urdof7 commited on
Commit
80a305e
·
verified ·
1 Parent(s): 1399f16

Added 127 molecules from epoch 16608 for Q8BRU6

Browse files
Files changed (1) hide show
  1. Q8BRU6_molecules.csv +127 -0
Q8BRU6_molecules.csv CHANGED
@@ -20637,3 +20637,130 @@ rxn:2:135563:149595,,
20637
  rxn:2:75703:105663,,
20638
  rxn:2:83811:92868,,
20639
  rxn:2:90285:102685,,
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
20637
  rxn:2:75703:105663,,
20638
  rxn:2:83811:92868,,
20639
  rxn:2:90285:102685,,
20640
+ 03553CC0F5F8D002_73E12F67A3B1CD8E_6004_UN,OC1=C(C=C(C=C1C2=CC3=C(C=C2)OCC3)Cl)[N](=O)=O,ONNYYVKZPQSRHJ-UHFFFAOYSA-N
20641
+ 04AEAE52CFF12186_B20F0640BFA5B456_6038_DP,N1CC2(C1)C3(CC(O2)(C3)CNC(C4=CN=C(OC)C=C4OC)=O)C(=O)N,AGLFQIQGJZAASQ-UHFFFAOYSA-N
20642
+ 062C158CD27277ED_668EF9301780E740_6038_UN,COCC34CC(COC(=O)[C@@H]1CCO[C@H]1C2CC2)(C3)OC4,RHLKAPFTBWCRIQ-SQHUISNBSA-N
20643
+ 06799F9C13676727_90E45E8AA10C47CC_6038_UN,COC(=O)CC3CC(OC(=O)C2C[C@H]1OC(=O)O[C@H]1C2)C34CCC4,SHZQZCFIXISFRJ-ACDMLXGOSA-N
20644
+ 13087E649DEB9128_67A9777C1DB02500_6041_UN,OC(=O)CC2CC[N]1C(=NC=C1C2)NCC34CC(C3)(C#N)CO4,LIAMUNNVRYGWME-UHFFFAOYSA-N
20645
+ 140E8AEE42DD2B61_1D2E29931848DC1E_6041_UN,OC(=O)C1=C(N=CC(=C1)NC23CCC(CC2)(N=[N]#N)C3)OCC4CC4,ZSHITEZGQCWCEM-UHFFFAOYSA-N
20646
+ 1535612164AAFE4B_F0B029F5D9A3B909_6039_UN,O(C=C1C(CCC1)=O)CC3=CC(=C2OCOC2=C3)C4CC4,PWCSNFYXEGUZTQ-UHFFFAOYSA-N
20647
+ 15D1E1D5CDBA5CB6_2C01D50C14A15896_6038_DP,N1CC2(C1)C3(CC(O2)(C3)CNC(C4=N[N](C(=C4)OC)C)=O)C(=O)N,ICNBPHGMTPLATI-UHFFFAOYSA-N
20648
+ 15E57264FE665318_3ACF2026433A347D_6029_UN,OC(=O)C1=CC(=C(C=C1)N(C2CC2)[S](C4=N[N]3C=C(Cl)C=CC3=N4)(=O)=O)[N](=O)=O,ZNPQHEZOWCPBII-UHFFFAOYSA-N
20649
+ 1B25A7029C16429E_75083EF78A578843_6029_UN,O=[N](=O)C=C1N(CCCS1)[S](C3=CN=C(C2(C(O)=O)CC2)C=C3)(=O)=O,NAOMBLHXMSLMRD-UHFFFAOYSA-N
20650
+ 1CA0F5E466DA7A4C_0CD445126321EED7_6029_UN,OC(=O)C1=CC(=C(C=C1)N(C2CC2)[S](C3=C(C)C=C[N]4N=CC=C34)(=O)=O)[N](=O)=O,LNRIWNAVCZFASJ-UHFFFAOYSA-N
20651
+ 1CFBFFC8BE4FBAF3_EDD5295B724597C1_6039_UN,O(C1=CC2=C(C=C1)OC(F)(F)O2)CC34OCC(C)(CO3)CO4,MYVNEZOEYXWYCO-UHFFFAOYSA-N
20652
+ 22BE0D0B281DC223_CCF66E1FC64F31A3_6034_UN,CC1=CC(=O)N(C2=C1C=N[N]2C3CCCC3)C4=C(SC(=C(OC)O)C4=O)C#N,AZQCGKGYADDNFL-UHFFFAOYSA-N
20653
+ 23B5C8889C62676C_C5E148777981E3DB_6038_DP,N1CCC2(CC1)C3(CC(O2)(C3)CNC(C4=C(OC)C=NN=C4OC)=O)C(=O)N,WQKDKZNZVHFAJK-UHFFFAOYSA-N
20654
+ 2554C402763AA197_ED1C8F77CA7F792D_6028_UN,N(C(CC1CC1)C2=CC(=CC(=C2)F)Br)[S](C3=NN=C(O3)C56CC4CC(CC(C4)C5)C6)(=O)=O,OFOXXEFCRJDPTN-UHFFFAOYSA-N
20655
+ 26DB9FB558C1FFD3_5E2F38D9B417BFEF_6038_DP,N1CC2(C1)C3(CC(O2)(C3)CNC(C5CC4=C(C=C(OC)C=C4N5)OC)=O)C(=O)N,CFJHEYMXATUOOJ-UHFFFAOYSA-N
20656
+ 27C239EB17AEBD4F_D4E0A73665AF15A7_6041_UN,OC(=O)C1=COC(=N1)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,XTQDJIXYADSRLW-UWVGGRQHSA-N
20657
+ 2C3A9D1779A5A7A7_66C31F61A881C5B3_6041_UN,OC(=O)C1=C(SC(=N1)C2CC2)NC[C@@H]3C[C@@H](CN3C4=CC=NC(=N4)N(C)C)F,BRWWFLRDVOBDEO-RYUDHWBXSA-N
20658
+ 2CB6F61CF48B6AE7_9527CAE38E807CAD_6031_UN,O(C(=O)[C@@H]1CNC[C@H]1C2CCCC2)CC3CCN(C(OC)=O)C3,NRDOLGUOMPVGLE-JQXSQYPDSA-N
20659
+ 2E1338CEAB214493_7F3A86003C582F09_6029_UN,OC(=O)C1=C[N](N=C1C2CC2)[S](C4=CN=C(OC3=CC=C(Cl)C=C3)C=C4)(=O)=O,WZQPMWMPLROBSM-UHFFFAOYSA-N
20660
+ 2F155EE1BBDAB45D_9217D3F1F0BFD5EB_6031_DP,COC1C[C@@H]2CC(C[C@H]12)C(=O)OCC34CC(CN)(C3)OC4,FJLFBTOTQPCLRE-FHIVIMKCSA-N
20661
+ 2F155EE1BBDAB45D_A31FB8DD0F3144A7_6031_UN,COC1C[C@@H]2CC(C[C@H]12)C(=O)OCC34CC(CN)(C3)OC4,FJLFBTOTQPCLRE-FHIVIMKCSA-N
20662
+ 37B4CDA5DC7483E9_A021C97C6444F717_6038_UN,CS[C@H]4C[C@@H](OC(C1=CC(=NC2=C1C(NC(N2CC)=O)=O)C3CC3)=O)C4,VRQORAFHYBZSND-PHIMTYICSA-N
20663
+ 37E11117E39D0D36_2BB091064EC4756C_6028_UN,N(C(C1CC1)C2=C(C=CC=C2Cl)Cl)[S](C3=NN=C(O3)C56CC4CC(CC(C4)C5)C6)(=O)=O,SLKBELOKEOOVOL-UHFFFAOYSA-N
20664
+ 3B11DE5E05E16AD8_AE15A9D1A215B9A1_6035_UN,O([C@H]1[C@@H](CNC1)C2CC2)C3=CC(=C(C=C3[N](=O)=O)[S](=O)(=O)Cl)C,APXFXFQZZAWVJH-GXFFZTMASA-N
20665
+ 3B206EE60AF780DC_5FD19DD7D3083094_6038_DP,C[N]3C=C(CC(NC([C@H]1[C@@H](CNC1)CC2CC2)=O)C(=O)N)N=N3,PEEMRWGNTUPGGF-HLVWMGJTSA-N
20666
+ 400FFBACFA014F72_2E50F26C702A11E8_6034_UN,O=C2N(C1CC1)C(=S)N=C3N(C=CC=C23)C4=CC(C(C)CC4)=O,HIHCAGVCMWWOEQ-UHFFFAOYSA-N
20667
+ 4FD5E3EFC46EC5D6_40062C916D03C630_6038_DP,N1CC2(C1)C3(CC(O2)(C3)CNC(C4(COC)CC4)=O)C(=O)N,XUYMBCSSCKPSKS-UHFFFAOYSA-N
20668
+ 5015662EBCC3B871_8BC5032EAFC6031E_6029_UN,C2N=C1C=CN(C=C1C2)[S](C3=CC(=CC(=C3F)C(O)=O)[N](=O)=O)(=O)=O,XOUXILAASBSJOG-UHFFFAOYSA-N
20669
+ 5304A01BFED0F5FB_E29298D4F2DC72C7_6035_UN,O(CC12CCC(CC1)(C#C)CC2)C3=CC(=C(SC)C=C3)Br,SSKAGEHVIZFLHM-UHFFFAOYSA-N
20670
+ 53E56732D1B21398_C9E11E58541DF6B9_6004_UN,OC1=C(C=C(C=C1C2=CC3=C(C=C2)OCC3)F)[N](=O)=O,UDMCAOQKQIUVMM-UHFFFAOYSA-N
20671
+ 571A47373A734C9B_D37E1ECEB31BCC03_6041_UN,C1(=CC=C(C=C1)[Si]23OCCN(CCO2)CCO3)NC4=CC(=C(OC)C=C4S)F,SRFBIVFUEAEHDG-UHFFFAOYSA-N
20672
+ 5A68BE3A8A3C69BC_0B754B433357C870_6041_UN,COC(=O)C2CCC1=C([NH]N=C1C2)NCCC[Si]34OCCN(CCO3)CCO4,AWFOMDILHVSASR-UHFFFAOYSA-N
20673
+ 5CEF73877FCDDBDF_E0C83D7529315925_6038_UN,CN(C)C1=NC(=CC=N1)N2C[C@@H](F)C[C@H]2CNC(=O)C3=CN=C4SCC[N]34,KKOBBNZPYKZYSE-RYUDHWBXSA-N
20674
+ 5CFBFE6C0FF0E36A_6C0D85A7DAA71C09_6035_UN,O(CC1(CCOCC1)C2CC2)C3=C(SC(=C3)C(OC)=O)C(=O)OC,FEOZFNOFXCFHCZ-UHFFFAOYSA-N
20675
+ 5F906188E3710F2A_335DF2004CA29D01_6029_UN,OC(=O)C1=CC=C(C=C1)N(CC2=CC=C(O2)[N](=O)=O)[S](C3=NC=NC(=C3)C4=NC=CC=N4)(=O)=O,YVXJTYNLMPEPOO-UHFFFAOYSA-N
20676
+ 5FD73D76B2014479_317FA658B3A427AB_6038_UN,O(C2C[C@H]1OC(=O)O[C@H]1C2)C(C4=CC3=C(OC)N=CN=C3[N]4CC=C)=O,JJZXVEHTMWWGJG-MVCUKOFQSA-N
20677
+ 62AA1574F5AC15EC_EE4A4C3E3146C4DE_6038_DP,N1CC2(C1)C3(CC(O2)(C3)CNC(C5C[C@H]4CC(OC)[C@H]4C5)=O)C(=O)N,OYVDHKJPQWJZGY-UJLIRCRASA-N
20678
+ 64BC1AF3AAB9EB77_7B14EDF5F21F47D8_6038_UN,O(C[C@H]1CC[C@@H](CC1)C#C)C(C2=C(SN=C2OC)OC)=O,CZCFHYZNCWXVFU-XYPYZODXSA-N
20679
+ 65F2459304F6D06A_9D571F527BCA5443_6003_UN,CS[C@H]3C[C@@H](OC2=C(F)C1=C(C(OC(N1)=O)=O)C=C2Cl)C3,DMMGCNKXIWOAOC-OLQVQODUSA-N
20680
+ 6AD69A5968013599_148B99F25D7F7ED1_6031_UN,O(C(=O)C1=C(CCC1)C#N)CC23CC(N)(C2)C4(O3)CCC4,JYNVPDRMIQTSFX-UHFFFAOYSA-N
20681
+ 6CEC1754A39BF1A3_AE60F04F06BC6572_6029_UN,OC(=O)C1=CC(=C(C=C1)N(C2CC2)[S](C3=CN=C4[N]3N=C(Cl)C=C4)(=O)=O)[N](=O)=O,DXJHOJVBRFQIGS-UHFFFAOYSA-N
20682
+ 6CF9A6FDC9D43EF4_E8283EFCF2E4CB31_6029_UN,OC(=O)C1=C[N](N=C1C2CC2)[S](C3=C(C=C(F)C=C3)C4CC4)(=O)=O,HZRKWRLUFNJIJR-UHFFFAOYSA-N
20683
+ 6ED3361D7C44244B_5F4736078210A9FF_6034_UN,CC1(C)OB(OC1(C)C)C3=C(C=C2N(C(=CC2=C3)O)C[CH]4C[C](=[CH2])C4)Cl,NGTSWRNBTPURDG-UHFFFAOYSA-N
20684
+ 6F3A9CB7F13A57E2_D058517458F0DDDF_6031_UN,O(C(=O)C1=C(CCC1)C#N)CC23CC(N)(C2)C4(O3)CCOCC4,LYCAHWZYSWAEJW-UHFFFAOYSA-N
20685
+ 706FB1CCF3D1C91C_531B6B0E90C6D0A6_6029_UN,OC(=O)C1=C[N](N=C1[N](=O)=O)[S](C2=CN=C(C=C2)C3(CCC3)C#N)(=O)=O,KARHQIPNXIFEER-UHFFFAOYSA-N
20686
+ 70B48F024EC40741_458C4E0B61739381_6038_UN,CCC14CC(C1)(CNC([C@]23COC[C@H]2CN(C(OC)=O)C3)=O)OC4,QLQQBSRVLUNIOP-BOSFTKNMSA-N
20687
+ 72174DF66D11664E_E46114603A3F2972_6029_UN,OC(=O)C1=CC(=C(C=C1)N(C2CC2)[S](C4=N[N]3C=C(C)N=C3S4)(=O)=O)[N](=O)=O,APIUWIPJEOPAFU-UHFFFAOYSA-N
20688
+ 749A1FFAA8D95045_0E57E5FFAF7C3D13_6028_UN,CC1(C)OB(OC1(C)C)C3=C(C=C2N(C(=CC2=C3)O)[S](C4=NC(=CN=N4)C5=CC=C(C=C5)Br)(=O)=O)Cl,QLWFFFSMLCTGEK-UHFFFAOYSA-N
20689
+ 74E1DFC0F65B183F_E33EE058F42542F5_6038_UN,COC(=O)CC3CC(OC(=O)[C@@H]1CCO[C@H]1C2CC2)C34CCC4,PEMAWLIHHXRJGM-MFQJDOPTSA-N
20690
+ 74FC868AE3FAA6A5_B1612F6C121D792D_6029_UN,CC1(C)OB(OC1(C)C)C3=C(C=C2[N](C(=CC2=C3)O)[S](C6=N[N]5C=C(C4=CC=C(Cl)C=C4)N=C5S6)(=O)=O)Cl,QTARZCGETSQSHY-UHFFFAOYSA-N
20691
+ 78C8617231ECE6F8_62AC8F8D2876E896_6031_UN,O(C(=O)C23CC1CC(CC(Br)(C1)C2)C3)CC4=C(C=CC(=C4)Cl)OC5CCCC5,IGDMMTKFVNMVGV-UHFFFAOYSA-N
20692
+ 7AD8810721D7066D_92F8865370CAA679_6041_UN,OC(=O)[C@@H]1CCO[C@H]1C2=CC(=CN=C2)NCC34CC(C3)(C#N)CO4,CJRQEZNGFOVFNK-VBJONLRCSA-N
20693
+ 804937DDD44689AD_EA970008EC53B105_6031_UN,O(C(=O)C23CC1CC(F)(CC(F)(C1)C2)C3)CC4=C(C=CC(=C4)Cl)OC5CCCC5,VUALGIBSFKPYSE-UHFFFAOYSA-N
20694
+ 80855F13FCF66D94_CAFF60D8BF9BC166_6029_UN,OC(=O)C1=C[N](N=C1C2CC2)[S](C3=CC=CC4=C(Cl)C=C(N=C34)C5CC5)(=O)=O,VISJMNFXCKLONT-UHFFFAOYSA-N
20695
+ 88A0E110D161DDFC_F968F57F45351A74_6041_UN,OC(=O)CC1=CSC(=N1)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,PIWTVOIKQFVDKY-JQWIXIFHSA-N
20696
+ 8E299653D38A80DE_55B1D332E16DA8DA_6038_DP,N1CCC2(CC1)C3(CC(O2)(C3)CNC(C4=CN=C(OC)C=C4C)=O)C(=O)N,KFBONKBLRCIXDS-UHFFFAOYSA-N
20697
+ 8E46357C19227536_E10C561D35706247_6034_DP,N1CC(C1)N2C=C(C#N)C(=O)N(C2=O)CC4CCN(C3=CN=C(N)C=C3)CC4,ACIOWYJUNCIZBL-UHFFFAOYSA-N
20698
+ 8EC7D24B1D85D302_C53B53E4B09AD640_6039_UN,COC(=O)C4C[C@@H]3CC(OCC1OC(=O)CC12CCC2)[C@@H]3C4,FXQYNRZZHSRBKN-TWKJHMIASA-N
20699
+ 8F2BE02DD57CC10F_0AE9E4919C406FEC_6038_UN,CCC3=C(OC(C1=C(ON=C1OC)C2CC2)=O)C(=O)CC3,RPMLQIHQFPJSNJ-UHFFFAOYSA-N
20700
+ 929ADC0B399DA702_33EEED99DD67CE76_6031_UN,COC14CCC(CC1)(C(=O)OC[CH]2C[C]3(C2)C[C](F)(F)C3)CC4,YJPQKNHNYNXSOR-UHFFFAOYSA-N
20701
+ 97B5C5F9879D3F20_B1759C9A84C64B1F_6031_UN,O(C(=O)C23CC1(F)CC(F)(CC(Br)(C1)C2)C3)CC56CC4CC(CC(C4)O5)C6,QYLOUFBSVIHFJE-UHFFFAOYSA-N
20702
+ 9902699A65505138_C9DBC58B036D221C_6035_UN,NC13CC2(CC(C1)CC(C2)(C3)OC4=CC=NC(=N4)SC)N,GXXXDPURBDDXOD-UHFFFAOYSA-N
20703
+ 9A67D1E5EF8B9DF9_0349F5544BDED620_6035_UN,NCC13CC2(CC(CC(C1)C2)C3)OC4=NC(=NC(=C4)C5CC5)S,KKUFKTYIUZBKRV-UHFFFAOYSA-N
20704
+ 9AF4ED03D7A42B9F_240444E31097689B_6038_DP,N1CC2(C1)C3(CC(O2)(C3)CNC(C4=C(N=C(OC)C=C4)F)=O)C(=O)N,JOOABXBQPABAON-UHFFFAOYSA-N
20705
+ 9DD4E64125DE015A_52EEB833A61623E6_6038_UN,O(C[CH]1CC[C](=[CH2])CC1)C(C2=CC(=NC3=C2C(NC(N3CCC)=O)=O)C4CC4)=O,BHYNQVOAMNHBOH-UHFFFAOYSA-N
20706
+ 9FDE23FF76723D07_12234D5A54A95806_6029_UN,OC(=O)C1=C[N](C=C1C2CC2)[S](C3=CC=C(C4=C3C=C(C)O4)C(=O)O)(=O)=O,UJHCJLCLAIHNTG-UHFFFAOYSA-N
20707
+ A1B826B1608FCBA9_EBCC289908A4D905_6038_UN,CN3CC(COC(C1=CC(=NC(=C1C#N)SC)C2CC2)=O)OC3=O,ZSHQFVRGPIELNE-UHFFFAOYSA-N
20708
+ A21E878E6611CEAD_C941376A5141F6D4_6035_UN,O(C1CCCC1=C2CCCC2)C3=C(C=C(CN)C=C3)Br,VPUDCEVKCMOMBS-UHFFFAOYSA-N
20709
+ A326965082E8909E_4E455F5281E7A286_6004_UN,OC1=C(C4=C(C=C1C2=C(C=CC3=C2OCO3)F)CCC4)[N](=O)=O,HDKXXFYZCABOKK-UHFFFAOYSA-N
20710
+ A3ECD5A4D153430B_B68D4F9F0E05C03B_6029_UN,OC(=O)[C@H]1[C@@H](CN(C1)[S](C3=CC2=NC(=C[N]2C=C3)C4CC4)(=O)=O)C(F)(F)F,MWPWGCUIVDJVRV-VXGBXAGGSA-N
20711
+ A41B7A45E0CE53EC_88C5ECBE9A26FA1D_7022_UN,CC1=C(C=C(C(=C1)N2N=C(N(C)C2=O)SCC3=C(SN=N3)Cl)Cl)C4CC4,DXKIAJAGEMIGEM-UHFFFAOYSA-N
20712
+ A85EBCDD22BB1C5A_974B8C23D6714254_6038_DP,N1CC2(C1)C3(CC(O2)(C3)CNC(C4=CC(=C(N=N4)C5CC5)OC)=O)C(=O)N,LKWNVBBFXWLYHX-UHFFFAOYSA-N
20713
+ A86C0995DB5B80BF_C9B00D6F840F232D_6038_UN,COCC45CC(COC(=O)C2C1(CC1)C23CC3)(C4)OC5,XFNWOHWDERCSRC-UHFFFAOYSA-N
20714
+ AB49C872A7BD4414_CD01E8421DADBA21_6034_UN,C=CCN1C(=S)SC2=C1N=CN(C2=O)C(=CC#N)C3CCC3,WDZKCNHEKXAACA-UHFFFAOYSA-N
20715
+ AC0D897599B9BC31_5F693AE74B664229_6029_UN,CC1(C)OB(OC1(C)C)C3=C(C=C2[N](C(=CC2=C3)O)[S](C5=C(C)N=C4N=CC=NC4=C5)(=O)=O)Cl,WEZUXBRYEUUHNI-UHFFFAOYSA-N
20716
+ AD23A3264B2406CD_3419CB828A5F0F99_6029_UN,N([C@H]2C1=CC=CC(=C1CC2)[N](=O)=O)[S](C3=CC4=C(N=C3)[NH]C(=N4)C5=C(O)C=CC(=C5)Cl)(=O)=O,ZWHNPLBGUZGPNH-MRXNPFEDSA-N
20717
+ B15BD84AED375BD9_3BB1D78629E18F9D_6029_UN,OC(=O)C1=C[N](N=C1C2CC2)[S](C4=CN=C(OCC3=CC=CC(=C3)Cl)C=C4)(=O)=O,VBSBFTJFBDKWTA-UHFFFAOYSA-N
20718
+ B169CDCF3374BE39_E5E631929CB196B3_6034_UN,NCC1=CC(=O)N(C(=N1)C2CCC2)C3=C(SC(=C(OC)O)C3=O)C#N,DRLGXGIRVJQIAP-UHFFFAOYSA-N
20719
+ B1FE56A815AB209E_42B624BE1947E87F_6038_UN,COCC34CC(COC(=O)C1CC2(C1)CC(=O)C2)(C3)OC4,CKTAGGXHJXGGEE-UHFFFAOYSA-N
20720
+ B4CA72A2BD647C21_BEE684E5A6C60552_6028_UN,CC1(C)OB(OC1(C)C)C3=C(C=C2N(C(=CC2=C3)O)[S](C4=NC(=NO4)C5=C(C=CC=C5)Cl)(=O)=O)Cl,WNWWATXGEQDCPL-UHFFFAOYSA-N
20721
+ BC316EA7B3B6B34A_ED2DD5EBBEF3CDA3_6029_UN,OC(=O)C1=CC(=C(C=C1)N(C2CC2)[S](C3=NC=C(N=C3)I)(=O)=O)[N](=O)=O,WWCAPHRYQPZTRX-UHFFFAOYSA-N
20722
+ BDD6B7E464C492EF_10EF7D4E5D7BCF94_6041_UN,OC(=O)C2=N[N]1C=CC=NC1=C2NCC34CC(C3)(C#N)CO4,RXXBBRUUVGULOQ-UHFFFAOYSA-N
20723
+ BDD6B7E464C492EF_F5CE91B7D53C35C0_6041_UN,OC(=O)C2=N[N]1C=CC=NC1=C2NCC34CC(C3)(C#N)CO4,RXXBBRUUVGULOQ-UHFFFAOYSA-N
20724
+ BECB84BD69A26B38_BD5585C3699AFBE8_6041_UN,OC(=O)[C@@H]1CCO[C@H]1C2=CC(=CN=C2)NC3=C(CCC3(C)C)C#N,RXACBWYHXVZRHV-CABCVRRESA-N
20725
+ BFDDA0EB18EEFF60_1F1B7CEA41DB7797_6035_UN,C[C@@H]3CCC4[C@@H](C)[C@@H](OC1=CC=NC2=CC(=C(C=C12)Br)OC)O[C@@H]5OC6(C)CC[C@@H]3[C@@]45OO6,CZRYDDUNIUGHEQ-DFOBLHJWSA-N
20726
+ C03F7C011AE113FF_4BB45792E6F288E8_6041_UN,OC(=O)C(=O)CC1=CC=C(S1)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,WRZADUKCMYMEOK-RYUDHWBXSA-N
20727
+ C03F7C011AE113FF_DA39CAFA8BE6B3FF_6041_UN,OC(=O)C(=O)CC1=CC=C(S1)NC[C@@H]2C[C@@H](CN2C3=CC=NC(=N3)N(C)C)F,WRZADUKCMYMEOK-RYUDHWBXSA-N
20728
+ C1B0AEA273DDCE8D_9D7574A1EFA3219C_6038_UN,O([C@@H]1CCN2[C@@H]1COC2=O)C(C3=C(ON=C3OC)C4CC4)=O,XLXGHXCVWSMXHW-RKDXNWHRSA-N
20729
+ C957FDCFEC02A9BB_239BABA0364197A0_2875_UN,OC(=O)[C@@H]1C[C@@H](C1)NC(=O)C2=CC(=CN=C2)[N]3N=NC(=C3)CSC(N)=N,FZWVWZUOPPDGGN-WAAGHKOSSA-N
20730
+ CEB57AAFB75D4158_3B454C86569221C9_6038_UN,COCC15CC(C1)(CNC([C@H]2[C@@H]4C[C@@]2(C3=CC=N[N]3C)CC4)=O)OC5,HGXINHQBVSMZGQ-XCWIJXKTSA-N
20731
+ D1038E84046DF3D7_76A7C9AB42C0A999_6038_UN,N(C[CH]1C[C](C1)=[CH2])C(C2=CC(=NC3=C2C(NC(N3CCC)=O)=O)C4CC4)=O,CPOAWLQCBPIAPP-UHFFFAOYSA-N
20732
+ D4F148409F6A9BEA_B9106F6946656E7F_6004_UN,OC1=C(C=CC(=C1Cl)C2=CC3=C(C=C2)OCCC3)[N](=O)=O,NEEKAAJHGUVPGU-UHFFFAOYSA-N
20733
+ D76EDF60575B5971_EAB693082B764749_6029_UN,OC(=O)C1=CC(=C(C=C1)N(C2CC2)[S](C4=C[N]3C(=NN=C3C=C4)Cl)(=O)=O)[N](=O)=O,QIRAQBBUCMFPTQ-UHFFFAOYSA-N
20734
+ D781F8A6ECA9A8F7_3E4C876239DC71CD_6029_UN,OC(=O)C1=NN(C=CC1=O)[S](C2=CN=C(C=C2)C3(CCC3)C#N)(=O)=O,MFLZZCKTFRHBFR-UHFFFAOYSA-N
20735
+ D9BED10880FC7DD4_121A496F5CC9F23C_6038_DP,COCC34CC(COC(C[C@@H]1CC2(CN1)CC2)=O)(C3)OC4,FSLXABKGTDFVPS-UWTIGNOOSA-N
20736
+ DDEBDED89D9D5B5F_4DC2BA0892A139BD_6035_UN,O(C1(CC2CCC1C2)C#C)C3=C(C=C(C=C3)C4CC4)Cl,FFCPOESPWDWYRL-UHFFFAOYSA-N
20737
+ DEEA8606DFCA43C3_68A8005875AB7D12_6028_UN,CC1(C)OB(OC1(C)C)C3=C(C=C2N(C(=CC2=C3)O)[S](C4=NN=C(O4)C5=CC(=CC=C5)Cl)(=O)=O)Cl,UUBRWWRKGNVDMC-UHFFFAOYSA-N
20738
+ E1BEE0BFAE6107A5_F40152CE51086016_2267_UN,OC(=O)[CH]4C[C]1(C[CH](C1)C#CC3=NC2=C(OC)C=CC(=C2S3)OC)C4,MLSKNVBXBGQNGN-UHFFFAOYSA-N
20739
+ E47C36D0DF7B9845_7643FB169514AA24_6038_DP,N1CCC2(CC1)C3(CC(O2)(C3)CNC(C4ON=C(C(OC)=O)C4)=O)C(=O)N,VZCCOERDIMZLPQ-UHFFFAOYSA-N
20740
+ E808FF0849C65812_453503EF08C82811_6041_UN,OC(=O)C1=C(SC(=N1)C2CC2)NC3=C(CCC3(C)C)C#N,CWXYXYSQIRSDFF-UHFFFAOYSA-N
20741
+ E9D2000AA2A69E29_5A24432F78A4E51D_6038_UN,CN(C)C1=NC(=CC=N1)N2C[C@@H](F)C[C@H]2CNC(=O)C3=NN=C4SC(=C)C[N]34,OOHDVRDSZWJMAX-RYUDHWBXSA-N
20742
+ EBB50FB18FC6A954_59B1B34DB053D6CF_7022_UN,C1(=C(C=CC(=C1)Cl)Cl)OC(C)(C)C34CC2CC(CC(C2)C3)C4,WRZHHOIGBDHMCY-UHFFFAOYSA-N
20743
+ F68DE9F3E2C16736_72907153DE48DA0F_6004_UN,OC1=C(C=C(C(=C1)C2=CC3=C(C=C2)OCC3)F)[N](=O)=O,IYMKXQWHDXACGW-UHFFFAOYSA-N
20744
+ F6E212A7DB54F402_D69FEEAA8EA7D78B_6038_UN,CS[C@H]4C[C@@H](OC(C1=CC(=NC2=C1C(NC(N2CCC)=O)=O)C3CC3)=O)C4,JEGRKXIKTBIUHX-TXEJJXNPSA-N
20745
+ F877048A99AE6A56_F4D0356FB31567C0_6004_UN,OC1=C(C4=C(C=C1C2=CC=C(O2)C3CC3)CCC4)[N](=O)=O,UMKWSKSZSNPTPF-UHFFFAOYSA-N
20746
+ rxn:2:100705:92868,,
20747
+ rxn:2:104688:128803,,
20748
+ rxn:2:106594:110895,,
20749
+ rxn:2:108616:96512,,
20750
+ rxn:2:111405:96512,,
20751
+ rxn:2:118307:121761,,
20752
+ rxn:2:120312:111042,,
20753
+ rxn:2:120312:125307,,
20754
+ rxn:2:120312:81578,,
20755
+ rxn:2:120312:91442,,
20756
+ rxn:2:120312:97818,,
20757
+ rxn:2:121480:145494,,
20758
+ rxn:2:133774:79166,,
20759
+ rxn:2:140087:111979,,
20760
+ rxn:2:160921:106594,,
20761
+ rxn:2:67374:92868,,
20762
+ rxn:2:71221:92584,,
20763
+ rxn:2:80137:128803,,
20764
+ rxn:2:84392:149595,,
20765
+ rxn:2:96512:111405,,
20766
+ rxn:2:99957:124533,,