Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
1110
P11926
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
KdGdPaVaPaFpScHvCvLqPpTpEvKfLlQlRaCwEaKwIdGdEaGdVlFqGaEtVkFtQwTgIdAdDpHnTaPiVkAiIkKgIkIgAwIeEdGdPdDdLrVwNlGnShHdQgKhThFpEvElIcLvPlEvIvIvIvSqKvEvLlSqLcLlScGpEdVaCqNqRhTdEpGqFaIwGhLwNdSdVkHgCkVhQfGaSqYdPdPpLsLvLlKvAnWvDvHvYcNcSvTpKvGnSdAsNtDdRsPrDrFpFdKhDrDgQiLiFmImVmLtEmFiEhFdGqGaIaDfLpEvQvMcRqTeKpLaSaSeLcAvTqAvKlSlIqLl...
KGPVPFSHCLPTEKLQRCEKIGEGVFGEVFQTIADHTPVAIKIIAIEGPDLVNGSHQKTFEEILPEIIISKELSLLSGEVCNRTEGFIGLNSVHCVQGSYPPLLLKAWDHYNSTKGSANDRPDFFKDDQLFIVLEFEFGGIDLEQMRTKLSSLATAKSILHQLTASLAVAEASLRFEHRDLHWGNVLLKKTSLKKLHYTLNGKSSTIPSCGLQVSIIDYTLSRLERDGIVVFCDVSMDEDLFTGDGDYQFDIYRLMKKENNNRWGEYHPYSNVLWLHYLTDKMLKQMTFKTKCNTPAMKQIKRKIQEFHRTMLNFSSATD...
6Z5D_1_k12
0
-3.3
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s580
Q9SG95
[NH0][Branch1][C][H][C@@H1][Branch1][#Branch1][NH0][CH2][CH2][CH2][Ring1][Ring2][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][N][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch2][H]
C1CN([C@@H]2NCNC3=C2NCN3)C1
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QYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHAKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTV...
5QJK_2_k12
2
-5
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s1036
P0DTC1
[C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][Ring2][CH2][OH0][H][CH2][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH0][Ring1...
CC(C)C[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
SdGaFdRdKfMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQgAdGdNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwItKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGV
7JSU_1_k12
1
-7.6
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445887
P00953
[CH1][=Branch1][=Branch2][=CH0][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][H]
OC=C(O)CO
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1I6L_1_k12
0
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8141
P02945
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2J_5_k12
0
-3.4
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s498
Q6P988
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
O=C(NCCc1ccc(O)cc1)C1C=CC=CN1
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7BD2_2_k12
1
-8.8
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447315
P52895
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311
P15121
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8117
Q38946
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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NAMNALVATNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSLVSYVGFRIQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPYGGAKGGIGCNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQTMAWILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFAEYGKSISDMTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGIDIAALLKHKAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKENANDVKAKFIIEAANHPTDPD...
8S38_2_k12
0
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s111
Q99KH8
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GIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW
4Z3D_1_k12
1
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49867916
Q9NS75
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CC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CNC(=O)C(C)(C)C)NC(=O)OCc1ccccc1
SdGaFdRdKqMdAaFdPdScGpKlVqElGlCfMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqTkVtYkCfPfRlHcVsIlCaTdAdEqDcMfLaNpPpNdYsEvDvLsLvIvRpKdSdNqHvSsFmLwViQgAnGdNpVdQtLwRrVfIdGdHwSdMdQqNaCrLmLiRiLtKgVtDpTgStNrPpKsTnPwKaYeKeFwVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlHrTwItKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIaDdYpDrCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
2ZU4_1_k12
2
-6.9
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753
O61363
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2ZTC_1_k12
0
-2.8
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8172
P41143
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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GSPGARSASSLALAIAITALYSAVCAVGLLGNVLVMFGIVRYTKMKTATNIYIFNLALADALATSTLPFQSAKYLMETWPFGELLCKAVLSIDYYNMFTSIFTLTMMSVDRYIAVCHPVKALDFRTPAKAKLINICIWVLASGVGVPIMVMAVTRPRDGAVVCMLQFPSPSWYWDTVTKICVFLFAFVVPILIITVCYGLMLLRLRSVRLLSGSKEKDRSLRRITRMVLVVVGAFVVCWAPIHIFVIVWTLVDIDRRDPLVVAALHLCIALGYANSSLNPVLYAFLDENFKRCFRQLCRKPCGDLEDNWETLNDNLKVIE...
4N6H_1_k12
0
-3.1
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445318
P44849
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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2QB4_1_k12
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753
Q7K4Y6
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6BVL_2_k12
0
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753
328698
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7A6V_1_k12
0
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s686
Q9HBH9
[CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][NH0][CH1][Ring1][O][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1]
NC(=O)C1=CC=CN2C(C3=CC=CNC3)=CNC12
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6CJ5_1_k12
1
-7.6
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679
P56817
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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2OHR_1_k12
0
-2.4
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8058
P01854
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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LVYSEAGPVALWLARVRWLVILILTGMVTSSILQGFESVLEAVTALAFYVPVLLGTGGNTGNQSATLIIRALATRDLDLRDWRRVFLKEMGVGLLLGLTLSFLLVGKVYWDGHPLLLPVVGVSLVLIVFFANLVGAMLPFLLRRLGVDPALVSNPLVATLSDVTGLLIYLSVARLLLEA
4U9L_1_k12
0
-2.6
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4Y41_3_k12
0
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99775194
P0DTC1
[CH3][C@@][Branch1][C][CH3][CH2][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][C@H1][CH2][CH2][Ring1][Ring1][C@][Ring1][=N][Branch1][C][CH3][CH3]
CC1(C)CN(C(=O)NCC2CC2)C1(C)C
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7FSX_1_k12
1
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8200
Q8CDM1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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KFNVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAGLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLKLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYSLAVNGISGILTAIAAFVILIIFVKKFPKLFIHSNYFNVRLLTEIAFMAALAFIISLIPNTVYGWIIVEIACIPILLLSLRRGLTAGLVGGLIWGILSMITGHAYILSLSQAFLEYLVAPVSLGIAGLFRQKTAPLKLAPVLLGTFVAVLLKYFFHFIAGIIFWSQYAWKGWGAVAYS...
4MUU_3_k12
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174
P53686
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4F4H_1_k12
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174
P55245
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3N8U_1_k12
0
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4369116
P35270
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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3N69_4_k12
1
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62551
P11766
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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3QJ5_1_k12
0
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s212
Q96RI1
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O=C(O)c1ccc2c(c1)N([C@H](C(=O)NC1CCCCC1)C1CCCCC1)[C@H](c1ccc(Cl)cc1)N2
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3OKH_1_k12
1
-7.5
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Q9LCU3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5DOM_1_k12
0
-2
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5288048
O34453
[CH2][C@H1][Branch1][C][FH0][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][O]
O[C@H]1[C@H](O)COC[C@@H]1F
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3VPL_2_k12
0
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16842
Q03103
[CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][Ring1][CH2][CH3][CH0][=Branch1][C][=OH0][CH2][Ring1][=Branch2]
CCN1C(=O)CCC1=O
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3NVJ_2_k12
0
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8172
Q5E9S4
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OCCOCCOCCO
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4HQC_3_k12
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6857384
P0DPA9
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OC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O
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6ZT9_1_k12
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679
P07711
[OH0][=S@@][Branch1][C][CH3][CH3]
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7ZS7_1_k12
0
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668
P56109
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5VJF_2_k12
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5232593
P01759
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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5U8R_2_k12
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176
P27909
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3Q2E_1_k12
0
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755211
Q32E34
[C@][Branch1][O][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][CH2][OH0][CH2][CH2][Ring2][Ring1][C]
CC(=O)NCC1(c2ccccc2)CCOCC1
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SFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFLSMVNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAV...
5S3G_1_k12
2
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679
P28720
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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TDRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDESTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDSVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRA...
7A4X_2_k12
0
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753
P01889
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4U1S_2_k12
0
-3
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174
P72827
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdNqEeVaNeVeYeSeYcRdQdPcYlLqIpEvPvMlLvKvNvFlEcKvDvTpGvIgKhVyNdIyIdFyApDcGcLpVqDvRvVlKlQvEcGpElLvSdPqAhDfVkLyLwTfVfDfIlSlRvVvMvEvIcVvNvAsDvLfAfQdKaIdDdSdKpVlLlEvKqNqIfPdApQlFqRaDdSpNrDrQfWkFgGfLfTfTkRwAfRwVwIkYkTfSfKcDpRpVpGnKaLdPdAaGaFaDaYlLlDvLlAlKdPpEvYlKaGlKaVeCaVeRaSqGcKpNdSrYvNnVlSlLvFlAlAvMvIcEvHvYpGnIvEvKvTsKlAs...
ANEVNVYSYRQPYLIEPMLKNFEKDTGIKVNIIFADGLVDRVKQEGELSPADVLLTVDISRVMEIVNADLAQKIDSKVLEKNIPAQFRDSNDQWFGLTTRARVIYTSKDRVGKLPAGFDYLDLAKPEYKGKVCVRSGKNSYNVSLFAAMIEHYGIEKTKAFLEGLKANLARKPQGGDRDQVKAIKEGICDYSIGNSYYYGKMLDDEKQKSWAEAAIINFPSGEHGTHKNISGVVIAKHSPNKANAVKLIEYLSGEKAQGLYAELNHEYPVKEGIEPSAIVKGWGTFKSDTIKLEDIAKNYEAALKLVDEVKFDDFSE
1Q35_1_k12
0
-2.5
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8117
P54956
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MFTTKLAEKVVSAWKAKISQPALKAAQDGVIDTVAAALGGVTEHSVQVALKYVAATGGSGDSKLWGVNQRSNMFDAAFVNGMAAHAIDFDDSFPVMRGHPSSSLVPAIFAVGEHVGANGHNCLKSYVLGIEVVATLGRAVGKGHYLAGWHPTSTLGVFGATTAAALLLGADEEQLRNAWGIAASNSCGIIKNFGTMTKPMHTGSAARNGVLSAWLSMQSFTGCQTVFDDAEGILAMYGAQPGPELFNAMQKFGTPWAIIAPGLYKKSWPSCYANHKPLAGLFAIMKEHGLTGQDISHVDVGFLPGVEKPLLYMDPRTTEE...
2HP3_2_k12
0
-3.2
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8134
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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VDRSNFKTCDESSFCKRQRSIRPGLSPYRALLDTLQLGPDALTVHLIHEVTKVLLVLELQGLQKNMTRIRIDELEPRRPRYRVPDVLVADPPTARLSVSGRDDNSVELTVAEGPYKIILTAQPFRLDLLEDRSLLLSVNARGLMAFEHQRAPREPGAWEETFKTHSDSKPYGPTSVGLDFSLPGMEHVYGIPEHADSLRLKVTEGGEPYRLYNLDVFQYELNNPMALYGSVPVLLAHSFHRDLGIFWLNAAETWVDISSNTPQTDIRWMSESGIIDVFLMLGPSVFDVFRQYASLTGTQALPPLFSLGYHQSRWNYRDEA...
5IEG_3_k12
0
-2.3
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14656370
Q03181
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753
P45446
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1K9F_1_k12
0
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76804
P11838
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][=C]
NCc1ccc(C(F)(F)F)cc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMA_2_k12
2
-5.8
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s628
P55245
[NH0][Branch1][S][C@H1][CH2][CH2][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][CH2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][CH0][Branch2][Ring1][=N][CH0][=CH0][CH0][=Branch1][#C][=CH1][CH0][Branch1][Ring1][OH0][CH3]...
CCC(=O)N1CC[C@H](N2C=C(C3=C4CC(OC)=C(OC)C=C4NCN3)[C@H](c3cccc(OC)c3)N2)C1
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SGEAPNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLITQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGLAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPMDEEDMDDVVDADEYLI
8PNZ_1_k12
1
-9.8
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s836
P00366
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
AdDdRdEvDfDdPdNqFlFlKvMlVlEvGvFlFlDvRlGlAcSvIqVcElDvKvLqVlEpDpLdKpTdRdEdTdEpEcQvKsRsNvRvVsRvGvIvLsRvIlIqKrPaCfNpHdVkLdSkLdSwFdPwIdRqRaDpDvGgSdWiEdViIkEiGkYmRkAtQfHrSaQcHlRqTaPaCaKeGeGaIeReYeSeTqDpVdSdVpDrEvVqKrAnLqAqSsLlMqTlYlKlCcAlVlVlDvVnPrFhGhGgAmKyAmGyViKnIhNdPcKvNpYgTdDpNvErLvElKvIvTlRlRvFvTlMvEvLcAvKvKvGqFnIwGdPl...
ADREDDPNFFKMVEGFFDRGASIVEDKLVEDLKTRETEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGVDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFAVQGFGNVGLHSMRYLHRFGAKCVAVGESDGSIWNPDGIDPKELEDFKLQHGTILGFPKAKIYEGSILEVDCD...
6DHQ_1_k12
2
-6.7
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s626
P00734
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8U96_1_k12
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174
P22102
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3DXZ_1_k12
0
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174
P08684
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5SBT_1_k12
0
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867
P0AEX9
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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3S42_2_k12
2
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174
P19784
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7A2H_1_k12
0
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s792
P27707
[CH2][Branch1][N][N@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYRGD...
6GZE_1_k12
0
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753
Q1J1J3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3JQM_1_k12
0
-3
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10442
P0DOX7
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCCO
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6OHG_3_k12
0
-2.5
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49835969
P43813
[NH0][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH0][Ring1][#Branch1][CH3][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][CH1][=CH1][CH0][Ring2][Ring1][Ring2][=OH0]
Cc1ccc(Cn2cc(C(N)=O)ccc2=O)c(C)c1
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4UCS_2_k12
1
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s80
P83793
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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8QNB_1_k12
1
-14.4
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753
P25321
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6OY8_1_k12
0
-3.9
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Q60182
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TDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSGGLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMREDKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSP...
4ZQR_1_k12
0
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s98
Q6P988
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1G7W_1_k12
2
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444205
Q6P988
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7QVZ_1_k12
0
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s88
Q96KQ7
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4L04_1_k12
1
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90269
F1NWE3
[SH0][CH0][Branch1][=Branch1][CH0][Branch1][C][OH1][=OH0][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][=Branch2]
Cc1ccsc1C(=O)O
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5SL6_1_k12
0
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s590
Q32ZE1
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CN1C=CN(c2ccc(NC3NCC=C(C4=C(C5=CC=CNC5)NN5CCOCC45)N3)cc2)C=C1
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VAHQITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
7C3G_2_k12
1
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445395
Q9UGL1
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4EF9_2_k12
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32148992
Q8N539
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O=C(NCc1ccc(CN2CCCC2)cc1)N1CCN(C(=O)c2cccs2)CC1
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6T1J_2_k12
1
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174
P61810
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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ASTSELLRCLGEFLCRRCYRLKHLSPTDPVLWLRSVDRSLLLQGWQDQGFITPANVVFLYMLCRDVISSEVGSDHELQAVLLTCLYLSYSYMGNEISYPLKPFLVESCKEAFWDRCLSVINLMSSKMLQINADPHYFTQVFSDLKNES
7VDS_1_k12
0
-2
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753
P12497
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLQQSGPVLVKPGASVRMSCKASGYTITDYYLNWVKQSHGKSLEWLGVLNPYSGGSLYSQTFKGKATLTVDRSSSTAYLELNSLTSEDSAVYYCARQLGRGNGLDYWGQGTSVTVSSVSTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPKNIMMTQSPSSLAVSAGEKVTMSCKSSQSVLHSSDQKNYLAWYQQKPGQSPKLLIYWASTRESGVPDRFTGSGSGTDFTLTISSVQAEDLAVYFCHQYLSS...
7M53_1_k12
0
-4.7
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176
O00560
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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EPLAIDVHRDANCGCCKDWIKHLEANGFKVTDHVEADMSAVKSRLGVPYSMGSCHTGVIDGKFVEGHVPAADILKLRERADLVGAAVPGMPVGSPGMEMGDRQDAYQVVGLTRSGQASVLAEYPGREPLAIDVHRDANCGCCKDWIKHLEANGFKVTDHVEADMSAVKSRLGVPYSMGSCHTGVIDGKFVEGHVPAADILKLRERADLVGAAVPGMPVGSPGMEMGDRQDAYQVVGLTRSGQASVLAEYPGR
6WJE_1_k12
0
-3.4
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s582
O28126
[OH0][C@][Branch1][C][CH3][Branch2][Ring2][S][NH0][CH0][=CH0][Branch2][Ring2][Ring1][CH0][Branch2][Ring1][O][CH0][=CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][Ring1][#Branch1][CH0][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=NH0][CH2][Ring1][=Branch2][=CH1][Ring2][Ring1][Branch1][CH1][=CH1][CH1][=CH1][...
CN[C@@H]1CCO[C@](C)(n2cc(C3=CNC(=O)C3C3=c4ccccc4=NC3)c3ccccc32)[C@@H]1OC
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6B1U_2_k12
1
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s325
P21836
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH1][=CH1][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
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5PXW_1_k12
0
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9899573
Q9QSQ7
[PH0][Branch1][#Branch1][OH0][C@@H1][Branch1][C][CH3][CH3][Branch1][Ring1][OH0][H][OH0][H]
CC(C)OP(O)O
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IVGGTSASAGDFPFIVSISRNGGPWCGGSLLNANTVLTAAHCVSGYAQSGFQIRAGSLSRTSGGITSSLSSVRVHPSYSGNNNDLAILKLSTSIPSGGNIGYARLAASGSDPVAGSSATVAGWGATSEGGSSTPVNLLKVTVPIVSRATCRAQYGTSAITNQMFCAGVSSGGKDSCQGDSGGPIVDSSNTLIGAVSWGNGCARPNYSGVYASVGALRSFIDTYA
1TRY_2_k12
0
-4.2
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s609
P07371
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2BHW_4_k12
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s607
O14733
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6YG6_2_k12
1
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5288834
Q13232
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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3E8H_1_k12
0
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s744
O14757
[NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][C@H1][Branch1][=Branch1][C@H1][Branch1][C][CH3][CH3][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH1][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2]
CC1=C(NC(=O)[C@@H](c2cccc(Cl)c2)C(C)C)CNC=C1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQaArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBF_1_k12
2
-6.7
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446996
Q8XE87
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
GdMfSfEfPaYwTdWwKdSfVqVdTaGlAfGqGfGfFfVfPlGdIkIdFdNaQlTaEdPfNqLfIiYkAtRaTaDqIqGfGaAiYwRtWaNdQvAvTvSlSaWtVhSgIlScDqSlVfGfWaVvDnWqNqKqNnGlVfDlAaLkAeTaDaPnIvDqPrNqKkViYkMtAwTtGaTaYaTqNfHlWqDtNdNfGtQwIiMwRiSgNnDgRsGrNnTdWiQdTtTdPtLdPpFgKgVaGhGsNnMaPfGlRsSsAfGeEdRqLwVyIaDfPnNqKqNrNlIkLiYkFgGwAgRwSqGlNqGgLiWkKiSgInDrSnGrVnTd...
GMSEPYTWKSVVTGAGGGFVPGIIFNQTEPNLIYARTDIGGAYRWNQATSSWVSISDSVGWVDWNKNGVDALATDPIDPNKVYMATGTYTNHWDNNGQIMRSNDRGNTWQTTPLPFKVGGNMPGRSAGERLVIDPNKNNILYFGARSGNGLWKSIDSGVTWSKVTSFPNVGTYIQNPTLDYGNDLVGLSWITFDKSTGTLGNATQTIYVGVADTASSVYRSTDGGVTWTALAGQPTGFLPHHGELSSTGDLYITYSNGVGPYDGSKGEVWKYNKTSGAWTNISPTTGTDNWYGFGGLALDAQHPNTLMVSSLNAWWPDEV...
6MGK_3_k12
0
-4
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822771
P61589
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH0][Ring1][Branch2][CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@H1][CH2][CH2][Ring1][Ring1][=OH0]
O=C(NC1CC1)c1ccccc1O
SdGaAwIaYfVaGfNqYkRtVkVfNqRlHlLpAdTdHpNvDqWvAvNqLwVdWdEdDdSpSlRlDrLiLtViSgSgThTpAdQhGgCdDfTdIaAaRqCdDqCdQqTwGwVwYwYqCaSvSvRvRrKdHiYgPiVwSgFkSdKfPwSaLfIdFfVaEdAdSdEpYrYdPhAgRgYtQrSgHgLkMiLkAtVfGaHdShEdPqGvDqCwGhGiIfLtRaChQpHrGtVtVfGfItVfSdTgGdGdNpGrLmVtGiFtArDgVcRnDvLvLvWcLsDnEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H54_1_k12
2
-5.4
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s1087
O34453
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH1][CH1][=CH0][Branch2][Ring1][C][CH2][NH0][Branch1][C][H][OH0][C@@H1][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring2][Ring1][Branch2]
CN1CCC(ONCc2ccc(C(N)=[NH2+])cc2)CC1
IdVaGqGfYaTfCcGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHgFfCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGrIiQwViRwLgGrEdDfNqIqNvVdVdEdGdNrEiQdFiIfStAwSpKdSkIaVqHpPpSpYqNdSpNvTlLrNpNsDgImMmLmItKtLtKpSdAtAhSdLdNdSsRsVhAdShIfSaLaPdTlSdCaAdSaAfGfTfQkCwLkIqSkGfWqGaNaThKdSlSpGdTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhShDpSvSlCvKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3A7Z_1_k12
1
-7.5
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446996
P16442
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
FdMfVdSdLfPdRdMdVdYdPdQdPdKdVpLpTdPdCqRdKpDpVdLdVqVaTdPpWvLgAfPgIaVdWaEpGrTpFdNdIvDvIvLlNvErQrFvRvLsQvNlTaTeIeGeLeTeVeFeAqIeKdKpYsVlAvFlLqKvLqFaLvEvTqAcEqKvHaFpMaVpGpHgRaVyHeYyYeVyFeTyDqQcPqAvAsVrPdRdVdTdLhGdTpGnRyQyLySdVyLhEyVvFdCdElRvRvFcLvSvErVgDfYkLyVkCyVaDyVrDqMkEhFfRdDhHhVdGhVpEvIqLeTaPaLwFeGfTeLaHdPaSvFdYpGpSpSd...
FMVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVP
1ZJ0_1_k12
0
-3.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
1110
P18079
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
DdYvNvLvAvLvDvKvAvIqQvKvLcHvDvEqGlRnYdRdTdFdIwDdIwEdRqEdKqGpAqFpPpKwAiQwWtNcRdPpDvGrGdKtQdDiIfTgVeWfCaGaNqDlYfLaGsMlGqQnHdPpVlVlLvAvAlMlHvEvAlLcEvApVpGhAwGfSqGpGfTaRcNvIpSrGrTdTdApYlHqRvRlLlEqAvElIlAlGvLlHlQvKaEaAtAkLdVwFaSqSwAlYlNlAqNqDlAqTlLlSlTvLvRcVvLvFfPpGqLeIeIeYeSeDeSpLlNdHdApSsMnIvEnGsIpKpRvNhAdGhPhKyRhIyFdRyHh...
DYNLALDKAIQKLHDEGRYRTFIDIEREKGAFPKAQWNRPDGGKQDITVWCGNDYLGMGQHPVVLAAMHEALEAVGAGSGGTRNISGTTAYHRRLEAEIAGLHQKEAALVFSSAYNANDATLSTLRVLFPGLIIYSDSLNHASMIEGIKRNAGPKRIFRHNDVAHLRELIAADDPAAPKLIAFESVYSMDGDFGPIKEICDIAEEFGALTYIDEVHAVGMYGPRGAGVAERDGLMHRIDIFNGTLAKAYGVFGGYIAASARMVDAVRSYAPGFIFSTSLPPAIAAGAQASIAFLKTAEGQKLRDAQQMHAKVLKMRLKAL...
2BWN_3_k12
2
-5.7
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s673
Q9Y663
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O=C(O)[C@@H]1OC[C@H](OS(O)(O)O)[C@@H](O)[C@@H]1O
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6XKG_3_k12
2
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s101
Q9H2K2
[NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH0][Branch1][C][BrH0][=CH1][NH0][Ring1][#Branch2][H]
OCCN1CC(Br)=CN1
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5RJM_1_k12
2
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439655
P18429
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@H](O)C(=O)O
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1XXN_1_k12
0
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3A42_1_k12
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82313
P02872
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6HJD_4_k12
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444205
P11838
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TGCDDPPRFVSMKPQGTLKPSYSPGEQIVYECRLGFQPVTPGQVLALVCQDNNTWSSLQEGCKKRRCPTLADPTNGQVILVNGSTAFGSEVHYVCNNGYYLLGTNISYCEVSSGTGVNWSDNPPTCEKILCQPPPEIQNGKYTNNHKDVFEYNEVVTYSCDPSNGPDEYSLVGESKLTCIGNGEWSSQPPQCKV
8CJV_1_k12
0
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6503
P53686
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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4QKS_1_k12
0
-4.1
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445184
Q9XCW3
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
GdTlAlEvLlIlMlKvRlVlMlLvDvLlKaKdPdLpRvNcMlDvKvVlAlEvKvNlLvNvTqLqQdPpDqGlSdWhKpDpVaPpYlKaDaDaAaMqTpNpWrLrPnNcNvHlLlLvQnLlElTsIlIlQnAlYcIlEdKpDpShHpYnYdGvDdDpKvVsFvDvQsIsSlKsAnFlKvYvWcYlDvSsDvPrKhShRpNhWlWcHcNqEqIfAvTvPlQlAsLlGlEsMsLqIsLsMqRvYrGgKdKdPhLrDpEpAvLsVvHvKsLsTlEvRsMsKpRrGdEdPlEvKvKdTdGqAlNsKnTlDrInAlLnHsYlFcYs...
GTAELIMKRVMLDLKKPLRNMDKVAEKNLNTLQPDGSWKDVPYKDDAMTNWLPNNHLLQLETIIQAYIEKDSHYYGDDKVFDQISKAFKYWYDSDPKSRNWWHNEIATPQALGEMLILMRYGKKPLDEALVHKLTERMKRGEPEKKTGANKTDIALHYFYRALLTSDEALLSFAVKELFYPVQFVHYEEGLQYDYSYLQHGPQLQISSYGAVFITGVLKLANYVRDTPYALSTEKLAIFSKYYRDSYLKAIRGSYMDFNVEGRGVSRPDILNKKAEKKRLLVAKMIDLKHTEEWADAIARTDSTVAAGYKIEPYHHQFWN...
1CB8_3_k12
0
-4.2
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3776
Q8DIF8
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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MAQQSPYSAAMAEQRHQEWLRFVDLLKNAYQNDLHLPLLNLMLTPDEREALGTRVRIIEELLRGEMSQRELKNELGAGIATITRGSNSLKAAPVELRQWLEEVLL
6ST7_2_k12
0
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259994
P18895
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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TICHIQISKTHGILKTCEENSCYKMSVRGWIIGRGCGCPSAVRPRQVQCCTSDKCNY
6R5M_1_k12
0
-2.3
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174
P12497
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5KIV_1_k12
0
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