Added 201 molecules from epoch 17417 for O15379

O15379_molecules.csv

@@ -24612,3 +24612,204 @@ rxn:1:65535:8656,CC(c1cn(C(C(=O)NC2CC2)c2ccc(F)cc2)nn1)N(C(=O)CCl)C1CCCCC1,HAXDL
 rxn:1:8656:49013,CC(c1cn(CCC(O)C(O)c2ccc3[nH]c(=O)[nH]c3c2)nn1)N(C(=O)CCl)C1CCCCC1,QJDFLHCYMUAQRX-UHFFFAOYSA-N
 rxn:1:9334:59769,N#Cc1cc2c(nc1SCc1cn(C3CCCN(S(=O)(=O)Cc4ccccc4F)C3)nn1)CCCCC2,KPZTXGVZDDFVKU-UHFFFAOYSA-N
 rxn:1:9419:49033,O=C(NC1CCCCCCC1)OCc1cn(CCC(O)C(O)c2ccc3nc(Cl)sc3c2)nn1,JEDJBNQCSZSVHX-UHFFFAOYSA-N
+rxn:1:11420:61714,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4ccccc4)S(=O)(=O)c4ccc(Br)cc4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,OAUMTDJSASMJTD-HQJRIGLESA-N
+rxn:1:11497:61714,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4ccc(Br)cc4)S(=O)(=O)c4cccs4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,KCVYXOVWNVZPQV-XFAHISAASA-N
+rxn:1:11535:61714,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4ccccc4)S(=O)(=O)c4cccc(Cl)c4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,AZQLOVIRBLPQHJ-HQJRIGLESA-N
+rxn:1:11558:61714,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4cccc(Br)c4)S(=O)(=O)c4ccccc4Cl)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,RAUUWNVUOPNMBL-ZBNJQWJESA-N
+rxn:1:11567:61714,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4ccccc4)S(=O)(=O)c4ccccc4Cl)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,UXXHKJFIMGZVMD-GBVNQQITSA-N
+rxn:1:13035:49046,CC1(C)C2CC=C(COC(=O)c3ccc(-c4cn(CCC(O)C(O)c5c[nH]c6c(Cl)ncnc56)nn4)cc3)C1C2,CRVIJXPHFHUMEL-UHFFFAOYSA-N
+rxn:1:1425:60629,CN(C)S(=O)(=O)n1cnc(-c2cn(-c3nc4c5ncnc4n3[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]4O[C@@H](N5)C(O)[C@H]4O)[C@H](O)C3O)nn2)c1,WEAFKXDKPSLQAT-GDDKLUFASA-N
+rxn:1:14889:58982,CC(C)c1ccc(S(=O)(=O)n2cc([C@]3(OS(=O)(=O)[O-])CC[C@H]4[C@@H]5CCC6=CC(=O)CC[C@@H]6[C@H]5CC[C@@]43C)nn2)cc1,NESUHQVDWRBSCR-TZYRBOAVSA-M
+rxn:1:22757:65015,N#Cc1c(N2CC(Cn3cc(-c4cncc(-n5nc(C6CCC6)c(I)c5Br)c4)nn3)CC2=O)sc2c1CCCCC2,BPZGYMBLFLTZNU-UHFFFAOYSA-N
+rxn:1:22759:65015,N#Cc1c(N2CC(Cn3cc(-c4cncc(-n5nc(C6CCC6)c(Br)c5I)c4)nn3)CC2=O)sc2c1CCCCC2,GEFNMTXHXJJQNE-UHFFFAOYSA-N
+rxn:1:23188:58588,CC1CCC(N(C)CCn2cc(CC3(C#N)CC(F)(F)C3)nn2)CC1,KUESIVDSUWVVTK-UHFFFAOYSA-N
+rxn:1:23764:46779,CC(=O)c1cn([C@H]2C[C@H](c3cn(-c4ccccc4C=C(CO)B4OC(C)(C)C(C)(C)O4)nn3)C2)nn1,GJAWODMAZMCKPF-KESTWPANSA-N
+rxn:1:23765:46779,CC(=O)c1cn([C@H]2C[C@@H](c3cn(-c4ccccc4C=C(CO)B4OC(C)(C)C(C)(C)O4)nn3)C2)nn1,GJAWODMAZMCKPF-PUZFROQSSA-N
+rxn:1:30023:61190,CC(=O)N1CCCNC(=O)[C@@H]2C[C@@H](CCN2C(=O)c2cn(C3CN(C(=O)CCC(F)(F)F)C3)nn2)c2ccccc2OCCC1,BXESBQZVRCKQLU-BWKNWUBXSA-N
+rxn:1:30261:62386,O=C(Cl)CCn1cc(C(=O)N2CC[C@H]3C[C@@H]2C(=O)NCCCN(C(=O)C2CC(F)(F)C2)CCOc2ccccc23)nn1,LZVRZWMYXMHTRO-PGRDOPGGSA-N
+rxn:1:30747:61592,CC(=O)N1CCCOc2ccccc2-c2noc(n2)CCC(=O)NC(C2CCN(C(=O)c3cn([C@@H](CCl)[C@H](O)CCl)nn3)CC2)CC1,DFEZLTIRWCFSFW-MIGGUSAYSA-N
+rxn:1:3102:54321,CCOC(=O)C1(Cc2cn(CCC3C(c4ccc5c(C)n[nH]c5c4)C3(F)F)nn2)CCNCC1,WQHSVZVFTNJBLF-UHFFFAOYSA-N
+rxn:1:3102:54323,CCOC(=O)C1(Cc2cn(CCC3C(c4ccc5[nH]c(C)nc5c4)C3(F)F)nn2)CCNCC1,LLTXGKLXFMMHJY-UHFFFAOYSA-N
+rxn:1:31079:53514,CC(C)(C)OC(=O)C1(Cc2cn(CCC3C(c4c[nH]nc4C#N)C3(F)F)nn2)CC1,MXHZGXFPKBZHLC-UHFFFAOYSA-N
+rxn:1:31221:60629,CS(=O)(=O)N(c1ccccc1)c1cn(-c2nc3c4ncnc3n2[C@@H]2O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]3O[C@@H](N4)C(O)[C@H]3O)[C@H](O)C2O)nn1,JMLONVBQMIBUPP-ZJBFOWKNSA-N
+rxn:1:31317:60629,Cc1ccc(S(=O)(=O)N(c2ccccc2)c2cn(-c3nc4c5ncnc4n3[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]4O[C@@H](N5)C(O)[C@H]4O)[C@H](O)C3O)nn2)cc1,CJEZENBDQYZNCW-TZWKLSDASA-N
+rxn:1:31369:46761,CC(C)(C)OC(=O)N1CCC(=Cc2cn(CCC=Cc3c[nH]c4nc(Cl)nc(Cl)c34)nn2)CC1,UQWMHULIYYIKAN-UHFFFAOYSA-N
+rxn:1:31890:46175,CC(C)(C)OC(=O)N1CCC(CF)(c2cn(CCC=Cc3cnc4[nH]c(=O)oc4c3)nn2)CC1,XTFQXAPQMORVPU-UHFFFAOYSA-N
+rxn:1:32299:54734,C=CCOC(=O)N1CC2(CCOCC2)C1c1cn(CCC2C(c3cnc4[nH]cc(C=O)c4c3)C2(F)F)nn1,BZPHYJDOTXTDLQ-UHFFFAOYSA-N
+rxn:1:32419:59611,CC(C)N(C(=O)Cn1cc(CSC2=NC(=CN(C)C)C(=O)N2)nn1)C(C)C,CETKHADOMWXWIL-UHFFFAOYSA-N
+rxn:1:33395:43967,CS(=O)(=O)N(Cc1ccc(Cl)cc1)Cc1cn([C@@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)nn1,NVDBLKYLMDSKQF-ZHALLVOQSA-N
+rxn:1:34590:60299,CCSc1ccccc1C(=O)N1CCC(n2cc(-c3ccc(C(=O)N4CCO[C@@H](C(=O)OC)C4)c(Cl)c3)nn2)CC1,JOOJCYUQJCPATG-RUZDIDTESA-N
+rxn:1:34723:58993,CC1=NOC(=O)C1=Cc1ccc(OCc2cn(CCN3CCC(C(C)(C)C)CC3)nn2)c(Br)c1,GRZRJFRSUSWTAJ-UHFFFAOYSA-N
+rxn:1:39107:49710,CC(C)(C)OC(=O)N1CCC(C)(c2cn(CC3C(c4c[nH]nc4C#N)C3(F)F)nn2)CC1,XRSSEPDUZCKEOJ-UHFFFAOYSA-N
+rxn:1:4001:43967,CS(=O)(=O)N(Cc1ccc(F)cc1)Cc1cn([C@@H]2C[C@H](n3ccc(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)O)nn1,UAPHGHSZMAPYTR-ZHALLVOQSA-N
+rxn:1:400:60629,Cc1ccc(S(=O)(=O)Oc2cn(-c3nc4c5ncnc4n3[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]4O[C@@H](N5)C(O)[C@H]4O)[C@H](O)C3O)nn2)cc1,PKIZGEFCOKQPSV-ZJBFOWKNSA-N
+rxn:1:40197:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CC=Cc5ccc([N+](=O)[O-])s5)nn4)ncn3)CC2)OC1(C)C,DXPPBMGZBQYLRL-UHFFFAOYSA-N
+rxn:1:4021:61714,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4ccccc4)S(=O)(=O)c4ccc(Cl)cc4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,JMBWILYRMPPCKZ-HQJRIGLESA-N
+rxn:1:40445:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CC=Cc5ncccc5[N+](=O)[O-])nn4)ncn3)CC2)OC1(C)C,HSZFLHBYQSZIHW-UHFFFAOYSA-N
+rxn:1:41166:26628,COC(=O)c1cnc(Cl)c(C=CCn2cc(C3CC(=O)N(c4ccc(N5CCCC5)c(F)c4)C3)nn2)c1,RDMDGFZHTIFCBI-UHFFFAOYSA-N
+rxn:1:41195:5242,C=C(C)Cn1c(SCc2cn(CC=Cc3c[nH]c(C(=O)C(Cl)(Cl)Cl)c3)nn2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,HEMVWJKVVYJZMZ-UHFFFAOYSA-N
+rxn:1:41289:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CC=Cc5cccc6c5C(=O)C(=O)N6)nn4)ncn3)CC2)OC1(C)C,OCEBGODYGNULSC-UHFFFAOYSA-N
+rxn:1:41324:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(CC=Cc2ccc3[nH]c(=O)[nH]c(=O)c3c2)nn1,WIISWLKLVJZVJC-UHFFFAOYSA-N
+rxn:1:41475:29052,CC1(C)OB(C(F)=CCCc2cn(CC=Cc3ccc(-c4cc(C(=O)O)[nH]n4)cc3)nn2)OC1(C)C,YKLVJKVUUDDUIM-UHFFFAOYSA-N
+rxn:1:41755:29090,CC(=O)Oc1ccc(C=CCn2cc(-c3cc(N4CCC(=C(F)B5OC(C)(C)C(C)(C)O5)CC4)ncn3)nn2)cc1,MQQQKQGITHYENK-UHFFFAOYSA-N
+rxn:1:42375:29100,CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1cnn(CCc2cn(CC#Cc3nc[nH]c3[N+](=O)[O-])nn2)c1,IGJWKYRZIILMQQ-UHFFFAOYSA-N
+rxn:1:43185:13829,C[C@@]1(c2cn(CC#Cc3ccc(C=CC(=O)O)cc3)nn2)CC(F)(F)CN1C(=O)OCc1ccccc1,PNPBKZNKCDBJRB-SANMLTNESA-N
+rxn:1:43405:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CC#Cc2ccc(C3(C#N)CC3)cc2)nn1,WRTVYQKQPSDTCP-UHFFFAOYSA-N
+rxn:1:43449:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(CC#Cc2ccc3[nH]c(=O)[nH]c(=O)c3c2)nn1,VHRZUIOGLVTZQL-UHFFFAOYSA-N
+rxn:1:43755:24449,CC(=O)NCC#Cc1cccc(-n2cc(C3CC(=O)N([C@H](C(=O)O)C(C)(C)S)C3)nn2)c1,DWYYSDZYQNAODC-OTOKDRCRSA-N
+rxn:1:4411:44664,O=C(C1CCCN1CCc1cn(CCC#Cc2ccc3nc(Cl)sc3c2)nn1)N1CCNCC1,VSSWYTNNJDWIEQ-UHFFFAOYSA-N
+rxn:1:4411:45051,O=C(C1CCCN1CCc1cn(CCC#Cc2ccc3nccc(Cl)c3c2)nn1)N1CCNCC1,JVEMWCKBCKKOOJ-UHFFFAOYSA-N
+rxn:1:4411:45054,O=C(C1CCCN1CCc1cn(CCC#Cc2ccc3c(Cl)ccnc3c2)nn1)N1CCNCC1,OITSWMIUHLLSQC-UHFFFAOYSA-N
+rxn:1:44240:29053,CC(C)(C=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(CCC#Cc2nc[nH]c2[N+](=O)[O-])nn1,SKOOUKNMAYWORR-UHFFFAOYSA-N
+rxn:1:44240:29080,CC1(C)OB(C(F)=Cc2cn(Cc3cn(CCC#Cc4nc[nH]c4[N+](=O)[O-])nn3)nc2-c2ccccn2)OC1(C)C,VOJBMDGZUOQDDN-UHFFFAOYSA-N
+rxn:1:44240:29084,CC1(C)OB(C(F)=Cc2cn(Cc3cn(CCC#Cc4nc[nH]c4[N+](=O)[O-])nn3)nc2-c2cccs2)OC1(C)C,BXBHCZOTNDMZCI-UHFFFAOYSA-N
+rxn:1:44240:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCC#Cc5nc[nH]c5[N+](=O)[O-])nn4)ncn3)CC2)OC1(C)C,AJIGGSBBTMWGHM-UHFFFAOYSA-N
+rxn:1:44241:29071,CC1(C)OB(C(F)=Cc2cc(-c3ccccn3)nn2Cc2cn(CCC#Cc3nc([N+](=O)[O-])c[nH]3)nn2)OC1(C)C,RLQBADDMTSMYMK-UHFFFAOYSA-N
+rxn:1:44241:29080,CC1(C)OB(C(F)=Cc2cn(Cc3cn(CCC#Cc4nc([N+](=O)[O-])c[nH]4)nn3)nc2-c2ccccn2)OC1(C)C,AMYMDTIQYBTKTP-UHFFFAOYSA-N
+rxn:1:44502:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CCC#Cc4c(Cl)cc(N)cc4Cl)nn3)nc2)CC1,YWNSJXJHLGHJEQ-WGSAOQKQSA-N
+rxn:1:44664:18114,CCOC(=O)N1CCc2nn(C3CCCCC3)c(-c3cn(CCC#Cc4ccc5nc(Cl)sc5c4)nn3)c2C1,ZFGVJKWHGGWYEM-UHFFFAOYSA-N
+rxn:1:45104:29052,CC1(C)OB(C(F)=CCCc2cn(CCC#Cc3ccc4[nH]c(=O)[nH]c(=O)c4c3)nn2)OC1(C)C,FSMNZNGBOLJHIB-UHFFFAOYSA-N
+rxn:1:45104:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(CCC#Cc2ccc3[nH]c(=O)[nH]c(=O)c3c2)nn1,NRIVDUVWQLYOIT-UHFFFAOYSA-N
+rxn:1:45113:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCC#Cc5ccc6[nH]c(C(=O)O)cc6c5)nn4)ncn3)CC2)OC1(C)C,OZIWWQNJGMFRQG-UHFFFAOYSA-N
+rxn:1:45122:18112,COC(=O)N1CCc2nn(CCF)c(-c3cn(CCC#Cc4cccc(N5CCOCC5)c4)nn3)c2C1,RWJXEXWTNDCOGW-UHFFFAOYSA-N
+rxn:1:45127:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCC#Cc5cnc6[nH]cc([N+](=O)[O-])c6c5)nn4)ncn3)CC2)OC1(C)C,MWIWANVIGWNTQZ-UHFFFAOYSA-N
+rxn:1:45130:29052,CC1(C)OB(C(F)=CCCc2cn(CCC#Cc3cc([N+](=O)[O-])c4cn[nH]c4c3)nn2)OC1(C)C,VXTIHVMWBQNPQN-UHFFFAOYSA-N
+rxn:1:45153:18112,COC(=O)N1CCc2nn(CCF)c(-c3cn(CCC#Cc4ccc(N5CCN(C)CC5)cc4)nn3)c2C1,BVGRIRRRRMNZHA-UHFFFAOYSA-N
+rxn:1:45155:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCC#Cc5ccc([N+](=O)[O-])c6cccnc56)nn4)ncn3)CC2)OC1(C)C,YQTHWIUOLUBFCL-UHFFFAOYSA-N
+rxn:1:45236:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CCC#Cc2cc(F)cc(Br)c2)nn1,NBDKFPZLQBQHHU-UHFFFAOYSA-N
+rxn:1:45664:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCC=Cc5ncc([N+](=O)[O-])s5)nn4)ncn3)CC2)OC1(C)C,UKFPVVYWXFJDPH-UHFFFAOYSA-N
+rxn:1:45688:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CCC=Cc2cnc(F)c(C)c2)nn1,FZDNDUQCBWUNGY-UHFFFAOYSA-N
+rxn:1:45735:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CCC=Cc2ncc(Cl)cc2Cl)nn1,KCAYKYGPFKMMMZ-UHFFFAOYSA-N
+rxn:1:45740:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CCC=Cc2c(Cl)ccnc2Cl)nn1,OQAMIDWIYBUFRX-UHFFFAOYSA-N
+rxn:1:4637:55992,CCOC(=O)[C@H]1C[C@](F)(Cn2cc(CNC(C#N)c3cc(Cl)c4c(c3)OCO4)nn2)C1,ZWQRPKFTDHMKDM-JWRDOFRZSA-N
+rxn:1:46588:18112,COC(=O)N1CCc2nn(CCF)c(-c3cn(CCC=Cc4ccc(N5CCNCC5)cc4)nn3)c2C1,WWHYJCAHPJRXFV-UHFFFAOYSA-N
+rxn:1:46588:32946,CC(=O)N1CC[C@H]1C(=O)Nc1ncc(Br)nc1-c1cn(CCC=Cc2ccc(N3CCNCC3)cc2)nn1,XWJUDXNFRSDBDB-QFIPXVFZSA-N
+rxn:1:46590:29058,CC(CC=C(F)B1OC(C)(C)C(C)(C)O1)c1cn(CCC=Cc2ccc3[nH]c(=O)[nH]c(=O)c3c2)nn1,XFYHSCFYVXQDFH-UHFFFAOYSA-N
+rxn:1:46689:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CCC=Cc2ccc(Cl)cc2Br)nn1,OHJLWWAEUCMTLI-UHFFFAOYSA-N
+rxn:1:46779:24346,CC1(C)OB(C(=Cc2ccccc2-n2cc(CSc3nc4c(c(=O)[nH]3)C(c3ccc(Cl)cc3)CC(=O)N4)nn2)CO)OC1(C)C,OBFKPABHSYWLRN-UHFFFAOYSA-N
+rxn:1:47229:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CC(O)C(O)c5nc([N+](=O)[O-])c[nH]5)nn4)ncn3)CC2)OC1(C)C,NZLGUSHIMGZPET-UHFFFAOYSA-N
+rxn:1:47643:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CC(O)C(O)c2ccc3nc(Cl)sc3c2)nn1,FCOQDIYJAVCQBG-UHFFFAOYSA-N
+rxn:1:48223:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CC(O)C(O)c4cc(F)c(Br)c(F)c4)nn3)nc2)CC1,FXNOFEIERROSSY-HJCMLJTFSA-N
+rxn:1:49514:24717,CC(=O)SCC1C(c2cccc(-n3cc(C4CC(=O)N([C@@H](CCO)C(=O)O)C4)nn3)c2)C1(F)F,KCKSCKNEEYHQDP-OIQIGCGKSA-N
+rxn:1:49710:39725,CC(C)(C)OC(=O)NC1(c2cn(CC3C(c4c[nH]nc4C#N)C3(F)F)nn2)CCC1,WPKGCXPFJXJREI-UHFFFAOYSA-N
+rxn:1:50573:5242,C=C(C)Cn1c(SCc2cn(CC3C(c4ccc5[nH]c(=O)[nH]c5c4)C3(F)F)nn2)nc2c(c1=O)C1(CCCCC1)Cc1ccccc1-2,JPSLNTJZIZYSRA-UHFFFAOYSA-N
+rxn:1:51226:32299,C=CCOC(=O)N1CC2(CCOCC2)C1c1cn(CC2C(c3cnc4[nH]cc(C=O)c4c3)C2(F)F)nn1,ZXRUSMQTJDRQCD-UHFFFAOYSA-N
+rxn:1:51305:18112,COC(=O)N1CCc2nn(CCF)c(-c3cn(CC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)c2C1,OTWQUWTUUVIUCV-UHFFFAOYSA-N
+rxn:1:51305:18115,CCOC(=O)N1CCc2nn(C3CC3)c(-c3cn(CC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)c2C1,CXRZAQIBEZZJHB-UHFFFAOYSA-N
+rxn:1:51305:4486,O=C(O)[C@@H]1Cc2ccccc2N1C(=O)NCc1cn(CC2C(c3cccc(N4CCNCC4)c3)C2(F)F)nn1,DVFJSCOPJCALPZ-RZMWZJFBSA-N
+rxn:1:51305:9904,CC(=O)N1CCC(N(C)Cc2cn(CC3C(c4cccc(N5CCNCC5)c4)C3(F)F)nn2)CC1,KZCKZSVZMHETST-UHFFFAOYSA-N
+rxn:1:51306:18112,COC(=O)N1CCc2nn(CCF)c(-c3cn(CC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)c2C1,HKNBGDVZPBZSBT-UHFFFAOYSA-N
+rxn:1:51306:18113,CCOC(=O)N1CCc2nn(C)c(-c3cn(CC4C(c5ccc(N6CCNCC6)cc5)C4(F)F)nn3)c2C1,GDRWTOFHTRHVCX-UHFFFAOYSA-N
+rxn:1:51455:33262,COC(=O)[C@@H]1COCCN1C(=O)c1ccc(-c2cn(CC3C(c4ccc(N5CCN(C)CC5)cc4)C3(F)F)nn2)c(C)c1,ILNKFCDMTLLDJT-QLADNINMSA-N
+rxn:1:51455:33996,COC(=O)[C@H]1COCCN1C(=O)c1ccc(-c2cn(CC3C(c4ccc(N5CCN(C)CC5)cc4)C3(F)F)nn2)c(C)c1,ILNKFCDMTLLDJT-YVVHSEAESA-N
+rxn:1:51456:11601,COC(=O)c1cc(C2C(Cn3cc(CSc4nc5cc(C(=O)N6CCCCCC6)ccc5[nH]4)nn3)C2(F)F)cc2[nH]ncc12,MDIDMOCKGYNXFQ-UHFFFAOYSA-N
+rxn:1:51456:1875,CCN1CCN(C(C)(C)c2cn(CC3C(c4cc(C(=O)OC)c5cn[nH]c5c4)C3(F)F)nn2)CC1,JKFNVINVFKORET-UHFFFAOYSA-N
+rxn:1:51457:13108,CCOC1CCCN(C(=O)c2cccc(-c3cn(CC4C(c5n[nH]c6cc(C(=O)OC)ccc56)C4(F)F)nn3)c2)C1,VTESIZVROUNIOT-UHFFFAOYSA-N
+rxn:1:52385:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCC5CC5c5cc([N+](=O)[O-])ccn5)nn4)ncn3)CC2)OC1(C)C,ZYGBQZPEJAMKGQ-UHFFFAOYSA-N
+rxn:1:52794:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CCC4CC4c4cnc(C(F)(F)F)nc4)nn3)nc2)CC1,HUEPFAUYVCEGEN-LZECIGFVSA-N
+rxn:1:53162:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CCC2CC2c2c[nH]nc2-c2ccc(F)cc2)nn1,WLOCKMVYRDIIPF-UHFFFAOYSA-N
+rxn:1:53202:32946,CC(=O)N1CC[C@H]1C(=O)Nc1ncc(Br)nc1-c1cn(CCC2CC2c2ccc(N3CCOCC3)cc2)nn1,XEVLDAXQDXMVRX-IRSIHTCSSA-N
+rxn:1:53211:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCC5CC5c5cc([N+](=O)[O-])c6cn[nH]c6c5)nn4)ncn3)CC2)OC1(C)C,JFJXZLZUFBIYRB-UHFFFAOYSA-N
+rxn:1:53301:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(-c2ccccc2C2CC2CCCl)nn1,HUGARZSBEBSPFK-UHFFFAOYSA-N
+rxn:1:53320:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CCC2C(c3ccsc3)C2(F)F)nn1,DADODFHSILSMAP-UHFFFAOYSA-N
+rxn:1:53514:9904,CC(=O)N1CCC(N(C)Cc2cn(CCC3C(c4c[nH]nc4C#N)C3(F)F)nn2)CC1,SFWNSKCFWOKNEJ-UHFFFAOYSA-N
+rxn:1:53692:8656,CC(c1cn(CCC2C(c3n[nH]c(N)c3C#N)C2(F)F)nn1)N(C(=O)CCl)C1CCCCC1,IGYRFZQYWKVKEO-UHFFFAOYSA-N
+rxn:1:54315:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CCC4C(c5n[nH]c6cc(Br)ccc56)C4(F)F)nn3)nc2)CC1,AETPBAJPOJTWCN-KPUJNDMGSA-N
+rxn:1:54802:33976,CCN1CCC(C(=O)Nc2ccc(-c3cn(CCC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)nc2)CC1,CHRXQZWZJWGOJU-UHFFFAOYSA-N
+rxn:1:54802:6597,O=C(O)c1c(C2CC2)nn2ccn(Cc3cn(CCC4C(c5cccc(N6CCNCC6)c5)C4(F)F)nn3)c12,DOMGDCRPERMQHC-UHFFFAOYSA-N
+rxn:1:55235:33319,Cc1ccc(C(=O)N2CC(N3CC(N(C)C)C3)C2)cc1-c1cn(CC2CC2c2ccc(F)c(F)c2)nn1,QYCSLGGWDQEMAV-UHFFFAOYSA-N
+rxn:1:56891:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CC5CC5c5ccc([N+](=O)[O-])c6cnccc56)nn4)ncn3)CC2)OC1(C)C,NORRFGXYMRGDJC-UHFFFAOYSA-N
+rxn:1:57170:30261,O=C1NCCCN(C(=O)C2CC(F)(F)C2)CCOc2ccccc2[C@H]2CCN(C(=O)c3cn(CCCc4cncc(O)c4)nn3)[C@@H]1C2,QKZSXHDTXXUSNJ-NEKDWFFYSA-N
+rxn:1:58572:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCCc5n[nH]c6ccc([N+](=O)[O-])cc56)nn4)ncn3)CC2)OC1(C)C,LNKQPYSMQNYATE-UHFFFAOYSA-N
+rxn:1:59155:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CCCCc4c(F)cc(Br)cc4F)nn3)nc2)CC1,GKLZFCANWMYPTM-WGSAOQKQSA-N
+rxn:1:59263:33772,CC(C)(C)[C@H]1CC[C@H](C(=O)Nc2ccc(-c3cn(CCCCc4c(N)ccc(F)c4F)nn3)nc2)CC1,ZHHGLXBQFORESY-WGSAOQKQSA-N
+rxn:1:59499:29090,CC1(C)OB(C(F)=C2CCN(c3cc(-c4cn(CCCCc5cccc6c5C(=O)C(=O)N6)nn4)ncn3)CC2)OC1(C)C,GTXKMYGWUUDIIO-UHFFFAOYSA-N
+rxn:1:59751:24767,CCC(C(=O)N1CCC(n2cc(CSc3nc4c(c(=O)[nH]3)C(c3c(F)cccc3Cl)CC(=O)N4)nn2)CC1)c1ccccc1,UROXKLQMYLBCRL-UHFFFAOYSA-N
+rxn:1:60629:15201,CC(C)S(=O)(=O)c1ccc(-n2[nH]c(=O)cc2-c2cn(-c3nc4c5ncnc4n3[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]4O[C@@H](N5)C(O)[C@H]4O)[C@H](O)C3O)nn2)cc1,SWYTZQGBOXLSCJ-BVXSFTRSSA-N
+rxn:1:60629:17874,CS(=O)(=O)c1ccc(-n2ccnc2-c2cn(-c3nc4c5ncnc4n3[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]4O[C@@H](N5)C(O)[C@H]4O)[C@H](O)C3O)nn2)cc1,GUKSWJJJXYYTEM-KQTUCWQTSA-N
+rxn:1:60629:2037,CN(C)S(=O)(=O)C1(c2cn(-c3nc4c5ncnc4n3[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]4O[C@@H](N5)C(O)[C@H]4O)[C@H](O)C3O)nn2)CC1,WXGUKTGYEFKCFR-AGCDOHONSA-N
+rxn:1:60629:22281,CS(=O)(=O)c1cnn(-c2ccc(-c3cn(-c4nc5c6ncnc5n4[C@@H]4O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]5O[C@@H](N6)C(O)[C@H]5O)[C@H](O)C4O)nn3)cc2)c1N,YFHCNDWSCCYAJU-NIGLUBPNSA-N
+rxn:1:60629:22300,CS(=O)(=O)c1cnn(-c2ccc(-c3cn(-c4nc5c6ncnc5n4[C@@H]4O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]5O[C@@H](N6)C(O)[C@H]5O)[C@H](O)C4O)nn3)cc2)c1I,RRDKXBATHOYLBH-NIGLUBPNSA-N
+rxn:1:60648:13829,CCc1n[nH]c(C2CCOCC2)c1Cn1cc([C@]2(C)CC(F)(F)CN2C(=O)OCc2ccccc2)nn1,VGLXUJWNVRLNNS-VWLOTQADSA-N
+rxn:1:60927:38339,COC1(C(F)(F)F)CN(C(=O)Cn2cc(CNC=C(C#N)C#N)nn2)C1,AJWKPJGAZIQQJT-UHFFFAOYSA-N
+rxn:1:60935:31571,CC=CC=CC(=O)NCc1cn(CC(=O)N2CCC(OC)(C(F)(F)F)C2)nn1,RIHQEBNABORPBX-UHFFFAOYSA-N
+rxn:1:60942:11711,C=CCCCC(C)(C)c1cn(CC(=O)N2CCC(C)(CF)CC2)nn1,JTFGDXOOCDTCLM-UHFFFAOYSA-N
+rxn:1:60943:9253,CC1=NOC(=O)C1=Cc1ccccc1OCc1cn(CCN2CCC(C)(CF)CC2)nn1,SSYRMSRSLGHHQL-UHFFFAOYSA-N
+rxn:1:61019:33943,Cc1cc(C(=O)N2CC(=CC#N)C2)ccc1-c1cn(CC(=O)N2CCN(CCF)CC2)nn1,WKAWENRLUNQASE-UHFFFAOYSA-N
+rxn:1:61019:35711,CC(NC(=O)c1cccc(B2OCC(C)(C)CO2)c1)c1cn(CC(=O)N2CCN(CCF)CC2)nn1,NQQIXKXGRHGNEP-UHFFFAOYSA-N
+rxn:1:61019:4180,CCC(C)(C#N)NCc1cn(CC(=O)N2CCN(CCF)CC2)nn1,HNANGFBFNDHULF-UHFFFAOYSA-N
+rxn:1:61019:4763,O=C(Cn1cc(CSc2nc(Cl)c3c(n2)SC2CN(C(=O)c4ccccc4)CCC32)nn1)N1CCN(CCF)CC1,KIKORHKXEGKFLC-UHFFFAOYSA-N
+rxn:1:61019:6521,CC(C)=CCC(C)(C)c1cn(CC(=O)N2CCN(CCF)CC2)nn1,CYXCNZOAPUZQTR-UHFFFAOYSA-N
+rxn:1:61102:11711,C=CCCCC(C)(C)c1cn(CC(=O)N2CCC(CCF)CC2)nn1,PVCSMMNWYANEKV-UHFFFAOYSA-N
+rxn:1:61102:4763,O=C(Cn1cc(CSc2nc(Cl)c3c(n2)SC2CN(C(=O)c4ccccc4)CCC32)nn1)N1CCC(CCF)CC1,STMKGEBDCIDFME-UHFFFAOYSA-N
+rxn:1:61102:6521,CC(C)=CCC(C)(C)c1cn(CC(=O)N2CCC(CCF)CC2)nn1,YSAZOUYFQHWGJD-UHFFFAOYSA-N
+rxn:1:61109:9255,CC1=NOC(=O)C1=Cc1ccc(OCc2cn(CCN3CCC(CF)CC3)nn2)c(Cl)c1,QOPUSQDSNLWFPD-UHFFFAOYSA-N
+rxn:1:61129:17708,CCC(CC)C(=O)N1CC(n2cc(-c3cc(CC4CCCC4)n(CCF)n3)nn2)C1,MXVAONRMKPXFJO-UHFFFAOYSA-N
+rxn:1:61190:29986,CC(=O)N1CCCNC(=O)[C@H]2C[C@H](CCN2C(=O)c2cn(C3CN(C(=O)CCC(F)(F)F)C3)nn2)c2ccccc2OCC1,SUASVQJCOBOPKY-GBXCKJPGSA-N
+rxn:1:61714:11525,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4cccc(Br)c4)S(=O)(=O)c4cccc(Cl)c4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,REQZVVCTJZJYJY-NGTFANCRSA-N
+rxn:1:61714:11529,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(CN(c4ccc(Br)cc4)S(=O)(=O)c4cccc(Cl)c4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,CDAHGCCWHFKWIZ-NGTFANCRSA-N
+rxn:1:61714:12278,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(-c4cc(Br)cc(OS(=O)(=O)F)c4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,DLZYTNOZTQGIQF-DUEAPYQISA-N
+rxn:1:61714:2707,O=P(O)(O)OP1(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2c(-n3cc(-c4cccc(S(=O)(=O)Cl)c4)nn3)nc3c(ncnc32)N[C@H]2O[C@H](CO1)[C@@H](O)[C@H]2O,YKRRRODAUZQFBW-NTYSQGLTSA-N
+rxn:1:61714:28478,CN(C)S(=O)(=O)c1ccc(-c2cn(-c3nc4c5ncnc4n3[C@@H]3O[C@H](COP(=O)(OP(=O)(O)O)OC[C@H]4O[C@H](N5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)nn2)cc1,RUHIHFUYCSLVHK-RBXIVBJRSA-N
+rxn:1:61876:29940,CC(=O)N1CCCNC(=O)[C@@H]2C[C@@H](CN(C(=O)c3cn(CC4OCCNCC4(F)F)nn3)C2)c2ccccc2OCC1,UHVSSNRDISHJIC-SXNCYPNXSA-N
+rxn:1:61876:29993,CCc1ocnc1C(=O)N1CCCNC(=O)[C@H]2C[C@H](CCN2C(=O)c2cn(CC3OCCNCC3(F)F)nn2)c2ccccc2OCC1,GVQIEUHPIHTKGN-OSEULSFCSA-N
+rxn:1:61876:29996,Cc1ncncc1C(=O)N1CCCNC(=O)[C@H]2C[C@H](CCN2C(=O)c2cn(CC3OCCNCC3(F)F)nn2)c2ccccc2OCC1,XTQKUOSMIZDKAQ-ZFAKDKHVSA-N
+rxn:1:61876:29999,Cc1ocnc1C(=O)N1CCCNC(=O)[C@H]2C[C@H](CCN2C(=O)c2cn(CC3OCCNCC3(F)F)nn2)c2ccccc2OCC1,XRCBDTKMGYSNJM-ZVZHDGNBSA-N
+rxn:1:61876:30015,CCn1cc(C(=O)N2CCCNC(=O)[C@@H]3C[C@@H](CCN3C(=O)c3cn(CC4OCCNCC4(F)F)nn3)c3ccccc3OCCC2)cn1,IQICAERUACPRTF-NANLIHLTSA-N
+rxn:1:61876:30133,CN1CCCN(C(=O)c2cnccn2)CCOc2ccc(C3CC3)cc2[C@H]2C[C@H](CN(C(=O)c3cn(CC4OCCNCC4(F)F)nn3)C2)C1=O,GJDFNQDYLXSSTQ-ACKJMCFBSA-N
+rxn:1:61876:30136,O=C1NCCCN(C(=O)c2cc[nH]n2)CCCOc2ccccc2[C@H]2C[C@@H]1CN(C(=O)c1cn(CC3OCCNCC3(F)F)nn1)C2,MVUKQGRXTRLZAW-QNWUEUMSSA-N
+rxn:1:61876:30160,O=C1NCCCN(C(=O)c2cccnn2)CCCOc2ccccc2[C@H]2C[C@@H]1CN(C(=O)c1cn(CC3OCCNCC3(F)F)nn1)C2,IYYOWPFTEGFIOL-SYDXZMBCSA-N
+rxn:1:61876:30761,CC(C)CC(=O)N1CCCC2(CN(C)C(=O)c3cnn(c3)CC1)CN(C(=O)c1cn(CC3OCCNCC3(F)F)nn1)CCO2,XLLMWAQPLRVTDG-UHFFFAOYSA-N
+rxn:1:62019:14355,C=C(C)Cn1c(SCc2cn(-c3ccc(C(=O)N4CCCC(F)(F)C4)cc3)nn2)nc2sc3c(c2c1=O)CCCC3,YEPGNWUHTJEBFD-UHFFFAOYSA-N
+rxn:1:62052:12979,N=c1c2nc(-n3cc(-c4ccc(NC(=O)c5cccc(Br)c5F)cc4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,DOYYHLXLPJNPAJ-UHFFFAOYSA-N
+rxn:1:62052:14334,CN(C)C(=O)c1cncc(-c2cn(-c3nc4c(=N)n5cnc4n3C3OC(COP(=O)(O)OP(=O)(O)OCC4OC5C(O)C4O)C(O)C3O)nn2)c1,MYEUVXZYZIMFDV-UHFFFAOYSA-N
+rxn:1:62052:23830,N=c1c2nc(-n3cc(C4(n5ccnc5)CCS(=O)(=O)CC4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,CPHODJASSSMLMQ-UHFFFAOYSA-N
+rxn:1:62052:28292,N=c1c2nc(-n3cc(CON4C(=O)c5ccccc5C4=O)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,ISZLKGGBRKKOPQ-UHFFFAOYSA-N
+rxn:1:62052:33579,N=c1c2nc(-n3cc(CN(C4CCCC4)S(=O)(=O)c4ccc(F)cc4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,BMDKQNVFCRBUOA-UHFFFAOYSA-N
+rxn:1:62052:38687,N=c1c2nc(-n3cc(-c4cccc(S(N)(=O)=O)c4)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,OOTJKNDFPJWLQT-UHFFFAOYSA-N
+rxn:1:62052:6276,N=c1c2nc(-n3cc([C@H]4CS(=O)(=O)C[C@H]4O)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,YJMREEJUYJNOIA-BMUIZXBGSA-N
+rxn:1:62052:9315,N=c1c2nc(-n3cc(CN4C(=O)c5ccccc5S4(=O)=O)nn3)n3c2ncn1C1OC(COP(=O)(O)OP(=O)(O)OCC2OC3C(O)C2O)C(O)C1O,NEYOFDWYPNULMX-UHFFFAOYSA-N
+rxn:1:62271:11776,CN(C)C(=O)N1CCC(c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)C1,LPSINFOTFWLCNU-UHFFFAOYSA-N
+rxn:1:62271:12703,CN(C(=O)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1)c1ccncc1,SWDAEKQSVRRGFC-UHFFFAOYSA-N
+rxn:1:62271:12809,O=C(Nc1ccc(I)cc1)c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,PAKKAMCCKKZKQI-UHFFFAOYSA-N
+rxn:1:62271:13550,CC(c1cccnc1)N(C)C(=O)c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,IXRGSKRADNVPMV-UHFFFAOYSA-N
+rxn:1:62271:13624,CN(C(=O)c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1)c1ccc(Br)cn1,BPMAUUHTSFTMOK-UHFFFAOYSA-N
+rxn:1:62271:13771,O=C(Nc1cccc(I)c1)c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,GWERNGZUOMLSDM-UHFFFAOYSA-N
+rxn:1:62271:15025,O=c1cc(Cl)n(-c2ccc(-c3cn(-c4nc5c6ncnc5n4C4OC(COP(=O)(OP(=O)(O)O)OCC5OC(N6)C(O)C5O)C(O)C4O)nn3)cc2)[nH]1,UKOZZXWKNAGEMA-UHFFFAOYSA-N
+rxn:1:62271:15115,O=c1cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)n(-c2ccc(F)cc2F)[nH]1,YYPOLDKPALHAFT-UHFFFAOYSA-N
+rxn:1:62271:15116,O=c1cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)n(-c2ccc(F)cc2Br)[nH]1,RUGGDZVFKCTNHH-UHFFFAOYSA-N
+rxn:1:62271:15286,O=c1cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)n(-c2cc(C(F)(F)F)ccn2)[nH]1,IISINVACCOMBKI-UHFFFAOYSA-N
+rxn:1:62271:15297,O=c1cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)n(-c2cccc(C(F)(F)F)n2)[nH]1,JWENPYLHHIUOKV-UHFFFAOYSA-N
+rxn:1:62271:15304,O=c1cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)n(-c2ccc(C(F)(F)F)cn2)[nH]1,FVNMIQZBRWPRRL-UHFFFAOYSA-N
+rxn:1:62271:15433,CN(C)C(=O)c1cnn(-c2ccc(-c3cn(-c4nc5c6ncnc5n4C4OC(COP(=O)(OP(=O)(O)O)OCC5OC(N6)C(O)C5O)C(O)C4O)nn3)cc2)c1,ASKGZFDNPROPAE-UHFFFAOYSA-N
+rxn:1:62271:16837,CS(=O)(=O)c1ccc(-n2ncc(-c3cn(-c4nc5c6ncnc5n4C4OC(COP(=O)(OP(=O)(O)O)OCC5OC(N6)C(O)C5O)C(O)C4O)nn3)c2C2CC2)cc1,AWWJISOPVGRQHX-UHFFFAOYSA-N
+rxn:1:62271:18490,Cc1cn(-c2ccc(S(C)=O)cc2)nc1-c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,BBHKRKDWRAHJTB-UHFFFAOYSA-N
+rxn:1:62271:2024,Nc1c(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc(F)c(Br)c1F,GVYKKJDISVMHJH-UHFFFAOYSA-N
+rxn:1:62271:29380,O=C(c1ccccc1-c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)N1CCCC(F)(F)C1,HFTLYXGKPXUUMM-UHFFFAOYSA-N
+rxn:1:62271:29384,O=C(c1ccccc1-c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)N1CCC(F)(F)CC1,RFDATHCJDQQAEJ-UHFFFAOYSA-N
+rxn:1:62271:29731,O=C(c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1)N1CCC(F)(F)CC1,KYUAZOUDDBEKLE-UHFFFAOYSA-N
+rxn:1:62271:32350,O=C1c2cc(Cl)c(Cl)cc2C(=O)N1c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,KQDUJUKHJZQADW-UHFFFAOYSA-N
+rxn:1:62271:32700,CC(=O)c1cc(F)ccc1-c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,COWBHGNEXGVMBV-UHFFFAOYSA-N
+rxn:1:62271:32713,CC(=O)c1cc(Cl)ccc1-c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,XTRQDPZIXSRZDF-UHFFFAOYSA-N
+rxn:1:62271:32981,O=C(Nc1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1)C(Cl)(Cl)Cl,BPKIDGMJQMZVNE-UHFFFAOYSA-N
+rxn:1:62271:36254,CN(C)c1ccccc1-c1cc(F)cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,DWSLIENPSAVQNM-UHFFFAOYSA-N
+rxn:1:62271:37268,CC(=O)c1c(F)cccc1-c1ccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)cc1,YDBNROILGPSXCJ-UHFFFAOYSA-N
+rxn:1:62271:37306,CC(=O)c1c(F)cccc1-c1cccc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,POARISVZYNTYHU-UHFFFAOYSA-N
+rxn:1:62271:37434,CN(C)C(=O)c1cncc(-c2ccccc2-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,FKIDDKAAOKTUCD-UHFFFAOYSA-N
+rxn:1:62271:38510,O=C(c1ccc(C(F)(F)F)cc1)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,HLYOOOBIVOUFTE-UHFFFAOYSA-N
+rxn:1:62271:39512,O=C(c1cccc(C(F)(F)F)c1)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,GLHHAIZCDUKLCE-UHFFFAOYSA-N
+rxn:1:62271:4434,O=C(Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)c1cccc(F)c1,CYDZTCGOCKVYCX-UHFFFAOYSA-N
+rxn:1:62271:5434,O=C(O)c1cc(Br)cc(-c2cn(-c3nc4c5ncnc4n3C3OC(COP(=O)(OP(=O)(O)O)OCC4OC(N5)C(O)C4O)C(O)C3O)nn2)c1,CSPXWBDQTJADNK-UHFFFAOYSA-N
+rxn:1:62271:708,CC(c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1)N(C(=O)CCl)c1ccccc1,PEIZKASGWNOVHT-UHFFFAOYSA-N
+rxn:1:62271:7164,O=c1cc(C(F)(F)F)ccn1Cc1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,IMXVLIVEGOAFNC-UHFFFAOYSA-N
+rxn:1:62271:9738,O=C(c1ccccc1)c1cn(-c2nc3c4ncnc3n2C2OC(COP(=O)(OP(=O)(O)O)OCC3OC(N4)C(O)C3O)C(O)C2O)nn1,WEFIOCIFLYZFQS-UHFFFAOYSA-N
+rxn:1:62297:28104,O=c1ccn(C2CC(n3cc(-c4ccc(C(O)C(O)CCBr)cc4)nn3)C(COP(=O)(O)O)O2)c(=O)[nH]1,KEIGOLDSKZJENT-UHFFFAOYSA-N
+rxn:1:62651:28127,C=CC(=O)N(C)c1ccc(-c2cn(CC3CC(=O)N([C@H](CO)C(C)(C)C)C3)nn2)cc1,CLVSIUGJKMCEPH-OTOKDRCRSA-N
+rxn:1:63181:8523,COC(=O)c1ccnc(N2CC(Cn3cc(CSc4nc5c(c(=O)n4-c4cccc(Cl)c4C)CCCC5)nn3)CC2=O)c1,QAPLCXSGUBRKKK-UHFFFAOYSA-N
+rxn:1:667:62627,CC(=O)OC(CCCl)c1cn(CC2CC(=O)N([C@H](CO)[C@@H](C)O)C2)nn1,SATHGNLEFBJASJ-CWEFIYRGSA-N
+rxn:1:7234:40418,CC(C)(C)OC(=O)N1CCOC(c2cn(CC=Cc3cnc(Cl)c(C#N)c3)nn2)CC1,CPYUBVHCKXMNKG-UHFFFAOYSA-N
+rxn:1:757:43713,CN(Cc1cn(CC#Cc2c[nH]c3ncc(Br)cc23)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,HPMLSWOSOWGVRS-UHFFFAOYSA-N
+rxn:1:757:44586,CN(Cc1cn(CCC#Cc2cnc3cc[nH]c3c2)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,HOAPTRBOEMTOGM-UHFFFAOYSA-N
+rxn:1:757:44597,CN(Cc1cn(CCC#Cc2nc3ccccc3s2)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,ZHCVADRDAIXBJQ-UHFFFAOYSA-N
+rxn:1:757:50573,CN(Cc1cn(CC2C(c3ccc4[nH]c(=O)[nH]c4c3)C2(F)F)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,YQSIXNSKYWVQAJ-UHFFFAOYSA-N
+rxn:1:757:54329,CN(Cc1cn(CCC2C(c3ccc4[nH]c(=O)[nH]c4c3)C2(F)F)nn1)C(=O)CC1CC(C)(C)NC(C)(C)C1,LIBBFMKZIUSBAI-UHFFFAOYSA-N