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
75250368
P51570
[CH0][=CH0][Branch2][Ring2][Ring1][CH1][=CH0][Branch1][Branch1][OH0][CH2][CH2][CH3][CH0][Branch2][Ring1][Ring1][CH0][=Branch1][#C][=CH1][CH2][CH2][CH0][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH3][CH3][=CH1][Ring2][Ring1][=Branch1][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][C@@][Ring2][Ring1][N][B...
CCCOc1cc2c(cc1C(C)=CCCC(C)=CC(=O)O)C(C)(C)CCC2(C)C
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SANEDMPVEKILEAELAVEPKSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLE
3A9E_2_k12
1
-10.5
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64689
P27756
[C@H1][Branch1][Ring1][OH0][H][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][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6PHW_4_k12
2
-5.9
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753
Q9H9B1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SHMKFTVEREHLLKPLQQVSGPLGLPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVS...
7AZE_3_k12
0
-3.5
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124509876
O34453
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH2][CH2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH2][Ring1][P]
N[C@H]1CCCN(C(=O)CCC(F)(F)F)C1
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QPEPDMITIFIGTWNMGNAPPPKKITSWFLSKGQGKTRDDSADYIPHDIYVIGTQEDPLSEKEWLEILKHSLQEITSVTFKTVAIHTLWNIRIVVLAKPEHENRISHICTDNVKTGIANTLGNKGAVGVSFMFNGTSLGFVNSHLTSGSEKKLRRNQNYMNILRFLALGDKKLSPFNITHRFTHLFWFGDLNYRVDLPTWEAETIIQKIKQQQYADLLSHDQLLTERREQKVFLHFEEEEITFAPTYRFERLTRDKYAYTKQKATGMKYNLPSWCDRVLWKSYPLVHVVCQSYGSTSDIMTSDHSPVFATFEAGVTSQFV...
5RXS_2_k12
0
-3.7
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4182661
P06276
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][CH2][CH2][CH3]
CCCCC(=O)OCCO
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QELGNANFENFIGATEGFSEIAYQFTSHILTLGYAVMLAGLLYFILTIKNVDKKFQMSNILSAVVMVSAFLLLYAQAQNWTSSFTFNEEVGRYFLDPSGDLFNNGYRYLNWLIDVPMLLFQILFVVSLTTSKFSSVRNQFWFSGAMMIITGYIGQFYEVSNLTAFLVWGAISSAFFFHILWVMKKVINEGKEGISPAGQKILSNIWILFLISWTLYPGAYLMPYLTGVDGFLYSEDGVMARQLVYTIADVSSKVIYGVLLGNLAITLSKNKEL
6REZ_3_k12
0
-3.1
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117587709
334858
[CH2][Branch2][Ring1][#Branch2][C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH0][H]
NCCCC[C@@](N)(CC[C@](N)(CCCCN)C(=O)O)C(=O)O
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KNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTHEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGFKNIIIGAMTALITPFKNGKVDEQSY...
7KXH_5_k12
2
-6.7
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445184
Q91MA7
[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
PdGdAdTdLdCdLdGdHdHdAfVdPpNdGfTaLwVaKcTdIpTpDdDrQtIfEtVfTrNdAwTdEwLqVaQaSeSdSfTpGlKaIaCaNcNpPdHwRnIeLaDeGqIvDqCaTdLpIvDcAlLlLqGaDqPqHvCnDvVvFqQaNfEpTfWtDqLeFyVeEyReSpKnAhFdSgNqCaYfPaYaDaVePdDpYpAvSvLvRqSfLqVvAqSqSqGgTtLsEhFwIdTfEdGdFkTdWqTpGqVwTdQkNfGdGfSdNpAsCrKdRnGpPpGdStGhFhFrSpRfLwNiWdLtTfKgSdGpSqTaYqPdVkLgNkVdTkMd...
PGATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPE
6NHR_3_k12
0
-3
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s634
Q5R774
[C@@H1][Branch2][Ring1][N][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Ring1][O][H][H][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][=N][CH2][C@@H1][CH...
COc1cccc2[nH]c(C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)[C@H](O)CO)cc12
SdGaFaRdKfMdAaFdPdScGvKlVqElGlCfMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkViYkCfPfRlHcVnIlCpTdSpEvDcMqLqNpPpNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGdNpVdQtLwRrVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKeFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGnSiVwGtFwNdIdDdYdDgCyVtSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVSGFRKMAFPSGKVEGCM...
8DSU_2_k12
1
-7.7
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8117
Q8GQN9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4HMA_1_k12
0
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8200
D4QFE7
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4UZS_3_k12
0
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2800737
P18031
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7GSQ_1_k12
0
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s113
Q57664
[CH2][Branch2][Ring2][C][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH1][CH0][=CH0][Branch1][O][CH2][OH0][P@@][Branch1][C][OH1][Branch1][C][OH1][=OH0][CH2][NH0][Branch1][C][H][CH0]...
CC1=C(O)C(CN[C@@H](CCCNC(N)=[NH2+])C(=O)O)=C(COP(=O)(O)O)CN1
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KENLTQWEYLALNSELNIADGHARQALSPGQQKIVNELPVLWAESEQRPVQQIESEAHQAYFTLLGQHGYPAEPGRVLSCYSSSVSMEILARSLSASVDRVALVHPTFDNIADLLRGNGLDLVPVEEDALHGADLSAELLSSVGCVFVTTPNNPTGRVLAEERLRRLAEQCAEHGTVLALDTSFRGFDAAAHYDHYAVLQEAGCRWVVIEDTGKLWPTLDLKAGLLVFSEDIGLPVEKIYSDILLGVSPLILALIREFSRDAADGGLADLHAFILHNRSVVRRALAGVEGVSFPDPESRSSVERVAFAGRTGTEVWEELQ...
6C8T_1_k12
1
-9.7
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s213
P29274
[NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Branch1][=N][CH2][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][SH0][C@@H1][Ring1][#C][CH0][=Branch1][C][=OH0][OH0][H]
CC1=C(CCOP(=O)(O)O)S[C@H](C(=O)O)N1
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KFSKEQFDYSLYLVTDSGMIPEGKTLYGQVEAGLQNGVTLVQIREKDADTKFFIEEALQIKELCHAHNVPLIINDRIDVAMAIGADGIHVGQDDMPIPMIRKLVGMVIGWSVGFPEEVDELSKMGPVDYIGVGTLFPTLTKKNPKKAPMGTAGAIRVLDALERNNAHWCRTVGIGGLHPDNIERVLYQCVSSNGKRSLDGICVVSDIIASLDAAKSTKILRGLIDKTDYKFVNIGLSSLTTTDEIQSIISNTLKARPLVQHITNKVHQNFGANVTLALGSSPIMSEIQSEVNDLAAIPHATLLLNTGSVAPPEMLKAAIR...
3NM1_1_k12
1
-7.1
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174
P0AEX9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PIK_1_k12
0
-3.4
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s326
P11838
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8JNO_1_k12
1
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s759
Q9UBC3
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CC1=C(N)C=CNC1CN1CCc2cccc(N)c2C1
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5BZM_1_k12
2
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444205
A0A096P8D3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6FK6_3_k12
0
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90655273
Q9H930
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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5PX9_1_k12
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176
P12044
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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PNWELLSSLGEYKDINLESSNASNITYDLEKYKNLDEGTIVVRFNSKDSKIQSLLGISNSKTKNGYFNFYVTNSRVGFELRNQKNEGNTQNGTENLVHMYKDVALNDGDNTVALKIEKNKGYKLFLNGKMIKEVKDTNTKFLNNIENLDSAFIGKTNRYGQSNEYNFKGNIGFMNIYNEPLGDDYLLSKTGETKPNWELLSSLGEYKDINLESSNASNITYDLEKYKNLDEGTIVVRFNSKDSKIQSLLGISNSKTKNGYFNFYVTNSRVGFELRNQKNEGNTQNGTENLVHMYKDVALNDGDNTVALKIEKNKGYKLFL...
5FRA_3_k12
0
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679
Q460N5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QUU_1_k12
0
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s5
I6Y9J2
[NH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=OH0][C@@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][Branch2][CH1][=CH1][SH0][Ring1][Branch1][Branch1][C][H][C@@H1][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][Ring1][=Branch2]
O=C(O)[C@@H]1CC[C@H](NC(=O)[C@@H]2NCNc3sccc32)C1
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5SSK_1_k12
1
-7.4
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753
B8BBZ7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GSHMRRVRLSEVRTTLLHNAQTMERYYRQKGTFKTYDKNKLKQNKYFNVTLSKVSPDHFTLQADPNPTTNDGETCVVTLNDGGTIAASGTNQSCPGFD
5V23_1_k12
0
-3.3
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7LVP_1_k12
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77068226
P00918
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4PL3_1_k12
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s642
O14807
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1GJR_2_k12
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8117
173241
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6YUO_2_k12
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4369116
C7C422
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5AGP_1_k12
1
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6503
P18031
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NC(CO)(CO)CO
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7MNA_3_k12
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P30694
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5WJI_1_k12
0
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s692
Q8EJM6
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CC1=C(C(=O)NCCC2CCCCC2)C(C)NO1
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5RW5_2_k12
2
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445318
Q9Q0U6
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CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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3H1L_5_k12
2
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439357
P21836
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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5WHU_2_k12
0
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6503
O97776
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NC(CO)(CO)CO
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7E9L_5_k12
0
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445395
P29476
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3KOQ_2_k12
1
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s669
Q91WR5
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Cc1cccc(C[C@@H](NC(=O)C2C=C(C(C)(C)C)NN2C)C(=O)NCCN)c1
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APRSVDWREKGYVTPVKNQGQCGSCWAFSATGALEGQMFRKTGRLISLSEQNLVDCSGPQGNEGCNGGLMDYAFQYVQDNGGLDSEESYPYEATEESCKYNPKYSVANDAGFVDIPKQEKALMKAVATVGPISVAIDAGHESFLFYKEGIYFEPDCSSEDMDHGVLVVGYGFNKYWLVKNSWGEEWGMGGYVKMAKDRRNHCGIASAASYPTV
3HHA_1_k12
1
-7.4
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679
Q06187
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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GLGYGSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEES
6DI5_1_k12
0
-1.2
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s402
Q60053
[CH0][=CH1][CH1][=CH1][CH2][CH0][Ring1][=Branch1][=CH0][CH0][=Branch1][=N][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][=N][H][NH0][Branch1][C][H][CH1][Branch1][Branch1][CH2][CH2][CH2][CH3][NH0][Ring1][S][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][OH0][H]
CCCCC1NC2=C(N)NC3=CC=CCC3=C2N1CC(C)(C)O
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4R6A_4_k12
1
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753
Q9K3S8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5IEI_1_k12
0
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4369116
Q07523
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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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4D34_3_k12
2
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311
P26236
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3CGG_3_k12
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2CZ5_2_k12
0
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90263
Q50519
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCO
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4DN7_1_k12
0
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s383
P02945
[OH0][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH0][=CH1][SH0][NH1][NH0][Ring1][Branch1][H]
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5R5A_2_k12
0
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78225767
O88689
[OH0][=CH0][NH0][Branch1][C][CH3][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@][Branch1][C][CH3][Branch1][O][CH2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][Ring2][Ring1][Ring2]
CN1C(=O)C[C@@](C)(CCc2ccccc2)NC1N
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3WB4_2_k12
1
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753
P28907
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ESE_1_k12
0
-3.4
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444205
P04963
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5KIR_1_k12
0
-4.8
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132451822
O81862
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6FFH_3_k12
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444205
Q4FRH9
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8Q1M_2_k12
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174
Q8K3A2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5DMU_2_k12
0
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s726
P05979
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CCC1NC(N)NC(N)=C1OCC1(COc2ccccc2CCC(=O)O)COC1
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5SD3_3_k12
1
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284
P00734
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7F9S_1_k12
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4FEZ_3_k12
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Q9Y233
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2ZMF_1_k12
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s489
Q13164
[CH3][CH0][=CH1][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][Branch1][S][NH0][Branch1][C][H][C@@H1][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][=CH0][Ring1][S][NH0][Branch1][C][H][CH0][Ring2][Ring1][Branch1][=OH0]
Cc1cc2c([nH]c1=O)=C(NC1CCNCC1)NCC=2
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5A5Q_1_k12
1
-7.4
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5231521
P14061
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][Ring1][N]
NC(=O)C1=CC=CNC1
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DPLAKKQTVRLIKDLQVLCTRLRLSNFFTIDHFIQKLHTARKILVLTGAGVSTSLGIPDFRSSEGFYSKIKHLGLDDPQDVFNYNIFMHDPSVFYNIANMVLPPEKIYSPLHSFIKMLQMKGKLLRNYTQNIDNLESYAGISTDKLVQCHGSFATATCVTCHWNLPGERIFNKIRNLELPLCPYCYKKRREYFPERPPYILNSYGVLKPDITFFGEALPNKFHKSIREDILECDLLICIGTSLKVAPVSEIVNMVPSHVPQVLINRDPVKHAEFDLSLLGYCDDIAAMVAQKCGWTIPHKKWNDLKNKNFKCQEKDKGVY...
2HJH_1_k12
2
-5.4
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280
178838
[CH0][=Branch1][C][=OH0][=OH0]
O=C=O
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7F6E_4_k12
0
-2.3
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444205
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5EWJ_2_k12
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753
Q5U780
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3E16_1_k12
0
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174
O52547
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4FA3_3_k12
0
-2.9
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444205
Q9X248
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1INV_2_k12
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Q06862
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6F5S_1_k12
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753
Q7VD38
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1E6P_1_k12
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444205
P24941
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5BPQ_1_k12
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176
P26515
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3TX6_1_k12
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s486
P04629
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O=C1[NH2+]CNc2scc(-c3ccccc3)c21
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6DKG_2_k12
0
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446054
P60327
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NC(=O)N[C@@H](Cc1ccccc1)C(=O)O
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1UF8_1_k12
1
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174
P51449
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5MOL_1_k12
0
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64960
P00690
[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
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1WO2_3_k12
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753
P49330
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5W4M_2_k12
0
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s11
P42330
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3R6I_3_k12
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174
P54635
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7XUC_2_k12
0
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185698
Q66S17
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OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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5IDB_1_k12
0
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s836
Q3YYB6
[CH2][Branch2][Ring1][Branch1][NH0][CH2][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring1][#Branch2][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][H]
NC1=CCN(C[C@H](CO)OCP(=O)(O)O)C(O)N1
EdMkRfIkGfHkGfFkDdVkHwAfFwGaGdEaGdPdIaIaIeGlGrVdRgIhPhYdEgKtGyLtLdAdHlSeDsGnDhVqAfLlHqAqLqTlDrArLlLcGrArAlAvLpGhDgIcGcKvLvFpPpDcTvDdPdApFdKsGhAhDhSsRlEvLvLsRlEvAsWlRvRvIsQcAvKvGpYkTdLfGdNaVkDeVkTeIkIeAaQlAdPdKdMcLpPvHvIqPqQvMsRlVcFsIvAcEvDsLnGvChHdMsDvDsVyNhVyKyAyTdTyTpEcKlLdGdFcTrGsRvGrErGiIiAmCmEmAmVmAtLmLmIdKd
EMRIGHGFDVHAFGGEGPIIIGGVRIPYEKGLLAHSDGDVALHALTDALLGAAALGDIGKLFPDTDPAFKGADSRELLREAWRRIQAKGYTLGNVDVTIIAQAPKMLPHIPQMRVFIAEDLGCHMDDVNVKATTTEKLGFTGRGEGIACEAVALLIK
3EOR_1_k12
2
-5.2
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s647
P00327
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
PdVaPwGdHfPkIaAwAfIwAqTdPdVdGdVaGdAfLkAtIkViRkIiSgGtAdGpVaLqDvLlAvDqRvVfFwRaKaVpHpGdSgGcKgLlAvEnAdAdGaYqTdAkHtFwGtRfLgYdDpGpEpErMtVlDfEtVwIiAkLhVwFhRdAqPlRgSdFqTlArEhQtMmViEmFtTmCtHgGgGdPnVvVsVvGvRvVvLrRvLsMsLcDvNrGgChRdLhAdEaPfGlEvFsTlRvRsAsFcLvNvGpRvIaDwLpLqQlAsElAlIvGvEqMcIvHpAdRdTfEpSlAsYnRvTqAsVvScQsMnKvGpDlLvSvVv...
PVPGHPIAAIATPVGVGALAIVRISGAGVLDLADRVFRKVHGSGKLAEAAGYTAHFGRLYDGEEMVDEVIALVFRAPRSFTAEQMVEFTCHGGPVVVGRVLRLMLDNGCRLAEPGEFTRRAFLNGRIDLLQAEAIGEMIHARTESAYRTAVSQMKGDLSVRLGGLREQLIRSCALIELELDFSEEDVEFQSRDELTMQIETLRSEVNRLIDSYQHGRIVSEGVSTVIAGKPNAGKSTLLNTLLEECFIHDKTMFRLTDMKMAEADLILYLLDLGTERLDDELTEIRELKAAHPAAKFLTVANKLDRAANADALIRAIADG...
3GEE_2_k12
1
-8.1
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753
P0AES8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPFLQEAQVMKKL...
7AH3_3_k12
0
-3.5
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5733
P42330
[NH0][Branch1][C][CH3][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][Branch1][C][CH3][=CH0][Ring1][N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1]
Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1
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QCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSD
3R8H_1_k12
1
-8.4
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s388
Q39J72
[ClH0][CH1][NH0][Branch1][C][H][CH1][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][NH0][Branch1][C][H][CH1][Branch1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH3][NH0][Ring1][P][H]
CCNC1NC(Cl)NC(NC(C)C)N1
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ALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPLAFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSFLFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASNIFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWS
5PRC_4_k12
2
-5.7
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19893137
Q13526
[OH0][Branch1][N][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCOCC
LdPaPaGqWkEdKwAdMaSdRpSpSpGrRqViYwYiFaNgHvIlTqNrAdSiQdWrEdRdPdSdEaPdAqRkVfRkCkSfHkLaLfVdKaHaSqQqSaRpRqPqSqSaWvRvQhEgKgIhThRhThKlEvEvAsLlEvLvIlNvGvYvIvQvKcIcKvSvGvEvEdDhFqElSrLcAlSlQpFhSgDrCySvScAnKvAvRsGrDiLpGgAmFdSgRpGpQpMdQfKvPsFvEvDsAnSqFrArLdRpTaGqEdMwSgGrPwVtFqTgDsSrGgItHmIiImLhRtThEd
LPPGWEKAMSRSSGRVYYFNHITNASQWERPSEPARVRCSHLLVKHSQSRRPSSWRQEKITRTKEEALELINGYIQKIKSGEEDFESLASQFSDCSSAKARGDLGAFSRGQMQKPFEDASFALRTGEMSGPVFTDSGIHIILRTE
2XP5_2_k12
0
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176
P01857
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4W4O_6_k12
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445184
P03420
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5UDC_1_k12
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s70
Q6GKU0
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P29255
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P0C6T4
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753
P08799
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2BZ1_2_k12
0
-3.6
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176
P20248
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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CQEGPRNCRELLSQGATLSGWYHLCLPEGRALPVFCDMDTEGGGWLVFQRRQDGSVDFFRSWSSYRAGFGNQESEFWLGNENLHQLTLQGNWELRVELEDFNGNRTFAHYATFRLLGEVDHYQLALGKFSEGTAGDSLSLHSGRPFTTYDADHDSSNSNCAVIVHGAWWYASCYRSNLNGRYAVSEAAAHKYGIDWASGRGVGHPYRRVRMMLR
2J5Z_1_k12
0
-2.3
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124886
P00390
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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1DNC_2_k12
0
-4.8
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867
Q07889
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
KdDqFaDaLeIkIeRaNqAaYqLeSvEvKvDrSgVtYwDiIwGgIhVhGfDfRfItIaKdItEhAnKdIdEdGdTdVyKdDyEyIhDyAlKpGnNaLhVkSwPfGfFwVeDfAaHeTaHaMqDqKfSfFqTpSqTdGdEdRpLdPgKpFqWpSpRdPdYdTdRlDvAvAqIvEvDvGvLlKvYcYlKqNpAdTaHlEvEnIsKlRvHsVsIvEvHlAlHlMlQqVlLqHqGrThLaYeTyReTyHeVyDeVdDaSpVrAnKqTcKsAsVlEvAsVnLvEvAsKqEvEvLcKvDqLrIhDhIyQaVyVeAdFeApQsSqGe...
KDFDLIIRNAYLSEKDSVYDIGIVGDRIIKIEAKIEGTVKDEIDAKGNLVSPGFVDAHTHMDKSFTSTGERLPKFWSRPYTRDAAIEDGLKYYKNATHEEIKRHVIEHAHMQVLHGTLYTRTHVDVDSVAKTKAVEAVLEAKEELKDLIDIQVVAFAQSGFFVDLESESLIRKSLDMGCDLVGGVDPATRENNVEGSLDLCFKLAKEYDVDIDYHIHDIGTVGVYSINRLAQKTIENGYKGRVTTSAAWCFADAPSEWLDEAIPLYKDSGMKFVTCFSSTPPTMPVIKLLEAGINLGCASDNIRDFWVPFGNGDMVQGAL...
4CQD_1_k12
0
-4.7
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439709
Q92Z29
[C@@][Branch1][Ring2][CH2][OH0][H][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][P]
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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DLKLPRQKVELVAPPFVHAHEQATKQGPKIVEFKLTIEEKKVVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVETTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATKTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGKGHALKYDKVYYVGEQDMYVPRDEKGNFKSYDSPGEAFTDTEEMMKKLIPSHVVFNGKVGALTGKNALTANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFGNAPEVGLETWFIRGGSAGAAMYKFMQPGIYAYVTHNLIEAADLGATAHFKVEGKWN...
8RUR_2_k12
0
-3.9
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8117
Q7NDN8
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
EdRdIaSdEqQlGqLlYqAlMlRvDlVlQvVvAlRlLcAcLlFpHpGnDpPlEvKsAsKlEvLsTlNvEsAsSlAcLsLlSpDdDvSvTpEvWqAvKvFqAfKdPpGpKdKdTdNpLdNpDpDwQtYwIgVfIhNdAkSdVkGdIkSdEaSdYpVdAdTdPpEqKlEvAvAlIqKvIvAlNvEvKcMvAvKvGvDvKpKqGvAsMlEvEsLnRvLsAsGgVmGfVmMkEmNkQtYkLiMaPgLrKvQqTlRsNvAlLsAvDvAlQnKvLcLsDvKvKvQvYsYvEvAsNsLvAsLsKvGsArEvDvGrIiIdViDdSiEd...
ERISEQGLYAMRDVQVARLALFHGDPEKAKELTNEASALLSDDSTEWAKFAKPGKKTNLNDDQYIVINASVGISESYVATPEKEAAIKIANEKMAKGDKKGAMEELRLAGVGVMENQYLMPLKQTRNALADAQKLLDKKQYYEANLALKGAEDGIIVDSEALFVERISEQGLYAMRDVQVARLALFHGDPEKAKELTNEASALLSDDSTEWAKFAKPGKKTNLNDDQYIVINASVGISESYVATPEKEAAIKIANEKMAKGDKKGAMEELRLAGVGVMENQYLMPLKQTRNALADAQKLLDKKQYYEANLALKGAEDGII...
6UXT_1_k12
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