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
8172
O00214
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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LNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSMKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSSDLQST
6Z6Y_3_k12
0
-3.7
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174
P26664
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HMASMKKKGSVVIVGRINLSGDTAYAQQTRGEEGCQETSQTGRDKNQVEGEVQIVSTATQTFLATSINGVLWTVYHGAGTRTIASPKGPVTQMYTNVDKDLVGWQAPQGSRSLTPCTCGSSDLYLVTRHADVIPVRRRGDSRGSLLSPRPISYLKGSSGGPLLCPAGHAVGIFRAAVSTRGVAKAVAFIPVESLETTM
7L7L_1_k12
0
-2.5
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s16
Q01063
[CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][#Branch2][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][Ring2][Ring1][Branch2]
O=C(O)c1cc(C2=CNNC2)ccc1Oc1ccccc1
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6CBF_1_k12
1
-9.4
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174
P0DTD1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GHMSLENVAFNVVNKGHFDGQQGEVPVSIINNTVYTKVDGVDVELFENKTTLPVNVAFELWAKRNIKPVPEVKILNNLGVDIAANTVIWDYKRDAPAHISTIGVCSMTDIAKKPTETICAPLTVFFDGRVDGQVDLFRNARNGVLITEGSVKGLQPSVGPKQASLNGVTLIGEAVKTQFNYYKKVDGVVQQLPETYFTQSRNLQEFKPRSQMEIDFLELAMDEFIERYKLEGYAFEHIVYGDFSHSQLGGLHLLIGLAKRFKESPFELEDFIPMDSTVKNYFITDAQTGSSKCVCSVIDLLLDDFVEIIKSQDLSVVSKV...
6XDH_1_k12
0
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448727
P04585
[ClH0][CH0][=CH1][CH1][=CH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring2][CH2][CH2][CH3][=CH0][Branch1][#Branch2][SH0][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH0][Ring2][Ring1][C][=CH1][Ring2][Ring1][=Branch1]
CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
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1TKZ_1_k12
1
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s48
Q9GNK5
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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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KKVCVIGAGTMGSGIAQAFAAKGFEVVLRDIKDEFVDRGLDFINKNLSKLVKKGKIEEATKVEILTRISGTVDLNMAADCDLVIEAAVERMDIKKQIFADLDNICKPETILASNTSSLSITEVASATKRPDKVIGMHFFNPAPVMKLVEVIRGIATSQETFDAVKETSIAIGKDPVEVAEAPGFVVNRILIPMINEAVGILAEGIASVEDIDKAMKLGANHPMGPLELGDFIGLDICLAIMDVLYSETGDSKYRPHTLLKKYVRAGWLGRKSGKGFYDYSK
6AA8_1_k12
1
-9.5
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82313
P56137
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CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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2J3O_1_k12
2
-6.6
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753
P18031
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3CMP_1_k12
0
-2.8
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221493
Q3YA36
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3HCN_1_k12
2
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753
Q50LF0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7S83_2_k12
0
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5288834
Q939D2
[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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5SYW_1_k12
0
-3.9
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971
P10828
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445184
P09211
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4TW0_3_k12
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447053
P03459
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4LN8_5_k12
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s537
Q39054
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2UXJ_3_k12
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s628
Q9WYT0
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7NDW_3_k12
1
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753
Q57556
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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67324
P16442
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7UYK_1_k12
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162678533
P0A2K1
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s695
P0C7B7
[NH0][Branch1][C][H][CH2][C@H1][Branch1][Ring1][OH0][H][NH0][Branch1][#Branch2][CH2][CH2][NH0][Branch1][Ring1][CH2][CH3][CH2][CH3][CH0][=CH0][Branch1][#Branch2][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][C@@H1][Ring2][Ring1][=Branch1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0]
CCN(CC)CCN1c2ccc(Cl)cc2[C@H](c2ccccc2F)NC[C@@H]1O
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2YOE_2_k12
1
-8
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s400
B1L7R6
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][Ring1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][O][OH0][H...
O=C1NC(O)C=CN1[C@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O1
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ILSHQSIKNLLGKVILNYSEENVRENGYDLRICGDKYYELVQGAELPEKKATLREIEFKERAILSANHTYLFESCEEFNMPADLAVLITLKSTLARNGFLAPPTVIDAGYKGKVNVAITAVYNSSLKKGMATHHLIFLKLDKPTERLYNGKYQGGILIILSHQSIKNLLGKVILNYSEENVRENGYDLRICGDKYYELVQGAELPEKKATLREIEFKERAILSANHTYLFESCEEFNMPADLAVLITLKSTLARNGFLAPPTVIDAGYKGKVNVAITAVYNSSLKKGMATHHLIFLKLDKPTERLYNGKYQGGILI
2YZJ_1_k12
1
-10.1
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s62
Q3UES3
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O=C(O)C(Cc1ccc(Oc2ccccc2Br)cc1)=[NH+]C(=O)[C@]12C[C@H]3C[C@H](C[C@H](C3)C1)C2
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MSMSYTWTGALITPCAAEESKLPINALSNSLLRHHNLVYSTTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRSLSSRAVNHIRSVWKDLLEDTDTPIQTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLVNTWKAKKCPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYVGGPMTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVNGDD...
1Z4U_1_k12
1
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1EO3_1_k12
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174
P74102
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6T6K_4_k12
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64960
Q3MUH7
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6MGK_1_k12
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59047270
P22629
[S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][CH2][CH3]
CCS(O)(O)O
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4C55_3_k12
0
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4369325
P22102
[CH1][=CH0][Branch1][=Branch2][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch2][Ring1][Branch2][CH0][=Branch1][C][=SH0][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Ring2][Ring1][=Branch2][FH0]
O=C(O)COc1cc(F)ccc1C(=S)NCc1ccc(Br)cc1F
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MASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFH
2QXW_2_k12
1
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64960
P15828
[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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ENACTLTAENHPSLTWSKCTSGGSCTSVQGSITIDANWRWTHRTDSATNCYEGNKWDTSYCSDGPSCASKCCIDGADYSSTYGITTSGNSLNLKFVTKGQYSTNIGSRTYLMESDTKYQMFQLLGNEFTFDVDVSNLGCGLNGALYFVSMDADGGMSKYSGNKAGAKYGTGYCDSQCPRDLKFINGEANVENWQSSTNDANAGTGKYGSCCSEMDVWEANNMAAAFTPHPCTVIGQSRCEGDSCGGTYSTDRYAGICDPDGCDFNSYRQGNKTFYGKGMTVDTTKKITVVTQFLKNSAGELSEIKRFYVQNGKVIPNSES...
5W11_3_k12
2
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445184
P17164
[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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4NI3_5_k12
0
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59413833
Q9UIF8
[CH3][CH0][=CH0][Branch1][=Branch2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][P][=OH0]
CCC(C)=CCC1=C(C)C(=O)C(OC)=C(OC)C1=O
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MAPNIRKSHPLLKMINNSLIDLPAPSNISAWWNFGSLLAVCLMTQILTGLLLAMHYTADTSLAFSSVAHTCRNVQYGWLIRNLHANGASFFFICIFLHIGRGLYYGSYLYKETWNTGVILLLTLMATAFVGYVLPWGQMSFWGATVITNLFSAIPYIGHTLVEWAWGGFSVDNPTLTRFFALHFLLPFAIAGITIIHLTFLHESGSNNPLGISSDSDKIPFHPYYSFKDILGLTLMLTPFLTLALFSPNLLGDPENFTPANPLVTPPHIKPEWYFLFAYAILRSIPNKLGGVLALAASVLILFLIPFLHKSKQRTMTFRP...
3L75_5_k12
2
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8019
Q05512
[CH2][Branch1][Ring2][CH2][OH0][CH3][OH0][H]
COCCO
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VMYYGKGDVFAYRTYLKPLTGVRTIPESPFSGRDHILFGVNVKISVGGTKLLTSFTKGDNSLVVATDSMKNFIQKHLASYTGTTIEGFLEYVATSFLKKYSHIEKISLIGEEIPFETTFAVKNGNRAASELVFKKSRNEYATAYLNMVRNEDNTLNITEQQSGLAGLQLIKVSGNSFVGFIRDEYTTLPEDSNRPLFVYLNIKWKYKNTEDSFGTNPENYVAAEQIRDIATSVFHETETLSIQHLIYLIGRRILERFPQLQEVYFESQNHTWDKIVKVYTEPRPPYGFQCFTVTQEDLP
5YJA_2_k12
0
-2.9
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8172
Q9H2K2
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
NdLdKdPaVdDdAvMvQlCvFcDvClHvTvQvIlEvDvMqHqTcVpGaKpHnAvTvVpNgCcVsHlCfHkDaAcTpEqHqVsEvTaAdSdSsRqRrMrGgEdRdPiVgTgRdMqDaLqEvAsCvAcTvCvHvTvAqQqFvNvSlFqVlEdVwRdHpEvSpHdPpRqLaEfKqAcTpPpTpShRqShPvMlFvDcKqLlIvAaGfHdGlFcAnFlEgHdAhEdPdRtSgHqAlFcMlLlVvDcHqFvVqVrDqRaAaYqGqGrRqFkQdFfKpNdWvQvKcVvTvDpGsMvGqAlVsRvGwAnWvTsVgLmTdDgAnDdPp...
NLKPVDAMQCFDCHTQIEDMHTVGKHATVNCVHCHDATEHVETASSRRMGERPVTRMDLEACATCHTAQFNSFVEVRHESHPRLEKATPTSRSPMFDKLIAGHGFAFEHAEPRSHAFMLVDHFVVDRAYGGRFQFKNWQKVTDGMGAVRGAWTVLTDADPESSDQRRFLSQTATAANPVCLNCKTQDHILDWAYMGDEHEAAKWSRTSEVVEFARDLNHPLNCFMCHDPHSAGPRVVRDGLINAVVDRGLGTYPHDPVKSEQQGMTKVTFQRGREDFRAIGLLDTADSNVMCAQCHVEYNCNPGYQLSDGSRVGMDDRRA...
3SCE_2_k12
0
-4.2
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174
Q9KQH7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SQFMNLEGKVALVTGASRGIGKAIAELLAERGAKVIGTATSESGAQAISDYLGDNGKGMALNVTNPESIEAVLKAITDEFGGVDILVNNAGITRDNLLMRMKEEEWSDIMETNLTSIFRLSKAVLRGMMKKRQGRIINVGSVVGTMGNAGQANYAAAKAGVIGFTKSMAREVASRGVTVNTVAPGFIETDMTKALNDEQRTATLAQVPAGRLGDPREIASAVAFLASPEAAYITGETLHVNGGMYMI
3RRO_1_k12
0
-2.9
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444205
P62695
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7XCB_1_k12
0
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3776
Q9XF47
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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3ZUZ_1_k12
0
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753
P48449
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4ART_1_k12
0
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4BAJ_1_k12
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444205
P00322
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1ARU_1_k12
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92209620
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3TP8_1_k12
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s2
P0A8P2
[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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QKSVLEQLKQVTMVVADTGDFELIKKYKPVDATTNPSLILKAVKEQKYSNLVAETISKVKANNPDLNSDDLVKEIAIEILVSFGIKILDVIEGKVSSEVDARVSFNSATTIDYAKRIIARYESNGIPKDRVLIMIAATWEGIKAAKLLQKEGINCNLTLIFDKAQAKACAEAGVYLVSPFVGRITDWQMQQNNLKTFPAIADDDGVNSVKAIYKLYKSHGFKTIVMGASFRNVEQVIALAGCDALTISPVLLEELKNRDEHLEVKLTQISEADFRWLMNENAMATHKLAEGIRLFTKDTIELENIIKQNL
3TKF_2_k12
0
-4
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174
Q7KYR7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8JYC_1_k12
0
-2.6
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8172
Q97U96
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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SHMIITDVEVRVFRTTTRRHSDSAGHAHPGPAHQVEQAMLTVRTEDGQEGHSFTAPEIVRPHVIEKFVKKVLIGEDHRDRERLWQDLAHWQRGSAAQLTDRTLAVVDCALWDLAGRSLGQPVYKLIGGYRDKVLAYGSIMCGDELEGGLATPEDYGRFAETLVKRGYKGIKLHTWMPPVSWAPDVKMDLKACAAVREAVGPDIRLMIDAFHWYSRTDALALGRGLEKLGFDWIEEPMDEQSLSSYKWLSDNLDIPVVGPESAAGKHWHRAEWIKAGACDILRTGVNDVGGITPALKTMHLAEAFGMECEVHGNTAMNLHV...
4HCH_4_k12
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753
P51449
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DU0_1_k12
0
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174
Q16539
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6B3D_2_k12
0
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5DL9_1_k12
0
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s136
P15700
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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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1UKZ_2_k12
1
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8117
P26839
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4HUS_1_k12
0
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176
Q2YIQ3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3QXB_1_k12
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S0EH60
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1N2I_3_k12
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124886
Q99PI8
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PITLYSVSDGPPSLAVRQALEYLGLEHKLVNVDFGIGEHMTEEFAQKNPQKEIPVLDDNGFLLGESNAILQYLAERYGKDDTIYPKDPMARAVVNHRLCFNLSTYYRYISEYTLAPMFFDYQRTPLGLKKTHIALDNFNTYLKLLGKKYAAGETVTIADFQLVTATMCLEAINFDISPWPLVENWYDTYKLEHPTLWKIVEGGMKELEAFE
7RKA_1_k12
2
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s205
Q06187
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CSC[C@H]1N[C@@H](c2c[nH]c3c2NCNC3N)[C@H](O)[C@@H]1O
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AVKIGIIGGTGLDDPEILEGRTEKYVDTPFGKPSDALILGKIKNVDCVLLARHGRQHTIMPSKVNYQANIWALKEEGCTHVIVTTACGSLREEIQPGDIVIIDQFIDRTTMRPQSFYDGSHSCARGVCHIPMAEPFCPKTREVLIETAKKLGLRCHSKGTMVTIEGPRFSSRAESFMFRTWGADVINMTTVPEVVLAKEAGICYASIAMATDYDCWEEAVSVDRVLKTLKENANKAKSLLLTTIPQIGSTEWSETLHNLKNMAQFSVLLP
1K27_1_k12
1
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967
P37061
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)c1cc(=O)[nH]c(=O)[nH]1
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ADPFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLD...
7S87_1_k12
2
-6.9
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753
P0DOX7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6N35_3_k12
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s822
P49773
[CH2][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCNCC1
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5ED3_1_k12
0
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174
P26664
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ZWY_2_k12
0
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753
Q8GZB6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TSG_1_k12
0
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174
P08799
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1H4M_1_k12
0
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s573
P09147
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4JQL_1_k12
1
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P0C6U8
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1T83_4_k12
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753
Q50LF2
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OCC(O)CO
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4LVI_1_k12
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753
P9WNX1
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6J35_1_k12
0
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124886
P15214
[CH0][=Branch1][C][=OH0][Branch2][Ring1][#Branch2][NH0][Branch1][C][H][C@@H1][Branch1][Ring2][CH2][SH0][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][H]
N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
MdKeLwFeIdSePfGlAdClSsLlAlPlHqIlAlLlRvElTlGvAdDdFyEyAyVwKyVaDdLlAvVqRqKaTtEpAvGgEdDrFvLcTvVlNpPvSvGsKdVdPtAwLdTqLdDpSvGgEhTiLdTdEdNvPlAvIsLqLvYvIsAcDvQvNrPvAvSsGvLqAaPdAdEpGpSdLpDlRrYvRlLvLsSvRlLsSvFcLlGrSpEqFqHvKvAlFcVvPlLlFpAdPdApTrSdDpEvAsKlAvAnAsAlEvSsVnKvNvHvLlAvAvLvDlKvEvLlAvGpRaDlHaYdArGdNhAdFhShVsAsDlIsYsLvYlVs...
MKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSDEAKAAAAESVKNHLAALDKELAGRDHYAGNAFSVADIYLYVMLGWPAYVGIDMAAYPALGAYAGKIAQRPAVGAALKAEGLAMKLFISPGACSLAPHIALRETGADFEAVKVDLAVRKTEAGEDFLTVNPSGKVPALTLDSGETLTENPAILLYIADQNPASGLAPAEGSLDRYRLLSRLSFLGSEFHKAFVPLFAPATSD...
1F2E_1_k12
2
-6.3
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439703
Q6Z8L2
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][N][CH1][=CH1][CH2][OH0][H]
COc1cc(C=CCO)cc(OC)c1O
TdHeYeDeFwVeIfTdEfTeKwVdTdRdLlCnHfEiKdTtIaLtAeVtNvGnQdFfPqGhPdTeIaYeAaRaKaDfDdVkVyIkVyNkVyYfNyQqGdYdKaNwIwTwLkHaWfHfGlVqDlQcPfRlNhPlWcSqDgGtPaEdYlIaTnQfCdPtIqQgPhGrAgNiFdTmYhKiIgIgFgThElEfEaGaTkLaWkWmHaAiHnSdEaFvDrRrAlTgVhHiGdAiIyVhIyHaPhKdRpGpTdVhYdPpYdPdKdPfHpKeEeMdPeIwIeLkGeEfWaWaNsAdDhVvEvQvIqLrLvEvScQvRaTqGlGaDdVg...
THYDFVITETKVTRLCHEKTILAVNGQFPGPTIYARKDDVVIVNVYNQGYKNITLHWHGVDQPRNPWSDGPEYITQCPIQPGANFTYKIIFTEEEGTLWWHAHSEFDRATVHGAIVIHPKRGTVYPYPKPHKEMPIILGEWWNADVEQILLESQRTGGDVNISDANTINGQPGDFAPCSKEDTFKMSVEHGKTYLLRVINAGLTNEMFFAVAGHRLTVVGTDGRYLRPFTVDYILISPGQTMNMLLEANCATDGSANSRYYMAARPFFTNTAVNVDDKNTTAIVEYTDAPPSASAGPPDSPDLPAMDDIAAATAYTAQLR...
6KLI_2_k12
2
-5.3
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679
Q8R464
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEI_1_k12
0
-2
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s753
C3P8N9
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch1][P][NH0][CH2][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Branch2][OH0][H]
O=C(O)C1=CC=CN([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1
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MRKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRDITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
2QTN_2_k12
1
-7.3
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5Y8C_2_k12
0
-2.4
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176
P39075
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2OKF_1_k12
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Q8IL11
[OH0][=S@@][Branch1][C][CH3][CH3]
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6EEE_1_k12
0
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72201004
Q50LF0
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4CHY_3_k12
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679
Q93SX0
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5SAK_2_k12
0
-2.2
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8172
P95125
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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2VZI_2_k12
0
-3.3
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s2
P01857
[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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RTRSIGLVIPDLENTSYTRIANYLERQARQRGYQLLIACSEDQPDNEMRCIEHLLQRQVDAIIVSTSLPPEHPFYQRWANDPFPIVALDRALDREHFTSVVGADQDDAEMLAEELRKFPAETVLYLGALPELSVSFLREQGFRTAWKDDPREVHFLYANSYEREAAAQLFEKWLETHPMPQALFTTSFALLQGVMDVTLRRDGKLPSDLAIATFGDNELLDFLQCPVLAVAQRHRDVAERVLEIVLASLDEPRKPKPGLTRIKRNLYRRGVLSRTRSIGLVIPDLENTSYTRIANYLERQARQRGYQLLIACSEDQPDNE...
8JFV_3_k12
2
-6.1
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17472
P06150
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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6JP7_2_k12
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64960
Q8ZXT3
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3O0X_2_k12
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8058
767002
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
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7CZ9_1_k12
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174
Q9JGL0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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6R0R_2_k12
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174
Q9Y2J2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5RYO_1_k12
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8761
A5UQS8
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O=C(O)CN(CCO)CCO
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3SBI_2_k12
0
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444205
P56726
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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LSHCGRAAHCEPLRYNVCLGSALPYGATTTLLAGDSDSQEEAHGKLVLWSGLRNAPRCWAVIQPLLCAVYMPKCENDRVELPSRTLCQATRGPCAIVERERGWPDFLRCTPDHFPEGCPNEVQNIKFNSSGQCEAPLVRTDNPKSWYEDVEGCGIQCQNPLFTEAEHQDMHSYIAAFGAVTGLCTLFTLATFVADWRNSNRYPAVILFYVNACFFVGSIGWLAQFMDGARREIVCRADGTMRFGEPTSSETLSCVIIFVIVYYALMAGVVWFVVLTYAWHTSFKALGTTYQPLSGKTSYFHLLTWSLPFVLTVAILAVAQ...
6O3C_2_k12
0
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s1049
P06276
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NCC[C@@H]1C[C@H]2CC3=C(C(N)=C4CC=C(Cl)C=C4N3)[C@@H](C1)C2
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6EQQ_5_k12
1
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s63
E1V7V7
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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5KR3_1_k12
1
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s597
P0DP35
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C[C@@H](NCCCNC=CC(c1ccccc1)c1ccccc1)c1ccccc1
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1QIW_1_k12
1
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130215601
P01014
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NC1=C2NCNC2NCN1
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TLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGALGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAA...
4KQF_1_k12
2
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176
P0A2K1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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2NW0_1_k12
0
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163325
P43405
[CH1][=Branch1][Ring2][=CH1][CH1][=OH0][CH2][OH0][H]
O=CC=CCO
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6KAH_1_k12
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753
Q87041
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2BT4_3_k12
0
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1243054
P97438
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6W8A_2_k12
1
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s714
Q8N1Q1
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3VRD_2_k12
1
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447053
P11609
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3GMM_6_k12
0
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753
Q64968
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
2I0A_1_k12
0
-2.7
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s55
Q6P9V9
[CH2][Branch1][N][N@@+1][Branch1][C][H][CH2][CH2][OH0][CH2][CH2][Ring1][#Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CC[NH+]1CCOCC1
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MREIVHIQAGQCGNQIGAKFWEVISDEHGIDPTGSYHGDSDLQLERINVYYNEKYVPRAILVDLEPGTMDSVRSGPFGQIFRPDNFVFGQSGAGNNWAKGHYTEGAELVDSVLDVVRKESESCDCLQGFQLTHSLGGGTGSGMGTLLISKIREEYPDRIMNTFSVMPSPKVSDTVVEPYNATLSVHQLVENTDETYCIDNEALYDICFRTLKLTTPTYGDLNHLVSATMSGVTTCLRFPGQADLRKLAVNMVPFPRLHFFMPGFAPLRALTVPELTQQMFDSKNMMAACDPRHGRYLTVAAIFRGRMSMKEVDEQMLNVQ...
6GWC_1_k12
0
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176
P29476
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4D31_2_k12
0
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s591
P67998
[OH0][C@][Branch1][C][CH3][Branch2][Ring2][#Branch2][NH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][CH0][Branch1][=C][CH0][=CH1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][Ring1][#Branch1][=CH0][Ring1][S][CH0][=NH0][CH1][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH1][Ring1][=Branch2][C@H1][Branch1][Rin...
CN[C@@H]1CCO[C@](C)(n2c(C3=NC4C=CC=CC4=C3)c(C3=CC(=O)NC3)c3ccccc32)[C@@H]1OC
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KIRPECFELLRVLGKGGYGKVFQVRKVTGANTGKIFAMKVLKKAMKAERNILEEVKHPFIVDLIYAFQTGGKLYLILEYLSGGELFMQLEREGIFMEDTACFYLAEISMALGHLHQKGIIYRDLKPENIMLNHQGHVKLTDFGLCKETIEYMAPEILMRSGHNRAVDWWSLGALMYDMLTGAPPFTGENRKKTIDKILKCKLNLPPYLTQEARDLLKKLLKRNAASRLGAGPGDAGEVQAHPFFRHINWEELLARKVEPPFKP
3A60_1_k12
1
-9.6
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8117
P29474
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MKFTVEREHLLKPLQQVSPILGNLLLQVADGTLSLTGTDLEMEMVARVALVQPHEPGATTVPARKFFDICRGLPEGAEIAVQLEGERMLVRSGRSRFSLSTLPAADFPNLDWQSEVEFTLPQATMKRLIEATQFSMAHQDVRYYLNGMLFETEGEELRTVATDGHRLAVCSMPIGQSLPSHSVIVPRKGVIELMRMLDGGDNPLRVQIGSNNIRAHVGDFIFTSKLVDGRFPDYRRVLPKNPDKHLEAGCDLLKQAFARAAILSNEKFRGVRLYVSENQLKITANNPEQEEAEEILDVTYSGAEMEIGFNVSYVLDVLNA...
4N96_1_k12
0
-3.3
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64960
P06010
[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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2OSY_2_k12
2
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753
P16213
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6PUK_1_k12
0
-3
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828139
Q14145
[CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH1][CH0][Branch1][=C][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][H][=CH1][CH1][=CH1][Ring2][Ring1][C]
CC(=O)Nc1cccc(NC(N)=O)c1
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ELRVGLEESELWLRFKELTNEMIVTKNGRRMFPVLKVNVSGLDPNAMYSFLLDFVAADNHRWKYVNGEWVPGGKPEPQAPSCVYIHPDSPNFGAHWMKAPVSFSKVKLTNKLNGGGQIMLNSLHKYEPRIHIVRVGGPQRMITSHCFPETQFIAVTAYQNEEITALKIKYN
5QS3_1_k12
0
-4.5
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