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
s17
Q9GK12
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
AdPfDcTlSfVlSlNnKqQfNaFqSlTlDfVaIeYaQeIdFqTqDqRqFeSfDqGqNdPpAvNlNaPdTdGdApAqFeDdGcTvCcTpNqLlRqLhYrCnGrGgDaWlQnGgIvIlNvKcIlNvDvGcYlLqTvGlMlGlVhTqAeIyWeIySqQaPfVaEaNaIfYqSdIqIaNdYdSpGnVdNtNgTgAcYsHrGnYqWqAaRaDeFlKqKfTgNhPsAsYrGhTgIlAvDsFvQlNvLsIcAvAsAsHnAvKsNnIyKaVyIeIyAeFdAePlNfHfThShPaAaSdSqDvQcPcSvFhAgEnNqGrRwLhYaDyNv...
APDTSVSNKQNFSTDVIYQIFTDRFSDGNPANNPTGAAFDGTCTNLRLYCGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYSIINYSGVNNTAYHGYWARDFKKTNPAYGTIADFQNLIAAAHAKNIKVIIAFAPNHTSPASSDQPSFAENGRLYDNGTLLGGYTNDTQNLFHHNGGTDFSTTENGIYKNLYDLADLNHNNSTVDVYLKDAIKMWLDLGIDGIRMDAVKHMPFGWQKSFMAAVNNYKPVFTFGEWFLGVNEVSPENHKFANESGMSLLDFRFAQKVRQVFRDNTDNMYGLKAMLEGSAADYAQVDDQ...
1OT1_5_k12
0
-4.7
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174
Q8IU60
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5QOH_1_k12
0
-2.2
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174
P08246
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3LIC_1_k12
0
-3.9
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5280343
Q4WLV6
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O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
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3BXX_2_k12
1
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679
Q9KGN8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RZ8_2_k12
0
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141118741
Q460N3
[CH3][NH0][CH1][Branch1][Ring1][CH2][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
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2RC2_1_k12
0
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s663
Q9YFY3
[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][P][C@@H1][Branch1][N][...
NC1=C2NCN([C@@H]3O[C@@H](CO)[C@@H](N[C@H](O)[C@@H](N)CO)[C@H]3O)C2NCN1
MdRkLkLkYwLaHfAfDqRkFkEkYkKwTfVdKaPfAqLdKpNdPfPpDdPdPtGdEmAdSmFdGgEgAeLtVeViFaTdTfVaEfDpGqDaGdPlQvTlVlMlYvAvAlSqDvIvAqSvHvScSvRvLvKvVdTqTeVyIeLdYePhYdAnHpLpSdSdRgLgAdKdPqMvAvAsHvKvRsLvIvEsLsEqGvAnLnRvTvKrFhPvGhHhVyHhRyAdPgFgGrWgYdKmSdFmSdItAhCtKdGdHdPpLpArAiLdSmRdSdFtThEd
MRLLYLHADRFEYKTVKPALKNPPDPPGEASFGEALVVFTTVEDGDGPQTVMYAASDIASHSSRLKVTTVILYPYAHLSSRLAKPMAAHKRLIELEGALRTKFPGHVHRAPFGWYKSFSIACKGHPLAALSRSFTE
4RRL_1_k12
1
-8.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
221122
P05024
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
KdEcRvDvMvDlEvLvKlKlEdVaSdMaDdDpHlKaLdSdLvDvEvLvHcRvKvYvGvTaDdLqSqRfGwLaTaPpAvRvAlAvEvIqLcAvRvDpGhPfNfAaLaTdPdPqPpTdTdPdEpWvVvKcFlCvRvQlLlFcGqGpFqSnMvLlLlWlIvGlAlIvLlClFvLvAlYvGvIlQvAvAvTdEdEdEdPcQvNvDnNsLnYvLrGsVvVvLsSvAvVlVsInIvTlGsCvFvSqYsYvQvElAvKvSlSvKvIvMvEvSvFlKdNdMdVdPfQaQwAwLwVfIgRhNrGnEdKiMdStIgNgAlErEsVgVgVa...
KERDMDELKKEVSMDDHKLSLDELHRKYGTDLSRGLTPARAAEILARDGPNALTPPPTTPEWVKFCRQLFGGFSMLLWIGAILCFLAYGIQAATEEEPQNDNLYLGVVLSAVVIITGCFSYYQEAKSSKIMESFKNMVPQQALVIRNGEKMSINAEEVVVGDLVEVKGGDRIPADLRIISANGCKVDNSSLTGESEPQTRSPDFTNENPLETRNIAFFSTNCVEGTARGIVVYTGDRTVMGRIATLASGLEGGQTPIAAEIEHFIHIITGVAVFLGVSFFILSLILEYTWLEAVIFLIGIIVANVPEGLLATVTVCLTLT...
4HYT_5_k12
1
-9.1
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79015
P42330
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
TdFwHdVkDdFkAePaNdTdGdEpIfFaAaGfKfQaPqGfDkVfTfMgFiTkLmTkMiGfDaTpAdPwHfGwGwWkRkLkIaPfTdGdDlScKqGqGaYwMwIaSfApDvGgDdYtVaGhLkYaSkYpMpMfSdWaVdGnIvDvNrNiWtYmIdNtDdDgSdPrKdDmIdKiDiHtLiYtVhKgAgGrTdVgLgKdPqTgTkYiKkFtTwGiRkVmEfEiYwVhFdDdNdKpQdSiTdVtIpNdSiKdDiVdSmGyEmVdTgVhKhQhGdLdEdHdHdHdHdNdTqFwHdVkDdFkAePaNdTdGaEpIaFaAfGfKfQa...
TFHVDFAPNTGEIFAGKQPGDVTMFTLTMGDTAPHGGWRLIPTGDSKGGYMISADGDYVGLYSYMMSWVGIDNNWYINDDSPKDIKDHLYVKAGTVLKPTTYKFTGRVEEYVFDNKQSTVINSKDVSGEVTVKQGLEHHHHNTFHVDFAPNTGEIFAGKQPGDVTMFTLTMGDTAPHGGWRLIPTGDSKGGYMISADGDYVGLYSYMMSWVGIDNNWYINDDSPKDIKDHLYVKAGTVLKPTTYKFTGRVEEYVFDNKQSTVINSKDVSGEVTVKQGLEHHHH
4F8P_1_k12
0
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s803
O75369
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NC(=O)C1=CS[C@H]([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)N1
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2QL6_2_k12
2
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174
P0CK92
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GPLGSMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSDFHFIDERGESIIVESGDPNALLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRARIKTRLFTIRQEMASRSLWDSFRQSE
4MK1_1_k12
0
-2.8
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s164
P16871
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH3][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
CC=CCCCCCCCC(=O)OC[C@@H](O)CO
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NEPQCFYNESIAFFYNRSGKHLATEWNTVSKLVMGLGITVCIFIMLANLLVMVAIYVNRRFHFPIYYLMANLAAADFFAGLAYFYLMFNTGPNTRRLTVSTWLLRQGLIDTSLTASVANLLAIAIERHITVFRMQLHTRMSNRRVVVVIVVIWTMAIVMGAIPSVGWNCICDIENCSNMAPLYSDSYLVFWAIFNLVTFVVMVVLYAHIFGYVRNRDTMMSLLKTVVIVLGAFIICWTPGLVLLLLDVCCPQCDVLAYEKFFLLLAEFNSAMNPIIYSYRDKEMSATFRQILGADLEDNWETLNDNLKVIEKADNAAQVK...
4Z34_2_k12
2
-5.3
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156612838
Q01063
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COc1ccc(CCOc2cc(C3NN(C4CCCCCC4)C(=O)C3(C)C)ccc2OC)cc1
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7AB9_2_k12
1
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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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4KQE_1_k12
0
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753
U5T8F2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NKLEDVVIDRNLLILGKILGEEFGSVMEGNLKQEDGTSLKVAVKTMNSSQREIEEFLSEAACMKDFSHPNVIRLLGVCIEKPMVILPFMKYGDLHTYLLYSRLETGPKHIPLQTLLKFMVDIALGMEYLSNRNFLHRDLAARNCMLRDDMTVCVADFGLSMPVKWIAIESLADRVYTSKSDVWAFGVTMWEIATRGMTPYPGVQNHEMYDYLLHGHRLKQPEDCLDELYEIMYSCWRTDPLDRPTFSVLRLQLEKLLESLNKLEDVVIDRNLLILGKILGEGEFGSVMEGNLKQEDGTSLKVAVKTMKLDNSSQREIEEF...
3BRB_1_k12
0
-3
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174
Q326L3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TDKLTSLRQYTTVVADTGDIAAMKLYQPQDATTNPSLILNAAQIPEYRKLIDDAVAWAKQQSNDRAQQIVDATDKLAVNIGLEILKLVPGRISTQVDARLSYDTEASIAKAKRLIKLYNDAGISNDRILIKLASTWQGIRAAEQLEKEGINCNLTLLFSFAQARACAEAGVFLISPFVGRILDWYKANTDKKEYAPAEDPGVVSVSEIYQYYKEHGYETVVMGASFRNIGEILELAGCDRLTIAPTLLKELAESEGAIERKLSYTGEVKARPARITESEFLWQHNQDPMAVDKLAEGIRKFAIDQEKLEKMIGDLL
4S2C_1_k12
0
-3
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300
485154
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][ClH0][OH0][H]
O=C(O)CCl
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LADLFPGFGSEWINTSSGRIFARVGGDGPPLLLLHGFPQTHVMWHRVAPKLAERFKVIVADLPGYGWSDMPESDEQHTPYTKRAMAKQLIEAMEQLGHVHFALAGHNRGARVSYRLALDSPGRLSKLAVLDILPTYEYWQRMNRAYALKIYHWSFLAQPAPLPENLLGGDPDFYVKAKLASWTRAGDLSAFDPRAVEHYRIAFADPMRRHVMCEDYRAGAYADFEHDKIDVEAGNKIPVPMLALWGASGIAAATPLDVWRKWASDVQGAPIESGHFLPEEAPDQTAEALVRFFSA
3R3W_1_k12
0
-4.2
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s681
P11172
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][C][FH0][C@@H1][Ring2][Ring1][=Branch1][OH0][H]
O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]1
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KELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGV
3MO7_2_k12
1
-8
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s720
P39333
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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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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5WUW_1_k12
1
-10.2
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997
688207
[CH2][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C(=O)Cc1ccccc1
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2ZF4_1_k12
1
-7.1
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8019
Q9Y2J2
[CH2][Branch1][Ring1][OH0][CH3][CH2][OH0][H]
COCCO
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5DFF_2_k12
0
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356
P29274
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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6LPL_5_k12
0
-3.9
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753
A0A6M7H989
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3KMH_1_k12
0
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49835948
Q12830
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6SXC_1_k12
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753
P09668
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OCC(O)CO
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6CZK_2_k12
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446996
P04825
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4UO1_5_k12
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s605
P31947
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6SIN_1_k12
0
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s581
Q3YW93
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]3O)C2NCN1
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8E5R_1_k12
1
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s698
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4M1W_1_k12
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753
P00959
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6SPQ_1_k12
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s76
O33819
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1RM6_1_k12
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7BYT_5_k12
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174
P9WFF7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5NRI_1_k12
0
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s910
Q7Z3B1
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C[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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5EXK_2_k12
1
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s428
Q9Z2X8
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1DXQ_1_k12
1
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8117
P0DOX7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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EIVLTQSPGTLSLSPGERATLSCRASQIVSRNHLAWYQQKPGQAPRLLIFGASSRATGIPVRFSGSGSGTDFTLTINGLAPEDFAVYYCLSSDSSIFTFGPGTKVDFKRTVAAPSVFIFPPSDEQLKSGTASVVCLLNNFYPREAKVQWKVDNALQSGNSQESVTEQDSKDSTYSLSSTLTLSKADYEKHKVYACEVTHQGLSSPVTKSFNRGEIVLTQSPGTLSLSPGERATLSCRASQIVSRNHLAWYQQKPGQAPRLLIFGASSRATGIPVRFSGSGSGTDFTLTINGLAPEDFAVYYCLSSDSSIFTFGPGTKVDF...
6DC5_2_k12
0
-2.8
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57519697
P56817
[CH1][=CH0][Branch1][P][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][Ring2][Ring1][Ring2]
NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
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3V5G_1_k12
2
-6.5
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444655
P27695
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
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SNADDLQMIEMHELIQEFYYYALTKTVEGEQALTYLQERGFTDALIKERGIGFAPDSSHFCHDFLQKKGYDIELAYEAGLLSRNEENFSYYDRFRNRIMFPLKNAQGRIVGYSGRTYTGQEPKYLNSPETPIFQKRKLLYNLDKARKSIRKLDEIVLLEGFMDVIKSDTAGLKNVVATMGTQLSDEHITFIRKLTSNITLMFDGDFAGSEATLKTGQHLLQQGLNVFVIQLPMDPDEYIGKYGNDAFTTFVKNDKKSFAHYKVSILKDEIAHNDLSYERYLKELSHDISLMKSSILQQKAINDVAPFFNVSPEQLANEI
4E2K_1_k12
0
-4.2
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174
P07900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PK6_1_k12
0
-3.5
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753
Q5R5H1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6POU_3_k12
0
-2.8
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90655273
Q59140
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1WK4_1_k12
2
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s749
Q96QK1
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NC(=[NH2+])NNCc1cccc(CNNC(N)=[NH2+])c1
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8R0J_1_k12
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174
Q57692
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6G50_1_k12
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6503
P62695
[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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6RGT_2_k12
0
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78798
P22303
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCO
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GREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHG...
6WVO_6_k12
0
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s391
P23930
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6LHI_1_k12
1
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444205
Q9HD34
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4H0Z_1_k12
0
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s132
Q06187
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CC1=CC(NC2=CC(c3ccc(F)c(NC(=O)c4cc5c(s4)CCCC5)c3F)NN(C)C2=O)NN1C
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GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEN
6BKW_3_k12
1
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174
Q84HB6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3G8Y_1_k12
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s99
P9WNX1
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5U26_2_k12
1
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753
P42330
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3BJR_1_k12
0
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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174
P01861
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6VUN_2_k12
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s701
P21836
[CH2][Branch2][Ring1][Branch2][CH0][Branch2][Ring1][Ring1][NH0][Branch1][C][H][CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][Branch2][=OH0][SH0][CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][NH0][Ring1][#Branch2][H]
O=C(CSC1Nc2ccccc2N1)NC1C=CC(Cl)=CN1
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8BUC_1_k12
1
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s830
500184
[CH1][=CH1][CH1][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][NH0][Branch1][C][H][CH2][CH2][NH0][Ring1][N][H]
FC(F)(F)C1C=CNCCN1
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5OXD_1_k12
0
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8925
Q5R833
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOC
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TSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLG
3F5O_3_k12
0
-4.7
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753
Q92PX0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPaGaSdMaKqVdEpKfVaFaFeVeTeSfPaIaYaYeVlNlAdAaPdHaIpGqHsVvYlSrTvLlIlTlDqVlIlGqRvYvHsRvVqKqGvEgRhVyFaAyLeTyGeThDdEqHfGfQqKsVlAcEvAsAcKvQvKvQvVhSgPsYvDvFsTsTvAvVrArGvErFvKvKvCvFcEvQlMlDpYgSdIhDqYaFyIdRdTlTvNdEpQlHlKlAvVlVlKqEvLlWlTvKlLlEvQvKlGvDfIkYdLkGdRwYdEwGaWkYaSfIlSvDvErSdFgLdThPpQvNqIwTdDwGdVpDcNpPtCaKiVaSgLnEvSpGr...
GPGSMKVEKVFFVTSPIYYVNAAPHIGHVYSTLITDVIGRYHRVKGERVFALTGTDEHGQKVAEAAKQKQVSPYDFTTAVAGEFKKCFEQMDYSIDYFIRTTNEQHKAVVKELWTKLEQKGDIYLGRYEGWYSISDESFLTPQNITDGVDNPCKVSLESGHVVTWVSEENYMFRLSAFRERLLEWYHANPGCIVPEFRRREVIRAVEKGLPDLSVSRARATLHNWAIPVPGNPDHCVYVWLDALTNYLTGSRLRVDESGKEVSLVDDFNELERFPADVHVIGKDILKFHAIYWPAFLLSAGLPLPKKIVAHGWWTKDRKK...
5V49_3_k12
0
-3.2
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753
P39116
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdWlRqApAdRaSfMpHqEcFdSwAaKqDfIlDvGrHhMiVdNrLvDvKvYlRqGqFaVkSeIkVeTfNeVaAfSdQqAdGpKcTnEvVlNqYlTlQvLvVqDvLcHcAvRvYcAvEvRvGrLyRaIyLeAyFaPySeNcQpFaGvKnQrEhPvGdSaNsEvEvIvKvEvFsAsAvGvYsNvVdKpFhDtMgFgSgKhIaEdVlNdGdDpDrAgHdPsLsWsKvWnMqKqIpQaPpKqGsKdGdIpLpGgNrAgIqKdWhNgFtTwKmFfLiIaDaKsNrGrVhVtVhKhRiYdGhPpMpEqEhPpLvVvIcEvKvDvLp...
DWRAARSMHEFSAKDIDGHMVNLDKYRGFVSIVTNVASQAGKTEVNYTQLVDLHARYAERGLRILAFPSNQFGKQEPGSNEEIKEFAAGYNVKFDMFSKIEVNGDDAHPLWKWMKIQPKGKGILGNAIKWNFTKFLIDKNGVVVKRYGPMEEPLVIEKDLPHYF
5H5S_1_k12
0
-2.9
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90655273
B8NJH3
[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
AdGaMfIfIfDaAkDdYwIdTaEdDpGnKfPiIkIiRwItFwKgKqEdKpGnEdFtKdViEdYiDdRrTpFdRwPdYwIkYkAfLaLfKpDdDpSvAcIvDvEvVlKqKpIdTwAfEdRdHpGnKdIiVwRgIqTpEdVkEdKwVdQwKfKaFeLlGnRhPiIgEiViWiKiLgYtLtErHyPlQvDvVlPvAgIcRvEvKvInRvEvHdPpAgVtVpDdImFaEpYsDpIdPhFpArKlRvYvLlIlDlKvGvLhTfPgMlEdGdNpErEdLfTfFeLkAeVkDdIwEaTwLqYdHdEaGlEdEdFqGqKpGtPaItIa...
AGMIIDADYITEDGKPIIRIFKKEKGEFKVEYDRTFRPYIYALLKDDSAIDEVKKITAERHGKIVRITEVEKVQKKFLGRPIEVWKLYLEHPQDVPAIREKIREHPAVVDIFEYDIPFAKRYLIDKGLTPMEGNEELTFLAVDIETLYHEGEEFGKGPIIMISYADEEGAKVITWKSIDLPYVEVVSSEREMIKRLVKVIREKDPDVIITYNGDNFAFPYLLKRAEKLGIKLPLGRDNSEPKMQRMGDSLAVEIKGRIHFDLFPVIRRTINLPTYTLEAVYEAIFGKSKEKVYAHEIAEAWETGKGLERVAKYSMEDAKV...
4FM1_1_k12
0
-4.6
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151263
Q39054
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673
Q92974
[CH2][Branch1][=Branch1][NH0][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][OH0][H]
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1EL5_2_k12
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679
D7GXF9
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4YRR_2_k12
0
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445184
P37496
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3OEB_1_k12
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6503
Q99036
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NC(CO)(CO)CO
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1QNO_2_k12
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s224
Q9R1E6
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5LIA_5_k12
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCfMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMqLaNpPnNpYsEvDvLsLvIvRvKdSdNqHvNnFmLfViQdAdGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDdTgAtNrPpKsThPwKaYeKeFfVdRaIdQaPfGlQdTkFwSkVwLqAqCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSsCfGqStVwGtFwNdIaDdYpDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQSAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGSGFRKMAFPSGKVEGCMV...
8E1Y_1_k12
0
-2.9
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s444
P11609
[NH0][Branch2][Ring1][Ring2][CH2][CH2][C@@H1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][=CH0][Ring2][Ring1][Ring2][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][Branch2]
c1ccc2c(c1)c1c(n2CCC2NNNN2)CCCCCC1
SdHdMdCqDvAlFpVaGaTkWkKkLwVdSdSkEdNcFpDlDvYlMcKvElVvGpVqGdFdAvTlRsKvVvAvGvMpAwKtPwNiMwIhIwSdVdNdGpDqVkIiTkIiKwSiEdStTpFqKdNtTdEiIdSiFdIgLaGpQdEwFdDwEdVqTdAsDsDgRdKtVwKiSwThIwThLaDdGpGqVkLiVwHiVwQtKdWdDpGnKfSiTkTiIwKiRwKhRdEdDpDqKwLiVwViEwCiVdMgKpGpVdTiSmTiRiViYiEhRhAd
SHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
7G19_2_k12
1
-9.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0]
679
Q9HX72
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaAwIdYfVaGfNqYkRtVkVfNqRlHlLpAdTdHpNvDqWvAvNqLwVdWdEdDdSpSlRlDrLiLtVmSgSgThTpAdQgGdCdDfTdIaAaRqCdDqCaQqTwGwVwYwYqCfSpSvRvRrKdHiYdPiVwSgFkSdKfPwSaLwIdFfVaEdAdSaEpYrYdPhAtRdYtQhSgHgLkMiLkAtVqGaHaSdEhPpGvDqCwGhGiIfLtRaCdQpHrGtVtVqGfItVfSdTgGgGdNpGrLmVtGmFgArDgVcRnDvLvLvWcLsDnEdEd
SGAIYVGNYRVVNRHLATHNDWANLVWEDSSRDLLVSSTTAQGCDTIARCDCQTGVYYCSSRRKHYPVSFSKPSLIFVEASEYYPARYQSHLMLAVGHSEPGDCGGILRCQHGVVGIVSTGGNGLVGFADVRDLLWLDEE
7H3C_1_k12
0
-2.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s300
Q9ZAE8
[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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LVPRGSVPRVFVAGGAGFIGSHYVRELVAGAYAGWQGCEVTVLDSLTYAGNLANLAGVRDAVTFVRGDICDGRLLAEVLPGHDVVLNFAAETHVDRSIADSAEFLRTNVQGVQSLMQACLTAGVPTIVQVSTDEVYGSIEAGSWSEDAPLAPNSPYAAAKAGGDLIALAYARTYGLPVRITRCGNNYGPYQFPEKVIPLFLTRLMDGRSVPLYGDGRNVRDWIHVADHCRGIQTVVERGASGEVYHIAGTAELTNLELTQHLLDAVGGSWDAVERVPDRKGHDRRYSLSDAKLRALGYAPRVPFADGLAETVAWYRANRH...
8SK0_5_k12
1
-12.8
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174
Q9KNX6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6TOJ_1_k12
0
-1.9
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8158
Q5DRA5
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O
GdApPdPvIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLpNdSvNvLnQvNdVlTlNcYvFlVvVnSqLlAsAvAlDsInAcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFaCkAdAqCqHlGvClLlFcIsAlCqFvVnLqVlLsTvQlSlSnIlFqSsLlLlAvInAlIvDlRlYlIcAcIlRpIpPvLvRcYnNpGvLpVrTdGnTvRvAsKvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNqClGvQpPaKpEvGvKqNcHvSvQsGp...
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVADLEDNWETLNDNLKVIEKAD...
5VRA_3_k12
0
-3.1
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444205
Q6V4S5
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5K6X_1_k12
2
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55300435
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5LAI_1_k12
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118708743
Q9H930
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5KRM_1_k12
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s94
P0C024
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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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KNEHTTLLVIGGGPGGYVAAIRAGQLGIPTVLVERDRLGGTCLNIGCIPSKALIHVADAFEQACGHAGEGALGIRVRAPEIDIAKSVAWKDGIVDRLTRGVGALLKKSGVRVLHGEARVIDGKTVEVVSAGHAVRIGCEHLLLATGSEPVELPSMPFGGHVVSSTDALSPATLPKRLVVVGAGYIGLELGIVYRKLGVDVSVVEAAERVLPAYDAELVRPVADSLARLGVRLWLGHKVLGLDKHGAVRVQAADGAEQTLPADRVLVAVGRRPRVDGFGLETLMLDRNGRALRIDDTCRTSMRNVWAIGDVAGEPMLAHRA...
6CMZ_3_k12
2
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753
P14774
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QLVFRNTVTGDVLDLSFGKKGEKTEAVEHFLNTGENLYNTDDEAIKAGESLFMTACSGCHGHHAEGKLGPALGDDYYTYPKNANDKGLFETIYGGARSMMGPQYNNLTKDEILHIMAWVRSVYWGSADKADWLTEEQKANFKPAEVPEDFKQLVFRNTVTGDVLDLSFGKKGEKTEAVEHFLNTGENLYNTDDEAIKAGESLFMTACSGCHGHHAEGKLGPALGDDYYTYPKNANDKGLFETIYGGARSMMGPQYNNLTKDEILHIMAWVRSVYWGSADKADWLTEEQKANFKPAEVPEDFK
7C90_2_k12
0
-3.4
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439427
Q8CDM1
[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][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
LdPdApSvIqFlRfAfYfDfIgRkGdVfVyGpDpTpLdTyAlEqTnAlYlWlIlGlRqAlIqGlSqEvSlLvAvRvGvEfPlCeVeAeVeGeReDkGlRaLpScGgPvEsLnVvKvQsLsIvQnGsLnVqDqCqGaChQeVySaDyVqGyMhVaPfTpPvVlLqYcYvAcAlNvVpLpEpGtKnSwGyVkMyLwTaGnSwHqNdPaPrDrYmNiGtFiKfIiVdVhArGnEaTtLdAgNdEvQrIsQvAvLsRvEvRcIsEvKvNvDvLgAhSgGdVhGySyVyEdQyVdDhIcLpPvRvYvFlKcQlIlRlDvDpIfAa...
LPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGALLAGEMSG...
1P5G_1_k12
1
-7.1
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867
O34453
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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6ZJX_4_k12
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753
546850
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQA
4CRG_1_k12
0
-3
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439357
P9WHU1
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4MBZ_3_k12
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s190
Q8CM25
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DPLPFFPPLYLGGPEITTENCEREPIHIPGSIQPHGALLTADGHSGEVLQMSLNAATFLGQEPTVLRGQTLAALLPEQWPALQAALPPGCPDALQYRATLDWPAAGHLSLTVHRVGELLILEFEPTEPHALRNAMFALESAPNLRALAEVATQTVRELTGFDRVMLYKFAPDATGEVIAEARREGLHAFLGHRFPASDIPAQARALYTRHLLRLTADTRAAAVPLDPVLNPQTNAPTPLGGAVLRATSPMHMQYLRNMGVGSSLSVSVVVGGQLWGLIACHHQTPYVLPPDLRTTLEYLGRLLSLQVQVKEALEH
6T3U_1_k12
1
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753
Q9H7B4
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OCC(O)CO
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2IN3_2_k12
0
-2.9
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s307
O93806
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OCCN(CCO)c1cc(Cl)c(C2NCNN2)c(Cl)c1
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6TDF_2_k12
0
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679
P40702
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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4UYD_1_k12
0
-2.2
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174
P29274
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SEMSLIMLAAGNSTRFNTKVKKQFLRLGNDPLWLYATKNLSSFYPFKKIVVTSSNITYMKKFTKNYEFIEGGDTRAESLKKALELIDSEFVMVSDVARVLVSKNLFDRLIENLDKADCITPALKVADTTLFDNEALQREKIKLIQTPQISKTKLLKKALDQNLEFTDDSTAIAAMGGKIWFVEGEENARKLTFKEDLKKLDLPTPSFEIFTGNGFDVHEFGENRPLLLAGVQIHPTMGLKAHSDGDVLAHSLTDAILGAAGLGDIGELYPDTDMKFKNANSMELLKQAYDKVREIGFELINIDICVMAQSPKLKDFKQAM...
1W55_2_k12
0
-1.8
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O95696
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2392273
P55254
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4B3U_1_k12
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142230
P41143
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4N6H_2_k12
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s2
O07400
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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ATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSAD...
4M49_1_k12
0
-3.8
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753
O08603
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4PP8_1_k12
0
-4.3
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s788
Q9H930
[NH0][Branch1][C][H][CH1][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH1][=CH0][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH1][Ring1][#Branch2][NH0][Branch1][C][H][CH1][Ring2][Ring1][Branch2][NH0][Branch1][C][H][H]
NC1NC(c2ccc(C(F)(F)F)cc2)=CC(N2CCOCC2)N1
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4QAB_1_k12
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6RBP_2_k12
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5H71_2_k12
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