urdof7 commited on
Commit
c211c5d
·
verified ·
1 Parent(s): 2b0e501

Added 112 molecules from epoch 16601 for Q8BRU6

Browse files
Files changed (1) hide show
  1. Q8BRU6_molecules.csv +112 -0
Q8BRU6_molecules.csv CHANGED
@@ -19563,3 +19563,115 @@ rxn:2:105994:118307,,
19563
  rxn:2:131937:167850,,
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  rxn:2:131963:149595,,
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  rxn:2:98440:111042,,
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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  rxn:2:131963:149595,,
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  rxn:2:98440:111042,,
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19642
+ C7F926CC5566738C_A02EF8B87C50F316_6028_UN,CC1(C)OB(OC1(C)C)C3=C(C=C2N(C(=CC2=C3)O)[S](C5=NN=C(C(CC)C4=CC=CC=C4)O5)(=O)=O)Cl,SABROACFBWPPTQ-UHFFFAOYSA-N
19643
+ CD04B6C635AFD4D3_A721F4188F8F02A9_6041_UN,C1(=CC3=C(C=C1)N=C2CCCN2C3=O)N[C@@H]4C[C@H](C4)C5=CC=C(C=C5)C#N,MHPAVBLAYNJNRV-SAABIXHNSA-N
19644
+ CF0A5B007F874772_835C106699D78DED_6029_UN,N(C1=CC3=C(C=C1)N=CN(C2=CC(=CC=C2)O)C3=O)[S](C4=CC5=C(C=C4)C=CC=C5)(=O)=O,XGBAQCPPDDMROP-UHFFFAOYSA-N
19645
+ CF5BE90B6FDDDE66_0418E14F4260FAF5_6041_UN,O=[N](=O)C1=C(C=CC(=C1)NCC2=NOC(=C2)C3=CC=CC=C3)S,IBGMQWRDILXWCZ-UHFFFAOYSA-N
19646
+ D23308B2CA7852C8_BBFDA081D0404BBB_6031_UN,C[N]1N=NN=C1SCC2=C(N3[C@H](SC2)[C@H](N)C3=O)C(=O)OCCNC(=O)N4CCCC4,HODSYEMOCQDRSC-BXUZGUMPSA-N
19647
+ D3AD56F94AE98B6B_0654D7DACDFDC5D2_6006_UN,OC(=O)C[S](=O)(=O)C1=CC(=CC=C1)C2=CC3=C(C=C2)CCO3,IJGCESBHDWPCNG-UHFFFAOYSA-N
19648
+ D3EC141E2731AE15_206F931C9FD3A871_6038_UN,N(C(CC1=CC=CC=C1)C2=CC=CO2)C(=O)C3(F)CC3,BIAIHQZMMCOBNW-UHFFFAOYSA-N
19649
+ D597ED413E09D549_E002392668CD51AD_6031_UN,O(C(=O)C1=CC2=C(C=C1)OC(=N2)S)CC3OC3C4=CC=CC=C4,RYFRTEIXYQEFHG-UHFFFAOYSA-N
19650
+ D601BB8331FB1474_F08AD8E0E6BA0BFE_6003_UN,O(C1=CC2=C(C=C1)OCO2)C3=CC=CC4=C3C(NC4)=O,ONCRXYIAJLSKBP-UHFFFAOYSA-N
19651
+ D7BBDCA8CB2452C6_0FD4639B19C10875_6035_UN,NC1=NC(N(C=C1)[C@@H]2O[C@@H]3CO[C@H]2[C@@H]3OC5=NC4=NC(=C(C=C4[NH]5)Br)C)=O,XKEUSWJPJPZPMS-SGESHTKJSA-N
19652
+ E1BD79785831B3D0_7825D4AFB9040E9F_6039_UN,O(C1=CC2=C(C=C1)NC(=O)C2=O)CC3=CC(=CC4=C3OCOC4)[N](=O)=O,KKLIKHIGGPDUHM-UHFFFAOYSA-N
19653
+ E27213192FA1407C_568491CDD8E80C49_6041_UN,SC3=NC1=C(C=C(C=C1)NCC2OC(OC2)=O)C(=O)N3C4=CC=CC=C4,IQRVOUMEMSRHDR-UHFFFAOYSA-N
19654
+ E59922F390D7A692_D16F1EE9CE6BF87B_6041_UN,SC3=NC1=C(C=CC(=C1)NCC2CC(C2)=O)C(=O)N3CC=C,BPJQEMKNPAKQGB-UHFFFAOYSA-N
19655
+ E6C117CA4EB720A4_828BB400D5E84EC4_6041_UN,C1(=CC(=CC=C1)[S](=O)CCCC#N)NC2CCC3(CC2)N=N3,JAYGYNOVNADWGM-UHFFFAOYSA-N
19656
+ E70BB850503880DF_8FEAA33E3B3FB698_6035_UN,CC(C)(C)[Si](C)(C)OCC3CCC(OC2=C(C=C1OC(SC1=C2)=O)Cl)CC3,JIKGRFJKAOWFMX-UHFFFAOYSA-N
19657
+ E8BC5177E2C83311_8FD6820B895C6354_6029_UN,O=[N](=O)C1=CC=C(C=C1)C2CN(C2)[S](C4=NC3=C(C=C(Cl)C=N3)C=C4)(=O)=O,HCLOXSPVJMCVQZ-UHFFFAOYSA-N
19658
+ E8F890A6C335962D_EB73D376FBB700F2_6041_UN,O=[N](=O)C1=C(C(=CC(=C1)NC2CCC(CC2)N3C(OCC3)=O)F)C#N,FFRBKYUPDMJXMN-UHFFFAOYSA-N
19659
+ EA2E73D7237AB08D_0A3BD1DC22E71357_6038_UN,N(C1=CC2=C(C=C1)NNC2=O)C(=O)C=CC3=CCCC3,WQBPUMHKHWZHKR-UHFFFAOYSA-N
19660
+ F2A06BA4C6B19787_105E019B6C31083F_6041_UN,CC5CCC1=C(C=C(C=C1)NC2=CC4=C(C=C2)OC3=C(C=CC=C3)C4=O)C(=O)C5,VIGALQWVPGKIKR-UHFFFAOYSA-N
19661
+ F540CD59B8D6C009_5F8C2ED63FB4238E_6038_DP,N(C1=CC2=C(C=C1)NNC2=O)C(C3CNC4=C3C=CC=C4)=O,AKHHUBMHYTZRAE-UHFFFAOYSA-N
19662
+ FA795F1536FDC391_AE8CA0E58887BD9C_6031_UN,O(C(=O)C1=CC=C(C=C1)NC4=NNC(=C2C=NC3=C2C=CC=C3)O4)CCNC5=NC(=NC(=N5)NC(C)C)Cl,ADPUJKWYWPYTJJ-UHFFFAOYSA-N
19663
+ FBA3900C4D99EEBF_4F3B90659D4AD0ED_6041_DP,CC1(C)OB(OC1(C)C)C2=C(C=CC(=C2)N[C@@H]4[C@@H]3CC[C@@H](N3)C4)F,DFKZNSCPTDNWMN-KCXAZCMYSA-N
19664
+ FBB5F4A1428CB04D_77ABA2B0C3D01FE7_6029_UN,O=[N](=O)C1=C[N](N=C1C2CCC2)[S](C3=C(C=C(F)C=C3F)C#N)(=O)=O,HHNPNTHXWSXGGL-UHFFFAOYSA-N
19665
+ FC06BF08E2CEB4FD_1D7DA4B58B7C280C_6041_DP,SC3=NC1=C(C=CC(=C1)NC2=C(CNC2)C#N)C(=O)N3C4=CC=CC=C4,UDUKNXBNRCHCPX-UHFFFAOYSA-N
19666
+ FCA386A94E0132DB_DBBF150EB45DC2FE_6029_UN,N(CC1=C[N](=CC=C1)=O)[S](C3=C(O)C=C2C=CC=CC2=C3)(=O)=O,LPFJXRADVSTDAZ-UHFFFAOYSA-N
19667
+ FDDEBB158ED21525_EA7781BCD8162A74_6041_UN,C1(=CC2=C(C=C1)C(=O)C(=O)C3=C2C=CC=C3)N[C@H]4[C@@H](OCC4)C5=CN=CC=C5,WGDPNWSUZUFHDN-OFNKIYASSA-N
19668
+ rxn:2:100165:118307,,
19669
+ rxn:2:111134:118307,,
19670
+ rxn:2:118307:100165,,
19671
+ rxn:2:118307:120955,,
19672
+ rxn:2:118307:97818,,
19673
+ rxn:2:118307:98329,,
19674
+ rxn:2:77030:133116,,
19675
+ rxn:2:83091:139371,,
19676
+ rxn:2:97818:118307,,
19677
+ rxn:2:98329:118307,,