Added 138 molecules from epoch 16603 for Q8BRU6

Q8BRU6_molecules.csv

@@ -19838,3 +19838,141 @@ FACA40489AFBBC28_80AAA266669B4E8B_6038_DP,CC1CNCCC1NC([C@@H]2C[C@H]2C3=CC(=C(C=C
 FCBE17BF1F054681_1CD96E398F6707C3_6028_UN,N(CC1=NC=C(O1)C2=CC(=CC=C2)Br)[S](C4=NC3=C(C=CC=C3)[NH]4)(=O)=O,FQNXHCDLOXRETD-UHFFFAOYSA-N
 FE495788D1D502D0_A007F214ADEA2CFE_6038_UN,C[C@@H]3CC[C@H]([C@H](OC(C2=CC(=C1C(NC(=NC1=N2)O)=O)C)=O)C3)C(=C)C,LFQQGIWOODSJHU-SCDSUCTJSA-N
 rxn:2:75009:101309,,
+00982F6802C9C5A7_1DB288FD27A11C12_6034_DP,CC1=C(C#N)C(=O)N(C(=O)N1C2CC2)CC3C(CN3)=C,VXKVHWXESOGUNU-UHFFFAOYSA-N
+027AF7C16B8ECD4C_5B8262A0E2FA8B41_6034_DP,O=C1N(C=NC2=C1SCCC2)C[C@H](N)C3=CC=C(C=C3)Br,HYHWPBOXWOBBRD-LBPRGKRZSA-N
+054F83F7FCCE6956_5CF96FFF943F5659_6034_DP,C[N]1C(=NC2=C1C(N(C(N2C)=O)CC3CNCC34CNC4)=O)Cl,FVNGXHXZGMAYHV-UHFFFAOYSA-N
+05B06FC0E1B48B14_4FC3B875566E9FC6_6035_UN,CC1=NN=C(O1)[C@H]4C[C@@H](OC3=C(C=C(C2=NN=C(N)[NH]2)C=C3)Cl)CN4,JFDGCPAFNLQRPZ-MWLCHTKSSA-N
+05E81E9594A17AA6_9DF042B0A5AF4872_6034_UN,O=C1C=CN(CC#N)C(=O)N1C[C@]23CNC[C@H]2CN(C)CC3,UAECHQPSMLUMOX-WFASDCNBSA-N
+09A918217088520A_877656665DE77375_6026_UN,[S](=O)(=O)(C2=C1C=CC=CC1=CC=C2)N=[S](C)(=O)C3=CC=CC=C3,OHKUCPHJFVWFTA-UHFFFAOYSA-N
+0A2D44A718133402_30B9E0465C20F173_6043_UN,C1(=NC2=C(C=C1)C=CC=C2)N(C3=CC=CC(=C3)O)[S](=O)(=O)C4=CC=CC=C4,DELOUEMONJKXKJ-UHFFFAOYSA-N
+0B0E54436056861F_25A2B0C809E0923F_6031_UN,CCCN1CC(CC1=O)C(=O)OC[C@H]3C[C@@H]2NC[C@@H]2C3,VCHFEMNHFNXMQA-GADZMNMWSA-N
+0DBA60F143D8EC34_D66764E027B89066_6031_UN,CC1=C(OC2=C1C(CC(C2)(C)C)=O)C(=O)OCC=C3CCNCC3,VOTUEXHBVHBQCV-UHFFFAOYSA-N
+0FAE9F7C942C51C1_6DE3293AE93882BB_6043_UN,C2(=C1OC=CC1=CC=C2)N(C3=CC=CC(=C3)O)[S](=O)(=O)C4=CC=CC=C4,BYXDUSNXOHRZCZ-UHFFFAOYSA-N
+14084599F18A737C_97EBCFA18EDCA4F9_6034_UN,OC1=CC(=O)N(C(=O)N1C2CC2)C[C@@H]3CCN([C@@H]3C)C,QCIPQLHIZGGKND-ZJUUUORDSA-N
+16ADCFD48C71BE15_F144822F069D2A2C_6031_UN,O(C(=O)[C@@H]1C[C@H]1C2CCNCC2)CCC(=O)CCC#C,WGDPJIMCWLNMPH-LSDHHAIUSA-N
+175502C2B5CEE4E5_F8318AB107AAA9DE_6034_DP,CN1C=C(C#N)C(=O)N(C1=O)C[C@@]23CCN(C)C[C@H]2CNC3,SMCOXGMZXWQHQW-DOMZBBRYSA-N
+1AB9853C9C4D4DC4_C632CBEFDCF8EB33_6034_UN,CCN1C=C(C#N)C(=O)N(C1=O)C[C@]23CNC[C@H]2CN(C)CC3,ZDVODPXXKNSAFR-BBRMVZONSA-N
+1DDC6157ADE82287_98D087CB91ED5017_6039_UN,COC(=O)C4C[C@@H]3CC(OCC1OC(=O)CC12CC2)[C@@H]3C4,YEUREXBXOUDRJF-JFWOKELFSA-N
+1E054947DA14E8E3_DE14F27760ED7AE9_6034_DP,CC1=C(SC(N1CC2(CNC2)N)=N)C3=NNC(=S)N3C4CC4,GXWHDYURQFCOSR-UHFFFAOYSA-N
+22671506FB5861A0_756BA2E5140F4235_6034_UN,CN1C=C(N)C(=O)N(C1=O)C[C@]23CNC[C@H]2CN(C)CC3,KYBSDSDESVOIQA-HZMBPMFUSA-N
+234ED35A6012D595_2C08846B4A784CCA_6038_UN,CC1(C)C[C@@H]1COC([C@]23COC[C@H]2CN(C(OC)=O)C3)=O,OOJTVSFXDJXHCM-UEKVPHQBSA-N
+23DDE70381630C0C_A3A7999CF67DF53E_7022_UN,C1(=C(C=CC=C1)COC2=CC=CC=C2)NC3=CC4=C(C=C3)N=N[N]4O,ZMZSEBUKVCHOJI-UHFFFAOYSA-N
+2851FEF5446A1E94_472B787358507EC6_6034_UN,NC1=NC(=O)C(=CN1CC2(NCC(C)C)CCNCC2)I,KCBIJHSRQUUSNQ-UHFFFAOYSA-N
+2AF4A21BD2AEA510_86656D1401B60446_6038_UN,CN(C)C1=NOC(=N1)COC(=O)[CH]3C[C]2(C[CH](C2)C#C)C3,VNPXYGGWBQGXPR-UHFFFAOYSA-N
+2B5C1E0F3039AC66_CFB3C8D1BE94E3C7_6038_DP,OC(=O)CN2CCCCC(NC([C@H]1CC[C@@H](C)CN1)=O)C2=O,JNIZNARORKWEHC-XFKKCKKNSA-N
+2BBB7634CF02042C_39E3C9712365EB78_6038_UN,C[S](=N)(=O)[C@@H]2CC[C@H](OC(C1=C(N=C(OC)N=C1)C)=O)C2,ORUCAJFMQDXBAK-MCZGOMGKSA-N
+2EC9099AEA122850_EF1DB7830D2EEA20_6038_UN,COC(=C3SC(=C(OC([C@]12COC[C@H]1CN(C(OC)=O)C2)=O)C3=O)C#N)O,KOJWXAXCTBDAKY-VPTHRUTESA-N
+2F4EA17DA22E28B2_0FA0B526AB8327D2_6034_DP,O=C1C=CN(CC#N)C(=O)N1C[C@@]23CCN(C)C[C@H]2CNC3,UAECHQPSMLUMOX-DOMZBBRYSA-N
+2FAC8A3C123826E1_953676025A8F5BDB_6043_UN,C1(=COC=C1)N(C2=CC=CC(=C2)O)[S](=O)(=O)C3=CC=CC=C3,NWFPFWAEVBNZHE-UHFFFAOYSA-N
+330426FBE3408A68_BCD38DF9050305B4_6029_UN,OC1=CC2=C(C=C1)CN(CCO2)[S](C3=CC=CC(=C3)CBr)(=O)=O,AWUHZURFJQXZNL-UHFFFAOYSA-N
+334E93BACA729E5B_36E92E8AB974FDA6_7019_UN,CN(C)C1=NOC(=N1)C=CC2=C(O)C3=C(C=C2)OCO3,DXUFETNWMWKSSY-UHFFFAOYSA-N
+36023CD0F999EEF0_2C22EE27A73A3D0F_6029_UN,N(C1=CC=C(C=C1)C2=CC=CC=C2)[S](C3=CC=CC(=C3)O)(=O)=O,QQUMABWJRKZEIL-UHFFFAOYSA-N
+370B325E50C2605A_16EF89F1F4C0E81B_6041_DP,C[N]1N=CC2=C1N=CN=C2[N]3C=C(C=N3)NC4CC5CCC(C4C)N5,LABXXJHEBQRWGZ-UHFFFAOYSA-N
+3783BB07090B2EFC_9EB1A9B638917E6D_6034_UN,C[N]1C(=NC2=C1C(N(C(N2C)=O)CC3CC4(CO3)CCNCC4)=O)Cl,MOYXYFQSRGHJMU-UHFFFAOYSA-N
+385EB977146C4257_FAC932E46B738C32_6034_UN,CC1=NOC2=C1C(=CC(N2CC4CC3(CC3F)C4)=O)C,BHIQBZGPCMVWED-UHFFFAOYSA-N
+38BC6C58125FBDEE_22AFF2F7E70CB515_6004_UN,OC(=O)C1=C(C=C(C=C1)C2=CC3=C(C=C2)OCCC3)[N](=O)=O,LTADBODVGAAKQF-UHFFFAOYSA-N
+397A22DF50CBE27B_79BCC962F266D491_6029_UN,N(C1=CC(=CC=C1)C2=CC=CC=C2)[S](C3=C(O)C=CC=C3)(=O)=O,OSMPFBHIIWGXGE-UHFFFAOYSA-N
+3BD1692C0E947D87_2868834F40CD8F5D_6035_UN,NC13CC2(CC(C1)CC(C2)(C3)OC4=NN=C5C(=C(Cl)N=C[N]45)N)N,YNIJWGWBYJGWDF-UHFFFAOYSA-N
+3BEEDAFF716D6BCD_56C11170D3EBD6F8_6028_UN,N(C1=C[N](=CC=C1)=O)[S](C2=NC=C[N]2C3=C(C)C=CC=C3)(=O)=O,VCGZAFISBBRSCK-UHFFFAOYSA-N
+3C6B1B81B7EE158F_B4E4FC47301FC456_6034_UN,C[N]1C(=NC2=C1C(N(C(N2C)=O)CC3CCNC34CCOCC4)=O)Cl,BWBXBFCUMZPRLP-UHFFFAOYSA-N
+404E30AE5C1520DF_78F2A2853DFAA4C3_6038_DP,OC(=O)CN2CCCCC(OC([C@H]1CC[C@@H](C)NC1)=O)C2=O,SOKQCFYJXNDBGT-UBNQGINQSA-N
+4207A4DB84DE318B_92699AB3011EE4B9_6038_UN,COC(=O)C1CC14CC(OC(=O)[C@@H]2C[C@H]2C3CCC3)C4,KJTCXEUPTZNTRQ-LVWWGVGESA-N
+4409CBDC196B7BFD_E8757D9C8C3C1D3E_6041_UN,O[S](=O)C1=C(C=CC=N1)NC3=C(N(C)C2=CC=CC=C2)C=CC=C3,FIJUOEBBSGLBQD-UHFFFAOYSA-N
+44A30547A00AF5F5_41877158B6DBA8DA_6038_UN,CC[C@H](NC([C@@]12C[C@@H](C)[C@@H]1C2)=O)C(=O)OC3CCCCC3,DAEOBLAYVGOGKM-LRCAOYNASA-N
+470061E28DE90102_DB28B47525D766E3_6028_UN,CN(C1=C(C=CC=C1)C2=CC=CC=C2)[S](C3=CC=CS3)(=O)=O,HGKZYXHQKWXTOD-UHFFFAOYSA-N
+4A8C5BE03B51C7E1_512211E73527FD0B_6038_DP,CC[C@H](NC([C@]12CCCN[C@H]1CCC2)=O)C(=O)OC(C)C,RPNPLPLFYONBQG-HEHGZKQESA-N
+4BC42E42096381E0_8374C5297CF4E3FB_6039_UN,C[S](=N)(=O)[C@@H]3CC[C@H](OCC2=NN1C(C=C(C)N=C1S2)=O)C3,GOQDNFCTBIWNOD-SALPZZHQSA-N
+4DF3DFB6313C4095_443967D26DB01015_6041_UN,O=[N](=O)C1=NC=CC(=C1)NC2=CC=C(C=C2)C3=CC=CC=C3,CHIQESOGJKPORU-UHFFFAOYSA-N
+4F16DD797BA1C679_1F1934C12E268A01_6038_DP,OC(=O)CN3CCCCC(OC([C@@H]2C[C@@H]1C[C@@H]1N2)=O)C3=O,VXTSEAOVXRKKCN-KXBCIPKXSA-N
+4FCDA83E34DFBE89_17D8E553E617F92D_6041_UN,O=[N](=O)C1=C(C=CC=N1)NC2=CC(=CC=C2)SC3=CC=CC=C3,GCSAJPBWOGHWEG-UHFFFAOYSA-N
+4FDD9BC1BA9B0AEF_DD29E564D78B0746_6039_UN,COC(=O)C34CC(COCC1=NO[C@@H]2CCC[C@H]12)(C3)CO4,FURMKHSGWZMYQA-FCLXSHKASA-N
+505A07A7C2D3B3CA_070C44BC512E2F18_6035_UN,CC1=NN=C(O1)[C@H]3C[C@@H](OC2=CC(=C(N)N=C2)F)CN3,YEGNXGQGVTWTQV-PSASIEDQSA-N
+53102177520B97C8_EF2EF732D7873558_6031_DP,N2C[C@@H]1CC(C[C@@H]1C2)C(=O)OCCN(C(OCC)=O)C,RNRPUDRGGQDVST-YOGCLGLASA-N
+57E7582AC078922A_544EA856ED7014B7_6038_DP,OC(=O)[C@@H]1CC[C@H]1COC(C(C2=CCNCC2)(C)C)=O,HJZXJRPXIHEMJX-CMPLNLGQSA-N
+5E63255E7482998B_1DE82AD35A18DA56_6026_UN,[S](=O)(=O)(C1=CC=N[N]1C2=CC=CC=C2)NCC3=C[N](=CC=C3)=O,UOIVQPCZPLZWRJ-UHFFFAOYSA-N
+608DA253619FC49E_D9C180648CD1DC19_6041_UN,O=[N](=O)C1=CC=C(C=C1)NC2=C(N=CC=C2)SC3=CC=CC=C3,QBBIGNHUINODLV-UHFFFAOYSA-N
+631A315033811E11_73F493E299949B60_6034_UN,C[N]1C(=NC2=C1C(N(C(N2C)=O)C[C@@H]3CCCO[C@H]3C4=C[N](C)N=C4)=O)Cl,ZPSIHVRJXMDBBQ-GXFFZTMASA-N
+64303B884233A582_486DA1E0C8CF64B3_7019_UN,C(C2=CC1=C(C=CC=C1)S2)=CC3=CN=C([N]3C)[N](=O)=O,UGJKUUPWPXBNOQ-UHFFFAOYSA-N
+648662833FAEAD83_98AAE21E71DF91AE_6035_UN,NC13CC2(CC(C1)CC(C2)(C3)OC4=C(I)C=NC5=NC=N[N]45)N,NILNFEPQNSVHJV-UHFFFAOYSA-N
+65460CEF5CD9D8A5_3069FB355B37EEAF_6038_UN,C[S](=N)(=O)[C@@H]2CC[C@H](OC(C1=N[N](CC)N=C1C)=O)C2,YRPYOVYBRFJZPP-YIDINAGUSA-N
+655D600A795360D5_5C55C0465B4391CB_6038_UN,CN2C=C(NC(C1(CCC(C)CC1)F)=O)C(=O)N(C)C2=O,KUIJMGOXSRPYJP-UHFFFAOYSA-N
+66CF34C115E89DFF_4803CDA0E8F201DB_6041_UN,O=[N](=O)C1=NC=CC(=C1)NC2=CC(=CC=C2)C3=CC=CC=C3,BRFHDJCMKKBFNA-UHFFFAOYSA-N
+6755B27FE6F39278_74C8C488EAA07B7B_6038_UN,CCOC(=O)CN3CCC(OC(=O)[C@@H]1CC[C@@H]2C[C@H]12)CC3,NFVLSXVQOGXYCM-BNOWGMLFSA-N
+6947E9BE5C9AD9BA_F4A48FDD55FA4A53_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCC4=C(OC)C=CC(=C4)F,QUWTWAPWVWIJNI-CZUORRHYSA-N
+6A211357BF1658F4_74EDC8019F1C1DAA_6041_UN,CN(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=C(N=CC=C3)S,CIWMZZAMEJRNHP-UHFFFAOYSA-N
+6A357BDA62C3D9A6_4541B17B52A56D08_7019_UN,C(C2=C1SC=CC1=CC=C2)=CC3=NC=C([N]3C)[N](=O)=O,ROAANZWKRVDQDC-UHFFFAOYSA-N
+6DBC73C356736EE0_822F1DC6C34B22A1_6031_UN,O(C(=O)C2=C1C=CC=CC1=NC(=C2)C3=CC=CS3)C4=COC=CC4=S,RAOGFSYSZUGYGD-UHFFFAOYSA-N
+70B9DF65424A682B_F897868F7F6683DF_6034_UN,CC3CCC(CN1C(=CC(=O)N(C1=O)C(C)=C2C(=NC(=C2C)C)C)N)CC3,ROQLPDVRSHWWTC-UHFFFAOYSA-N
+72ACBC992E48EB95_9955D5CB3496ED27_6035_UN,CC1=NN=C(O1)[C@H]3C[C@@H](OC2=C(N)N=C(C=C2)Br)CN3,WPPSUMMUJWEPAP-HTQZYQBOSA-N
+72B226AED9A7EB0D_B4CD4C97B198D596_6038_UN,COC(=O)[C@@H]3CC[C@H](COC(=O)[C@@H]1CCO[C@H]1C2CC2)O3,UPGOTPBUBOFYCS-NDBYEHHHSA-N
+74CDD635275F478A_C8EDFB3CA4BF2447_6038_DP,CC[C@H](NC([C@]12CCN[C@H]1CCCC2)=O)C(=O)OC(C)C,BCVCZEXAGGHSMU-HEHGZKQESA-N
+760E5BE1511618BA_136B4A4DEC339557_6038_UN,COC(=O)CC3CCC(OC(=O)[C@@H]1CCO[C@H]1C2CC2)CC3,ZNJZCXSZRDLYME-YFRQPTDVSA-N
+76BDFE09FB0F64D6_590E0A9091523478_6035_UN,CC1=NOC(=N1)[C@@H]2NC[C@H](C2)OC3=CC(=C(N)N=C3)F,IPXLEMUUPNWNPV-WCBMZHEXSA-N
+76E7CCF99F294FE4_48A398EBEFB71BA3_6038_UN,COC(=O)[C@@H]1C([C@@H](C1)NC([C@H]2CC[C@H](C)CC2)=O)(C)C,DSPAMJLQRHTVMH-FDYHWXHSSA-N
+7701DFB3670704A4_03566385D706CC36_6034_DP,CC1=C(SC(N1C[C@@H]2CNCC[C@H]2N)=N)C3=NNC(=S)N3C4CC4,CVNFGETVTQUDPU-GXSJLCMTSA-N
+777341AEDB5E9743_BDABFEFE16B630CB_6038_DP,CCOC(=O)[C@]14CCC[C@H]1C[C@@H](OC([C@@H]2C[C@H]2C3CNC3)=O)C4,WETCPANWYVRYFK-KCTHJMFYSA-N
+789998F3B8198178_51D1786EF68E6E29_6041_UN,O=[N](=O)C1=CC(=C(N=C1)NC2=CSC=C2)C3=CC=CC=C3,XRHLUUHQBPRWLP-UHFFFAOYSA-N
+7A7818C15F288444_D33BD3DE17B919D5_7019_UN,ON=CC(=NO)C=CC1=C(F)C=C(C=C1)C2=NC=CO2,IYIGZZPQYMNDHV-UHFFFAOYSA-N
+7FB34768BBEC8B74_854C7B95C8AD83A6_6034_UN,O=C2N(C1=C(C=CS1)C(=O)O2)CC3=CON=C3C4CC4,PVCINEWYMPGLHX-UHFFFAOYSA-N
+80DCAD7A58A49F76_BCB23071BC644F18_6004_UN,CC1=C(C(=CC=C1C2=CC=CC3=NC=C[N]23)O)[N](=O)=O,OQTQMTKLHUCJGE-UHFFFAOYSA-N
+84A5BADA0CE8C147_94087DEC786F506D_6038_UN,COC(=O)CC3CCC(OC(=O)C2C[C@@H]1COC[C@H]1C2)CC3,JQYGJBGMMFBQNI-INTODGSJSA-N
+8688B7BE85800920_5E80329FEA1FEA1F_6034_UN,O=C2N(C1=C(SC=C1)C(=O)O2)CC4=C[N](CC3CCOC3)N=N4,MRFYAUGEFDHPCF-UHFFFAOYSA-N
+87A7118E8BD29691_ED26F3A445E47750_6041_UN,O=[N](=O)C1=CC=C(C=C1)NCC2=NC=C(O2)C3=CC=CC=C3,CRZHHWLGCAVRDA-UHFFFAOYSA-N
+88BE10930671185A_1E8F417819CBACD2_6038_DP,CCC(=C(N=O)C(=O)OC)OC([C@]12CCN(C)C[C@H]1CNC2)=O,RUYUUQKTKWQQOJ-BMIGLBTASA-N
+8D722DDC4D8D232D_1D17D8AD6EAC1E45_6034_UN,C[N]1C(=NC2=C1C(N(C(N2C)=O)CC4=C[N](CC3CCOC3)N=N4)=O)Cl,QMWDNTMIQBQHMO-UHFFFAOYSA-N
+8E95DD6C3EB38042_FF88CD2C2CDA756B_6034_UN,CN1C=C(N)C(=O)N(C1=O)CC3(CC2CO2)CCCC3,ZWVWGUYCGJLEKB-UHFFFAOYSA-N
+8FB2C8463ECDC5B3_53E6B4B44023CF1A_6034_UN,C[N]1C(=NC2=C1C(N(C(N2C)=O)C[CH]=[C]3CC[CH2]CC3)=O)Cl,HZNZRXPDRYQSJN-UHFFFAOYSA-N
+90412AF1A4D49197_DBF8FD6455F3CBC1_6041_UN,CC1(C)OB(OC1(C)C)C2=CC(=CC=C2)NC34CC5CC(F)(C3)CC(C4)(F)C5,IEVHGQFSLAMXFI-UHFFFAOYSA-N
+90BAE7ADB1F52A29_650D1AD78D8B4F9C_6005_UN,OC(=O)C1=CC(=CC(=C1)C2=CC3=C(C=C2)OCCC3)[N](=O)=O,PTNQHTYXCNPERJ-UHFFFAOYSA-N
+90F2F38EA0E9C36E_B027914A77CB0739_6038_DP,OC(=O)CN3CCCCC(NC([C@H]2[C@H]1CC[C@H]1CN2)=O)C3=O,ZBTORHOKCYOLDI-UBVACOSXSA-N
+96A557F7CB7387DA_FA8AC431E11C02DA_6034_DP,C[N]1C=NC2=C1C(N(C(N2C)=O)CC45OC3(CCNCC3)C(C4)(N)C5)=O,FKBLZTRAUATDHB-UHFFFAOYSA-N
+97C99409CBF9748F_916EB5E433069286_6039_UN,C[S](=N)(=O)[C@@H]2CC[C@H](OCC1=NSC(=N1)C(OCC)=O)C2,NYZVWPVWUZLFTO-YOAHAPCDSA-N
+9834E7E2EEB3B9BD_E7F466E99F5BD75D_6038_DP,N1CCC2(CC1)C3(CC(O2)(C3)CNC(C4=C(OC)N=CN=C4C)=O)C(=O)N,NGZZLNDKYLYWSG-UHFFFAOYSA-N
+99983B99247032D6_A550C4F0007493AB_6035_UN,NC13CC2(CC(C1)CC(C2)(C3)OC4=CC(=NC5=C(Br)C=N[N]45)CCl)N,ZMAWXBOAKWELRS-UHFFFAOYSA-N
+9ACFEE046756F9FF_CC919E098E9ECB90_6038_DP,OC(=O)CN2CCCCC(OC([C@H]1CC[C@@H](C)CN1)=O)C2=O,UNHFATYOTXDBHR-XFKKCKKNSA-N
+9B82962CA148B6F6_401577DBCADFD3BA_6031_UN,CC1=C(N2[C@H](SC1)[C@H](N)C2=O)C(=O)OCC3=C(N=C(N=C3Cl)C4CC4)Cl,XFPUUJXLURITHK-RFAUZJTJSA-N
+9CD2D0E073D3AE4B_F4F2F6D0A20D7B74_6038_DP,OC(=O)CN2CCCCC(OC([C@@H]1C[C@H](CN1)N=[N]#N)=O)C2=O,RIKREWDXJKXDRS-ZDGBYWQASA-N
+9F6E58EED35F169C_B5E31A5A96B2F0D2_6038_UN,CN3C(=NC(=C(NC(C2(C1CCC(C)CC1)CC2)=O)C3=O)N)N,MIVMJIFGIDTDEC-UHFFFAOYSA-N
+A1A78909474E7EA2_FD00778366F33385_6038_UN,O([C@H]1CCCC[C@@H]1CC#N)C([C@]23COC[C@H]2CN(C(OC)=O)C3)=O,FVLZQBBAVIXMEL-VWPFQQQWSA-N
+A1F578B52FE31871_60B1F49FB91A906E_6038_UN,COC(=O)CC3CCC(OC(=O)C2C[C@H]1OC(=O)O[C@H]1C2)CC3,XFUBYEKIFRTNDG-DZAOSMCZSA-N
+A1F6851FB1F31F56_E9FA729F1001F10E_6041_UN,N[N]1C=C(C=N1)NC2=CC(=CC=C2)C[S](=O)C3=CC=CC=C3,IDZJFWITVFTNLJ-UHFFFAOYSA-N
+A529E2F00DEE6A97_1AC58F1A915F87B7_6038_UN,CCC(=C(N=O)C(=O)OC)OC(=O)[C@@H]2CCN1CCC[C@@H]1C2,VZJFUYCYRIKANA-GHMZBOCLSA-N
+A56011197CD2C683_81B811FAFB5001A9_6039_UN,C[S](=N)(=O)[C@@H]2CC[C@H](OCC1=CSC(=N1)C(OC)C)C2,XCZYYJBENMFLJI-RBPJHNRGSA-N
+AC0FDA2B3CFBCF1A_09DE81369FB543D5_7015_UN,C1=CSC(=C1)C2=NC=CN2[S](C(O)C3=CC=CC=C3)(=O)=O,SBSWFDZMHHHYNW-UHFFFAOYSA-N
+AD126403221FEF21_2E1F1563D336F24C_6026_UN,[S](=O)(=O)(C1=COC=C1)NCC2=CC(N(N2C)C3=CC=CC=C3)=O,OEXXQRSTYNALLB-UHFFFAOYSA-N
+AEF9D12F4340EA81_5EB60E5189243C66_6038_UN,CC1=NN=C(O1)N2[C@@H](C[C@@H](C2)F)CNC(=O)C(=C)C3CCC3,LOTKSXZXBDSEKS-STQMWFEESA-N
+B5A89552C9FFA8EB_8D47BC5990A31258_6038_UN,COC(=O)C1CC14CC(OC(=O)[C@@H]2CCC[C@H]2C3CC3)C4,POCGTRZQGMSFDL-AVPXTBEDSA-N
+B6FFD24920EAD7F7_8C43CCB23BFA3D5F_6038_DP,OC(=O)[C@@H]1CCC[C@@H]1NC(C23CC(OC(C)=O)(C2)C3)=O,YZCLILTZTDHVFB-JZNMGUDDSA-N
+B7348AEC36E555A1_B1FBAAF0E36E4263_6038_DP,CC[C@H](NC([C@@]12C[C@@]1(CNC2)C)=O)C(=O)OC3CCCCC3,HPUPJBCOTUKQMM-XKQJLSEDSA-N
+BB2D80B041DA99C7_758663107724C55F_6029_UN,N(C1=CC=C(C=C1)C2=CC=CC=C2)[S](C3=C(O)C=CC=C3)(=O)=O,JHAJEEPNBPAYDF-UHFFFAOYSA-N
+BFBABAF9D6C915F5_C7A9152329279100_6038_DP,OC(=O)CN3CCCCC(OC([C@@]12C[C@@H](C)[C@@H]1C2)=O)C3=O,UYHBWIDLDRBHJL-GTHQTRTESA-N
+C1765195009EEDE2_8B1FEA7BEB9A1CE8_6034_UN,O=C1C=CN(CC#N)C(=O)N1C[C@H]2NCC[C@@H](CC)C2,LFMNYCOCCWTFDH-NEPJUHHUSA-N
+C5E62774BFCDB17F_CDFA8615EB16980E_6041_UN,CC1(C)OB(OC1(C)C)C2=CC=C(C=C2)NC34CC5CC(F)(C3)CC(C4)(F)C5,IDYDLSKLKHCPHT-UHFFFAOYSA-N
+CA0C36A6622E9A4D_8D18749B803402FA_6043_UN,C1(=CC=CC=C1)N(C2=CC=CC(=C2)O)[S](=O)(=O)C3=CC=CC=C3,CLGNVFMTLHXGOX-UHFFFAOYSA-N
+CCF1C612AD8D804F_71376DF6267C8F25_6034_UN,O=C1N(C=NC2=C1SCCC2)C[C@H](N)C3=CC=C(C=C3)Cl,OSMWWCBYAZPEPC-LBPRGKRZSA-N
+CE00473BD2123E38_85FEB157D0CEE4B2_6038_UN,COC(=O)[C@@H]3CC[C@H](COC(=O)[C@@H]1CCC[C@H]1C2CC2)O3,IAGXFKMTMNQKLB-RQJABVFESA-N
+CE57712B6BE96B49_8F2AC4FA3DBCA4AD_6038_UN,CC3=C(OC(C2=CC1=C(CCC(C)(C)C1=O)O2)=O)C(=O)CC3,UQNGXIYYZWHJRX-UHFFFAOYSA-N
+CF76304B5804EAD5_EAF722AD817C85D8_6034_DP,CC1=C(SC(N1CCC2(CNC2)N)=N)C3=NNC(=S)N3C4CC4,PGYJVQFGCXXHIX-UHFFFAOYSA-N
+CFB041B563E86896_5EE619A472FF3BDF_6038_UN,COC(=O)C3=CCCC(OC(=O)[C@@H]1CCO[C@H]1C2CC2)C3,DISZUHLJPNYRSA-IUZLNWEFSA-N
+D11DA4BAFD5B22CA_9117F324900E68D2_6031_UN,O(C(=O)C1(CC2CCC1CC2)C#N)CCNC3=NC(=NC(=N3)NC(C)C)Cl,YOEWHCYHVPLYKQ-UHFFFAOYSA-N
+D1AE004CAC986CEB_E45973BCFB2B7DB7_6031_UN,CN1CCC(CC1=O)C(=O)OC[C@H]2NCC[C@@H](CC)C2,ZPGFCOIXCQHIIP-YPHAAILGSA-N
+D22338F1EE5DDD86_16A1D064B4D434B5_6041_UN,SC2=NC1=C(C=CC=C1)C(=O)N2C3=CC=C(C=C3)NCC4=CC=CC=C4,IKGBYQGKTYECJG-UHFFFAOYSA-N
+D6B11BF24DF45B6E_9D0B92EBE676275D_6036_UN,C(C1=CC=C(C=C1)C2=CC=CC=C2)N3C(N(C)C4=C([S]3(=O)=O)C=CC=C4)=O,PPUVDURTTNXBMI-UHFFFAOYSA-N
+E320DDF59B18F32B_BA5E1EF0B58329AD_6034_UN,CN1C=C(N)C(=O)N(C1=O)CC2=CC(=NO2)C3CNC3,WCLNFQQWEPFHJB-UHFFFAOYSA-N
+E3BC2F1B37CD5963_226E222ECFA4790A_6038_DP,COC(=C3SC(=C(OC([C@]12CCCC[C@H]1CNC2)=O)C3=O)C#N)O,CLRSPWQEICFHJF-FVMDXXJSSA-N
+E7BCF38BE92E59CF_3776FCCAA8C7436E_6034_UN,C[N]1C(=NC2=C1C(N(C(N2C)=O)CC3=C[N](N=N3)C4CCOC4)=O)Cl,YQFRPIHTODBOGC-UHFFFAOYSA-N
+E84005E8CD099855_FA11B2D9E52659D3_6041_UN,SC2=NC1=C(C=CC=C1)C(=O)N2C3=CC(=CC=C3)NCC4=CC=CC=C4,IWZCOFIDVQLEFA-UHFFFAOYSA-N
+EA74AAEC124964A6_D6DCF35AB6FB7E4F_6038_DP,COC(=C3SC(=C(OC([C@]12CCC[C@H]1CNC2)=O)C3=O)C#N)O,LBGBXDFFSHNOHU-AYVTZFPOSA-N
+EED8DFC70927C254_A41820FCB8F2134E_6028_UN,N(N(C1=CC=CC=C1)C2=CC=CC=C2)[S](C3=CC=CS3)(=O)=O,UMPJYDAHUCOQAM-UHFFFAOYSA-N
+EF7B5E135704D56B_783D188FB2EF121F_6034_UN,CN1C=C(N)C(=O)N(C1=O)CC2=C(N=C(N=C2Cl)C3CC3)Cl,BSWWJRFUHFADBJ-UHFFFAOYSA-N
+F125DA99389EAE9D_3550850E1F08A62F_6041_UN,C[N]1C=C([N](=O)=O)C(=N1)NC2=CC(=NC=C2)SC3=NC=CC=C3,AKPZEHSIDHKZCP-UHFFFAOYSA-N
+F248546123175016_4828F3B3A61D19BC_6034_UN,CN1C=C(C#N)C(=O)N(C1=O)CC2=NOC(=N2)C3CC3,ZVJIVGVQICGSJH-UHFFFAOYSA-N
+F4699640DBE89A62_A1E06184679D8565_6038_DP,N2C[C@@H]1CC[C@H](OC(=O)CCC(=O)CCC#C)C[C@@H]1C2,UNNWCJWCIAIZQK-GUTXKFCHSA-N
+F5054AB43721D8B6_7735EC6C95D995F0_6038_UN,COC(=O)C2C[C@H]1[C@@H](C[C@H]1C2)NC(C34CC(C)(C3)C4)=O,ULGHQMVPAGOTGZ-HSYOGQMHSA-N
+F76EE79C00A1A113_F3EA35D2F7CE5179_6038_DP,OC(=O)[C@H]1C[C@H](CCC1)NC(CC2=CCN(C)CC2)=O,XXFMDPCHAAXDPZ-OLZOCXBDSA-N
+FADA550489514CBA_04FF9F5ECD667337_6041_UN,C1(=CC(=CC=C1)COC2=CC=CC=C2)NC3=CC4=C(C=C3)N=N[N]4O,CJKJIFXBRHRWDF-UHFFFAOYSA-N
+FD0362E2C98D3D36_2F82C3ACF3680579_6041_UN,C[N]1C(=NC2=C1C(NC(N2C)=O)=O)NCC4CC3(CC3F)C4,DXEQJHOUFWFFDF-UHFFFAOYSA-N
+rxn:2:104290:118307,,
+rxn:2:78452:111405,,
+rxn:2:88612:118307,,
+rxn:2:98726:120312,,