Added 294 molecules from epoch 17718 for Q9BY41

Q9BY41_molecules.csv

@@ -34777,3 +34777,297 @@ rxn:2:94875:151596,CC(CCCCn1c(=O)c2ncn(C)c2n(C)c1=O)NCC1CN(C)CC1(F)F,SCSQIBMSYNY
 rxn:2:99192:153335,CCS(=O)(=O)c1ccc(C(Nc2ccc(N3CCN(C(C)(C)C)CC3)cc2)C2CCCC2)cc1,GALSDPNLLBYMHJ-UHFFFAOYSA-N
 rxn:3:44822:6403:129999,CN1CCN(c2ncc(-c3cn(CCC#Cc4cc(C(=O)Nc5ccccc5OS(=O)(=O)F)c(F)cn4)nn3)cn2)CC1,BPRNYZJCYSFJAP-UHFFFAOYSA-N
 rxn:3:49485:7075:69415,CC(C)c1cc(NC(=O)C2CC(n3cc(-c4cccnc4N4CCN(C)CC4)nn3)C2)ccc1OS(=O)(=O)F,IGSVHXXCSONOCQ-UHFFFAOYSA-N
+rxn:2:100207:153335,CCS(=O)(=O)c1ccc(C(Nc2ccc(N3CCC4(CC3)CN(C)C4)cc2)C2CCCC2)cc1,ADVFGFKHTLUELS-UHFFFAOYSA-N
+rxn:2:100234:144460,CCC(NC1(c2nc(N3CCOCC3)n[nH]2)CC1)c1cccc(C2C(CSC(C)=O)C2(F)F)c1,GMXDLBPHQWHLJU-UHFFFAOYSA-N
+rxn:2:100815:155634,Cc1cccc(N2CCC(C)CC2)c1NC(c1ccc(S(=O)(=O)C(C)C)cc1)C1CCC1,VRCSGIPFRZNORY-UHFFFAOYSA-N
+rxn:2:101516:152220,CCn1c(C)cc(C(CS(C)(=O)=O)N[C@H](c2ccc(N3CCCC3)cc2)C2CC2)c1C,JLRRRHMKVILSOS-BBMPLOMVSA-N
+rxn:2:101873:126600,Cc1ccc(C(C)NC2CCN(c3cc(C4CCOCC4)ncn3)C2)c(OS(=O)(=O)F)c1,LFTHRZSLHXNWIL-UHFFFAOYSA-N
+rxn:2:102484:126409,CCCC(CCS(C)(=O)=O)N[C@H](c1ccc(N2CCCCC2)cc1)C1CC1,NNNOXARAQMXSRC-IAXKEJLGSA-N
+rxn:2:102484:140699,CCCC(CS(=O)(=O)F)N[C@H](c1ccc(N2CCCCC2)cc1)C1CC1,GCSDAWASKWGNIK-IJHRGXPZSA-N
+rxn:2:102484:153335,CCS(=O)(=O)c1ccc(C(N[C@H](c2ccc(N3CCCCC3)cc2)C2CC2)C2CCCC2)cc1,FXPCAAQCEHSCID-XIJSCUBXSA-N
+rxn:2:102696:172736,CC(NC1CCC(S(C)(=O)=O)CC1)c1cc2c(cc1-c1cccc(C3CC3)c1)OCCO2,BCYJSWKTBPBLSU-UHFFFAOYSA-N
+rxn:2:103137:161224,CCC(CC)c1nc2n(n1)CC(C)CC2NC(c1c[nH]c(C(=O)/N=C/N(C)C)c1)c1ccccc1C,GGPGXRIYMQXGFE-OCSSWDANSA-N
+rxn:2:103137:161879,CCC(CC)c1nc2n(n1)CC(C)CC2NC(c1c[nH]c(C(=O)N=CN(C)C)c1)c1ccccc1C,GGPGXRIYMQXGFE-UHFFFAOYSA-N
+rxn:2:103320:78973,CC(C)c1ccc(N2CCC(NCc3ccc(N4CCS(=O)(=O)CC4)nc3)C2(C)C)cc1,NBOKTDCTQCOAPH-UHFFFAOYSA-N
+rxn:2:103458:118209,CCCN1CCOc2ccc(C(CC)NCc3cccc(N4CCS(=O)(=O)CC4)n3)cc21,UMKDBLZWZJQRBO-UHFFFAOYSA-N
+rxn:2:103841:128727,CCC(Nc1ccc(C2(S(C)(=O)=O)CC2)nc1)C1CCN(C(CC)CC)CC1,CNUHNRQXAWUNEP-UHFFFAOYSA-N
+rxn:2:104051:135476,CCC(C)Cn1c(=O)c(NC(c2ccc3c(c2)OC(C)CC(C)O3)C2CC2)cn(C)c1=O,JMJMVOUFSNDHGN-UHFFFAOYSA-N
+rxn:2:104656:162580,CCC(NCC1(Oc2ccc3c(c2)OCCO3)CC1)c1ccc(N2CCS(=O)(=O)CC2)nc1,FENISYVOFAEHHU-UHFFFAOYSA-N
+rxn:2:105181:126600,Cc1ccc(C(C)NCC(C)(C)c2nc(C3CCCN(C)C3)c[nH]2)c(OS(=O)(=O)F)c1,YKHZCAAMJNAYQN-UHFFFAOYSA-N
+rxn:2:105350:102337,CC1(C)C(NCc2ccnc(N3CCS(=O)(=O)CC3)n2)CCN1c1ccc2c(c1)OCCO2,DHXHALLTAKUVKT-UHFFFAOYSA-N
+rxn:2:105350:122248,CCCN1CCCOc2ccc(C(C)NCc3ccnc(N4CCS(=O)(=O)CC4)n3)cc21,XCKYKHGSRJCBJD-UHFFFAOYSA-N
+rxn:2:105354:117066,CC(NC(C)C1CCN(CC2CC2)CC1)c1ccc(OS(=O)(=O)[O-])cc1,RHPYPVUPKTXUPU-UHFFFAOYSA-M
+rxn:2:105456:162580,CCC(NCc1ccc(N2CCC(C)CC2)c(C)c1)c1ccc(N2CCS(=O)(=O)CC2)nc1,KDNRBUKECHERLG-UHFFFAOYSA-N
+rxn:2:106245:128441,CCCC1CCN(c2ccc(C)c(NC(CCS(=O)(=O)F)C3CC3)c2)CC1,QZZGTXTVNUVKCM-UHFFFAOYSA-N
+rxn:2:106427:73911,CCOc1ccc(C(CS(C)(=O)=O)NCC2c3ccc(N4CCCC4)cc3CCN2C)cc1,MPQIDWUUBRAREW-UHFFFAOYSA-N
+rxn:2:106992:110753,CCC(NCCC1(S(C)(=O)=O)CC1)C1CCN(c2ccc3c(c2)OCO3)C1,ZSIORKXKSMMJAJ-UHFFFAOYSA-N
+rxn:2:107296:149822,CCC(Nc1nc(N2CCCCCC2)ns1)c1ccc(C2C(CSC(C)=O)C2(F)F)cc1,BNKDMJCAOIYAQQ-UHFFFAOYSA-N
+rxn:2:107980:126600,Cc1ccc(C(C)Nc2c(C3CCC3)cnn2C(C)C2CC2(F)F)c(OS(=O)(=O)F)c1,JZUAGFQZTIVFAR-UHFFFAOYSA-N
+rxn:2:108081:143384,CCS(=O)(=O)Cc1ncc(NC2CCN(c3ccc4c(c3)OCCO4)C(C)(C)C2)n1C,FZRWUNCGYCBHRP-UHFFFAOYSA-N
+rxn:2:108612:159913,Cc1c(C(C)(C)S(C)(=O)=O)n[nH]c1NC(Oc1ccc2c(c1)OCCCC2=O)C(C)(C)C,UVHNBUKYPXHNER-UHFFFAOYSA-N
+rxn:2:109304:142884,CC(C)(C)[Si](C)(C)OC1CCC1NCCC1C(c2cc3cn[nH]c3cn2)C1(F)F,MZIKKLXPDCGOCN-UHFFFAOYSA-N
+rxn:2:109304:146448,CC(C)(C)[Si](C)(C)OC1CCC1NCCC1C(c2cnc3[nH]ccc3n2)C1(F)F,MHUAHEVHDAOKCA-UHFFFAOYSA-N
+rxn:2:109357:90147,Cc1cc(C2CCN(C)C2)nc(CC(C)(C)NC(c2ccc(S(=O)(=O)F)cc2)C2CC2)n1,PJFQLRBIGKWVJP-UHFFFAOYSA-N
+rxn:2:110003:152220,CCn1c(C)cc(C(CS(C)(=O)=O)Nc2ccc(N3CCC(N(C)C)CC3)nc2)c1C,FLSNJLPLLOAYEP-UHFFFAOYSA-N
+rxn:2:110308:117066,CC(N[C@H](c1nnc(C2CCCC2)o1)C1CCCCC1)c1ccc(OS(=O)(=O)[O-])cc1,ZAWVNTRYJGDVPZ-MBABXSBOSA-M
+rxn:2:110443:94440,CCC(NCc1nc(C2(S(C)(=O)=O)CCC2)no1)c1ccc(N2CCN(C)CC2)nc1,IAZMNRQSUQUHKB-UHFFFAOYSA-N
+rxn:2:110715:132258,Cc1cccc(C(Nc2cc(CC(C)(C)C)nn2C2CCCCC2)C(C)S(C)(=O)=O)c1,JTXDDPDWFIWBRC-UHFFFAOYSA-N
+rxn:2:111080:151806,CCN1CCN(c2cc3c(cc2NC(CS(C)(=O)=O)c2ccc4c(c2)CCC4)OCO3)CC1,WACBMRSFBMDEQG-UHFFFAOYSA-N
+rxn:2:111080:163743,CCN1CCN(c2cc3c(cc2NC(c2cccc(S(C)(=O)=O)c2)C2CCC2)OCO3)CC1,ORHAEGAMNQNCBI-UHFFFAOYSA-N
+rxn:2:111489:73038,CCC(Nc1cccc(N2CCS(=O)(=O)CC2)c1)c1cnc(N2CCN(CC)CC2)cc1C,PAVGBMYEGKSLCB-UHFFFAOYSA-N
+rxn:2:111489:80298,Cc1c2c(nn1COCC[Si](C)(C)C)C(Nc1cccc(N3CCS(=O)(=O)CC3)c1)CC2,ZRBKJFNBXGNAMP-UHFFFAOYSA-N
+rxn:2:112174:147883,Cc1nc2nc(N3CCOCC3)[nH]c(=O)c2cc1C(C)Nc1ccc(N2CCC(C(C)(F)F)CC2)nc1,FWENFJCQKLAJRW-UHFFFAOYSA-N
+rxn:2:112174:154283,Cc1nc2nc(N3CCCC3)[nH]c(=O)c2cc1C(C)Nc1ccc(N2CCC(C(C)(F)F)CC2)nc1,JVIPMWRMAPWDQT-UHFFFAOYSA-N
+rxn:2:112174:168553,Cc1nc2nc(N3CCCCC3)[nH]c(=O)c2cc1C(C)Nc1ccc(N2CCC(C(C)(F)F)CC2)nc1,SCRMJHIBEYAVGY-UHFFFAOYSA-N
+rxn:2:112628:79791,CSc1ccc(C(CS(C)(=O)=O)Nc2ccc(OCC(C)C)cc2N2CCCCC2)cc1,BUWQNIUQRVLLPL-UHFFFAOYSA-N
+rxn:2:113362:78354,CCS(=O)(=O)c1ccc(N(C)C)c(NC2CCN(c3cc(N4CCN(C)CC4)ncn3)C2)c1,WUUSNJVBEJHZFP-UHFFFAOYSA-N
+rxn:2:114012:113238,CCC(NC1(c2nc(C(C)C)cc(=O)[nH]2)CCCCC1)C(F)C(F)(F)Sc1ccccc1,ATHOFCJCJSVNJB-UHFFFAOYSA-N
+rxn:2:114042:168741,CC(=O)c1ccc(C)c(C2C(CSC(C)Nc3cc(=O)[nH]c(N4CCCCC4)n3)C2(F)F)c1,ZCNCDMHZHHNZDJ-UHFFFAOYSA-N
+rxn:2:114215:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCC1(N(C)Cc2cnn(C)c2)CCN(C)C1,MVJSAHVEXPNYDS-UHFFFAOYSA-N
+rxn:2:114433:117066,CC(NC(C1CCCCC1)C1CCCC1)c1ccc(OS(=O)(=O)[O-])cc1,UJYKCLRVABVWRH-UHFFFAOYSA-M
+rxn:2:115807:128616,CCC(Nc1cccnc1N1CCC(C(C)(F)F)CC1)Oc1[nH]c(C)c(C(C)=O)c1C,QZRJEWMMQOCDJD-UHFFFAOYSA-N
+rxn:2:115807:147883,Cc1nc2nc(N3CCOCC3)[nH]c(=O)c2cc1C(C)Nc1cccnc1N1CCC(C(C)(F)F)CC1,QBLXUEATXYULKE-UHFFFAOYSA-N
+rxn:2:115807:156788,CC(Nc1cccnc1N1CCC(C(C)(F)F)CC1)c1ccc(S(=O)(=O)C2CCCC2)cc1,MLQYINGNOMKICE-UHFFFAOYSA-N
+rxn:2:115910:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)NOCC1CCC(F)(F)CC1,CTZCHVYCOISPNH-UHFFFAOYSA-N
+rxn:2:115989:134826,O=S(=O)(F)c1ccccc1C(F)(F)CNC1CC2CCC(C1)N2c1ccc2c(c1)OCO2,PBEDSUURWMYOJO-UHFFFAOYSA-N
+rxn:2:116124:148294,CC(C)(C)C(Nc1c(OC2CCC2)ccnc1OC1CCC1)c1cccc(S(C)(=O)=O)c1,VESXPYQZICIVED-UHFFFAOYSA-N
+rxn:2:116433:80618,CCC(C)c1ccc(C(C#CN2CCCC2)Nc2ncc(S(C)(=O)=O)c(C3CC3)n2)cc1,OONUFNMGWRNOPN-UHFFFAOYSA-N
+rxn:2:116492:155634,CC1CCN(c2cc(NC(c3ccc(S(=O)(=O)C(C)C)cc3)C3CCC3)nc(C3CC3)n2)CC1,CRUDXISNBRJYNK-UHFFFAOYSA-N
+rxn:2:116720:126600,Cc1ccc(C(C)NCC2CCN(c3cc(C(C)(C)C)[nH]n3)CC2)c(OS(=O)(=O)F)c1,UCIVXUJHDCRDGR-UHFFFAOYSA-N
+rxn:2:117066:115847,CC(NCC1CCN(C(C2CC2)C2CC2)C1)c1ccc(OS(=O)(=O)[O-])cc1,NPXOVPPHNSBGPB-UHFFFAOYSA-M
+rxn:2:117066:132737,CC(N[C@H]1CC[C@@H]1CN1CCC(F)(F)CC1)c1ccc(OS(=O)(=O)[O-])cc1,XRYZMMWJUXKGGZ-RHBCBLIFSA-M
+rxn:2:117066:133419,CC(NC(c1n[nH]c(=O)[nH]1)C1C2CC3CC(C2)CC1C3)c1ccc(OS(=O)(=O)[O-])cc1,BRAWZFDXJYJJDI-UHFFFAOYSA-M
+rxn:2:117066:135182,CC(NC(C)C1CCCN(C2CCC2)C1)c1ccc(OS(=O)(=O)[O-])cc1,UMNBUDLXUVGCJO-UHFFFAOYSA-M
+rxn:2:117326:142884,CC1(C#C[Si](C)(C)C)CCCCC1NCCC1C(c2cc3cn[nH]c3cn2)C1(F)F,OOJRSODVAIBPAO-UHFFFAOYSA-N
+rxn:2:117704:128727,CCC1CCCN(CC(Nc2ccc(C3(S(C)(=O)=O)CC3)nc2)c2cc(C)[nH]c2C)C1,SAYHWEYICSXSJR-UHFFFAOYSA-N
+rxn:2:118294:166079,Cc1ccc(N2CCCCCC2)c(NC(C)c2ccccc2OC2CS(=O)(=O)CC2N(C)C)c1,GURFIRVJQKHIBR-UHFFFAOYSA-N
+rxn:2:118714:122248,CCCN1CCCOc2ccc(C(C)NCCN3CCC(S(C)(=O)=O)CC3)cc21,BYTPVYXTIGGDAU-UHFFFAOYSA-N
+rxn:2:118714:144393,Cc1cc(-c2cc3c(cc2C(C)NCCN2CCC(S(C)(=O)=O)CC2)OCCO3)cs1,HXLUDOYIFAUDDL-UHFFFAOYSA-N
+rxn:2:118714:155246,Cc1cc(N2CCCCC2)ncc1C(NCCN1CCC(S(C)(=O)=O)CC1)c1ccccc1,CKNMFNAFONCPCG-UHFFFAOYSA-N
+rxn:2:118714:155809,CC(NCCN1CCC(S(C)(=O)=O)CC1)c1ccc(Oc2ccc3c(c2)OCCO3)nc1,GLDNASHTVLMJOU-UHFFFAOYSA-N
+rxn:2:118714:167827,Cc1cc(C)cc(C(NCCN2CCC(S(C)(=O)=O)CC2)c2ccc3c(c2)OCCO3)c1,VZGGNDJFTBHSOE-UHFFFAOYSA-N
+rxn:2:118714:169737,CSc1cccc(-c2ccc(C(C)NCCN3CCC(S(C)(=O)=O)CC3)c3c2OCO3)c1,FMYVVCALMLMFDZ-UHFFFAOYSA-N
+rxn:2:118714:170021,Cc1cc(-c2ccc3c(c2)OCCCO3)cc(C)c1C(C)NCCN1CCC(S(C)(=O)=O)CC1,YVAXMEWDRNMUHB-UHFFFAOYSA-N
+rxn:2:118714:171026,Cc1c(-c2ccc3c(c2)OCCCO3)cccc1C(C)NCCN1CCC(S(C)(=O)=O)CC1,RWIJIIXIAJRJLO-UHFFFAOYSA-N
+rxn:2:118714:171592,CCC(NCCN1CCC(S(C)(=O)=O)CC1)c1ccc(-c2ccc(N3CCCCC3)nc2)cc1,DWSLTGMSCZUABT-UHFFFAOYSA-N
+rxn:2:118714:172744,CC(C)Oc1ccc(-c2ccc(C(C)NCCN3CCC(S(C)(=O)=O)CC3)c3c2OCO3)cc1,JFHFJGSDEICAMY-UHFFFAOYSA-N
+rxn:2:118727:162580,CCC(NCC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(N2CCS(=O)(=O)CC2)nc1,MNZAWGPDLCBTMC-UHFFFAOYSA-N
+rxn:2:118840:155159,CC1CCCN(c2ccncc2CNC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)C1,BBAXHCDTHQALEC-UHFFFAOYSA-N
+rxn:2:118992:109142,CC(C)c1cc2c(c(C(CN(C)C)Nc3[nH]ncc3S(=O)(=O)C3CC3)c1)OCCCC2,LOBLINABQIBUMW-UHFFFAOYSA-N
+rxn:2:119063:82688,CCc1cc(C(CC2=NCCO2)NCc2nc(C3(S(C)(=O)=O)CC3)no2)ccc1OC,DCYUZIIVUFJSBL-UHFFFAOYSA-N
+rxn:2:119605:128441,CC[C@H](NC(CCS(=O)(=O)F)C1CC1)c1ccc(N2CCCCC2)cc1,IWWOSSWQRLGCFO-XJDOXCRVSA-N
+rxn:2:119643:117066,CC(NCCN(C1CCSCC1)C1CC1)c1ccc(OS(=O)(=O)[O-])cc1,WFYBGWSLYZXJTD-UHFFFAOYSA-M
+rxn:2:119857:170864,CC(NC1CCC2C(C1)C2(F)F)c1c(N2CCCC2)[nH]c2ccc(C(C)(C)C)cc12,WMBMEVFGNSTZND-UHFFFAOYSA-N
+rxn:2:120788:90147,CCC(C)(C)c1cc(N2CCC(NC(c3ccc(S(=O)(=O)F)cc3)C3CC3)CC2)ncn1,ZUGMHTRSRCLJLA-UHFFFAOYSA-N
+rxn:2:121029:149518,CC(NC1CCN(c2cc(CC(C)(C)C)ncn2)C1)c1ccc(N2CCS(=O)(=O)CC2)cc1,RZCXBXGJFLCLCD-UHFFFAOYSA-N
+rxn:2:121104:147317,Cc1ccc(S(=O)(=O)C(C)C)c(C(C)NC(C)(C)CCc2n[nH]c(C3CCCC3)n2)c1,CULVJXAMAIBASK-UHFFFAOYSA-N
+rxn:2:121655:126409,CCCC(CCS(C)(=O)=O)NC(c1ccc(N2CCCCC2)cc1)C1CC1,NNNOXARAQMXSRC-UHFFFAOYSA-N
+rxn:2:121655:80070,CCCCC(CS(C)(=O)=O)NC(c1ccc(N2CCCCC2)cc1)C1CC1,CAGROYWEABZPJT-UHFFFAOYSA-N
+rxn:2:121928:102337,CCS(=O)(=O)CCn1cc(C)c(NC2CCN(c3ccc4c(c3)OCCO4)C2(C)C)n1,NFPMRQUBWOINMF-UHFFFAOYSA-N
+rxn:2:122080:115277,CC(CCS(=O)(=O)F)N[C@H](c1ccc(N2CCCCC2)cc1)C(C)(C)C,JCFGTTBMKUNYBS-LRTDYKAYSA-N
+rxn:2:122282:161479,CC(CCC1(c2ccc3[nH]c(=O)[nH]c3c2)COC1)NCC1(N(C)C)CCN(C)C1,ZYOHWSYXSVKJHA-UHFFFAOYSA-N
+rxn:2:122694:149518,CC(NC1COc2ccc(C(C)(C)C)cc2OC1)c1ccc(N2CCS(=O)(=O)CC2)cc1,JDWNRXJRCJNGBB-UHFFFAOYSA-N
+rxn:2:122859:155634,CCN1CCN(c2nc(NC(c3ccc(S(=O)(=O)C(C)C)cc3)C3CCC3)cc(=O)[nH]2)CC1,YZJAVQACADAXPV-UHFFFAOYSA-N
+rxn:2:123233:162580,CCC(NCc1cccc(N2CCC(OC)CC2)c1)c1ccc(N2CCS(=O)(=O)CC2)nc1,VQXCXIPZOVWBIH-UHFFFAOYSA-N
+rxn:2:123662:162580,CCC(N[C@H](c1cccc2c1OCCO2)C1CC1)c1ccc(N2CCS(=O)(=O)CC2)nc1,RQNLFKQIURRLNO-AKRCKQFNSA-N
+rxn:2:123707:144703,CC1CCC(C(C)(C)SC(C)NCC2C(c3cnc4cn[nH]c4c3)C2(F)F)C(=O)C1,VYCZJYAVQJZNIY-UHFFFAOYSA-N
+rxn:2:123909:153335,CCC(NC(c1ccc(S(=O)(=O)CC)cc1)C1CCCC1)c1cnc(N2CCCC2)c(C)c1,SJWBLBMINUQOHW-UHFFFAOYSA-N
+rxn:2:124875:125295,CN1CCC(c2cccc(CC(C)(C)CNC3CC(CS(=O)(=O)F)C3)c2)C1,HFTIHAHQPPJSCC-UHFFFAOYSA-N
+rxn:2:124938:122248,CCCN1CCCOc2ccc(C(C)NCc3csc(C4(S(C)(=O)=O)CCC4)n3)cc21,UYOVEBDQERUUPS-UHFFFAOYSA-N
+rxn:2:124976:122248,CCCN1CCCOc2ccc(C(C)NCc3ccc(N4CCS(=O)(=O)CC4)nn3)cc21,ZYSJOWWZWGVRAL-UHFFFAOYSA-N
+rxn:2:125199:139055,CC(C)CC[C@H](NC1CCC(S(C)(=O)=O)CC1)c1ccc2c(c1)OCO2,JIDGLYJPKPZKCA-ABHNRTSZSA-N
+rxn:2:125295:111177,CN1CCC(c2ccc(CC(C)(C)CNC3CC(CS(=O)(=O)F)C3)cc2)C1,KOXXHOLGWUIXFF-UHFFFAOYSA-N
+rxn:2:125295:139146,CC(C)Oc1ccc(N2CCC(ONC3CC(CS(=O)(=O)F)C3)C2)cc1,CXLYDQIEHVULPY-UHFFFAOYSA-N
+rxn:2:125471:149518,CC(NCc1cccc(N2CCC(C(C)(C)C)CC2)n1)c1ccc(N2CCS(=O)(=O)CC2)cc1,DFXXSIHOGAVAFQ-UHFFFAOYSA-N
+rxn:2:125471:79791,CSc1ccc(C(CS(C)(=O)=O)NCc2cccc(N3CCC(C(C)(C)C)CC3)n2)cc1,KBADCAJLKQPTJF-UHFFFAOYSA-N
+rxn:2:126283:144460,CCC(NC(C)c1nnnn1C1CCCCCC1)c1cccc(C2C(CSC(C)=O)C2(F)F)c1,SADOQOCCBUCZAE-UHFFFAOYSA-N
+rxn:2:126600:106665,CCC(Cc1cnc(N2CCN(C)CC2)nc1)NC(C)c1ccc(C)cc1OS(=O)(=O)F,QAHZWALKISGSPV-UHFFFAOYSA-N
+rxn:2:126600:89062,Cc1ccc(C(C)NCCCc2nc(C)cc(C3CCCN(C)C3)n2)c(OS(=O)(=O)F)c1,VSUBSLZGQYNPJD-UHFFFAOYSA-N
+rxn:2:126600:94397,Cc1ccc(C(C)NCCC2CCN(c3ncc(C(C)(C)C)cn3)C2)c(OS(=O)(=O)F)c1,YMMJDVJPXGCIGG-UHFFFAOYSA-N
+rxn:2:126600:96849,Cc1ccc(C(C)NCc2ccnn2C2CCC(C(C)(C)C)CC2)c(OS(=O)(=O)F)c1,ZVIORIKIFHIRJI-UHFFFAOYSA-N
+rxn:2:126600:97293,Cc1ccc(C(C)NC2CCN(c3nc(C4CC4)nc(C)c3C)CC2)c(OS(=O)(=O)F)c1,MKVNOVYXYSMVQM-UHFFFAOYSA-N
+rxn:2:126927:144484,CC(C)(C)[Si](C)(C)OCC1CCC(NCC2C(c3cnc4[nH]ncc4c3)C2(F)F)C1,CMUXYGLHVQIQJM-UHFFFAOYSA-N
+rxn:2:127154:79791,CSc1ccc(C(CS(C)(=O)=O)NCc2ccc(N3CCC(C(C)(C)C)CC3)nc2)cc1,IAYNZGZWMFPBDI-UHFFFAOYSA-N
+rxn:2:127942:144703,CC(C)(C)[Si](C)(C)OC1CCCCC1NCC1C(c2cnc3cn[nH]c3c2)C1(F)F,WNYKNHJFASRIHO-UHFFFAOYSA-N
+rxn:2:128171:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCC1(N(C)C)CCN(C)CC1,OLVVUAYPXZMTFI-UHFFFAOYSA-N
+rxn:2:128441:119605,CC[C@H](NC(CCS(=O)(=O)F)C1CC1)c1ccc(N2CCCCC2)cc1,IWWOSSWQRLGCFO-XJDOXCRVSA-N
+rxn:2:128441:139476,CC(C)(C)C(NC(CCS(=O)(=O)F)C1CC1)c1ccc(N2CCCCC2)cc1,PXFHWDQFOPVWIP-UHFFFAOYSA-N
+rxn:2:128727:131150,CC(CCC1CCN(c2ccc3c(c2)OCO3)C1)Nc1ccc(C2(S(C)(=O)=O)CC2)nc1,UFWAGRBOWYYBNN-UHFFFAOYSA-N
+rxn:2:128727:131913,CCCC(Nc1ccc(C2(S(C)(=O)=O)CC2)nc1)C1CCN(CCC)C1,HBJUMZGKDVYFBY-UHFFFAOYSA-N
+rxn:2:128727:70087,CC(C)(C)C(CCN1CCN(C2CC2)CC1)Nc1ccc(C2(S(C)(=O)=O)CC2)nc1,OZCNIEADXGXRLU-UHFFFAOYSA-N
+rxn:2:129526:71427,CC(CCc1c2c(cc3c1OCCC3)OCCC2)Nc1ccc(C(C)(C)S(C)(=O)=O)nc1,AEEHGPHYUAXMAP-UHFFFAOYSA-N
+rxn:2:129631:144179,CC(NC1(CCS(C)(=O)=O)CCCC1)c1ccc(-c2ccc(C3CC3)nc2)c2c1OCO2,IWFLCLQCPWNLBJ-UHFFFAOYSA-N
+rxn:2:129951:73911,CCOc1ccc(C(CS(C)(=O)=O)NC2(c3nc(C)cc(C4CCCN(C)C4)n3)CC2)cc1,ASZGHOPLCZULHA-UHFFFAOYSA-N
+rxn:2:129951:95784,Cc1ccc(C(CCS(C)(=O)=O)NC2(c3nc(C)cc(C4CCCN(C)C4)n3)CC2)cc1,ADHQZSLGABJBSD-UHFFFAOYSA-N
+rxn:2:130197:167731,CCC(Nc1cc(C)c(C)nc1S(=O)(=O)C1CC1)c1ccc(N2CCN(C)CC2)nc1C,BCEFDDDUINQZAX-UHFFFAOYSA-N
+rxn:2:130772:79791,CSc1ccc(C(CS(C)(=O)=O)NCCN(C)C2CCN(C)CC2)cc1,UGQVSRXJYVXRMP-UHFFFAOYSA-N
+rxn:2:131124:147241,CC(Nc1cc(N2CCCCC2)nc(C2CC2)n1)c1ccc(OC2CS(=O)(=O)CC2N(C)C)cc1,KCIBXYPWYWPMMF-UHFFFAOYSA-N
+rxn:2:131143:155159,CCC1(NC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)CCC(F)CC1,WIDDSBWBMLVUEE-UHFFFAOYSA-N
+rxn:2:131379:163813,CC(Nc1cc(=O)[nH]n1C(C)C1CC1(F)F)SCC#Cc1ccc(C(=O)C2CC2)cc1,XHDOMNMSMHAUSL-UHFFFAOYSA-N
+rxn:2:131379:87172,CC(C1CC1(F)F)n1[nH]c(=O)cc1NC(CN(C)C1CCN(C)CC1)c1cccn1C,CUIMNCVKZIAEDY-UHFFFAOYSA-N
+rxn:2:132258:111080,CCN1CCN(c2cc3c(cc2NC(c2cccc(C)c2)C(C)S(C)(=O)=O)OCO3)CC1,AZMIPNRAXMGPSE-UHFFFAOYSA-N
+rxn:2:132989:79791,CSc1ccc(C(CS(C)(=O)=O)NCC2CCN(c3ccc(C(C)(C)C)nn3)CC2)cc1,JYUOTQJXYSJMSM-UHFFFAOYSA-N
+rxn:2:133419:145721,Cc1cc(C(C)NC(c2n[nH]c(=O)[nH]2)C2C3CC4CC(C3)CC2C4)ccc1-c1cccc(S(C)(=O)=O)c1,VNWVPEKTPDKFGC-UHFFFAOYSA-N
+rxn:2:133436:155634,Cc1cc(C2CCCCN2C)cnc1NC(c1ccc(S(=O)(=O)C(C)C)cc1)C1CCC1,GNCHDCBESSJMGK-UHFFFAOYSA-N
+rxn:2:133579:155159,CC1(COc2ccncc2CNC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)CCC1,FQWKDAULBCSTMG-UHFFFAOYSA-N
+rxn:2:133952:110753,CCC(NCC(C)(C)S(=O)(=O)c1ccn(C)n1)C1CCN(c2ccc3c(c2)OCO3)C1,RNBQFWCCDBKIQC-UHFFFAOYSA-N
+rxn:2:134221:167731,CCC(Nc1cc(C)c(C)nc1S(=O)(=O)C1CC1)c1cnc(N2CCN(C)CC2)cc1C,PEMPIFOCPSQTCR-UHFFFAOYSA-N
+rxn:2:134665:162580,CCC(NCc1ccc(N2CCC(C)CC2)cc1)c1ccc(N2CCS(=O)(=O)CC2)nc1,JVFTYUZYWXMJQZ-UHFFFAOYSA-N
+rxn:2:134766:103302,CCC(NCc1cccc(N2CCS(=O)(=O)CC2)c1)c1ccc(N2CCC(C)CC2)cc1,QWUAIKTVZGKELV-UHFFFAOYSA-N
+rxn:2:134766:141711,CCC(NCc1cccc(N2CCS(=O)(=O)CC2)c1)c1cnc(N2CCN(CC)CC2)c(C)c1,DXGXDRVSHFNSPS-UHFFFAOYSA-N
+rxn:2:134766:78215,CC1(C)C(NCc2cccc(N3CCS(=O)(=O)CC3)c2)CCN1c1ccc2c(c1)OCO2,OOTRZHOHKAJGBX-UHFFFAOYSA-N
+rxn:2:134766:80548,CCC(C)(C)c1cc(N2CCC(NCc3cccc(N4CCS(=O)(=O)CC4)c3)CC2)ncn1,BGAOTYHTXDFAHZ-UHFFFAOYSA-N
+rxn:2:134766:86695,CCC(NCc1cccc(N2CCS(=O)(=O)CC2)c1)c1ccc(N2CCN(CC)CC2)nc1,UERVDNBNINEQJU-UHFFFAOYSA-N
+rxn:2:134766:87946,CCC(NCc1cccc(N2CCS(=O)(=O)CC2)c1)c1cnc(N2CCCCC2)cc1C,RXIQOJLSLLQINO-UHFFFAOYSA-N
+rxn:2:134930:160107,Cc1ccc(C(N(C)C)C2(CNC(c3nnc4c(=O)c5c([nH]n34)CCC5)C(C)C)COC2)cc1C,HEFJVFNJFJJJEI-UHFFFAOYSA-N
+rxn:2:135321:155634,Cc1cs/c(=N\C2CCCCC2)n1NC(c1ccc(S(=O)(=O)C(C)C)cc1)C1CCC1,ITOPOBHCQIUOHK-IZHYLOQSSA-N
+rxn:2:135537:157931,CC(C)(C)[Si](C)(C)OC1CCC(NC2COc3ccc(-c4ccc5c(c4)OCO5)cc32)CC1,WJDAVTPVWUODAP-UHFFFAOYSA-N
+rxn:2:135537:162293,CC(C)(C)[Si](C)(C)OC1CCC(NC2COc3cc(-c4ccc5c(c4)OCO5)ccc32)CC1,HCZIASUUULGTAP-UHFFFAOYSA-N
+rxn:2:135681:143384,CC1(C)CC(NCc2cc(N3CCS(=O)(=O)CC3)ccn2)CCN1c1ccc2c(c1)OCCO2,DQPFARWYBPFCCH-UHFFFAOYSA-N
+rxn:2:135956:148294,CC(C)(C)C(NC1CCCN(c2cc(C3CCC3)ncn2)C1)c1cccc(S(C)(=O)=O)c1,FLVGRHGWXODDKO-UHFFFAOYSA-N
+rxn:2:136388:148294,Cc1cc(N2CCCCCC2)ncc1C(C)NC(c1cccc(S(C)(=O)=O)c1)C(C)(C)C,BNZIBMFNBHONEM-UHFFFAOYSA-N
+rxn:2:136611:155159,CN1CCC(c2ccc(CNC(CC3=NCCO3)c3ccc(S(C)(=O)=O)cc3)cn2)CC1,HYWMQVMIPKYNHQ-UHFFFAOYSA-N
+rxn:2:138055:126600,Cc1ccc(C(C)Nc2cnc(OCC3CCN(C4CC4)CC3)nc2)c(OS(=O)(=O)F)c1,WJMQWNLHLTUFTO-UHFFFAOYSA-N
+rxn:2:138055:132258,Cc1cccc(C(Nc2cnc(OCC3CCN(C4CC4)CC3)nc2)C(C)S(C)(=O)=O)c1,FLOWJAXNVZGTIJ-UHFFFAOYSA-N
+rxn:2:138770:130972,CC(CCS(=O)(=O)c1ccc(C(C)C)cc1)Nc1ccc(C2CC2)cc1N1CCCCC1,YHJGMJXKVWSXLR-UHFFFAOYSA-N
+rxn:2:138770:147241,CC(Nc1ccc(C2CC2)cc1N1CCCCC1)c1ccc(OC2CS(=O)(=O)CC2N(C)C)cc1,GELZIYPHDBMSOL-UHFFFAOYSA-N
+rxn:2:138843:163743,CCC(C)N1CCCC(Oc2ccc(NC(c3cccc(S(C)(=O)=O)c3)C3CCC3)cc2)C1,TXUPMIAUSSTMJT-UHFFFAOYSA-N
+rxn:2:139310:82688,CCc1cc(C(CC2=NCCO2)NCC2CC(OS(C)(=O)=O)C2)ccc1OC,LUAXNUUSUMKKIH-UHFFFAOYSA-N
+rxn:2:139841:73911,CCOc1ccc(C(CS(C)(=O)=O)NCc2cccc(N3CCN(C4CC4)CC3)n2)cc1,IRNBLKKGGUCOJT-UHFFFAOYSA-N
+rxn:2:139956:149518,CC(Nc1ccccc1N1CCN(C2CC2)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1,LRXKMFWBMNYNJK-UHFFFAOYSA-N
+rxn:2:140322:155634,CCN1CCN(c2ccc(NC(c3ccc(S(=O)(=O)C(C)C)cc3)C3CCC3)c(C)n2)CC1,XESHLLOFMCAREK-UHFFFAOYSA-N
+rxn:2:140326:155634,Cc1cc(N2CCCN(C)CC2)ccc1NC(c1ccc(S(=O)(=O)C(C)C)cc1)C1CCC1,OVIONSHALSHNTK-UHFFFAOYSA-N
+rxn:2:140444:155159,CC1CCCN(c2cncc(CNC(CC3=NCCO3)c3ccc(S(C)(=O)=O)cc3)c2)C1,HOVNZENINHEPLO-UHFFFAOYSA-N
+rxn:2:140472:142095,CSc1ccc(C(CC(C)(C)C)NC2CCC(CS(=O)(=O)F)CC2)cc1,VLOHWPRZYDNQRM-UHFFFAOYSA-N
+rxn:2:140699:139476,CCCC(CS(=O)(=O)F)NC(c1ccc(N2CCCCC2)cc1)C(C)(C)C,DHJBPUNUXUXWAK-UHFFFAOYSA-N
+rxn:2:140699:82137,CCCC(CS(=O)(=O)F)N[C@H](c1ccc(N2CCCC2)cc1)C(C)(C)C,BRENNHOAELLALX-WHCXFUJUSA-N
+rxn:2:140909:145113,Cc1ccc(C(C)C)cc1C(C#CN1CCCCC1)Nc1cn(CCN(C)C)c(=O)[nH]c1=O,UUGAARATVUEMJW-UHFFFAOYSA-N
+rxn:2:141140:142905,CC(C)CN1CCN(CCNCC(c2ccc3[nH]c(=O)[nH]c3c2)N(C)C)C[C@@H]1C,ZBADBIZUIFNAPC-PBVYKCSPSA-N
+rxn:2:141236:153335,CCN1CCN(c2nccc(CNC(c3ccc(S(=O)(=O)CC)cc3)C3CCCC3)n2)CC1,SQKYCKZGNVOQGK-UHFFFAOYSA-N
+rxn:2:141297:79791,CSc1ccc(C(CS(C)(=O)=O)NCc2cccnc2OC(C)C2CCCCN2C)cc1,SYSSCSHVGBBOTO-UHFFFAOYSA-N
+rxn:2:141379:82688,CCc1cc(C(CC2=NCCO2)Nc2cn(C3CCS(=O)(=O)C3)nc2C)ccc1OC,SKVNIEPCPSSTHL-UHFFFAOYSA-N
+rxn:2:142054:155634,CC1CCN(c2ccc(NC(c3ccc(S(=O)(=O)C(C)C)cc3)C3CCC3)nc2)C(C)C1,JJMAYGYVYTUTGK-UHFFFAOYSA-N
+rxn:2:143862:166079,CC(Nc1c(-c2nnc3n2CCCCC3)cnn1C)c1ccccc1OC1CS(=O)(=O)CC1N(C)C,XJBZLEMTPJBUKH-UHFFFAOYSA-N
+rxn:2:144460:143862,CCC(Nc1c(-c2nnc3n2CCCCC3)cnn1C)c1cccc(C2C(CSC(C)=O)C2(F)F)c1,DBGKBNLJIKNOLC-UHFFFAOYSA-N
+rxn:2:144703:159330,Cc1cc2c(cc1OC(NCC1C(c3cnc4cn[nH]c4c3)C1(F)F)C(C)(C)C)OCCCC2=O,URFNQRRJLOXOHQ-UHFFFAOYSA-N
+rxn:2:162580:110639,CCC(NC1(Cc2ccc3c(c2)OCO3)CCN(C)C1)c1ccc(N2CCS(=O)(=O)CC2)nc1,FYSSZJVUTCYLFU-UHFFFAOYSA-N
+rxn:2:162580:111465,CCC(NC1CN(c2ccc3c(c2)OCO3)C(C)(C)C1)c1ccc(N2CCS(=O)(=O)CC2)nc1,SBNDAGPHVXKXHA-UHFFFAOYSA-N
+rxn:2:165050:149822,CCC(NCc1cc(=O)n2nc(C3CCCC3)cc2[nH]1)c1ccc(C2C(CSC(C)=O)C2(F)F)cc1,WQFXONUNBJIFID-UHFFFAOYSA-N
+rxn:2:167731:134221,CCC(Nc1cc(C)c(C)nc1S(=O)(=O)C1CC1)c1cnc(N2CCN(C)CC2)cc1C,PEMPIFOCPSQTCR-UHFFFAOYSA-N
+rxn:2:167731:82688,CCc1cc(C(CC2=NCCO2)Nc2cc(C)c(C)nc2S(=O)(=O)C2CC2)ccc1OC,ONPICIUJOUSKQD-UHFFFAOYSA-N
+rxn:2:65858:134589,COc1ccc(S(F)(F)(F)(F)F)cc1NC1CC2CCCC(C1)S2(=O)=O,GXPBVQGJLWZSAL-UHFFFAOYSA-N
+rxn:2:65964:126600,Cc1ccc(C(C)NC2CCN(c3cc(C4CCOC4)ncn3)CC2)c(OS(=O)(=O)F)c1,CSNQBJGWYRQVOO-UHFFFAOYSA-N
+rxn:2:66244:83610,CN(C)C1(CNC(CS(C)(=O)=O)c2cccnc2)CCC(C(C)(C)C)CC1,CIIVZIJVOBYAMT-UHFFFAOYSA-N
+rxn:2:66427:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)Nc1c(C2CCC2)cnn1CC1CC1(F)F,NZXAGBDCTNXVDL-UHFFFAOYSA-N
+rxn:2:66457:149822,CCC(Nc1c(C2CCCC2)nnn1C)c1ccc(C2C(CSC(C)=O)C2(F)F)cc1,MMXJILJXXFRSDJ-UHFFFAOYSA-N
+rxn:2:66901:107733,CC(N[C@@H](CC1CC1)c1ccc(S(C)(=O)=O)cc1)Oc1ccc(C2CCC(=O)CC2)cc1,RHTCNSHNAXJJSZ-IHZSNKTASA-N
+rxn:2:67207:143384,CC1(C)CC(Nc2ccc3c(c2)CCN3CCS(C)(=O)=O)CCN1c1ccc2c(c1)OCCO2,HJRVIUFMPMURDZ-UHFFFAOYSA-N
+rxn:2:67207:79130,CC(C)COc1cncc(N2CCC(Nc3ccc4c(c3)CCN4CCS(C)(=O)=O)CC2)c1,YOZJYAUHQYNUOA-UHFFFAOYSA-N
+rxn:2:67207:82688,CCc1cc(C(CC2=NCCO2)Nc2ccc3c(c2)CCN3CCS(C)(=O)=O)ccc1OC,UXQPFBIQEBRVGY-UHFFFAOYSA-N
+rxn:2:67410:127848,CC(C)Oc1c(NC(c2ccc[nH]2)C2CCCCS2(=O)=O)cccc1N1CCN(C)CC1,PRPRJOPBQPFBHD-UHFFFAOYSA-N
+rxn:2:67519:117066,CC(NC1CCN(C(C2CC2)C2CC2)CC1)c1ccc(OS(=O)(=O)[O-])cc1,UGODVDGAWXDQIN-UHFFFAOYSA-M
+rxn:2:67564:155634,CCC1CCCCN1c1nnc(NC(c2ccc(S(=O)(=O)C(C)C)cc2)C2CCC2)s1,HGUGTHYNNNMOGJ-UHFFFAOYSA-N
+rxn:2:67733:70685,Cc1cccc(N2CCC(C)(C)C(CCNC3CC(S(=O)(=O)F)C3)C2)c1,CLPAWRTXFJCYQB-UHFFFAOYSA-N
+rxn:2:67832:138583,Cc1cc(C)c(C(CC2=NCCO2)Nc2cc(N3CCCC3)ccc2S(C)(=O)=O)cc1C,QADOETXFDIMIIF-UHFFFAOYSA-N
+rxn:2:67832:68336,CC(C)Oc1cncc(N2CCC(Nc3cc(N4CCCC4)ccc3S(C)(=O)=O)CC2)c1,BGDBWJJNBDIGTF-UHFFFAOYSA-N
+rxn:2:68220:161224,Cc1ccccc1C(NCC1CC(C[Si](C)(C)C)C1)c1c[nH]c(C(=O)/N=C/N(C)C)c1,HJHWCYKVPFXJIQ-OGLMXYFKSA-N
+rxn:2:68220:161879,Cc1ccccc1C(NCC1CC(C[Si](C)(C)C)C1)c1c[nH]c(C(=O)N=CN(C)C)c1,HJHWCYKVPFXJIQ-UHFFFAOYSA-N
+rxn:2:68576:98901,COc1cccc(C(CC2=NCCO2)NCCC(C)(C)CS(C)(=O)=O)c1,AZOVNWIAPQHSSK-UHFFFAOYSA-N
+rxn:2:68833:108652,CCS(=O)(=O)CCCC(Nc1ccnc(N2CCN(C)CC2)c1)C(C)(C)C,SOSIPHIFQHLPKR-UHFFFAOYSA-N
+rxn:2:69057:75039,CC(C)c1cc(C(C)C)c(C(C)Nc2ccc(N3CCCC(C(C)(F)F)C3)nc2)c(=O)[nH]1,SIBJIBOQDQKMMY-UHFFFAOYSA-N
+rxn:2:69141:75372,CCS(=O)(=O)c1cnc(NC(c2ccc(CN3CCN(C)CC3)cc2)C2CCC2)c(C)c1,FEEXHJAYZFKNPL-UHFFFAOYSA-N
+rxn:2:69415:92053,CCCC(Nc1ccc(OS(=O)(=O)F)c(C(C)C)c1)C1CCN(C2CC2)C1,MYAWVBVYCYACJT-UHFFFAOYSA-N
+rxn:2:69461:155634,CC(C)S(=O)(=O)c1ccc(C(Nc2ccc(N3CCC(C)(C)CC3)nc2)C2CCC2)cc1,SLUQKRLQAVTBCR-UHFFFAOYSA-N
+rxn:2:70685:101128,CC(C)Oc1cc(C2CCN(C)CC2)ccc1NC1CC(S(=O)(=O)F)C1,PZJAXOWAFIBECQ-UHFFFAOYSA-N
+rxn:2:70685:116586,CCc1ccc(CCC2(NC3CC(S(=O)(=O)F)C3)CCN(C)CC2)cc1,KURXKZVRSUKZEJ-UHFFFAOYSA-N
+rxn:2:70863:125295,CC(NC1CC(CS(=O)(=O)F)C1)c1ccc(N2CCCCCCC2)cc1,NDXVGUNZTNDUMZ-UHFFFAOYSA-N
+rxn:2:71376:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)NC(C)C1CC2(C1)CC2(F)F,DYGUPHQJBDCLJN-UHFFFAOYSA-N
+rxn:2:71507:152220,CCn1c(C)cc(C(CS(C)(=O)=O)N[C@H](c2ccc(N3CCCC3)cc2)C2CCC2)c1C,HZWZKUBCQADSPU-AMVUTOCUSA-N
+rxn:2:72192:79791,CSc1ccc(C(CS(C)(=O)=O)NCCC2CCN(c3ccc4c(c3)OCO4)CC2)cc1,GWATWAANGQBCFR-UHFFFAOYSA-N
+rxn:2:72204:125295,CCC(C)[C@H](NC1CC(CS(=O)(=O)F)C1)c1ccc(N2CCCC2)cc1,RRPDCPFFDYHPPL-VFUAZLRVSA-N
+rxn:2:72216:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)Nc1c2c(nn1CC1CC1(F)F)CCC2C,DTARSTINEHPVJD-UHFFFAOYSA-N
+rxn:2:72577:128727,Cc1cc(C)c(C)c(CCN2CCC(Nc3ccc(C4(S(C)(=O)=O)CC4)nc3)CC2)c1C,NDCNLIVQOQVCEM-UHFFFAOYSA-N
+rxn:2:72611:143973,CN(C)C(c1ccncc1)C1CC(NC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)C1,LUUNEWMTYNHXOU-UHFFFAOYSA-N
+rxn:2:72611:151893,CN(C)C(c1ccncc1)C1CC(NC2CC3(CCS(=O)(=O)CC3)Oc3ccccc32)C1,MVLYAAXPCGVMLO-UHFFFAOYSA-N
+rxn:2:72660:82688,CCc1cc(C(CC2=NCCO2)Nc2ncc(S(=O)(=O)C3CC3)cc2OC)ccc1OC,HYGMSNCZKBZGQU-UHFFFAOYSA-N
+rxn:2:73911:75778,CCOc1ccc(C(CS(C)(=O)=O)N[C@H]2CC[C@H](C(C)(C)F)CC2)cc1,PTVAHRPBADEFJF-JHNFVTJISA-N
+rxn:2:73911:91225,CCOc1ccc(C(CS(C)(=O)=O)N[C@@H](c2ccc(N3CCCCC3)cc2)C2CC2)cc1,UXRZNPJLIXAJAB-FXDYGKIASA-N
+rxn:2:74517:84561,CC(C)c1ccc(N2CC(Nc3ccc(S(=O)(=O)C4CCCCC4)nc3)CC2(C)C)cc1,OWFBAVDIBWQSKM-UHFFFAOYSA-N
+rxn:2:74556:103498,Cc1ccc(C(CC(C)C)Nc2ccc(S(=O)(=O)C3CC3)nc2C)cc1N1CCCCC1,QIZMRXPNGXHIGM-UHFFFAOYSA-N
+rxn:2:74944:143973,C[C@@H](c1ccncc1)N1CCC(NC2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)CC1,QPYFQPLZBZVUID-SFHVURJKSA-N
+rxn:2:74966:154346,CN1CCC(CCn2cc(CNC(c3cccc(S(C)(=O)=O)c3)C3(C)CC3)nn2)CC1,JTRCAVQCUOIDTJ-UHFFFAOYSA-N
+rxn:2:75039:154283,Cc1nc2nc(N3CCCC3)[nH]c(=O)c2cc1C(C)Nc1ccc(N2CCCC(C(C)(F)F)C2)nc1,DAWQDXYDFGFFCK-UHFFFAOYSA-N
+rxn:2:75831:103320,CC(C)c1ccc(N2CCC(NCc3nccc(N4CCS(=O)(=O)CC4)n3)C2(C)C)cc1,AYMTYRYFQDQGIS-UHFFFAOYSA-N
+rxn:2:76014:144484,CC(C)(C)[Si](C)(C)OCC1CC(NCC2C(c3cnc4[nH]ncc4c3)C2(F)F)C1,WWZCKMGNGAJWJJ-UHFFFAOYSA-N
+rxn:2:76050:125295,CC(C)[C@H](NC1CC(CS(=O)(=O)F)C1)c1cccc(OC2CCCC2)c1,USCOYMUANWYBSX-LAGYLCCXSA-N
+rxn:2:76235:109782,CC(C)c1cc(C(Nc2[nH]ncc2S(=O)(=O)C(C)(C)C)C2CC2)cc2c1OCCCC2,UFJGFPZSSPHHIJ-UHFFFAOYSA-N
+rxn:2:76235:145113,Cc1ccc(C(C)C)cc1C(C#CN1CCCCC1)Nc1[nH]ncc1S(=O)(=O)C(C)(C)C,KTCBRGGYQFWFDO-UHFFFAOYSA-N
+rxn:2:77052:155634,CCN1CCC(Oc2ccncc2NC(c2ccc(S(=O)(=O)C(C)C)cc2)C2CCC2)CC1,ZPYQKDJRQBHGNP-UHFFFAOYSA-N
+rxn:2:77271:153335,CCN1CCN(c2nc(C)cc(NC(c3ccc(S(=O)(=O)CC)cc3)C3CCCC3)n2)CC1,CLEQGHHPYXPPAE-UHFFFAOYSA-N
+rxn:2:77326:153335,CCC(NC(c1ccc(S(=O)(=O)CC)cc1)C1CCCC1)c1ccc(N2CCN(C)CC2)nc1,BBDRSYYTTHDSSR-UHFFFAOYSA-N
+rxn:2:77393:162580,CCC(N[C@H](c1ccc2c(c1)OCO2)C1CCC1)c1ccc(N2CCS(=O)(=O)CC2)nc1,RLHGPLMLIODFDX-JWIMYKKASA-N
+rxn:2:77527:140482,CC(C)c1cc(C(Nc2ccc(CS(=O)(=O)C3CC3)nc2)C(C)C)cc2c1OCCCC2,NJESKSVTUYVPJG-UHFFFAOYSA-N
+rxn:2:78958:153335,CCN1CCN(c2ccc(NC(c3ccc(S(=O)(=O)CC)cc3)C3CCCC3)nn2)CC1,DJGPUGBIMYLUGV-UHFFFAOYSA-N
+rxn:2:78973:100645,CC(C)Oc1ccc(N2CCC(NCc3ccc(N4CCS(=O)(=O)CC4)nc3)C2(C)C)cc1,QDPJLUJPVHXXBC-UHFFFAOYSA-N
+rxn:2:79266:165217,CC1CN(C)CC(CNC2COc3cccc(-c4cnn(S(C)(=O)=O)c4)c32)N(C2CC2)C1,URGGKFZJDXJLAG-UHFFFAOYSA-N
+rxn:2:79450:153335,CCC(C)N1CCN(c2ccncc2NC(c2ccc(S(=O)(=O)CC)cc2)C2CCCC2)CC1,MIYZGYVWXPBVDI-UHFFFAOYSA-N
+rxn:2:79450:154346,CCC(C)N1CCN(c2ccncc2NC(c2cccc(S(C)(=O)=O)c2)C2(C)CC2)CC1,SNCMHQROAJCMIQ-UHFFFAOYSA-N
+rxn:2:79791:100478,CSc1ccc(C(CS(C)(=O)=O)NCC2(F)CCC(C(C)(C)C)CC2)cc1,YHKZFEZZPKITRB-UHFFFAOYSA-N
+rxn:2:79791:115147,CSc1ccc(C(CS(C)(=O)=O)NC(C)(C)C2CCC(F)(F)CC2)cc1,BYSNWRBARRFLBG-UHFFFAOYSA-N
+rxn:2:79791:115450,CSc1ccc(C(CS(C)(=O)=O)NCc2c(C)cc(C)nc2OC2CCN(C)CC2)cc1,BKKIOEBCGNKIMW-UHFFFAOYSA-N
+rxn:2:79791:118727,CSc1ccc(C(CS(C)(=O)=O)NCC2CCN(Cc3ccc4c(c3)OCO4)CC2)cc1,HGWHEIZHDHKHEM-UHFFFAOYSA-N
+rxn:2:79791:140256,CSc1ccc(C(CS(C)(=O)=O)NCC(F)C2CCC(C)(C)CC2)cc1,KICIWDBWANOPMY-UHFFFAOYSA-N
+rxn:2:79791:80299,CSc1ccc(C(CS(C)(=O)=O)NC(C)(C)C2CCCC(F)(F)C2)cc1,NZNNMGPJNNHTIW-UHFFFAOYSA-N
+rxn:2:79791:81261,CSc1ccc(C(CS(C)(=O)=O)NCC2CCC(C(C)(C)C)CC2)cc1,KXFKEAZTMHSIPT-UHFFFAOYSA-N
+rxn:2:79791:86757,CSc1ccc(C(CS(C)(=O)=O)NC2C(F)CCCC2C(C)(C)C)cc1,PLSBZJATFFKPAA-UHFFFAOYSA-N
+rxn:2:80054:79791,CSc1ccc(C(CS(C)(=O)=O)NCC(C)CN2CCCN(c3ccncc3)CC2)cc1,AKRQGCWMEPNYHA-UHFFFAOYSA-N
+rxn:2:80136:152220,CCn1c(C)cc(C(CS(C)(=O)=O)NCc2ccccc2N2CCCN(C)CC2)c1C,RTWPPIVQGHIGFB-UHFFFAOYSA-N
+rxn:2:80852:162580,CCC(N[C@@H](C)c1ccc(N2CCOCC2)cc1)c1ccc(N2CCS(=O)(=O)CC2)nc1,BGAPMXOERKOCIR-HSTJUUNISA-N
+rxn:2:81423:162580,CCC(NCCC1CC(c2ccc3c(c2)OCO3)C1)c1ccc(N2CCS(=O)(=O)CC2)nc1,QVTIJBSAHPQJLP-UHFFFAOYSA-N
+rxn:2:81598:158361,Cc1ccc(C(C)C)c2c1C(Nc1cn(CC(C)C)c(=O)[nH]c1=O)C(CN(C)C)CCO2,ABEYOKJWRBCHAI-UHFFFAOYSA-N
+rxn:2:81978:155634,Cc1nc(N2CCC(C)CC2)ccc1NC(c1ccc(S(=O)(=O)C(C)C)cc1)C1CCC1,VHJRUUYTVHAWMY-UHFFFAOYSA-N
+rxn:2:82104:153335,CCS(=O)(=O)c1ccc(C(Nc2cnc(N3CCN(C)CC3)cc2C)C2CCCC2)cc1,NJWDENFFBYVNJZ-UHFFFAOYSA-N
+rxn:2:82434:73911,CCOc1ccc(C(CS(C)(=O)=O)Nc2c(N3CCCC3)cccc2N2CCCC2)cc1,CZQJVSIFDXAMRT-UHFFFAOYSA-N
+rxn:2:82434:85185,CCS(=O)(=O)C(C)C(Nc1c(N2CCCC2)cccc1N1CCCC1)c1cccc(C)c1,VTLCFIBXWAKIMP-UHFFFAOYSA-N
+rxn:2:82501:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)N[C@@H](C)C1CCC(F)(F)CC1,KVIXQDWYTUFTLV-KZUDCZAMSA-N
+rxn:2:83185:141967,Cc1cc(N2CCCCCC2)ccc1NC1CC(C[Si](C)(C)C)C1(C)C,XNHZBXGLMHSMKK-UHFFFAOYSA-N
+rxn:2:83277:100645,CC(C)Oc1ccc(N2CCC(Nc3c(S(C)(=O)=O)cnn3C3CCC3)C2(C)C)cc1,LUOHEBQHFSDEID-UHFFFAOYSA-N
+rxn:2:83277:147291,CN1CCN(CCC(Nc2c(S(C)(=O)=O)cnn2C2CCC2)c2ccc3c(c2)OCCO3)CC1,QSKRTOHZAAKHAG-UHFFFAOYSA-N
+rxn:2:83881:155634,CCc1ccc(N2CCN(C)CC2)cc1NC(c1ccc(S(=O)(=O)C(C)C)cc1)C1CCC1,JYZYVCVETIKEKK-UHFFFAOYSA-N
+rxn:2:84217:82979,CCSc1ccc(C(C#CN2CCCC2)NCC(C)(C)CS(=O)(=O)F)cc1,RZSMMTDVLDAOCY-UHFFFAOYSA-N
+rxn:2:84561:103596,CC(C)c1ccc(N2CC(Nc3[nH]nc(C4CCCCC4)c3S(C)(=O)=O)CC2(C)C)cc1,RGZKSDYHHKTYRB-UHFFFAOYSA-N
+rxn:2:84956:143818,CC(CC(c1ccc2[nH]c(=O)[nH]c2c1)N(C)C)NCC(c1ccc(N2CCCCC2)o1)N(C)C,KVBMPTUMMJMXHQ-UHFFFAOYSA-N
+rxn:2:85081:162580,CCc1cccc(N2CCC(NC(CC)c3ccc(N4CCS(=O)(=O)CC4)nc3)CC2)c1,MESJQNPISLSOHG-UHFFFAOYSA-N
+rxn:2:85575:78215,CC1(C)C(NCc2ccc(N3CCS(=O)(=O)CC3)cc2)CCN1c1ccc2c(c1)OCO2,WHLODXDYOUTAQA-UHFFFAOYSA-N
+rxn:2:85746:162580,CCC(NCC1(c2ccc3c(c2)OCCO3)CCC1)c1ccc(N2CCS(=O)(=O)CC2)nc1,VQDBPJOOLNMWBW-UHFFFAOYSA-N
+rxn:2:85882:151613,Cc1cc(C)c(C)c(C(C#CN2CCCCC2)Nc2cnn(S(=O)(=O)C3CC3)c2)c1C,NQVFUJAUUDATOK-UHFFFAOYSA-N
+rxn:2:85882:160157,CC1CCN(CCC(Nc2cnn(S(=O)(=O)C3CC3)c2)c2ccc3c(c2)OCCO3)CC1,QZAMIMWSAZKSJM-UHFFFAOYSA-N
+rxn:2:86019:117066,CCC(CC)N1CCC(CNC(C)c2ccc(OS(=O)(=O)[O-])cc2)CC1,WXFBFAGAQVMVCC-UHFFFAOYSA-M
+rxn:2:86148:127848,CC(c1ccc(NC(c2ccc[nH]2)C2CCCCS2(=O)=O)cc1)N1CCN(C2CC2)CC1,QDVPNBGJVYHDHZ-UHFFFAOYSA-N
+rxn:2:86501:147741,CCC(NC1(c2nc(C3CCC(C)CC3)no2)CCCC1)c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1,IUVHQINDOYHBNL-UHFFFAOYSA-N
+rxn:2:86701:131379,CC(Nc1cc(=O)[nH]n1C(C)C1CC1(F)F)SCC#Cc1ccc(C(=O)C(C)C)cc1,FPWFYRHTIHMOSP-UHFFFAOYSA-N
+rxn:2:87205:128441,Cc1ccc(N2CCN(C)CC(C)(C)C2)cc1NC(CCS(=O)(=O)F)C1CC1,SKXZPBHLWRPWND-UHFFFAOYSA-N
+rxn:2:89594:155634,CCN1CCN(c2cc(NC(c3ccc(S(=O)(=O)C(C)C)cc3)C3CCC3)ccn2)CC1,HHKUCIYXKXOXHR-UHFFFAOYSA-N
+rxn:2:90902:103302,CCC(NCc1ccnc(N2CCS(=O)(=O)CC2)c1)c1ccc(N2CCC(C)CC2)cc1,BDHREBVWVZVJKF-UHFFFAOYSA-N
+rxn:2:90902:103320,CC(C)c1ccc(N2CCC(NCc3ccnc(N4CCS(=O)(=O)CC4)c3)C2(C)C)cc1,ADIKSGXKDZEKIO-UHFFFAOYSA-N
+rxn:2:90902:117068,CCCC(NCc1ccnc(N2CCS(=O)(=O)CC2)c1)c1cc(C)cc2c1OCCCC2,IORDFHHBUJWMOA-UHFFFAOYSA-N
+rxn:2:90902:119074,CCc1ccc(N2CC(NCc3ccnc(N4CCS(=O)(=O)CC4)c3)CCC2(C)C)cc1,OTVWPPUUNWACMB-UHFFFAOYSA-N
+rxn:2:90902:84561,CC(C)c1ccc(N2CC(NCc3ccnc(N4CCS(=O)(=O)CC4)c3)CC2(C)C)cc1,SDARQTLYJAIKJB-UHFFFAOYSA-N
+rxn:2:91445:68833,CCS(=O)(=O)CCCC(Nc1ccc(N2CCC(C)CC2)nc1)C(C)(C)C,IAKSUDKITHANJB-UHFFFAOYSA-N
+rxn:2:91513:149518,CC(NC1CC(C)(C)Oc2cc3c(cc21)OCCO3)c1ccc(N2CCS(=O)(=O)CC2)cc1,PQFGDBJDYUVQMT-UHFFFAOYSA-N
+rxn:2:91902:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)Nc1cc(C2CCC2)nn1CC1CC1(F)F,HWISBVCGEKZNOQ-UHFFFAOYSA-N
+rxn:2:91957:117066,CC(NC1CCN(C(C2CC2)C2CC2)C1)c1ccc(OS(=O)(=O)[O-])cc1,BWQMAAVFSOCUGZ-UHFFFAOYSA-M
+rxn:2:93226:135500,CC(C)CSC(=N)C(F)(F)c1cccc(C(C)Nc2cc(=O)[nH]c(SC3CCCC3)n2)c1,CVZRPBYWPGNEPU-UHFFFAOYSA-N
+rxn:2:93489:155159,CN1CC(C(C)(C)NC(CC2=NCCO2)c2ccc(S(C)(=O)=O)cc2)C1,QFUCNGUAFDCPTR-UHFFFAOYSA-N
+rxn:2:93959:149807,CC(C)CCN1CC(C)N(C)C(CNC(c2ccc(-c3nc4nc[nH]c4c(=O)[nH]3)cc2)C(C)C)C1,RLLXHEOFTQQEOA-UHFFFAOYSA-N
+rxn:2:94282:133375,CCC(NC(c1ccc(OC)cc1)C(C)S(C)(=O)=O)c1cnc(N2CCCCC2)cc1C,XMRQWGCNKCHNAO-UHFFFAOYSA-N
+rxn:2:94810:154391,CC(CCCCn1c(=O)c2nc[nH]c2n(C)c1=O)NCCN1CCC(C(C)(F)F)CC1,OHHGVXOYDPGKCU-UHFFFAOYSA-N
+rxn:2:95260:126600,Cc1ccc(C(C)NC2CCCN(c3cc(C4CCCC4)ncn3)C2)c(OS(=O)(=O)F)c1,RKSNYGFUDMXTJO-UHFFFAOYSA-N
+rxn:2:96156:126600,Cc1ccc(C(C)NC2CCCN(c3cc(C4CCOC4)ncn3)C2)c(OS(=O)(=O)F)c1,ZHKHHTFASZXBOZ-UHFFFAOYSA-N
+rxn:2:97352:125295,CCC[C@H](NC1CC(CS(=O)(=O)F)C1)c1ccc(N2CCCCC2)cc1,GXKOGUKDMPJJSP-NLPFYKDJSA-N
+rxn:2:97662:78857,CSC1=NCCN1CC(Nc1ccc2c(c1)N(CCS(C)(=O)=O)CC2)c1ccc(C)cc1,XOZWOBJVRRXRSH-UHFFFAOYSA-N
+rxn:2:98131:144270,CC(=O)c1cccc(C2C(CSC(C)Nc3nc(=O)n(C4CCCCC4)c(=O)n3C)C2(F)F)n1,UDWBFDYIKBUOSI-UHFFFAOYSA-N
+rxn:2:98571:125295,CC(C)[C@H](NC1CC(CS(=O)(=O)F)C1)c1ccc(N2CCCCC2)cc1,OVCUQKLFNXMJNG-NLPFYKDJSA-N
+rxn:2:98602:149518,CC(NC1CCN(Cc2ccc3c(c2)OCO3)CC1)c1ccc(N2CCS(=O)(=O)CC2)cc1,OHXDARBMQFSJJS-UHFFFAOYSA-N
+rxn:2:98901:170697,Cc1cc(N2CCCCCC2)ncc1C(NCCC(C)(C)CS(C)(=O)=O)c1ccccc1,INDCBXMKWJEWGC-UHFFFAOYSA-N
+rxn:2:99725:82688,CCc1cc(C(CC2=NCCO2)Nc2nn(C3CCS(=O)(=O)CC3)cc2CC)ccc1OC,ZPYKKKHGYNGAJA-UHFFFAOYSA-N