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
s1035
Q9H2K2
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
CN1CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(N)N2
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ASSQAWQPGVAMPNLYKMQRMLLEKCDLQNYGDSATLPKGIMMNVAKYTQLCQYLNTLTLAVPYNMRVIHFGAGSDKGVAPGTAVLRQWLPTGTLLVDSDLNDFVSDADSTLIGDCATVHTANKWDLIISDMYDPKTKNVTKENDSKEGFFTYICGFIQQKLALGGSVAIKITEHSWNADLYKLMGHFAWWTAFVTNVNASSSEAFLIGCNYLGKPREQIDGYVMHANYIFWRNTNPIQLSSYSLFDMSKFPLKLRGTAVMSLKEGQINDMILSLLSKGRLIIRENNRVVISSDVLVNN
7JIB_5_k12
1
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70931
Q6DAJ6
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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GAHWGYSGSIGPEHWGDLSPEYLMCKIGKNQSPIDINSADAVKACLAPVSVYYVSDAKYVVNNGHTIKVVMGGRGYVVVDGKRFYLKQFHFHAPSEHTVNGKHYPFEAHFVHLDKNGNITVLGVFFKVGKENPELEKVWRVMPEEPGQKRHLTARIDPEKLLPENRDYYRYSGSLTTPPCSEGVRWIVFKEPVEMSREQLEKFRKVMGFDNNRPVQPLNARKVMK
4COQ_2_k12
0
-3.7
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123223
307168
[CH2][Branch1][Ring2][OH0][CH2][CH3][CH2][OH0][CH3]
CCOCCOC
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DQFRAIIESPEGAGHVGYQYRRNTGSTMRMVSDVLDERVSLWDFHCDPSGNVIQPGPNVDSRQYLQAAIDYVSSNGGGTITIPAGYTWYLGSYGVGGIAGHSGIIQLRSNVNLNIEGRIHLSPFFDLKPFQVFVGFDNGDPASSGNLENCHIYGHGVVDFGGYEFGASSQLRNGVAFGRSYNCSVTGITFQNGDVTWAITLGWNGYGSNCYVRKCRFINLVNSSVNADHSTVYVNCPYSGVESCYFSMSSSFARNIACSVELHQHDTFYRGSTVNGYCRGAYVVMHAAEAAGAGSYAYNMQVENNIAVIYGQFVILGSDV...
2VJI_1_k12
0
-2.4
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177
P10539
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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4FTG_2_k12
0
-1.9
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s831
P43235
[CH2][NH0][Branch1][C][H][CH0][=CH0][Branch1][#C][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][NH0][Branch1][C][H][CH1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Ring2][Ring1][=Branch1][NH0][Ring2][Ring1][#Branch2][C@@H1][CH2][CH2][CH2][CH2][Ring1][Branch...
COc1ccccc1NC1=C2NCN(C3CCCC3)C2NC(CN)N1
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1U9W_1_k12
2
-6.7
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753
P11172
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7O0N_1_k12
0
-3.3
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4369116
P29476
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3DQR_2_k12
1
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4369325
P0AEX9
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O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
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ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPAGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFH
3ONB_3_k12
1
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753
Q05320
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8F87_4_k12
0
-2.6
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8200
P30214
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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SQPFIYEAHAARVVFGAGSSSQVAAEVERLGAKRALVLCTPNQQAEAERIADLLGPLSAGVYAGAVMHVPIESARDATARAREAGADCAVAVGGGSTTGLGKAIALETGMPIVAIPTTYAGSEVTPVYGLTEAGTKRTGRDPRVLPRTVIYDPALTVGLPRGLSVTSALNAIAHAAEGLYARDANPVMSLMAEEGIRALAAGIPAVFNDPADLDARSQCLYGAWLCGTVLGGVGMALHHKLCHTLGGSFNLPHAETHTIVLPHALAYNAAAVPEAMARIRRATGAGEQSAAATLFDLAQRHGAPVALRDIGMREEDLDRA...
3JZD_4_k12
0
-3.5
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753
Q3UZZ6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LDVFRRELVDVEGIPLFWSIAEHWSQVESFEARPDDILISTYPKSGTTWVSEILDLIYNNGDAEKCKRDAIYKRVPFMELIIPGITNGVEMLNNMPSPRIVKTHLPVQLLPSSFWKNDCKIIYVARNAKDVVVSYYYFYQMAKIHPEPGTWEEFLEKFMAGQVSFGPWYDHVKSWWEKRKEYRILYLFYEDMKENPKCEIQKILKFLEKDIPEEILNKILYHSSFSVMKENPSANYTTMMKEEMDHSVSPFMRKGISGDWKNQFTVAQYEKFEEDYVKKMEDSTLKFRS
2ZVP_2_k12
0
-3
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11040833
P12581
[CH2][C@H1][Branch1][Ring1][OH0][H][C@H1][OH0][CH2][C@H1][Branch1][=Branch1][C@@H1][Ring1][Branch1][OH0][H][OH0][Ring1][N]
O[C@@H]1[C@@H]2OC[C@H]1OC[C@@H]2O
KdKqPfNaVeLeIeLaLeFaDaDqMaRfFaDqTqFeSvYcRnNvGhPdVfSdTqPvNqIvDnAvLlAqNqEqGfTaRwFaDsQqAeMfTfSqTaGlLaSpSqPqSrRlAlAlMlFfTqGlRaWhGcHvKvTqGvLrDqDeNfVaGqLaYaHpSdRpLhSfEaLgSpLvSlErGlSgVvIlKlRlAlTvSvIvGfYaDaVeSeYeVfGeKdWpHsLgGwAaQcGnPsAvLsRsGpAhNnFdMpWyGyHdDrKnDpEdEdRtNpGdRhPrFdTyPpYvQvTlQlKvNlVlAvRcMlNvAvGvEdRaDdKpNpGrEaKrHqDq...
KKPNVLILLFDDMRFDTFSYRNGPVSTPNIDALANEGTRFDQAMTSTGLSSPSRAAMFTGRWGHKTGLDDNVGLYHSRLSELSLSEGSVIKRATSIGYDVSYVGKWHLGAQGPALRGANFMWGHDKDEERNGRPFTPYQTQKNVARMNAGERDKNGEKHDYYKTLPGTYADTVTAKEVNEGKLMLQNAAKSDKPFFGIVSFEQPHPPYRVPEPYASMYDYKDIKLPKNFGIKRKHKPMAQDDIWWPWHDVSHMSETDWRKAHSFYYGAIAMIDHAVGELINTAKEEGLYDDLHIILVGDQGSMLGEHNLYDKGPYAYDEL...
6PT9_4_k12
2
-5.6
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753
O95271
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4LRT_1_k12
0
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s568
Q3Z3L4
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Branch1][#Branch2][SH0][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH0][Branch1][Branch2][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][=CH1][NH0][Branch1][C][H][CH1][Ring2][Ring1][Ring1][CH1][=CH1][Ring2][Ring1][=Branch2]
CCOC(=O)C1=CNC2C=CC(OC)=CC2=C1SCCCN
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5G1Z_2_k12
2
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s639
P58380
[C@@H1][Branch2][Ring1][=C][NH0][C@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]...
NC1=C2NCN([C@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@H]2NCN1
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SMRTGMLMEGKKGVIIGVANDKSLAWGIAKAVCAQGAEVALTYLSETFKKRVDPLAESLGVKLTVPCDVSDAESVDNMFKVLAEEWGSLDFVVHAVAFSDKNELKGRYVDTSLGNFLTSMHISCYSFTYIASKAEPLMTNGGSILTLSYYGAEKVVPHYNVMGVCKAALEASVKYLAVDLGKQQIRVNAISAGPVRTLASSGISDFHYILTWNKYNSPLRRNTTLDDVGGAALYLLSDLGRGTTGETVHVDCGYHVVGMKSV
3K31_1_k12
2
-6.6
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131707598
P01556
[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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AAPGKPTIAWGNTKFAIVEVDQAATAYNNLVKVKNAADVSVSWNLWNGDAGTTAKILLNGKEAWSGPSTGSSGTANFKVNKGGRYQMQVALCNADGCTASDATEIVVADTDGSHLPPLKESLLEKNKPYKQNSGKVVGSYFVEAGVYGRNFTVDKIPAQNLTHLLYGFIPICGGNGINDSLKEIEGSFQALQRSCQGREDFKISIHDPFAALQKAQKGVTAWDDPYKGNFGQLMALKQAHPDLKILPSIGGWTLSDPFFFMGDKVKRDRFVGSVKEFLQTWKFFDGVDIDWEFPGGKGANPNLGSPQDGETYVLLMKELR...
1X6N_1_k12
2
-5.6
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSvEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgAaGpNhVdQtLwRrVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPqGlQaTkFwSkVwLfAfCdYaNnGrSgPtSdGdViYgQmCwAgMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBP_1_k12
0
-1.8
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753
P55915
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8GBQ_1_k12
0
-3.3
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445528
P42556
[CH2][SH0][SH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][Branch2][OH0][H]
O[C@@H]1CSSC[C@H]1O
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3HVI_1_k12
0
-3
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s628
P01861
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CCOCC1NC2=C(N)NC3=CC=CCC3=C2N1CC(C)(C)O
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3W3N_5_k12
1
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90820720
Q9XF88
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GLQRFRECELIHGRWAMLATLGALTVEGLTGITWQDAGKVELIEGSSYLGQPLPFSMTTLIWIEVLVIGYIEFQRNAELDTEKRLYPGGTFDPLGLASDPEKKPILQLAEIKHARLAMVGFLGFAVQAAVTGKGPLNNWVTHLSDPLHTTILDRFL
3PL9_4_k12
1
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445184
Q16658
[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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4NEH_3_k12
0
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s687
Q60151
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6N7F_1_k12
1
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Q9H999
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1MFI_1_k12
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5HAR_1_k12
0
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s507
P29475
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CC1=C2CC=C(c3ccc(OCC4C=CC=CN4)c(CN)c3)C=C2NC(N)=C1
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6PO9_2_k12
1
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444655
Q6P8J2
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NC(=[NH2+])c1ccccc1
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6SVG_1_k12
2
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s756
P03952
[CH0][Branch2][Ring1][P][CH0][Branch2][Ring1][N][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Ring1][O][CH3][=OH0][=CH1][NH0][Branch2][Ring1][Branch1][CH2][CH0][=CH1][CH1][=CH0][Branch1][#Branch2][CH2][NH0][CH2][CH1][=CH1][NH0][Ring1]...
CC1=CC(N)NC(C)=C1CNC(=O)C1=CN(Cc2ccc(CN3CC=CN3)cc2)NC1
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IVGGTESSWGEWPWQVSLQVKLTAQRHLCGGSLIGHQWVLTAAHCFDGLPLQDVWRIYSGILELSDITKDTPFSQIKEIIIHQNYKVSEGNHDIALIKLQAPLEYTEFQKPISLPSKGDTSTIYTNCWVTGWGFSKEKGEIQNILQKVNIPLVTNEECQKRYQDYKITQRMVCAGYKEGGKDACKGDSGGPLVCKHNGMWRLVGITSWGEGCARREQPGVYTKVAEYMDWILEKTQSSD
6O1S_1_k12
1
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444205
P19821
[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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DFFRDEAERIMRDSPVIDGHNDLPWQLLDMFNNRLQDERANLTTLAGTHTNIPKLRAGFVGGQFWSVYTPCDTQNKDAVRRTLEQMDVVHRMCRMYPETFLYVTSSAGIRQAFREGKVASLIGVEGGHSIDSSLGVLRALYQLGMRYLTLTHSCNTPWADNWLVDTGDSEPQSQGLSPFGQRVVKELNRLGVLIDLAHVSVATMKATLQLSRAPVIFSHSSAYSVCASRRNVPDDVLRLVKQTDSLVMVNFYNNYISCTNKANLSQVADHLDHIKEVAGARAVGFGGDFDGVPRVPEGLEDVSKYPDLIAELLRRNWTEA...
1ITQ_1_k12
0
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2724170
Q93F76
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][OH0][H]
N[C@H](CCO)C(=O)O
EdEvNdIdFdVdMdTdKdEdRdApEdTpQpDpIpRdAaLfKeIeAeIeLeNdLaMePpTpKrQvEvTvEvAvQlLvLvRvLlIlGvNlTdPpLgQhLyDdVyHqLyLeHyMdEpScSvFrYyKdTyFcRvDvIpElNvEaKaFgDlGeLyIeIyTeGdAhPpVcEvTvLdSdFlEvEpVpDpYcWsEvErLvKlRvIvMlEvYsSlKlTpNrVyTqSfTyLeHyIeCaWvGrAlQqAsGnLcYcHsHpYpGvVfQhKkYaPfLaKpEaKwMlFfGaVkFfEkHkEaVfRdEdQpHpVqKlLlLcQpGpFpDdErLiFaFi...
EENIFVMTKERAETQDIRALKIAILNLMPTKQETEAQLLRLIGNTPLQLDVHLLHMESSFYKTFRDIENEKFDGLIITGAPVETLSFEEVDYWEELKRIMEYSKTNVTSTLHICWGAQAGLYHHYGVQKYPLKEKMFGVFEHEVREQHVKLLQGFDELFFAVHSRHTEVRESDIREVKELTLLANSEEAGVHLVIGQEGRQVFALGHSEYSCDTLKQEYERDRDKGLNIDVPKNYFKHDNPNEKPLVRWRSHGNLLFSNWLNYYVYQE
2VDJ_1_k12
0
-4.4
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53301863
P29274
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444205
P22734
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5288834
P24941
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4WF9_1_k12
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6O1J_1_k12
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s178
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4R68_2_k12
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1YHC_2_k12
0
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8200
P09152
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7LA6_3_k12
0
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311
Q8SXQ7
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2F2L_4_k12
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P39900
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3WAY_2_k12
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445184
P29460
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1F42_2_k12
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s504
P00749
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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5YNN_1_k12
1
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440917
P33642
[C@@H1][Branch1][=Branch1][CH0][Branch1][C][CH3][=CH2][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH2][Ring1][#Branch2]
C=C(C)[C@H]1CC=C(C)CC1
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7SJH_2_k12
2
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70789772
P9WPD3
[CH0][=Branch1][C][=OH0][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CCCCCCCCC(=O)OC[C@@H](O)CO
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ENSFIVKNTMIFSFLIQIITLIIGIFAQFIKVPRHKYILKDALLLENIVQFIEAIFYLWFIYFYKENVDKIDIAKYRYYDWFLTTPTMILSVIIYFHYNNSSKKIYYNMITFFKQDFRKILELWFYNFNMLIIGYLQEINIISILLSTLIGFYFFGLLFYKMFKYYVVQNKKNYLLFFLMFFIWGLYGIAALFNYKFKNAFYNILDIFSKNFFGLFLAYLVFTG
6JO0_4_k12
2
-5.6
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s648
P42336
[NH0][Branch1][C][H][CH1][=CH0][Branch2][Ring1][=N][CH0][=CH1][CH1][=CH0][Branch2][Ring1][C][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][C@@H1][Branch1][C][CH3][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#C][NH0][Branch1][C][H][CH0][Branch1][P][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1...
C[C@@H](CN(C)C)S(=O)(=O)c1ccc(C2=CNC(N)=C(C(=O)Nc3ccccc3)N2)cc1
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PPRPSSGELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKKTEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSRRITKSLWVINSALRIKILC...
5UL1_1_k12
1
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s129
P9WNX1
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6DDP_1_k12
1
-11.2
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174
P9WFX9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MTFVESMQRRAVLAQKRLVLPEACEQRTLEAARLIVFRNIAAKVFLVGCERDIKNTADRCGIDLTDMVVIDPSVSKHRDQFAERYFQKRKHKGISLAQAAEDMRDPLRFAAMMLDQGHADAMVAGAENTTARVLRAGLTIIGTLPSVKTASSCFVMDTNNPRLGGTRGLFIFSDCAVIPTPTAEQLADIACSAAESCRTFIGEEPTVALLSYSTKGSGGDSDENILRVREAVRILHERRVDFTFDGELQLDAALVPKITEKKAPHSPITGKVNTLVFPDLSSGNIGYKLVQRLSDADAYGPFLQGFAKPLSDLSRGCSVE...
8FIR_2_k12
0
-3.5
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679
Q04771
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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RTVARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S83_3_k12
0
-1.9
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s55
P04058
[CH2][Branch1][=N][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCCNC1CCCCC1
MdEeAeLqKeIeAeLeLeGdGqGpTfVaGnSlAlFlYvNvLvVcLvEvRcAqEvEvLvSvAvFlGvVyVgPyRhFyLqGaVyLeVdRdDdPlRvKpPpRgAnIdPpQsEvLrLhRdAhEpPpFdDdLcLqEvAgDqLeVyVeEdAdMnGeGdVaEpAvPvLvRvLvVcLpPvAnLlEvAsGvIrPaLyIeTyAlNyKlAnLnLcAqEvAvWvEvSsLcRqPvFsAlEqEvGlLrIyYaHhEqAcSvVwMlAaGlTfPgAdLlSvFvLvEvTvLvRlGvSwEaLfLaEkLkHkGkIqLtNqGfTlTqLlYqIlLqQvEvMl...
MEALKIALLGGGTVGSAFYNLVLERAEELSAFGVVPRFLGVLVRDPRKPRAIPQELLRAEPFDLLEADLVVEAMGGVEAPLRLVLPALEAGIPLITANKALLAEAWESLRPFAEEGLIYHEASVMAGTPALSFLETLRGSELLELHGILNGTTLYILQEMEKGRTYAEALLEAQRLGYAEADPTLDVEGIDAAHKLTLLARLLVDPGFPFAEVEAQGIARLTPEVLQKAEARGERVRLVASLFGEGGRWRAAVAPRRLPQDHPLARARGNALWVRARPLGEAFVTGPGAGGGATASGLFADLLRFLSGAPGHLPAPRARP...
6A0T_5_k12
0
-4.8
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s639
P04117
[C@@H1][Branch1][Branch1][CH1][=CH1][CH1][=OH0][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][OH0][H]
CCCCC[C@H](O)C=CC=O
CdDcAvFpVaGaTkWkKkLwVdSdSkEdNlFpDlDvYvMcKvElVvGpVqGdFdAvTlRsKvVvAvGvMpAwKtPwNiMwIhIwSdVdNdGpDqLkViTkIiRwSiEdStTpFqKdNtTdEmIdSiFdKgLaGqVdEwFdDwEdIqTdAsDsDgRdKtVwKiSwIhIwThLqDdGpGqAwLiVwQiVwQtKdWdDpGnKfSiTkTiIwKiRwKhRdDdGpDqKwLtVwViEwCiVdMgKpGhVrTiSmTiRiViYiEgRhAd
CDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDLVTIRSESTFKNTEISFKLGVEFDEITADDRKVKSIITLDGGALVQVQKWDGKSTTIKRKRDGDKLVVECVMKGVTSTRVYERA
3JSQ_1_k12
0
-4.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s377
P9WGR1
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Branch1][NH0][CH2][CH0][Branch1][O][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][H][=C...
NC1=C2NCN([C@@H]3O[C@H](CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(N)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
MdKvNvIvIvKvIvLvKlSlLvSlMfQqNfVeLeIqVeGaVlGkFaMvGsGlSlFlAlKlSlLcRvRvSlGpFrKdGhKfIyYeGyYeDyIcNdPpEvSlIfSvKvAcVvDvLvGvIsIhDpEhGyTdTpSdIlAqKcVvElDvFsSqPgDqFeVyMeLySeShPaVlRvTvFpRlEvIsAlKlKvLvSlYvIrLhSdElDnAgTaVyTeDyQqGaSqVaKfGpKvLsVqYvDsLsEcNvIrLnGpKqRrFyVkGyGkHhPwIpAwGdTfEqKdSmGgVsEvYnSyLdDnNqLgYqEaGqKtKeVmIeLtTaPdTdKpKr...
MKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGSVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPHAVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTRIAKSDPIMWRDIFLENKENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKR
3GGG_1_k12
1
-10.6
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6503
Q15562
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8E1O_1_k12
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s55
Q32ZE1
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5Z83_1_k12
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5288834
P08761
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3NO6_2_k12
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P0AEK6
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2Y3H_1_k12
0
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8629
Q02127
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7XGX_1_k12
1
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s33
Q0P9D0
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8IY2_3_k12
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174
Q06210
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QPA_2_k12
0
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444205
Q5W9R9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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PCCHVTQLAAQHLLALENISDIYLVSNQTCDGFSLASLNSPKNGSNQLVISRCANGLNVVSFFISILKRSSSALTGHLRELLTTLETLYGSFSVEDLF
7S07_1_k12
0
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8117
Q38946
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AMNALVATNRNFQRASRILGLDSKLEKSLLIPYREIKVECTIPKDDGSLVSYVGFRIQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVVDIPYGGAKGGIGCNPKDLSISELERLTRVFTQKIHDLIGIHRDVPAPDMGTNSQTMAWILDEYSKFHGHSPAVVTGKPIDLGGSLGREAATGLGVVFATEALFAEYGKSISDMTFAIQGFGNVGTWAAKAIFERGGKVVAVSDINGAISNPNGIDIAALLKHKAGNGSLKDFSGGDAMNPNDLLVHDCDVLIPCALGGVLNKENANDVKAKFIIEAANHPTDPDA...
8S3D_3_k12
0
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65064
P11086
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8R6V_2_k12
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s186
P9WFX5
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7TTD_3_k12
1
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3K4Z_1_k12
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8200
P9WN93
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5F92_2_k12
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s634
P28845
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4HX5_2_k12
1
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174
P58154
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5OA0_2_k12
0
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171921992
Q9I6J1
[CH2][Branch2][Ring1][Ring2][C@][C@@H1][Branch1][#Branch1][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH2][CH2][CH2][Ring1][O][OH0][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=OH0]
O=C(Nc1ccccc1)OC[C@@]12CCCC[C@H]1NCCC2
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8R0Z_1_k12
2
-5.8
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284
P06126
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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7FXU_1_k12
0
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6B59_2_k12
0
-3.8
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64689
P19571
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OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6GXV_1_k12
2
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887
Q99036
[CH3][OH0][H]
CO
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6EKX_2_k12
0
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679
Q8IU60
[OH0][=S@@][Branch1][C][CH3][CH3]
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5RF0_1_k12
0
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64689
P0A2K1
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5H05_1_k12
2
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s900
P58932
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VVPVLLFLLWVALLVPFGLLAAAPVAPSAQGLIALSAVVLVALLKPFADKMVPRFLLLSAASMLVMRYWFWRLFETLPPPALDASFLFALLLFAVETFSISIFFLNGFLSADPTDRPFPRPLQPEELPTVDILVPSYNEPADMLSVTLAAAKNMIYPARLRTVVLCDDGGTDQRCMSPDPELAQKAQERRRELQQLCRELGVVYSTRERNEHAKAGNMSAALERLKGELVVVFDADHVPSRDFLARTVGYFVEDPDLFLVQTPHFFINPDPIQRNLALGDRCPPENEMFYGKIHRGLDRWGGAFFCGSAAVLRRRALDEA...
4P00_3_k12
1
-11.5
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8200
P09874
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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4OG8_5_k12
0
-3.1
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174
B5E5M9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HMD_2_k12
0
-1.9
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s143
P00396
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH1][=OH0]
CCCCCCCCCCCCCCCC(=O)[C@H](C)C=O
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SVIAGVFGALPPHRYSQSEITDSFVEFPGLKEHEEIIRRLHAAAKVNGRHLVLPLQQYPSLTDFGDANEIFIEKAVDLGVEALLGALDDANLRPSDIDMIATATVTGVAVPSLDARIAGRLGLRPDVRRMPLFGLGCVAGAAGVARLRDYLRGAPDDVAVLVSVELCSLTYPAVKPTVSSLVGTALFGDGAAAVVAVGDRRAEQVRAGGPDILDSRSSLYPDSLHIMGWDVGSHGLRLRLSPDLTNLIERYLANDVTTFLDAHRLTKDDIGAWVSHPGGPKVIDAVATSLALPPEALELTWRSLGEIGNLSSASILHILR...
4JAP_2_k12
1
-7.9
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s608
Q8RNT4
[NH0][Branch1][C][H][CH1][=CH0][Branch1][P][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][BrH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][FH0][CH1][=CH0][Ring1][S][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1]
O=C(NC1=CNCC=C1)c1cc(C(=O)c2c(F)cccc2Br)c[nH]1
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5O7I_2_k12
1
-8.4
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243583
Q12933
[CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH1][=OH0][=CH0][Branch1][Ring1][CH2][CH3][CH1][=CH1][CH1][=CH1][Ring1][N]
CCc1ccccc1NC=O
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2BAG_1_k12
2
-6.7
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679
P23724
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6UVJ_1_k12
0
-1.8
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176
P49610
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3IXQ_2_k12
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O66496
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2NX1_1_k12
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8117
P29460
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
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5D9V_1_k12
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3776
412807
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
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8OLJ_1_k12
0
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311
P15121
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1GD0_1_k12
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5231521
P68136
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2R9J_2_k12
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120700
P19531
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5JO9_1_k12
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445395
Q16881
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5288845
P12568
[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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2YAR_1_k12
0
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MTIPSEMKALLLVGDGYTKTPSGSALEAMEPYLEQGRIAVPAPGPSQVLIKVNLASINPSDVAFIKGQYGQPRVKGRPAGFEGVGTIVAGGDEPYAKSLVGKRVAFATGLSNWGSWAEYAVAEAAACIPLLDTVRDEDGAAMIVNPLTAIAMFDIVKQEGEKAFVMTAGASQLCKLIIGLAKEEGFRPIVTVRRDEQIALLKDIGAAHVLNEKAPDFEATLREVMKAEQPRIFLDAVTGPLASAIFNAMPKRARWIIYGRLDPDATVIREPGQLIFQHKHIEGFWLSEWMRQFKERRGPAILEAQKRFSDGRWSTVTAVV...
3PI7_1_k12
0
-4.8
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s201
P25740
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1C=CC=CC1
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DWPVYHRIDGPIVMIGFGSIGRGTLPLIERHFAFDRSKLVVIDPSDEARKLAEARGVRFIQQAVTRDNYRELLVPLLTAGPGQGFCVNLSVDTSSLDIMELARENGALYIDTVVEPWLGFYFDPDLKPEARSNYALRETVLAARRNKPGGTTAVSCCGANPGMVSWFVKQALVNLAADLGVTGEEPTTREEWARLADLGVKGIHIAERDTQRASFPKPFDVFVNTWSVEGFVSEGLQPAELGWGTFERWMPDNARGHDSGCGAGIYLLQPGANTRVRSWTPTAMAQYGFLVTHNESISIADFLTVRDAAGQAVYRPTCHY...
4XR4_4_k12
0
-4.3
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s1053
P0C0Y9
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2UXK_6_k12
2
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s233
G5EBR3
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3RIA_4_k12
0
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64960
D4QFE7
[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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HHAADYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIM...
6JG1_5_k12
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