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
753
O96935
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KGPWAMALTPMEFARKYNLLRKDDALLDNPVPGEEMTAGIRRGDAKRVFTMQLGPYWDGFERCSPQAYALSAVFMARMNRDRDAANNILKVLDKTFVDGKPDFSVARPVMKKYQNSELVQEVVAKHAYVLTVIASLLEAAREDGVVPSSEFLWLKPVDRRLWYMLNCVGRQTPYSEVAGPFAHWKAEKEMGRRSLVPMIDEAIRALEIAVKEVRLTPRQMEELE
6EXB_1_k12
0
-3.2
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6027
P02945
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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6AVL_1_k12
0
-4.2
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441413
Q6VVX0
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C=C1C(=CC=C2CCC[C@]3(C)[C@@H]([C@H](C)C=C[C@H](C)C(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
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3DL9_1_k12
1
-12.4
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s331
Q4DA80
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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1TUU_1_k12
2
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133082029
P01857
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CCCCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
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5O1F_1_k12
2
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176
A0A649V088
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5DBV_1_k12
0
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Q6RUF5
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2YGM_2_k12
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444205
V5BCL0
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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AINYLGAGYDHVRGNPVGDPSSMGDPGIRPPVLRFTVLQPLGGYVRQYVACRQSETISELSNLSDYQNELSVDASLQGGDPIGLNSFSASTGYRDFAKEVSKKDTRTYMLKNYCMRYEAGVAQKWNVTLAFAAGVSQLPDVFDAHNPECACSAEQWRQDQNAEACTKTNVPIWISFIEQFGTHFLVRLFAGGKMTYQVTAKRSEVEKMRNMGIDVKTQLKMQLMNVQKETLVIGGRPPGQVSDPAALAAWADTVEELPMPVKFEVQPLYHLLPVEKQEAFKQAVTFYSKAVGLTP
5OWN_1_k12
0
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174
P29317
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5IA2_1_k12
0
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90152287
P00437
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CCNC(=O)C1NOC(c2cc(C(C)C)c(O)cc2O)=C1c1ccc(CN2CCOCC2)cc1
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6CJS_1_k12
1
-9.9
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679
P0ACK1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4NP3_2_k12
0
-2.4
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753
139757
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KHHSIDAQLRQLVPGKVSEDDKLIEYDALLVDRFLNILQDLHGPSLREFVQECYEVSADYEGKGDTTKLGELGAKLTGLAPADAILVASSILHMLNLANLAEEVQIAHRRRNSKLKKGGFADEGSATTESDIEETLKRLVSEVGKSPEEVFEALKNQTVDLVFTAHPTQSARRSLLQKNARIRNCLTQLNAKDITDDDKQELDEALQREIQAAFRTDAQPTPQDEMRYGMSYIHETVWKGVPKFLRRVDTALKNIGINERLPYNVSLIRFSSWMGGDRDGNPRVTPEVTRDVCLLARMMAANLYIDQIEELMFELSMWRC...
6U2T_2_k12
0
-3.8
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123818
P0DOX7
[OH0][Branch2][Ring1][Ring2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCO[P@@](=O)(O)OCC[N+](C)(C)C
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6SNC_2_k12
0
-4.4
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90655273
P00698
[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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MEMTMDWKEALNWMKENLEAQDYLKAYEKPDYAVLSWWDYGNWILYVAKKAVVCNNFQAGADDAAKFFTAQSEEEAMKIVEKRKVRYVVTVEELTVKPETNKTKFIPIMQIAGYSPEYMKNKEIIDFFNKTMLYKLHVENATNLTHFRLLKNFGTVKIFEVK
3VU0_1_k12
0
-3
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s40
P95748
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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MFENITAAPADPILGLADLFRADERPGKINLGIGFYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQR...
1IX6_1_k12
1
-7.3
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s591
P39075
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17472
P77968
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Q04416
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3R3A_2_k12
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8117
Q9T0N8
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3S1D_2_k12
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18749
P04818
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O=C(O)c1cc(Cl)c(O)c(Cl)c1
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5JZS_1_k12
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176
P95867
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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8DL2_8_k12
0
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s108
P60016
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2EL0_1_k12
1
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174
Q9X5C9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5I12_2_k12
0
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753
Q5YTV5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdPdTfAlAlHlAvLlLvSvRlLvRvDlHqGvVeGqKeVeFeGfVaVdGdRpElAcAvSqIhLvFqDpEsVdEpGrIhDdFyVqLyTfRpHfElFlTlArGlVlAlAqDqVlLlAcRlIlTvGvRgPeQyAeCyWeAfTeLaGaPpGrMlTvNrLnSvTlGsIqAlTlScVqLfDlRqSgPrVyIeAyLeAyAeQaSaEaSpHvDpIaFdPaNpDpTpHvQrChLhDpSnVqAvIvVcAvPvMrSfKqYeAeVeEeLdQdRaPsHvEcIsTsDvLlVvDlSvAsVlNlAsAqMqTaEpPsVhGgPySyFyIySyLyPhVs...
KPTAAHALLSRLRDHGVGKVFGVVGREAASILFDEVEGIDFVLTRHEFTAGVAADVLARITGRPQACWATLGPGMTNLSTGIATSVLDRSPVIALAAQSESHDIFPNDTHQCLDSVAIVAPMSKYAVELQRPHEITDLVDSAVNAAMTEPVGPSFISLPVDLLGSSEGIDNPPANTPAKPVGVVADGWQKAADQAAALLAEAKHPVLVVGAAAIRSGAVPAIRALAERLNIPVITTYIAKGVLPVGHELNYGAVTGYMDGILNFPALQTMFAPVDLVLTVGYDYAEDLRPSMWQKGIEKKTVRISPTVNPIPRVYRPDVD...
2IHT_1_k12
0
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176
226180
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7BYT_2_k12
0
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s909
D7GXF9
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O[C@@H]1[C@H](O)[C@H](COS(O)(O)O)OC[C@H]1O
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SSHHHHHHGSIDFSNAPKRLNNKYPLSDQKNEGGWVLNKKASDEFKGKKLNEERWFPNNPKWKGRQPTFFAKENTTFEDGCCVMRTYKPEAGSLPEGYTHTAGFLVSKELFLYGYFEARLRPNDSPWVFGFWMSNNERNWWTLIDICENCPGNPANRHDLNSNVHVFKAPADKGDIKKHINFPAKYYIPFELQKDFHVWGLDWSKEYIRLYIDGVLYREIENKYWHQPLRINLNNESNKWFGALPDDNNMDSEYLIDYVRVWYKK
8EW1_2_k12
2
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s631
P23966
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MDWHIAKHYDDILYYKAGGIAKIVINRPHKRNAFRPQTVFELYDAFCNAREDNRIGVVLLTGAGPHSDGKYAFCSGGDQSVRGEGGYIDDQGTPRLNVLDLQRLIRSMPKVVIALVAGYAIGGGHVLHLVCDLTIAADNAIFGQTGPKVGSFDGGFGSSYLARIVGQKKAREIWYLCRQYSAQEAERMGMVNTVVPVDRLEEEGIQWAKEILSKSPLAIRCLKAAFNADCDGQAGLQELAGNATLLYYMTEEGSEGKQAFLEKRPPDFSQYPWLPMDWHIAKHYDDILYYKAGGIAKIVINRPHKRNAFRPQTVFELYDA...
4I4Z_2_k12
1
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54675769
Q9UTN9
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CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](Oc2ccc3c(O)c(NC(=O)c4ccc(O)c(CC=C(C)C)c4)c(=O)oc3c2C)OC1(C)C
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LEAARKRPGMYIGSTSERGLHHLVWEIVDNSIDEALAGYANQIEVVIEKDNWIKVTDNGRGIPVDIPAVEVILTVVGSSVVNALSQDLEVYVHRNETIYHQAYKKGVPQFDLKEVGTTDKTGTVIRFKADGEIFTETTVYNYETLQQRIRELAFLNKGIQITLRDERDEENVREDSYHYE
4URO_1_k12
1
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G4FEF4
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5F4X_1_k12
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177
P04191
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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3W5C_2_k12
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s806
P0A017
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6PR7_3_k12
1
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s170
Q16539
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CCCC1C(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)=CNN1c1ccccc1
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6TCA_1_k12
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H1ZV37
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s48
P46562
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[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)C1
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QFNDILAALDIDLAQWKGNALTARSPLDGATLATLAVDTPADAERKIDAAHDAFLKWRTVPAPVRGELVRVFGNVLREHKAELGRLVTLEAGKITSEGLGEVQEMIDICDFAVGLSRQLYGLTIASERPGHRMMETWHPIGVCGVISAFNFPVAVWAWNAALAFVCGDSVVWKPSEKTPLTAIACHVLLQKALREFEKTHPGVAPAELGQLVLGMRDVGEVLTASKKVPVVSATGSVRMGQEVAKVLSQRLARGILELGGNNGMIVAPSADLDLVVRAVTFAAVGTAGQRCTTLRRLIVHRSLVEQLLPRIEKAYASVKV...
6DBB_3_k12
1
-9
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15409345
Q02761
[C@@H1][Branch1][=C][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch1][=N][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][OH1]
CCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCC
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GIPHDHYEPRTGIEKWLHSRLPIVALAYDTIMIPTPRNLNWMWIWGVVLAFCLVLQIVTGIVLAMHYTPHVDLAFASVEHIMRNVNGGFMLRYLHANGASLFFIAVYLHIFRGLYYGSYKAPREVTWIVGMLIYLAMMATAFMGYVLPWGQMSFWGATVITGLFGAIPGIGHSIQTWLLGGPAVDNATLNRFFSLHYLLPFVIAALVAIHIWAFHSTGNNNPTGVEVRRTSKAEAQKDTVPFWPYFIIKDVFALAVVLLVFFAIVGFMPNYLGHPDNYIEANPLSTPAHIVPEWYFLPFYAILRAFTADVWVVQIANFIS...
6NHH_3_k12
2
-5.7
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s173
O66841
[CH0][Branch2][Ring1][=N][OH0][CH0][=CH0][CH0][=Branch1][#C][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH2][Ring1][#Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#C][=CH1][CH1][=CH0][Branch2][Ring1][=C][NH0][Branch2][Ring1][=Branch2][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][NH0][Branch1...
COC1=C(OC)CC2=C(OC3=CC=C(NC(=O)c4cccn(Cc5ccccc5)c4=O)NC3)C=CNC2=C1
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IRPKEVYLDRKLLTLEDKELGSGNFGTVKKGYYQMKKVVKTVAVKILKNEANDPALKDELLAEANVMQQLDNPYIVRMIGICEAESWMLVMEMAELGPLNKYLQQNRHVKDKNIIELVHQVSMGMKYLEESNFVHRDLAARNVLLVTQHYAKISDFGLPVKWYAPECINYYKFSSKSDVWSFGVLMWEAFSYGQKPYRGMKGSEVTAMLEKGERMGCPAGCPREMYDLMNLCWTYDVENRPGFAAVELRLRNYYYDV
3TUC_1_k12
1
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445675
P06820
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][=Branch2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][C@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][=N][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][OH0][CH2...
CC(=O)N[C@H]1[C@@H](O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O
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HMKKILLVFGTRPEAIKMAPLVRALKARADVDAKVCVTAQHRQMLDQVLSLFDIEPDYDLDLMRQGQTLSDVTTGILHAIGAVFDDLRPDIVLVHGDTTTTLAVSLAAFYRYLPIGHVEAGLRSGDIWSPWPEELNRRVTDAVSSWHFAPTGQARDNLLSEGVPVGSVVMTGNTVIDALHDVKHMLERDDALSREVAARFPFLDPTARMVLITGHRRESFGEPFRNFCEALRTLAHRYRDAQFVYPLHLNPNVREPALALLGGEANIYLIEPQEYLAFVYLMSRSHFIITDSGGIQEEGPALGKPVLVTRDTTERPEAIR...
5DLD_5_k12
1
-10.7
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174
Q9UJM8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
VdRdHeVdAaLdSaVdDdAvSvEcWcRqQdPlVvFrKlQqKvVvLlAvIrLcRlRsLlHvVqPaRlWsSvSdPpLqLdTgPsTlNqIwHaLkQeKwVaSpGlAdLdTfNkAtVkFiFkVtSfFgNaPfAaPpNgPhTdSgPySyEySdPhLfLaTpPdTdIhPdPdSyDdPpSvHrPtPhPpLdTdPdEvQsYgPhHaTmLkLiFkRiVfYgGhPdSdLqIdSdRpSvElEvLvRlIqLqHvVcLcScTpQvYqGnIdGaPfRaVwFsGyTyFyTpNgGtRtVmEtEgFdFfPgSwRhAfLdTdAlQvEcLcRlDvPlIl...
VRHVALSVDASEWRQPVFKQKVLAILRRLHVPRWSSPLLTPTNIHLQKVSGALTNAVFFVSFNPAPNPTSPSESPLLTPTIPPSDPSHPPPLTPEQYPHTLLFRVYGPSLISRSEELRILHVLSTQYGIGPRVFGTFTNGRVEEFFPSRALTAQELRDPIISRGIARRMRELHSVDLRRLGYEQGRATEPALWICLKEWSEAAEDVISSLTALGGTLEAWVERFSLHRIREEVTIYRNFVESQSGKGNGVVFAHNDTQYGNLLRLDVELPPNTPEHCRYIVIDFEYASPNPRGYDIANHFHEWRANYHHPTHSHSLIPHF...
6WHP_1_k12
0
-2.8
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753
Q9C1S9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3DUP_1_k12
0
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753
P31224
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8GHI_1_k12
0
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176
Q9EXR0
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7S0Z_1_k12
0
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753
Q54MZ8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1L1G_1_k12
0
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447315
P50120
[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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2RCQ_1_k12
0
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753
P15121
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5AQR_1_k12
0
-3.3
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284
Q2U325
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
FdNeFqCdAlGwPlAdAdLdPfDpAvVlLvQvRvAcQvAvEcLqLqDaWnRvGnKpGrLhSgVlMvErMdSdHcRpSdDpDvYlVvAvIlAlSvKlAlEvQvDlLvRcDvLqLqDvIfPdSpDqYkKfVkLaFkLaQfGdGfAvSlQvQvFlAqElIvPcLlNqLqLpPdEqDaGfVeAeDeYeIeDaTlGdIdWvSsKvKsAsIvEvEnAcRvRvYrGyThVyNdVdAfAySyAcKvEvYvDpYsFlAaIgPdGdQcNvEsWgTdLdTdKlDpAhAsYaVyHeYdAeSqNaEdTqIqGsGqLfEgFaDpWdIdPdEdTn...
FNFCAGPAALPDAVLQRAQAELLDWRGKGLSVMEMSHRSDDYVAIASKAEQDLRDLLDIPSDYKVLFLQGGASQQFAEIPLNLLPEDGVADYIDTGIWSKKAIEEARRYGTVNVAASAKEYDYFAIPGQNEWTLTKDAAYVHYASNETIGGLEFDWIPETGDVPLVTDMSSDILSRPLDVSRFGLIYAGAQKNIGPSGLVVVIVREDLLGRARSVCPTMLNYKTAADNGSMYNTPATYSWYLSGLVFEWLKEQGGVTAMEQRNRAKKDLLYKTIDASDFYTNPIQPSARSWMNVPFRLADERLDKPFLEGAEARGLLNLK...
4XK1_1_k12
0
-2.7
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753
Q9I685
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdFqTdDqYaKdVfAdDdIlTvLlAqAvWvGlRvRvEvLlIvIvAlEcSlElMqPqAlLlMvGvLlRlRvKvYqAlGvQvQlPlLcKaGvAaKeIeLeGeCeIaHqMlTfIsQlTvGlVsLlIqEvTsLnVvAsLsGhAyEaVyRaWySeSyCnNdIqFaSqThQdDrQnAsArAsAnIcAvAvAvGnIhPyVyFyAhWyKhGhEdTdEpEvEsYrEvWvCrIsEvQsTrIqLdKdDpGrQhPgWdDqAhNaMeVyLeDeDeGqGcDpLnTvEvIcLcHlKvKpYpPvQvMsLlElRrIhHlGeIyTeEyEqTdTdTnGn...
GFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEI...
8CFG_4_k12
0
-2.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P19784
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdGaSdMdKqVdEpKfVaFaFeVeTeSePfIaYaYeVlNpAdAaPdHaIpGqHrVvYlSrTlLlIlTlDqVlIlGqRvYlHsRvVqKqGpEgRhVyFaAyLeTyGeThDeEqHfGfQqKsVlAcEvAsAcKvQvKvQpVhSgPsYvDvFsTvTvAvVrArGvErFvKvKvCvFcEvQlMlDpYgSdIhDqYaFyIdRyTlTvNdEvQlHlKlAvVvVlKlEvLlWlTvKlLlEvQvKlGvDqIkYdLkGdRkYdEwGaWkYaSfIlSvDvErSdFgLdThPpQvNqIkTdDwGdVaDaKpDvGgNdPiCaKiVaSgLn...
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDKDGNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKD...
4EG7_1_k12
0
-3.5
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284
A0A0N8YGA2
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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NAMDLTILHDCFDALQRAPTAEAAFPPIAAAAAALGFRYCVYGLRRTLPLARPDMQIVGNHPREWEHRYVKFGYVTIDPIIKRVASQPRPVVWNAFDEPGDTAFWHDAACFGMRYGWSHGGYDRAGNLGVLTLVRDTTPLDADEISRLRAPCASLSHAAHAYLMPRLADPIANAMDLTILHDCFDALQRAPTAEAAFPPIAAAAAALGFRYCVYGLRRTLPLARPDMQIVGNHPREWEHRYVKFGYVTIDPIIKRVASQPRPVVWNAFDEPGDTAFWHDAACFGMRYGWSHGGYDRAGNLGVLTLVRDTTPLDADEISRL...
5L10_1_k12
0
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s441
A2QVZ0
[CH1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][=Branch1][C@H1][Branch1][Ring2][CH2][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][P][OH0][H]
OC[C@@H]1[C@H](O)[C@H](O)[C@@H](O)C2NC=CN21
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6EUG_1_k12
2
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8146
Q06187
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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3PYI_1_k12
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6503
P56149
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NC(CO)(CO)CO
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6WNG_2_k12
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s492
Q47PU3
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133630083
Q92876
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CCc1[nH]c(=O)[nH]c(=O)c1N
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7Z93_1_k12
2
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174
P0DV45
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3SNX_2_k12
0
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174
P33038
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PXS_2_k12
0
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753
186176
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6JKE_4_k12
0
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174
P01857
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5JOY_3_k12
0
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92437983
Q9U419
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6NXG_2_k12
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s76
Q02750
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8PW8_1_k12
1
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s101
O43613
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Cc1ccc(N2NC=CN2)c(C(=O)N2CCN(C3Nc4cc(Cl)ccc4O3)CC[C@H]2C)c1
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6TO7_2_k12
1
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1102
P0AFL0
[NH0][Branch1][C][H][Branch1][#Branch2][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCNCCCN
DdQlEeLfYeFeYeNeWaSaElYqIdPdSpEvVlLqEvDvFlTcKvEvTpGvIyKhVyIpYySdTyYdEqSaNlEvSvMqYvAvKqLlKpTdQpGvAdGaYhDfLkVyVkPhSwTlYqFcVqSlKvMcRvKvEvGqMfLfQfEfIaDdHcSvKlLaSpHlFlKvDlLfDaPpNvYpLdNqKdPvFsDqPhGpNcKrFfSwIrPfYfIfWkGwAwTkGfIkGkIaNqTcDvMvLdDpKlKpSpLdKaNaWlGvDvLlWlDdApKvWlAfGlQaLaMeLeMaDlDyAlRlEvVlFlHlIrAlLlSfKvLvGvYhShPsNlTd...
DQELYFYNWSEYIPSEVLEDFTKETGIKVIYSTYESNESMYAKLKTQGAGYDLVVPSTYFVSKMRKEGMLQEIDHSKLSHFKDLDPNYLNKPFDPGNKFSIPYIWGATGIGINTDMLDKKSLKNWGDLWDAKWAGQLMLMDDAREVFHIALSKLGYSPNTTNPKEIKAAYRELKKLMPNVLVFNSDFPANPYLAGEVSLGMLWNGSAYMARQEGAPIQIIWPEKGTIFWMDSISIPAGAKNIEAAHKMIDFLLRPENAAKIALEIGYPTPVKTAHDLLPKEFANDPSIYPPQSVIDNGEWQDEVGEASVLYDEYFQKLKV...
7XJM_3_k12
2
-6.4
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753
Q9KVL2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdPlNlFvFqIlDvRpPqIpFvAlWvVvIvAlIvIvIlMlLvAlGlGvLvAlIvLvKpLfPfVfAfQaYfPdTaIlAaPfPwAkVkTkIkSkAwSfYdPfGqAaDaAqKvTrVlQcDpTqVpTvQlVlIlElQvNlMpNpGpIqDpNqLwMdYwMwSwSkNkSrDfSsTnGrTmViQiIiTmLtTtFgEaSgGpTdDdAnDvIvAnQqVvQsVsQvNvKsLsQvLvAsMlPvLsLhPdQpErVrQvQvQrGpViSdVmEfKtSfSdSlSaFfLqMfVkVkGkVkIaNfTqDvGpTpMaTfQlEfDrIqSlDqYcVcAvAf...
MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAIRAELAKMEPFFPSG...
7OUL_3_k12
0
-3.7
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753
Q8JUX5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdHaMqLdDpGqWfVdPfWdPdEvSvFfAvRvRvYcRvAvAvGvYlWqEpGwRaPfLlDlRvLlLlRvEvRlAcAvAvDfPvDaRfIwAaLeVaDeAlAvGgDdRtWdTgYsAvErLlDvRqHlAlDqRfQlAlAvGlLcRvRvLvGvIqGaAaGaDaReVeVeVeQeLePfNlTdDvAlFvVvVsLpFlFsAsLcLqRlArGnAyVaPyVeLyTdLyPnAlHfRwElSqEqIlVlHvVvAcEqTlArGlAhTqAeYyVeIePeDqVaLdDpGrFdDgHcRvAvLrAvRvAvAsRcKvAnVrPvSnIhEnHaVyLeVyAp...
SHMLDGWVPWPESFARRYRAAGYWEGRPLDRLLRERAAADPDRIALVDAAGDRWTYAELDRHADRQAAGLRRLGIGAGDRVVVQLPNTDAFVVLFFALLRAGAVPVLTLPAHRESEIVHVAETAGATAYVIPDVLDGFDHRALARAARKAVPSIEHVLVAGEAAEFTALADVDAAPVPLAEPDPGDVALLLLSGGTTGKPKLIPRTHDDYTYNVRASAEVCGFDSDTVYLVVLPTAHNFALACPGLLGTLMVGGTVVLAPTPSPEDAFELIEREKVTATAVVPPVALLWLDAVEWEDADLSSLRLLQVGGSKLGAEPAAR...
5WM4_2_k12
0
-4
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64960
P03951
[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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YHLVDDYGRGNGFFDKFNFFTGDDPTHGYVDYVSRDVAAGAGLIGERDGRTYMGVDFTNPASGRGRRSVRLESKNTYEHGLIVIDLAHMPGSVCGTWPAFWTLGTGDWPYGGAIDIIEGVNDNTFNHMVLHTSDGCTIDNDGFTGNLKTSNCYVYAPGQDANAGCGIEATDPNSYGKGFNSIGGGIYATEITPNGISIWFFPRGSEPGDVLGDNPNPANWDTPAAKFAGGGCDWEGKFNAQRLIFDVTFCGDWAGNVWGIGGCASRAANCVDFVRDNPSAFAESYWLVNSLRVYAP
3WDY_1_k12
2
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s832
P25779
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CN1CCN(C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@@H](O)N[C@@H](CCc2ccccc2)CCS(=O)(=O)c2ccccc2)CC1
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APAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSG...
3LXS_2_k12
1
-7.7
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s127
124095
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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7CBB_1_k12
1
-8.2
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5288834
P25321
[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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GHMGNAAAAKKGSEQESVKEFLAKAKEEFLKKWESPQNTAQLDHFDRIKTLGTGSFGRVMLVKHKETGNHYAMKILDKQKVVKLKQIEHTLNEKRILQAVNFPFLVKLEFSFKDNSNLYMVMEYVPGGEMFSHLRRIGRFSEPHARFYAAQIVLTFEYLHSLDLIYRDLKPENLLIDQQGYIQVTDFGFAKRVKGRTWTLCGTPEYLAPEIILSKGYNKAVDWWALGVLIYEMAAGYPPFFADQPIQIYEKIVSGKVRFPSHFSSDLKDLLRNLLQVDLTKRFGNLKNGVNDIKNHKWFATTDWIAIYQRKVEAPFIPKF...
5N3E_1_k12
0
-4.9
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s826
O95819
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][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][Ring2][Ring1][=Branch2][NH0][Branch1][N][CH1][Branch1][#Bran...
NCC(O)N[C@H]1[C@@H](O)[C@H](N2CNC3=C(N)NCNC32)O[C@H]1CO
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MRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDEKNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNRVYQGLKERGFNVGKAPFGYYKAFKISCKGHPLAELSRTIVPEEARVMRVLLIHSDYIEYEVKDKALKNPEPISEDMKRGRMEEVLVAFISVEKVDEKNPEEVSLKAIEEISKVAEQVKAENVFVYPFAHLSSELAKPSVAMDILNRVYQGLKERGFNVGKAPFGYYKAFKISCKGHPLAELSRTIVPEE
3PD4_1_k12
1
-8.7
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440552
P27338
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
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2A2D_1_k12
1
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8172
Q38946
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6O4B_2_k12
0
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174
P56817
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7XHE_1_k12
0
-2.1
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s441
P0C0Y9
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1JGX_1_k12
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174
P56817
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3TQU_1_k12
0
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6419765
Q00688
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NC(=O)Nc1sc(-c2ccccc2)cc1C(N)=O
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3ZON_1_k12
1
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s1029
O15382
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Cc1c(C(=O)O)sc2c1C(=O)N(C)CN2
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5I5V_2_k12
2
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753
B8NJH3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7AOO_3_k12
0
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s903
Q5AWB7
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Nc1cccc(OC2C=CC=CN2)c1
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5R9O_2_k12
1
-7.8
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3776
Q05528
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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4USA_3_k12
0
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s567
P05798
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6PC4_3_k12
1
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2093
O67572
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8172
Q8TF76
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6UG0_2_k12
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s674
Q46079
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1OFL_7_k12
2
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s744
Q09472
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5LKT_3_k12
1
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137552070
P24941
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6Q4I_1_k12
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444205
B5XTK7
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1J86_1_k12
0
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445395
P0AGC3
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8A4E_2_k12
1
-9
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8172
Q28175
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4ZHK_3_k12
0
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753
Q2SWM4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1B4E_2_k12
0
-3.3
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79025
P00734
[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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7X0H_1_k12
1
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90655273
P11609
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OS(O)(O)CCN1CCOCC1
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6J7L_1_k12
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174
P12864
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5E96_1_k12
0
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121904
Q9BPX1
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HYAELRRDEPVSRVTRMSDARIVLGRMFPTPVLAQDPPDHTRLRRLVGKAFTARRVEEMRPRVRSLVDSLLDDMVAHGSPADLVEFLAVPFPVAVICELLGVPLEDRDLFRTFSDAMLSAEIQRVQQDFMVYMDGLVAQRRDAPTEDLLGALALATDNDTKGEIVNMGVSLLIAGHETSVNQITNLVHLLLTERKRYESLVADPAAVEEMLRYTPLVSDEEVFDHADELDGAHHCIGAQLGRLELQEALSALVRRFPTLDLAEPVAGLKWKQGMLIRGLERQIVSW
5MNV_1_k12
1
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753
P18946
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3H1L_1_k12
0
-3.6
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