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
31899116
Q92Z29
[C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring1][C][CH2][CH2][NH0][Branch1][N][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][CH2][CH2][Ring1][Branch1][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
O=C(NCCC(c1ccccc1)c1ccccc1)N1CCCC1
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TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFL...
8QVG_1_k12
1
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122235215
A0A0F7KYQ8
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CC(=O)N1c2ccc(-c3ccco3)cc2[C@H](NC(=O)OC(C)C)C[C@@H]1C
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5EK9_1_k12
1
-7.8
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753
Q58663
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DOD_2_k12
0
-2.8
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176
A0A6M7H989
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MKRSAINDILGHTRQFFSQHDVHLPPFASFSPAQWQQLDTAAWEEVFDLKLGWDVTAFGRNNFAAHGLTLFTLRNGSAKGMPYVKCYAEKIMHVRDAQVTPMHFHWRKREDIINRGGGNLIVELWNADSNEQTADSDITVVIDGCRQKHTAGSQLRLSPGESICLPPGLYHSFWAEAGFGDVLVGEVSSVNDDDHDNHFLQPLLIDEDEPAQLVLCNEYMKRSAINDILGHTRQFFSQHDVHLPPFASFSPAQWQQLDTAAWEEVFDLKLGWDVTAFGRNNFAAHGLTLFTLRNGSAKGMPYVKCYAEKIMHVRDAQVTP...
3KMH_3_k12
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P9WNX1
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2W3W_1_k12
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284
P13053
[CH1][=Branch1][C][=OH0][OH0][H]
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7C7W_1_k12
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445184
Q5YD59
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1DNU_1_k12
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s546
O34453
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CC1=CC(COC[C@H]2C[C@H](OCC3C=C(C)C=C(N)N3)CN2)NC(N)=C1
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4UGF_1_k12
1
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78386
P95468
[CH2][Branch1][Branch2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
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2AY8_1_k12
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s789
O59826
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MEFRSLGRSGLSVSEIVYGNLLDDTPDEVVLSSIRAALDAGVTTFDTADVYGMFRSESLLGRALAGTPREELVLCTKVGMPTGFGPNGRGLSRKHVMESVDGSLRRLRVDHIDVYTAHRYDPATPLEELMWTFSDLVRAGKILYVGMSEWPVERIAEAAGIGARLGVPVICHMPRYSMLWRAPEAEVIPACRDLGIGQICYFTLEQGVLTGKYAPMRRWLDDDKVLGRVERLRPLAEEAGLTTAQLALAWVLQNPGVSGAVIGSFNAEQVLANAESAGVRLETDLLVRIDEVLGDSVVH
6OVX_2_k12
1
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8189
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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7QMW_3_k12
0
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64689
P00157
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MdSaLqQwVfNdLdLpNnNdTiFfArNhPqFeMeNaAdAaGpVfMqCaTaTdTpEvEsLvVvAlMrTlEpSfApSgGrSeLyVeShKhSaCaTePqAaLaRdEqGfNdPdTpPpRaYkQdAaLdPpLfGfSiIwNgSrMrGrLrPgNhNhGhFlDvFvYvLlAcYcAlAqEpQnHdDdYvGvKrKhPaLyFeLySeMySdGyLpSdMlRvErNlVlEvMsClKlRvLsAqAvVsAcTvEpKrGvVhIaLyEeLyNeLaDpFlDvArMgRlQvCsLlTvAsVsSvEvVrYhPvHaSaFhGaVyKeMaPaPfYdFdDdFlAv...
MSLQVNLLNNTFANPFMNAAGVMCTTTEELVAMTESASGSLVSKSCTPALREGNPTPRYQALPLGSINSMGLPNNGFDFYLAYAAEQHDYGKKPLFLSMSGLSMRENVEMCKRLAAVATEKGVILELNLDFDAMRQCLTAVSEVYPHSFGVKMPPYFDFAHFDAAAEILNEFPKVQFITCINSIGNGLVIDAETESVVIKPKQGFGGLGGRYVLPTALANINAFYRRCPGKLIFGCGGVYTGEDAFLHVLAGASMVQVGTALQEEGPSIFERLTSELLGVMAKKRYQTLDEFRGKVRTL
3GYE_1_k12
1
-10.3
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7148
P34913
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][=CH1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2]
CCC(=O)c1ccccc1
LdDvLlTvGlYvLcDvRqIlNvYhRdGdAdTlDaPlTdLqDvVvLqRlDsLvVlSlAsHlTqGaArIaAkFeEwNlLlDqPlLqMlGvVhPaVdDqDdLlSdAqEvAvLlAcDvKvLvVgDvRqRvRaGhGyYaCqYsEsHsNqGsLnIvGqYvVnLsAvEvLsGaYkRdVkRfRkLwAwGwRfVfVqWwLpAhPdPpDpAdPdTgPgAdQrTqHhTiVwLiAwViTdFhPpGpCdQpGaPtYwLiVaDtVsGgFlGaGqMdThPaTsAgPiLhRgLpEdTaGdTdVwQaQdTgAlLeEwPiYkRgLwDhDdRdGdDqGw...
LDLTGYLDRINYRGATDPTLDVLRDLVSAHTGAIAFENLDPLMGVPVDDLSAEALADKLVDRRRGGYCYEHNGLIGYVLAELGYRVRRLAGRVVWLAPPDAPTPAQTHTVLAVTFPGCQGPYLVDVGFGGMTPTAPLRLETGTVQQTALEPYRLDDRGDGLVLQAMVRDEWQALYEFSTLTRPQVDLRVGSWFVSTHPTSHFVTGLMAATVADDARWNLMGRNLAIHRRGGTEKILLEDAAAVVDTLGDRFGINVADVGERGRLEARIDKVCF
4B55_1_k12
2
-6.2
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446996
Q29422
[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
KdCaGaPwPdPdPdIaDpNqGkDdIwTpSdFdPtLdSgVdYdAdPfApSdSkVtEfYmQdCgQpNdLlYwQdLwEdGdNgKrRmIwTtCcRdNvGhQdWiSdEdPhPtKhCtLfHdPkCaVkIqSaRlEvIvMcEvNpYlNqIwAaLaRdWpTdAdKdQrKiLdYiSgRhTaGqEgSkVgEaFtVdCgKhRpGdYwRdLfSpSdRdSpHdTpLrRiTwTgCdWtDrGhKdLiEdYhPtThCtAdKdRd
KCGPPPPIDNGDITSFPLSVYAPASSVEYQCQNLYQLEGNKRITCRNGQWSEPPKCLHPCVISREIMENYNIALRWTAKQKLYSRTGESVEFVCKRGYRLSSRSHTLRTTCWDGKLEYPTCAKR
4ONT_4_k12
0
-3.9
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8117
O00308
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MNTPKEEFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLACTLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKI...
4CLY_1_k12
0
-4
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31289
P84751
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH1][=OH0]
CCCCCCCCC=O
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2DWE_3_k12
0
-3.9
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s689
Q6DPI6
[C@H1][Branch1][=Branch2][OH0][C@@H1][Branch1][Ring1][CH2][CH3][CH2][CH3][CH2][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch2][Ring1][Ring1][NH0][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring1][#Branch2][C@H1][Ring2][Ring1][#Branch2][NH0][Branch1][=Bra...
CCC(CC)O[C@H]1C[C@H](C(=O)O)C[C@H](N2C=C(CO)NN2)[C@H]1NC(C)=O
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SVKLAGNSSLCPVSGWAIYSKDNSVRIGSKGDVFVIREPFISCSPLECRTFFLTQGALLNDKHSNGTIKDRSPYRTLMSCPIGEVPSPYNSRFESVAWSASACHDGINWLTIGISGPDNGAVAVLKYNGIITDTIKSWRNNILRTQESECACVNGSCFTVMTDGPSNGQASYKIFRIEKGKIVKSVEMNAPNYHYEECSCYPDSSEITCVCRDNWHGSNRPWVSFNQNLEYQIGYICSGIFGDNPRPNDKTGSCGPVSSNGANGVKGFSFKYGNGVWIGRTKSISSRNGFEMIWDPNGWTGTDNNFSIKQDIVGINEWSG...
6HP0_2_k12
1
-8.5
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5288834
Q8IU60
[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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5SX3_1_k12
0
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444205
P9WIL5
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6AWP_1_k12
0
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81462
Q9X248
[C@@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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AGRLQGKVALVTGAGCIGPGWGNGRAIAVRFAEEGAHVIAVDRDLASMDATLELVRAAGGSVTPCLCDVTDSASVERLVADSVARCGRVDILVNNVGAPSPGGPVALDEAQWAMQLELNLTTAFLMCKYVLPVMEQQGGGAIVNIASTSGIRWTGAAQVGYAAAKAGMIQMGRVVAVEYAAKNVRVNSVVPGLLHTPMVDTKIAHNGGDVELLLRKRQARIPMPFMGDGRDTANAALFLASDEARFVTGTEIVVDGGMSARCD
5JC8_2_k12
0
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753
P08997
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVLDTVPLTEDTQYKVEAVLLPNFGKAAFQSRGLPYTMSDTLGPGAALCYSVAVINLPEIMIVWEAYRLETELLFAPQMASSGYQRANGTLAGIEGTQLYFWACGGGPLDVIGINPDPERLKVNEALEGPGNSDVASLQALRKQVNAANFPVELWVADPTKNDNTRYFGRVVGGGVTPPVVSYGNQSTTPLIDENGVGILCTFGSVYLTSADMVGMTGLPGLPTLSADYSNQRTVQAGYGRFFRVHCRQRRIVEVLDTVPLTEDTQYKVEAVLLPNFGKAATTGNFQSRGLPYTMSDTLGPGAALCYSVAVINLPEIPDA...
4PCH_1_k12
0
-3.8
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135
Q07817
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][N]
O=C(O)c1ccc(O)cc1
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MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLDLAASDVSTLYRLLLKAYREG...
1PXA_1_k12
2
-6.7
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5N3I_1_k12
0
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753
P15460
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8SFK_1_k12
0
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s544
Q5HII6
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7WPI_3_k12
1
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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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6ZAX_3_k12
0
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3776
Q8K183
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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1NW4_1_k12
0
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137088
Q9K5E4
[CH1][Branch1][Ring1][OH0][H][=CH1][OH0][H]
OC=CO
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8JZI_3_k12
0
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s421
P29274
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NC(=[NH2+])NC(=O)C1=C(N)NC(N2CCCCCC2)=C(Cl)N1
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6JYP_1_k12
1
-9.1
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8172
P00760
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SRLEQYEIHIERTAAGLGLSIAGGKGSTPFKGDDDGIFISRVTEAGPADLAGLKVGDKVIKVNGIVVVDADHYQAVQVLKACGAVLVLVVQREVTLPSFETAL
5WOU_1_k12
0
-2.9
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445184
Q8DIF8
[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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5VAA_5_k12
0
-3.2
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3440
P02945
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TKRFYVKDHRNKAMINLHIQKDNPKIVHAFDMEDLGDKAVYCRCWRSKKFPFCDGAHTKHNEETGDNVGPLIIKK
6DE9_1_k12
0
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311
Q5SLP1
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3IE1_1_k12
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86280446
P0AEK6
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4QY3_1_k12
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5232593
Q8P8J2
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHQISHSWTGNLVTNKTWDHFWLNEGHTVY...
6ENB_1_k12
0
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174
P19491
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5JEI_1_k12
0
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5288834
P15121
[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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5L7E_3_k12
0
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s158
Q7N562
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3NHF_2_k12
1
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47176186
P31947
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Cc1ccc(S(=O)(=O)N2CCC(N(C)C)CC2)cc1
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7NM3_1_k12
2
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s597
Q58122
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8PF3_1_k12
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753
Q9KEI9
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OCC(O)CO
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3G00_1_k12
0
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64689
P42556
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4RK6_1_k12
2
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s315
P0AEE8
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4GON_1_k12
1
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s778
P48736
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C[C@@H]1N[C@H](N)Nc2c1cc(C1=CNNC1)c(=O)n2C1CCCC1
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4FA6_1_k12
1
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444205
Q0P8H3
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6CV7_2_k12
0
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78631
P00636
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CCOc1ccc(CC(=O)O)cc1
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6T8T_2_k12
0
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174
O26232
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8PI2_2_k12
0
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6572510
B1JQ60
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P80043
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174
P04440
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7T6I_3_k12
0
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679
P25321
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6GBT_2_k12
0
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174
Q9H9B1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5R68_1_k12
0
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P11838
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444205
P03377
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][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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APPKTTVRWCTISSAEEKKCNSLKDHMQQERVTLSCVQKATYLDCIKAISNNEADAISLDGGQVFEAGLAPYKLKPIAAEVYERSGGSTTSYYAVAVVKKGTDFMIKDLRGKTSCHTGLGRSAGWNIPIGTLIHREDIEWEGIESGISEQAVAKFFSASCVPGATIEQKLCRQCKGDAKTKCLRNGPYSGYSGAFQCLKDGKGDVAFVKHTTVQENAPEEKDEYELLCLDGSRQPVDSYKTCNWARVAAHAVVARDDSKIDDIWSFLGMQAYSLGVDTTSDFHLFGPPGKKDPVLKDLLFKDSAIMLKRVPELMDSQLYL...
1DOT_1_k12
0
-4
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14257
P02945
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GAG_5_k12
0
-3.6
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14080393
O31535
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO)c1[nH]c(=O)[nH]c(=O)c1N2
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SHMAISHVQLFSVPVSDQEKAKDFYVETVGFDLLADQPGVHGRWLQVAPKGADTSLVLVDWFPTMPPGSLRGLLLRTDDVDADCARLQERGVAVDGPKNTPWGRQAMFSDPDGNVIGLNQPSHMAISHVQLFSVPVSDQEKAKDFYVETVGFDLLADQPGVHGRWLQVAPKGADTSLVLVDWFPTMPPGSLRGLLLRTDDVDADCARLQERGVAVDGPKNTPWGRQAMFSDPDGNVIGLNQP
5UMX_1_k12
1
-8.2
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444205
P55245
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][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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4KQZ_1_k12
0
-3.8
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8117
P48281
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GSPIKSRKGDVLHMHYTGKLEDGTEFDSSLPQNQPFVFSLGTGQVIKGWDQGLLGMCEGEKRKLVIPSELGYGERGAPPKIPGGATLVFEVELLKIERRT
2PBC_1_k12
0
-3
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s185
Q1JUP4
[NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][NH0][CH0][Ring1][=Branch1][=CH1][CH1][=CH1][CH2][Ring1][=Branch1][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][Branch2]
O=C(NS(=O)(=O)Cc1ccc(Br)c(F)c1)C1=CNN2CC=CC=C12
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SS1_1_k12
1
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O14757
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6CNW_1_k12
0
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s405
O00391
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6LQ4_3_k12
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P0AEX9
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s690
Q9GK12
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O59128
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17472
O81395
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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MKKHIIIKTIPKKEEIISRDLCDCIYYYDNSVICKPIGPSKVYVSTSLENLEKCLQLHYFKKLVKNIEIFDEVHNSKPNCDKCLIVEIGGVYFVRRV
1RKI_1_k12
0
-3.5
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s589
P43496
[CH0][=Branch1][#C][=CH1][CH1][=CH1][CH0][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH3][Branch1][C][CH3][CH1][=CH1][C@@H1][C@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][CH2][C@H1][Ring1][Branch2][CH3]
CC(C=C[C@H]1[C@H](C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
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ASFTKHICAICGDRSSGKHYGVYSCEGCKGFFKRTVRKDLTYTCRDNKDCLIDKRQRNRCQYCRYQKCLAMGMKREAVQEERQRGSSANEDMPVERILEAELAVEPKTETYEANMGLNPSSPNDPVTNICQAADKQLFTLVEWAKRIPHFSELPLDDQVILLRAGWNELLIASFSHRSIAVKDGILLATGLHVHRNSAHSAGVGAIFDRVLTELVSKMRDMQMDKTELGCLRAIVLFNPDSKGLSNPAEVEALREKVYASLEAYCKHKYPEQPGRFAKLLLRLPALRSIGLKCLEHLFFFKLIGDTPIDTFLMEMLE
4NQA_1_k12
1
-10.4
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445318
Q05769
[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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3MDL_4_k12
0
-4.5
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77775
Q9KTK0
[CH2][Branch1][Ring1][CH1][=OH0][SH0][H]
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1KA1_1_k12
0
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s44
A0A0E4AFG7
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KTRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKYETTKLDSWTRGKVALVGDAAHAMAPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAWE...
3ALM_2_k12
1
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s737
P22734
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2BZ0_1_k12
1
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O88273
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1VR5_4_k12
0
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33032
O00560
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7FSX_4_k12
0
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s675
P80385
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CN[C@@H]1CCO[C@](C)(n2c3ccccc3c3c4c(c5c(c32)N=C2CC=CC=C25)C(=O)NC4)[C@@H]1OC
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5T5T_3_k12
1
-10.1
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753
P62943
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKITSSNFATIATSENFAKLSVLPKNHREPIKGLFKSAVEQFSSARDFFKNENYSKELAEKFNKEAVNEAVEKLQKAIDLAEKQGIQF
8HNS_1_k12
0
-2.4
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5280567
Q6NSR8
[CH3][CH0][=CH1][CH0][=Branch1][C][=OH0][OH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][=N][Ring1][Branch2]
Cc1cc(=O)oc2cc(O)ccc12
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QIDALRTLIRLGSLHTPMVVRTAATLRLVDHILAGARTVKALAARTDTRPEALLRLIRHLVAIGLLEEDAPGEFVPTEVGELLADDHPAAQRAWHDLTQAVARADISFTRLPDAIRTGRPTYESIYGKPFYEDLAGRPDLRASFDSLLACDQDVAFDAPAAAYDWTNVRHVLDVGGGKGGFAAAIARRAPHVSATVLEMAGTVDTARSYLKDEGLSDRVDVVEGDFFEPLPRKADAIILSFVLLNWPDHDAVRILTRCAEALEPGGRILIHERDDLHENSFNEQFTELDLRMLVFLGGALRTREKWDGLAASAGLVVEEV...
5JR3_2_k12
2
-6.8
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679
O96017
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7G12_2_k12
0
-1.7
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s137
Q9Z148
[NH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][CH0][=CH0][Branch1][Branch1][NH0][Ring1][=Branch1][H][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][CH0][Ring1][#Branch2][=OH0][Branch1][C][H][C@H1][Branch2][Ring1][C][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branc...
CSCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C1Nc2ccccc2N1
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RTEKIICRDVARGYENVPIPCVNGVDGEPCPEDYKYISENCETSTMNIDRNITHLQHCTCVDDCSSSNCLCGQLSIRCWYDKDGRLLQEFNKIEPPLIFECNQACSCWRNCKNRVVQSGIKVRLQLYRTAKMGWGVRALQTIPQGTFICEYVGELISDAEADVREDDSYLFDLDNGEVYCIDARYYGNISRFINHLCDPNIIPVRVFMLHQDLRFPRIAFFSSRDIRTGEELGFDYGDRFWDIKSKYFTCQCGSEKCKHSAEAIALEQSRLARL
7XUA_1_k12
1
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s529
P41835
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3VBL_3_k12
1
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92337
Q9I685
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C[C@@H](C(=O)O)c1ccc(-c2ccccc2)c(F)c1
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3R94_1_k12
1
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176
P16083
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4AX1_1_k12
0
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6503
P01909
[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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3X2G_2_k12
0
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447053
Q15116
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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7CU5_2_k12
2
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P0DOX7
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679
P02768
[OH0][=S@@][Branch1][C][CH3][CH3]
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3KFS_1_k12
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s1023
P00388
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3T6D_9_k12
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23844017
P02211
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C=C(Oc1cccc(C(=O)O)c1)C(=O)O
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7AHR_1_k12
1
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