
+rxn:4:220395:222522,COc1ccc(-c2cnc(C(=O)N3CCN(C)CC3)nc2)cc1S(=O)(=O)N1CCC(O)CC1,KZPONAULYJNLCG-UHFFFAOYSA-N
+rxn:4:220398:224325,CN1CCN(c2ncc(-c3ccc(C4=CCN(S(C)(=O)=O)CC4)cc3)cc2[N+](=O)[O-])CC1,PODCVJGYSUBDLC-UHFFFAOYSA-N
+rxn:4:220429:222948,OC1CCN(c2ncc(-c3cnc(N4CCCN(C5CCOC5)CC4)nc3)c(Cl)n2)CC1,ODNDQSVJZBZNNM-UHFFFAOYSA-N
+rxn:4:220461:223789,COC(=O)c1cc(O[Si](C)(C)C(C)(C)C)cc(-c2nc3n(n2)CCN(C(=O)C(C)C)C3)c1,QBVZPMOAHXYELH-UHFFFAOYSA-N
+rxn:4:220558:224308,CC(C)(C)[Si](C)(C)Oc1cc(-c2cc3c(s2)-n2c(nnc2C2CCCCC2)CN=C3c2ccccc2Cl)cc(F)c1F,QPJWQGPXBVCNRE-UHFFFAOYSA-N
+rxn:4:221100:223973,COc1nn(C)cc1C(=O)N1CCC(COc2ncc(-c3ccc(N4CCCC(C)C4)cc3C(F)(F)F)cn2)CC1,KGOSPEVYRBXMEA-UHFFFAOYSA-N
+rxn:4:221111:224581,Cc1ccn(-c2ccc(C3CC3)c(-c3cccc(N4CC(C(=O)N5CCN(CCn6ccnc6)CC5)CC4=O)c3)c2)n1,SKKPSROIQQPKEL-UHFFFAOYSA-N
+rxn:4:221120:223699,O=C(c1cncc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2C(F)(F)F)c1)N1CCN(Cc2nc3ccccc3n2Cc2ccccc2)CC1,FWBGJLHLVQYUIW-UHFFFAOYSA-N
+rxn:4:221121:224038,CN1CCN(C(=O)CN2CCN(C(=O)Cn3ccc4cc(-c5ccc6c(c5)C(C)(C)c5cc(Cl)ccc5-6)ccc43)CC2)CC1,WRKFLLNCAMOOJJ-UHFFFAOYSA-N
+rxn:4:221152:223726,CCCCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCCN(C(=O)c5snnc5C)C4)nc3)c(F)c2)CC1,LVFWVGNDIADYKT-GLQXSRQHSA-N
+rxn:4:221155:223840,COc1ccc(-c2cnc(OCC3CCCN(c4cnccc4C#N)C3)nc2)cc1S(=O)(=O)N1CCN(C)CC1,WDNWJJHHMHFUKY-UHFFFAOYSA-N
+rxn:4:221156:223687,CCn1cc(S(=O)(=O)N2CC(Cn3cc(-c4cnc(N5CCN(C(=O)OC(C)(C)C)CC5)nc4)cn3)C2)nc1C,DJUWRJVWCGJGPL-UHFFFAOYSA-N
+rxn:4:221163:223728,CCCCCC1CCC(c2ccc(-c3ccc(OC)cc3C(=O)N3CC(c4nc(-c5ncccn5)no4)C3)c(F)c2)CC1,MBRZTDISXPVXQT-UHFFFAOYSA-N
+rxn:4:221176:222725,CCNS(=O)(=O)c1ccc(-c2cnc(OCC3CCCN(c4cc(C(F)(F)F)nc(C)n4)C3)nc2)c(C(F)(F)F)c1,CKFRHDJZBOIAIY-UHFFFAOYSA-N
+rxn:4:221178:222628,c1nc(N2CCC(COc3ccc(C4CC4)nn3)CC2)ncc1-c1cc(C2CCC2)nc(C2CCCNC2)c1,KXAZGYPPYHSSQO-UHFFFAOYSA-N
+rxn:4:221184:224569,Cc1cc(C)c(C#N)c(N2CCCC(COc3ncc(-c4cc(F)cc(OCC5CCCCC5)c4)cn3)C2)n1,YSSRUFPFDFZTEF-UHFFFAOYSA-N
+rxn:4:221184:225177,Cc1cc(C)c(C#N)c(N2CCCC(COc3ncc(-c4ccc(CN5CCSCC5)c(F)c4)cn3)C2)n1,JPFOHWNRQRKJFL-UHFFFAOYSA-N
+rxn:4:221185:224569,Cc1cc(C)c(C#N)c(N2CCC(COc3ncc(-c4cc(F)cc(OCC5CCCCC5)c4)cn3)CC2)n1,XFKCIQXAWNFFDD-UHFFFAOYSA-N
+rxn:4:221185:224653,Cc1cc(C)c(C#N)c(N2CCC(COc3ncc(-c4ccc(Cl)cc4OCC4CCCCO4)cn3)CC2)n1,SJQJNXIQQQRWIN-UHFFFAOYSA-N
+rxn:4:221185:225179,Cc1cc(C)c(C#N)c(N2CCC(COc3ncc(-c4cccc(Cl)c4CN4CCOCC4)cn3)CC2)n1,QNSQWOHANARFTL-UHFFFAOYSA-N
+rxn:4:221185:225188,Cc1cc(C)c(C#N)c(N2CCC(COc3ncc(-c4ccc(Cl)c(CN5CCOCC5)c4)cn3)CC2)n1,UCVRLNSOVMIXDH-UHFFFAOYSA-N
+rxn:4:221194:223278,CC(C)c1nc(S(=O)(=O)N2CCC(Oc3ncc(-c4cnn(C5CCNCC5)c4)cn3)CC2)cn1C,XTOXKWWDQQWMFJ-UHFFFAOYSA-N
+rxn:4:221194:224163,Cc1c(-c2cnc(OC3CCN(S(=O)(=O)c4cn(C)c(C(C)C)n4)CC3)nc2)ccc2c1cnn2C1CCCCO1,LCERVAHYPOAKRI-UHFFFAOYSA-N
+rxn:4:221207:223579,Cc1cc(N2CCOCC2)nc(N2CCN(CCc3ccc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5C)cc4)cc3)CC2)n1,AIFVNFMSZXGIDX-UHFFFAOYSA-N
+rxn:4:221209:223775,COc1ccc2c(c1)c(-c1ccc(CCN3CCN(c4cc(N5CCOCC5)nc(C)n4)CC3)cc1)cn2C(=O)OC(C)(C)C,UWTPTLHYYUSXFH-UHFFFAOYSA-N
+rxn:4:221214:222679,CCN(CC)C(=O)Cn1c(-c2cc(NC(=O)OC(C)(C)C)ccc2OC)nc2c1c(=O)n(C)c(=O)n2C,CDGZLWRJNYQORR-UHFFFAOYSA-N
+rxn:4:221232:223973,CC1CCCN(c2ccc(-c3cnc(OCC4CCCN(c5nc6c(cc5C#N)COCC6)C4)nc3)c(C(F)(F)F)c2)C1,BOXULXLGRKLENF-UHFFFAOYSA-N
+rxn:4:221240:223670,Cn1nc2c(c1CN1CCCC(COc3ncc(-c4cccnc4N4CCN(C(=O)OC(C)(C)C)CC4)cn3)C1)CCC2,OKDMYLMYIIOHHJ-UHFFFAOYSA-N
+rxn:4:221250:226514,CCc1cnc(C(=O)OC)cc1-c1ccc(C2=NN(C(=O)CN3CCCCC3)C(c3nc4ccccc4[nH]3)C2)cc1,GLMAGTRIPWGPKD-UHFFFAOYSA-N
+rxn:4:221275:224762,CC1CN(c2ccc(-c3ccc(C(=O)N4CCOCC4)c(F)c3)cc2)c2nc3c(c(=O)n(CCCc4ccccc4)c(=O)n3C)n2C1,VRHRGTBJSDRGDF-UHFFFAOYSA-N
+rxn:4:221395:223490,Cc1ccc(-c2cnc(N3CCC(Cn4cnc(C5CC5)cc4=O)CC3)nc2)cc1S(=O)(=O)N1CCN(C(=O)OC(C)(C)C)CC1,LKEVVBMGGLABME-UHFFFAOYSA-N
+rxn:4:221396:223598,O=C(c1cc(-c2ccc(OCCN3CCC4(CC3)OCCO4)c(F)c2)ccc1-n1cnnn1)N1CCC(c2ccccc2)CC1,BAOQKZFQPYFKKO-UHFFFAOYSA-N
+rxn:4:221416:223102,CC(C)(C)NS(=O)(=O)c1sccc1-c1ccc(C(=O)N2CCN(c3ccc(N4CCCCC4)nn3)CC2)o1,NMCVHMWSTNAVCB-UHFFFAOYSA-N
+rxn:4:221419:223784,CCN1CCN(CCOc2ccc(-c3cnc(N4CCC(Cn5nc(C(C)(C)C)ccc5=O)CC4)nc3)cc2F)CC1,SNIXUPJUBPTWRU-UHFFFAOYSA-N
+rxn:4:221420:222967,CC(C)CNC(=O)c1cccc(-c2ccccc2C(=O)N2CCN(c3ccc(N4CCOCC4)nn3)CC2)c1,OGAWXYZVZUNLKR-UHFFFAOYSA-N
+rxn:4:221429:222741,c1cc(N2CCOCC2)nc(N2CCN(Cc3ccc(-c4cc(C5CC5)nc(C5CCCNC5)c4)cc3)CC2)n1,ZXFWPQXVNCBNGB-UHFFFAOYSA-N
+rxn:4:221456:228103,Cc1cc(N2CCCCC2)nc(N2CCN(S(=O)(=O)c3ccc(-c4cnc(CC(C)C)nc4)cc3)CC2)n1,GRHQRELKKAEQLG-UHFFFAOYSA-N
+rxn:4:221498:224396,Cc1cc(-c2c[nH]c3ncnc(N4CCN(C(=O)OC(C)(C)C)CC4)c23)ccc1S(=O)(=O)N1CCOCC1,OAMZWKHVNAAIRI-UHFFFAOYSA-N
+rxn:4:221594:223559,CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(-c3cnc(N4CC(Cn5ncccc5=O)C4)nc3)cc21,TWACYDKAHBZIEG-UHFFFAOYSA-N
+rxn:4:221649:223507,CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccccc2-c2cnn(CC3CN(c4ncnc5sccc45)C3)c2)CC1,WFGWDZYMNCZROS-UHFFFAOYSA-N
+rxn:4:221692:223523,CCN1CCN(S(=O)(=O)c2ccc(-c3cnn(CC4CN(c5ncnc6c5CCCC6)C4)c3)c3ccccc23)CC1,SCXASEKDVDRZFK-UHFFFAOYSA-N
+rxn:4:221692:223981,CCN1CCN(S(=O)(=O)c2ccc(-c3cnn(CC4CN(c5ncnc6c5CCCC6)C4)c3)cc2)CC1,LNTNKMQODUUOTA-UHFFFAOYSA-N
+rxn:4:221727:222584,O=C(c1cncc(-c2ccc(OCCCN3CCNCC3)c(F)c2)c1)N1CCN(c2cc3c(nn2)CCCC3)CC1,DXOAAWWZXSOZLE-UHFFFAOYSA-N
+rxn:4:221728:223532,Cn1nc(C2CCN(c3nc4ccc(-c5cc(F)cc(CN6CCN(C(=O)OC(C)(C)C)CC6)c5)cc4s3)CC2)n(C2CC2)c1=O,UUVFWQMYWLDUKW-UHFFFAOYSA-N
+rxn:4:221925:224962,CCOc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccccc5-c5ccccc5COC5CCOCC5)no4)C3C2=O)cc1,BIVFUQPHQKWHNL-UHFFFAOYSA-N
+rxn:4:221929:222804,Cc1cn2c3c(=O)n(Cc4ccc(-c5ccc(NC6CCS(=O)(=O)CC6)cc5)cc4)c(=O)n(C)c3nc2n1CCCN1CCOCC1,AAKRLOSVAJADGP-UHFFFAOYSA-N
+rxn:4:221950:223888,CC(C)(C)OC(=O)N1CCCc2ccc(-c3cnc(OC4CCN(C(=O)c5cnn(-c6ccccc6)n5)CC4)nc3)cc21,PKYVELWYRBEIKH-UHFFFAOYSA-N
+rxn:4:221977:224056,CCC[C@H]1CC[C@H](c2ccc(-c3cnc(OCC4CCCN(c5nccn6nc(C7CC7)cc56)C4)nc3)c(F)c2)CC1,VHXSLYVQYADUHV-ANRZFKABSA-N
+rxn:4:221998:223638,Cn1ncnc1CN1CC(Cn2cc(-c3cccc(C4CCCN(C(=O)OC(C)(C)C)C4)c3)cn2)C1,HVTPLUHLJZUFOD-UHFFFAOYSA-N
+rxn:4:222054:227467,COCCOc1cnccc1-c1ccc(C(=O)N2CCN(c3ccc(N4CCN(C)CC4)nn3)CC2)o1,YYTFPKRDFUOWHP-UHFFFAOYSA-N
+rxn:4:222060:224171,Cc1nn(-c2ccc(N3CCN(S(=O)(=O)c4ccc(-c5ccc(OCCCN6CCCC6)c(F)c5)cc4)CC3)nn2)c(C)c1C,ZDQJXIDQYUSEEK-UHFFFAOYSA-N
+rxn:4:222102:225228,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6ccc(N7CCN(C)CC7)cc6F)cc5)no4)C3C2=O)cc1,XFRRZIJGPWAKOF-UHFFFAOYSA-N
+rxn:4:222108:222892,COc1cc(N2CCNCC2)ccc1-c1ccc(-c2noc(CN3N=NC4C(=O)N(c5ccc(C)c(F)c5)C(=O)C43)n2)cc1,XBJQLDZHLMDKBJ-UHFFFAOYSA-N
+rxn:4:222120:225982,Cc1ccc(N2C(=O)C3N=NN(Cc4nc(-c5ccc(-c6cnc(N7CCOCC7)cc6F)cc5)no4)C3C2=O)cc1C,NOQQLWFQNMEITP-UHFFFAOYSA-N
+rxn:4:222175:223592,Cn1c(N2CC(Cn3cc(-c4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cc4Cl)cn3)C2)nc2cccnc21,YHJPFSWAADHSKZ-UHFFFAOYSA-N
+rxn:4:222184:222584,Cn1nc2cc(-c3ccc(OCCCN4CCNCC4)c(F)c3)ccc2c1C(=O)N1CCC(n2ccnn2)CC1,RKCWIQWROPSYDY-UHFFFAOYSA-N
+rxn:4:222229:223523,CCN1CCN(S(=O)(=O)c2ccc(-c3cnc(N4CCN(c5ncnc6c5CCCC6)CC4)nc3)c3ccccc23)CC1,XKWUVQLEQRBYOA-UHFFFAOYSA-N
+rxn:4:222229:223983,CCN1CCN(S(=O)(=O)c2ccccc2-c2cnc(N3CCN(c4ncnc5c4CCCC5)CC3)nc2)CC1,TUXIMWMECOZYSV-UHFFFAOYSA-N
+rxn:4:222229:224127,CCN1CCN(C(C)c2ccc(-c3cnc(N4CCN(c5ncnc6c5CCCC6)CC4)nc3)cc2)CC1,DGNSBUUDQPEBEY-UHFFFAOYSA-N
+rxn:4:222229:224377,CN1CCN(S(=O)(=O)c2ccc(-c3cnc(N4CCN(c5ncnc6c5CCCC6)CC4)nc3)cc2)CC1,KNTVRPFBTMJDOC-UHFFFAOYSA-N
+rxn:4:222229:224379,CN1CCN(S(=O)(=O)c2ccccc2-c2cnc(N3CCN(c4ncnc5c4CCCC5)CC3)nc2)CC1,XXVIOQDQYMBRBM-UHFFFAOYSA-N
+rxn:4:222235:224198,CCN1CCN(Cc2ccc(-c3ccc(Cn4c(=O)c5c(nc6n5C(C)C(C)=NN6C)n(C)c4=O)cc3)c(F)c2)CC1,XPBAUIWZCFMCGB-UHFFFAOYSA-N
+rxn:4:222331:224607,C[Si](C)(C)CCOC(=O)c1ccc(-c2cnc(N3CCN(c4nccc(N5CCOCC5)n4)CC3)nc2)cc1,HOOQDVDNXHIODY-UHFFFAOYSA-N
+rxn:4:222331:224917,Cc1cc(N2CCC(C)CC2)ccc1-c1cnc(N2CCN(c3nccc(N4CCOCC4)n3)CC2)nc1,CYZIPOOCRBFYPA-UHFFFAOYSA-N
+rxn:4:222348:224657,Cc1nnc2ccc(N3CC4CN(C(=O)c5cncc(-c6cccc(O[Si](C)(C)C(C)(C)C)c6F)c5)CC4C3)nn12,AVLUKQXVWVQDSD-UHFFFAOYSA-N
+rxn:4:222364:223504,CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc(N4CCC(Cn5nc(-n6cncn6)ccc5=O)CC4)nc3)cc2[N+](=O)[O-])CC1,LSDUAIHURZNBMO-UHFFFAOYSA-N
+rxn:4:222364:223688,CCN1CCN(S(=O)(=O)c2ccc(OC)c(-c3cnc(N4CCC(Cn5nc(-n6cncn6)ccc5=O)CC4)nc3)c2)CC1,QSAQACFAQQTULJ-UHFFFAOYSA-N
+rxn:4:222367:223810,Cc1cc(-c2cnc(N3CCN(c4ncnc5c4ncn5CC4CCCO4)CC3)nc2)cc(C)c1S(=O)(=O)N1CCC(C)CC1,WGGYOOAEQWOPQB-UHFFFAOYSA-N
+rxn:4:222367:223997,Cc1cc(-c2cnc(N3CCN(c4ncnc5c4ncn5CC4CCCO4)CC3)nc2)cc(C)c1S(=O)(=O)N1CCOCC1,KBGPOQOGPWTCKE-UHFFFAOYSA-N
+rxn:4:222378:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCN(c5ncnc6c5ncn6CC)CC4)nc3)ccc2OC)CC1,CYZLGNHLRSEWBH-UHFFFAOYSA-N
+rxn:4:222378:223695,CCn1cnc2c(N3CCN(c4ncc(-c5cccc(S(=O)(=O)N6CCC7(CC6)OCCO7)c5)cn4)CC3)ncnc21,BXOCPILRWDHFGF-UHFFFAOYSA-N
+rxn:4:222378:223696,CCn1cnc2c(N3CCN(c4ncc(-c5ccc(S(=O)(=O)N6CCC7(CC6)OCCO7)cc5)cn4)CC3)ncnc21,LGAJXFMVHJMBAJ-UHFFFAOYSA-N
+rxn:4:222379:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCN(c5ncnc6c5ncn6C5CC5)CC4)nc3)ccc2OC)CC1,RZWHPPSKMXUKBE-UHFFFAOYSA-N
+rxn:4:222379:223810,Cc1cc(-c2cnc(N3CCN(c4ncnc5c4ncn5C4CC4)CC3)nc2)cc(C)c1S(=O)(=O)N1CCC(C)CC1,LTFVKGKSAOJRIO-UHFFFAOYSA-N
+rxn:4:222379:223831,COc1ccc(-c2cnc(N3CCN(c4ncnc5c4ncn5C4CC4)CC3)nc2)cc1S(=O)(=O)N1CCC(C)CC1,SQIQFSNRCIUMLD-UHFFFAOYSA-N
+rxn:4:222379:223834,Cc1cc(-c2cnc(N3CCN(c4ncnc5c4ncn5C4CC4)CC3)nc2)cc(C)c1S(=O)(=O)N1CCN(C)CC1,KDWRXODOPBWPRY-UHFFFAOYSA-N
+rxn:4:222379:223839,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1cnc(N2CCN(c3ncnc4c3ncn4C3CC3)CC2)nc1,AVMFTMSLRZXVDZ-UHFFFAOYSA-N
+rxn:4:222379:223840,COc1ccc(-c2cnc(N3CCN(c4ncnc5c4ncn5C4CC4)CC3)nc2)cc1S(=O)(=O)N1CCN(C)CC1,UYMXXYGMRWPJAM-UHFFFAOYSA-N
+rxn:4:222379:223992,Cc1ccc(-c2cnc(N3CCN(c4ncnc5c4ncn5C4CC4)CC3)nc2)cc1S(=O)(=O)N1CCN(C)CC1,BDFARBSTSLWJFA-UHFFFAOYSA-N
+rxn:4:222383:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCN(c5ncnc6c5ncn6C)CC4)nc3)ccc2OC)CC1,HIPIQWVWRCAZDN-UHFFFAOYSA-N
+rxn:4:222384:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCN(c5ncnc6ncn(C)c56)CC4)nc3)ccc2OC)CC1,KOIDMRBOPXKKJL-UHFFFAOYSA-N
+rxn:4:222385:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCCN(c5ccc6nnc(C)n6n5)CC4)nc3)ccc2OC)CC1,RFTOZAAQBAOKJZ-UHFFFAOYSA-N
+rxn:4:222387:223689,CCN1CCN(S(=O)(=O)c2cc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)ccc2OC)CC1,ANFIEFYYZQIRGW-UHFFFAOYSA-N
+rxn:4:222387:223831,COc1ccc(-c2cnc(N3CCOC(Cn4nnc5ncc(-c6cnn(C)c6)nc54)C3)nc2)cc1S(=O)(=O)N1CCC(C)CC1,ZZZPAQDOFZSIJX-UHFFFAOYSA-N
+rxn:4:222387:223838,CN(C)S(=O)(=O)N1CCN(c2ccc(-c3cnc(N4CCOC(Cn5nnc6ncc(-c7cnn(C)c7)nc65)C4)nc3)cc2)CC1,NKACAIAEOLEIHN-UHFFFAOYSA-N
+rxn:4:222387:223839,COc1ccc(S(=O)(=O)N2CCN(C)CC2)cc1-c1cnc(N2CCOC(Cn3nnc4ncc(-c5cnn(C)c5)nc43)C2)nc1,DEKPEEHUIOLADR-UHFFFAOYSA-N
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+rxn:5:178467:228097:225636,CCOC(=O)C1=Cc2cc(-c3ccnc(N4CCC(C)CC4)c3)cc(-c3cncc(CN(C)C)c3)c2OC1,VRYJRHAPMXJIHR-UHFFFAOYSA-N
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+rxn:5:178556:223002:226329,N#CC1(c2ccc(-c3ccc(-c4ccc(C5CCNCC5)cc4F)c(COc4ccc5c(c4)C(=O)CCC5)c3)cc2F)CC1,JGCAILAERVGCLR-UHFFFAOYSA-N
+rxn:5:178556:225435:226426,CC1CCN(c2ccc(-c3ccc(-c4ccccc4CN4CCCCC4)c(COc4ccc5c(c4)C(=O)CCC5)c3)s2)CC1,HQWJOCFAURFWIM-UHFFFAOYSA-N
+rxn:5:178556:225438:226137,CC(C)c1ncc(C2CC2)cc1-c1ccc(-c2ccc(C(C)N3CCCC3)cc2)c(COc2ccc3c(c2)C(=O)CCC3)c1,OLBAVFGHNRZKCZ-UHFFFAOYSA-N
+rxn:5:179629:223058:222995,COc1ccc(-c2cc(F)nc(C3CCCNC3)c2)c(S(C)(=O)=O)c1-c1cccc(N2CCCC(O)C2)c1,SYHHFLGAAHGXGM-UHFFFAOYSA-N
+rxn:5:180021:226414:225987,COc1c(-c2ccc(C3=NCCCO3)cc2)cc(C2OCCO2)cc1-c1ccc(N2CCCS2(=O)=O)cc1,QAUATSXVQRUBHX-UHFFFAOYSA-N
+rxn:5:180022:225985:227119,COc1c(-c2cc(C3CCCCC3)cs2)ccc(-c2cccc(N3CCCS3(=O)=O)c2)c1C1OCCO1,WLURQULGMRICQJ-UHFFFAOYSA-N
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+rxn:5:180506:225821:225886,CC(C)(C)c1cc(-c2ccc(C3CC3)c(C(F)(F)F)c2)c(-c2ccc3c(ccn3S(C)(=O)=O)c2)c(C2OCCO2)c1,BMOHTUZVKNWHEE-UHFFFAOYSA-N
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+rxn:5:190197:225439:228292,CC(c1cccc(-c2cc(-c3ccnc4c3OCCO4)ccc2CN(C)C2CCOCC2)c1)N1CCCC1,QQUGZGVYTSIDJE-UHFFFAOYSA-N
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+rxn:5:190201:223065:222417,CC1CN(CCc2cc(-c3ccc(N4CCNCC4)cc3F)ccc2-c2cnc(=O)[nH]c2C(C)C)CCO1,ROXXIFOJCYDMCV-UHFFFAOYSA-N
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+rxn:5:190264:227530:227346,CCCc1cc(F)c(-c2ccc(CC(=O)N3CCC(C)CC3)cc2-c2cc(C(=O)OC)ccc2F)c(F)c1,XXQTYUGXYZJCEI-UHFFFAOYSA-N
+rxn:5:190264:227772:223203,CC1CCN(C(=O)Cc2ccc(-c3cccc(C4(O)CCC4)c3)c(-c3cncc(OC(F)(F)F)c3)c2)CC1,AIAWKCRVPQSXGO-UHFFFAOYSA-N
+rxn:5:190265:225439:226038,COc1cc(C(F)(F)F)c(F)cc1-c1ccc(CC(=O)N2CCCC(C)C2)cc1-c1cccc(C(C)N2CCCC2)c1,OHVNUFLOLLESQM-UHFFFAOYSA-N
+rxn:5:190265:225886:226331,CC1CCCN(C(=O)Cc2ccc(-c3ccc(C4(C#N)CC4)cc3F)c(-c3ccc4c(ccn4S(C)(=O)=O)c3)c2)C1,RWPLXEZRWIAGOR-UHFFFAOYSA-N
+rxn:5:190299:223149:225601,CCOc1cc2cn[nH]c2cc1-c1ccc(OC)c(C=C2SC(=O)N(c3ccc(-c4ccc(C5(C#N)CCC5)cc4F)cc3)C2=O)c1,CRFRYRATWZBNIW-UHFFFAOYSA-N
+rxn:5:190307:225407:225886,CC1CCN(CCc2cc(-c3ccc(C4CCCCCC4)cc3)ccc2-c2ccc3c(ccn3S(C)(=O)=O)c2)CC1,MQISUVTXENDXTE-UHFFFAOYSA-N
+rxn:5:190307:225814:225886,CC1CCN(CCc2cc(-c3cccc(C4(C(F)(F)F)CC4)c3)ccc2-c2ccc3c(ccn3S(C)(=O)=O)c2)CC1,XFIIFRLEKCHKFC-UHFFFAOYSA-N
+rxn:5:190336:223436:226575,CNc1ccc(-c2cc(C(=O)N3CCCC(C)C3)cc(-c3ccc(C(=O)N(C)C)c(F)c3)c2OC)c(F)n1,NUAPZRLCWWOZAS-UHFFFAOYSA-N
+rxn:5:190336:226916:227932,COCc1ccc(C)c(-c2cc(C(=O)N3CCCC(C)C3)cc(-c3cccc(C4=CCCC4)c3)c2OC)c1,GYTBELCLXUMUAH-UHFFFAOYSA-N
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+rxn:5:190740:225600:225593,CCOC(=O)c1cnc2c(C)cc(-c3cccnc3OC3CCCCC3)cc2c1-c1cc(F)cc(CN2CCCC2)c1,WLENAEPFUQCUEN-UHFFFAOYSA-N
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