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
s725
Q05097
[NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH2][CH0][=Branch1][C][=SH0][CH1][=CH1][Ring1][#Branch1][Branch1][C][H][CH2][CH2][NH0][NH1][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch1]
CC1=CN(CCNC(=O)C2=CCC(=S)C=C2)NN1
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AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
4CPB_2_k12
2
-5.1
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174
P08039
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TTPTVTVLGLGPMGQALSRALLDAGHTVTVWNRTESKAQALRDRGALSAPTPAAAIAASDLALVNVVDHDAVDAILTAAGDAPAGRTVIGLSSDTPDRARRTAKLVGNVGGRYLDGAIMTPIDTIGTRGASILFAGPQALFDEHRGVLDTLGQLTWVGEDHGRAAAFDMALLDLFWTSVGGFGHALMVARANGIEPSELMPHAHGIVGILSPIFTEVAQRVEDDRHSDASASVSSVASSVRHLIAASREAGVDAGLLEAFRGYVDATVAAGHGDDEISRIASEMTT
6SMT_2_k12
0
-2.8
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447053
B8G5D6
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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6R6V_2_k12
0
-3.4
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s1092
Q54XS1
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][...
NC1=CCN([C@@H]2O[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(=O)N1
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SARKRIVVGVAGGIAAYKACTVVRQLTEAGHSVRVVPTESALRFVGAATFEALSGNPVHTGVFTDVHEVQHVRIGQQADLVVIAPATADLLARAVAGRADDLLTATLLTARCPVLFAPAMHTEMWLHPATVDNVATLRRRGAVVLEPASGTGADSGPGRLPEAEEITTLAQLLLERADALPYDMAGVKALVTAGGTREPLDPVRFIGNRSSGKQGYAVARVLAQRGADVTLIAGNTAGLIDPAGVEMVHIGSATQLRDAVSKHAPDANVLVMAAAVADFRPAHVAAAKSSIDLVRNDDVLAGAVRARADGQLPNMRAIVG...
6TGV_2_k12
1
-7.5
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s1117
P25321
[CH2][Branch2][Ring1][#C][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH1][Branch1][C][CH3][CH2][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH2][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH2][CH2][CH1]...
COC(C)(C)CCC=C(C)CCCC(C)CCCC(C)CCCC[C@@H](C)CCC=C(C)CCCC(C)=CCCC(C)C
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AEYQNIFSQVQVRGPADLGMTEDVNLANRSGVGPFSTLLGWFGNAQLGPIYLGSLGVLSLFSGLMWFFTIGIWFWFQAGWNPAVFLRDLFFFSLEPPAPEYGLSFAAPLKEGGLWLIASFFMFVAVWSWWGRTYLRAQALGMGKHTAWAFLSAIWLWMVLGFIRPILMGSWSEAVPYGIFSHLDWTNNFSLVHGNLFYNPFHGLSIAFLYGSALLFAMHGATILAVSRFGGERELEQIADRGTAAERAALFWRWTMGFNATMEGIHRWAIWMAVLVTLTGGIGILLSGTVVDNWYVWGQNHG
1JGY_3_k12
1
-7.9
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174
P05164
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PNN_1_k12
0
-3.4
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79718
Q8U0R7
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OCCOCCOCCOCCOCCOCCOCCO
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5EIE_6_k12
2
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446996
P95125
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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4D72_2_k12
0
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s107
P56709
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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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2CFM_1_k12
1
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723
A4GCL9
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C=CC(=O)O
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8E9Q_1_k12
2
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s490
P28720
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Cc1ccc(OS(O)(O)O)cc1
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7P8U_1_k12
2
-6.1
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s112
P74102
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8HQ8_1_k12
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472659
Q460N5
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6DIK_1_k12
1
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679
P63018
[OH0][=SH0][Branch1][C][CH3][CH3]
CS(C)=O
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6OTQ_1_k12
0
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3UJB_2_k12
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1K5B_1_k12
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169452747
O24313
[OH0][=CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH2][CH2][NH0][CH2][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH2][CH2][Ring1][=Branch2][CH0][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch2]
CC(=O)N1CCN(CCNC(=O)c2cccc3ccccc23)CC1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLaNpPhNpYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqAaGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPwKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GB1_2_k12
1
-8.1
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8117
P50033
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MKTPITEAIAAADTQGRFLSNTELQAVDGRFKRAVASMEAARALTNNAQSLIDGAAQAVYQKFPYTTTMQGSQYASTPEGKAKCARDIGYYLRMVTYCLVAGGTGPMDEYLIAGLSEINSTFDLSPSWYIEALKYIKANHGLTGQAAVEANAYIDYAINALSMLDAFAKVVAQADARGEFLTNAQFDALSNLVKEGNKRLDAVNRITSNASTIVANAARALFAEQPQLIQPGGNAYTNRRMAACLRDMEIILRYVTYAILAGDSSVLDDRCLNGLRETYQALGTPGSSVAVAIQKMKDAAIAIANDPNGITPGDCSALMS...
6YQ8_1_k12
0
-3
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311
Q9XF47
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
MdTpVdEdPdFdRdNfEdPdIqEdTpFpQpTdEpEvAsRvRvAlMlRvEvAlLlRvRvVlRvEvEvFfGaRaHeYfPaLwYaIaGqGlEdWgVhDaTdKpEdRkMfVwSfLaNfPlSqAfPrSvEtVtVsGyTiTyAhKaAdGfKvAvEnAlEvArAlLlEvAfAqWqKvAlFlKvTcWlKqDvWdPfQlElDvRlSlRvLlLlLvKlAlAlAvLlMlRvRvRcKlRsEnLlElAsTsLlVcYgElVfGnKaNaWnVrElAsSrAlDlVsAsElAlIsDsFlIsEnYlYlAsRvAlAlLvRcYqRgYpPqAnVdEdVdVd...
MTVEPFRNEPIETFQTEEARRAMREALRRVREEFGRHYPLYIGGEWVDTKERMVSLNPSAPSEVVGTTAKAGKAEAEAALEAAWKAFKTWKDWPQEDRSRLLLKAAALMRRRKRELEATLVYEVGKNWVEASADVAEAIDFIEYYARAALRYRYPAVEVVPYPGEDNESFYVPLGAGVVIAPWNFPVAIFTGMIVGPVAVGNTVIAKPAEDAVVVGAKVFEIFHEAGFPPGVVNFLPGVGEEVGAYLVEHPRIRFINFTGSLEVGLKIYEAAGRLAPGQTWFKRAYVETGGKDAIIVDETADFDLAAEGVVVSAYGFQGQ...
2BJK_2_k12
2
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8172
P50120
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8B21_1_k12
0
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8900
P02945
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
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6GAA_7_k12
0
-3.2
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s284
P02699
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH1][=CH1][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
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5PXP_1_k12
0
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s948
E9AE57
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NC1NC(=O)C2=C(NC=C(CNc3ccc(C(=O)N[C@@H](C=CC(=O)O)C(=O)O)cc3)N2)N1
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4FHB_2_k12
1
-8.4
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174
Q6MX39
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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DGENLRPVVIDGSNVAMSHGNKEVFSCRGIKLAVDWFLERGHKDITVFVPAWRKEQSRPDALITDQEILRKLEKEKILVFTPSRRVQGRRVVCYDDRFIVKLAFESDGIIVSNDNYRDLANEKPEWKKFIDERLLMYSFVNDKFMPPDDPLGRHGPSLDNFLRKKDGENLRPVVIDGSNVAMSHGNKEVFSCRGIKLAVDWFLERGHKDITVFVPAWRKEQSRPDALITDQEILRKLEKEKILVFTPSRRVQGRRVVCYDDRFIVKLAFESDGIIVSNDNYRDLANEKPEWKKFIDERLLMYSFVNDKFMPPDDPLGRHG...
7NDI_1_k12
0
-2.9
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679
Q9KQH9
[OH0][=S@][Branch1][C][CH3][CH3]
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8QM1_1_k12
0
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445395
P04746
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5ZF7_1_k12
1
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81462
P09095
[C@@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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7YWK_2_k12
0
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753
P03372
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OCC(O)CO
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2CIO_2_k12
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753
P42212
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OCC(O)CO
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5QU0_2_k12
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124886
B9W4V6
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7KBR_2_k12
0
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s480
Q12657
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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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1M7G_1_k12
1
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8189
P23458
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QN2_3_k12
0
-3.3
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8117
P47811
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4GPQ_2_k12
0
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18609349
P01857
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1Y2X_3_k12
0
-4.5
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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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8S38_5_k12
0
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5288834
Q1LFU5
[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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3MBJ_2_k12
0
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447315
O87605
[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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SPPVLDLGALGQDFAADPYPTYARLRAEGPAHRVRTPEGNEVWLVVGYDRARAVLADPRFSKDWRNSTTPLTEAEAALNHNMLESDPPRHTRLRKLVAREFTMRRVELLRPRVQEIVDGLVDAMLAAPDGRADLMESLAWPLPITVISELLGVPEPDRAAFRVWTDAFVFPDDPAQAQTAMAEMSGYLSRLIDSKRGQDGEDLLSALVRTSDEDGSRLTSEELLGMAHILLVAGHETTVNLIANGMYALLSHPDQLAALRADMTLLDGAVEEMLRYEGPVESATYRFPVEPVDLDGTVIPAGDTVLVVLADAHRTPERFP...
3ZPI_3_k12
0
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439680
P29475
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OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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7BSM_1_k12
0
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700
P40709
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][H]
NCCO
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6VC7_3_k12
0
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s421
Q8AXC6
[NH0][Branch2][Ring2][Ring2][C@@H1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][NH0][CH1][=CH0][Branch1][=C][CH0][=CH1][NH0][Branch1][C][CH3][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH0][Ring2][Ring1][C][Ring1][N][CH2][CH2][NH0][Branch2][Ring2][N][C@@H1][NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][N][C@@][Br...
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NNYSYIDPTQLPYDHKWEFPRNRLSFGKTLGAGAFGKVVEATAQGLIKSDAAMTVAVKMLKPSAHSTEREALMSELKVLSYLGNHENIVNLLGACTHGGPTLVITEYCCYGDLLNFLRRKRDEFVPYDFLTLEHLLSFSYQVAKGMAFLASKNCIHRDLAARNILLTHGNITKICDFGLARDRLPVKWMAPESIFNSVYTFESDVWSYGIFLWELFSLGSSPYPGMPVDSKFYKMIKEGFRMSSPEYAPAEMYDIMKTCWDADPDKRPTFKQIVQDIEKQISE
8PQE_1_k12
1
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14762744
P0DTC1
[NH0][Branch1][#Branch2][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][C@@H1][CH2][CH2][C@H1][Ring1][N][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=Branch2]
O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1ccccc1
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7LDX_2_k12
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174
Q5NFC4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8PND_3_k12
0
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s207
Q99MN1
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1AQV_2_k12
1
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8200
P46881
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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ASPFRLASAGEISEVQGILRTAGLLGPEKRIAYLGVLDPARGAGSEAEDRRFRVFIHDVSGARPQEVTVSVTNGTVISAVELDTAATGELPVLEEEFEVVEQLLATDERWLKALAARNLDVSKVRVAPLSAGVFEYAEERGRRILRGLAFVQDFPEDSAWAHPVDGLVAYVDVVSKEVTRVIDTGVFPVPAEHGNYTDPELTGPLRTTQKPISITQPEGPSFTVTGGNHIEWEKWSLDVGFDVREGVVLHNIAFRDGDRLRPIINRASIAEMVVPYGDPSPIRSWQNYFDTGEYLVGQYANSLELGCDCLGDITYLSPVI...
3WA3_1_k12
0
-2.7
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753
Q8CM25
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAY...
4LEQ_1_k12
0
-3
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2093
P45703
[CH1][=Branch1][#C][=CH1][CH0][=Branch1][#Branch2][=CH1][CH1][=CH1][CH0][=Branch1][Ring1][=CH1][CH3][CH3][CH3][CH0][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@][Ring1][#Branch1][Branch1][C][CH3][CH3]
CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C
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7O8Y_3_k12
1
-11.5
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54579903
P23919
[CH2][Branch2][Ring1][Ring2][CH2][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][CH2][CH2][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][Branch1][C][CH3][=CH1][Ring1][#Branch2]
Cc1cn(CCCC[P@@](=O)(O)OP(=O)(O)O)c(=O)[nH]c1=O
AdRfRfGaAfLeIeVeLeEdGeVfDpRqAlGcKlSvTvQlSlRvKvLqVcEvAvLcCvAcHfRaAeEdLeLdReFfPpEpRlSpTdEpIlGnKvLvLlScVpEdDpHvSvVnHlLlLsFsSlAvNsRlWvEvQcVqPvLvIvKvEvKnLrSvQvGrVyTyLyVyVyDrRdYdAlFlSlGsVlAlFqTsGcAlKvEpNpFdSdLsDvWvCsKnQvPsDqVwGfLgPfKaPgDlLeVyLeFyLrQdLdQdLlAvDlAsAlKpRdGpAdFdGdHdEpRvYnEvNvGsAsFsQrEvRrAsLvRvCsFsHvQvLvMvKvDpTpTv...
ARRGALIVLEGVDRAGKSTQSRKLVEALCAHRAELLRFPERSTEIGKLLSVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAFTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK
2XX3_1_k12
1
-7.4
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176
930765
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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EVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL
4KJX_6_k12
0
-2.5
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s211
P00760
[CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][=C][CH2][NH0][Branch1][C][H][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring2][Ring1][=Branch1]
NC(=[NH2+])c1ccc(CNOCC(=O)O)cc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3A86_2_k12
2
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448124
P9WQ81
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][NH0][Branch1][C][H][H]
C[C@H](N)C(=O)CCCCCC(=O)O
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LTPEQIIAVDGAHLWHPYSSIGREVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAV...
4CXQ_1_k12
2
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446996
C0HK20
[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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2ARX_1_k12
0
-3.1
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444205
Q8Y8D7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7LAG_1_k12
0
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753
O11283
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MZ0_2_k12
0
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8117
P00740
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7AJP_2_k12
0
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62551
P33981
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3HMN_2_k12
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Q06187
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679
P04058
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6O1H_1_k12
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Q7NDN8
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OCC(O)CO
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2BFL_1_k12
0
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753
A0A2P1GIY2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLLGAEEKEYHAEGGKVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMRKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDERMHLPSPTDSNFYRALMDEEDMDDVVD
8D73_1_k12
0
-3.2
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176
P09147
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3JZE_4_k12
0
-3.2
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81596
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7FMQ_1_k12
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753
Q6WNP1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8CDA_1_k12
0
-4.1
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s613
P09211
[C@@H1][Branch1][N][CH2][SH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH2]...
N[C@@H](CCC(=O)N[C@H](CSCc1ccccc1)C(=O)N[C@@H](C(=O)O)c1ccccc1)C(=O)O
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PYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEA...
10GS_1_k12
1
-8.3
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s582
P12011
[CH1][Branch2][Ring1][=C][NH0][Branch1][C][H][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][#Branch2][CH0][Branch1][N][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][=CH0][Branch1][=Branch1][OH0][CH2][C...
COc1ccccc1OC1=C(OCCO)NC(=C2NC=CCN2)NC1NS(=O)(=O)c1ccc(C(C)(C)C)cc1
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CQGPIEIKETFKYINTVVSCLVFVLGIIGNSTLLYIIYKNKCMRNGPNILIASLALGDLLHIVIDIPINVYKLLAEDWPFGAEMCKLVPFIQKASVGITVLSLCALSIDRYRAVASWSRIKGIGVPKWTAVEIVLIWVVSVVLAVPEAIGFDIITMDYKGSYLRICLLHPVQKTAFMQFYATAKDWWLFSFYFCLPLAITAFFYTLMTCEMLRKLNDHLKQRREVAKTVFCLVLVFALCWLPLHLARILKLTLYNQNDPNRCELLSFLLVLDYIGINMASLNSCANPIALYLVSKRFKNAFKSALCNIFEMLRIDEFNQD...
5XPR_1_k12
1
-8
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52944544
P12581
[CH1][=CH1][NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][NH0][Ring1][N][H]
NC(=O)C1=CNC=CN1
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GPAIGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTIFDAKRLIGRKFEDATVQSDMKHWPFRVVSEGGKPKVQVEYKGETKTFFPEEISSMVLTKMKEIAEAYLGGKVHSAVITVPAYFNDSQRQATKDAGTITGLNVLRIINEPTAAAIAYGLDKKGGEKNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVSHLAEEFKRKHKKDIGPNKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGVDFYTSITRARFEELNADLFRGTLEPVEKALRDA...
5FPD_1_k12
0
-3.7
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s699
P97477
[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][#Branch2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Ring2][CH2...
NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3OP(=O)(O)O)C2NCN1
PdLdRdLdLdSdSdVdHdYdLdTdGvEcLpPcQvLlYvDdYdPdDpDdGfTfWaLeReAeNeFaIeSaSeLpDvGfGfArTdVcTvSnGvAvMlAdGdPpGvDnRvFvVvFvNlLsLlRqElLrAfDqVeIeVeVeGeVvGvTvVqRcVwRdMdGdVpVvQsRqQvHvRqQvAvRvGpQhShEsVgPhQaLyAeIyVeTdRlSvGlRpLdDaRcDpMgApVvFqTpRpTdEpMdAaPhLeVyLeTyTfTqAvVcAqDvDvTsRcQvRrLcApGpLrAyEhVyIdAhCqSdGdDpDdPrGnTgVhDdEvAvVsLvVqSvQv...
PLRLLSSVHYLTGELPQLYDYPDDGTWLRANFISSLDGGATVTSGAMAGPGDRFVFNLLRELADVIVVGVGTVRVRMGVVQRQHRQARGQSEVPQLAIVTRSGRLDRDMAVFTRTEMAPLVLTTTAVADDTRQRLAGLAEVIACSGDDPGTVDEAVLVSQLAARGLRRILTEGGPTLLGTFVERDVLDELCLTIAPYVVGGLARRIVTGPGQVLTRMRCAHVLTDDSGYLYTRYVKT
4XT6_1_k12
1
-8.4
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P83958
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P11838
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898442
P47811
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COC(=O)Nc1cccc(NC(=O)OC)c1
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6SOI_2_k12
0
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447315
P00327
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O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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7Q07_1_k12
0
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s526
Q06187
[CH3][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][=CH0][Branch1][=Branch1][CH2][NH0][Ring1][Branch2][H][CH2][OH0][CH0][Ring1][Branch2][=OH0]
CC1=C(O)C2=C(CN1)COC2=O
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TERLAGKTALVTGAAQGIGKAIAARLAADGATVIVSDINAEGAKAAAASIGKKARAIAADISDPGSVKALFAEIQALTGGIDILVNNASIVPFVAWDDVDLDHWRKIIDVNLTGTFIVTRAGTDQMRAAGKAGRVISIASNTFFAGTPNMAAYVAAKGGVIGFTRALATELGKYNITANAVTPGLIESDGVKASPHNEAFGFVEMLQAMKGKGQPEHIADVVSFLASDDARWITGQTLNVDAGMVRH
3RWB_2_k12
2
-6.6
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12388
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5H2O_8_k12
0
-4.2
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753
A0A0M0ELU2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SMSKGPAVGIDLGTTYSCVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKVGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEK...
5AQS_1_k12
0
-3.8
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s663
P00517
[NH0][Branch1][C][H][CH1][Branch2][Ring1][P][C@@H1][CH2][CH2][NH0][Branch2][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][OH0][NH0][Ring1][=Branch2][H][CH2][Ring1][P][CH1][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][...
COc1cccc(NC2=CC([C@@H]3CCN(C(=O)C4=C(N)NON4)C3)NC(C)=C2)c1
KdLpPlYaKdVaAdDdIlGvLlAqAvWvGlRvKvAlLlDvIvAlEvNlElMqPlGlLlMvRvMlRlEvRvYaSlAvSvKlPlLcKaGvAaRqIeAeGeCeLaHqMlTdVsElTvAlVsLlIvEvTsLnVvTsLsGrAyEqVyQaWySeSyCnNdIqFaSrThQdDrHnAsAvAsAnIcAvKvAvGrIhPhVyYyAhWyKgGhEdTdDpEvEsYrLvWvCrIsEvQvTsLqYaFdKpDvGgPgLgNqMeIyLeDyDeGqGcDpLnTvNvLcIcHlTpKpYnPvQvLcLlPvGsIhRlGeIySeEyEaTdTpTnGnVvHvNv...
KLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKP...
5W49_3_k12
1
-8.7
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s57
P51570
[CH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][=CH0][Branch1][C][FH0][CH1][=CH0][NH0][Branch1][C][H][CH1][Branch2][Ring1][O][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][=N][OH0][C@@H1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][CH2][Ring1][#Branch1][=CH1][CH1][=CH1][Ring1][S][...
C[C@@H]1CCCC[C@@H]1Oc1cccc(C2Nc3cc(F)c(C(N)=[NH2+])cc3N2)c1O
IdIaGdGfEfFfTdTfIlElNvQvPqWqFkAkAwIkYwRfRaHdRdGvGgSdViTgYtVqCeGiGwSgLaMaSdPqCfWkVtIkSfAwTlHvCsFpIvDvYpPvKpKqEqDgYmIkVmYkLgGrRaSfRfLdNpSdNrTdQpGpEiMaKiFwEgVfEpNdLkIaLhHdKdDpYfSdAqDdTpLwAdHtHpNsDtImAiLmLtKgItRaSgKvEvGgRgCgAdQdPdSdRsTnIhQdThIaChLaPdSaMaYpNaDaPdQdFwGvTfSkCwEkIaTkGfFqGaKdEnAfSlTpDdYpLdYtPgEgQgLiKgMmThViVwKt...
IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLMSPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTICLPSMYNDPQFGTSCEITGFGKEASTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDACQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
1O5C_2_k12
1
-9.5
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7118
Q8XBI9
[CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][#Branch2][CH2][OH0][H]
COc1ccc(CO)cc1OC
SdMaAfQfSfTpVqLaPdMdHdCfLfYkGkIkFkLwEfGfNaLwKlIdQfKlNpDrQvEvGlLlKvKlFvKlDvNlIlKvKvFlTvLvEvLqDvEvIcDcKvIvScPvQqSfRsIkGtGkAfIkCwFfSaSpDvIcWvDsTsVnTdKpKpIaSdKdPdKvEfLgKdSkVpNvTvLvSvSvYqMaPaGaTeSdQaRyDgImLmImHmImItStDnRdMvDvTvCnFvKvLsAvQvDvTsMcRvNsFcGdEpDnQtLtDdItKdQdEiIfHmGfFgRaRdVpEqEsRaDwLvTlDqFaIrDpGcTpEpNaPdDhGhDdEpLv...
SMAQSTVLPMHCLYGIFLEGNLKIQKNDQEGLKKFKDNIKKFTLELDEIDKISPQSRIGGAICFSSDIWDTVTKKISKPKELKSVNTLSSYMPGTSQRDILIHIISDRMDTCFKLAQDTMRNFGEDQLDIKQEIHGFRRVEERDLTDFIDGTENPDGDELRTQYGLVAAGQPNEFGSYVFTQRYVHNLKKWYPEPLSVQQDTVGRTKKDSIEIPRDKRPITSHVSRTDLSENGKDLKIVRQSLPYGQITGEKGLMFIAYACSLHNIEKQLQSMFGQLDGKHDLLLKYTTPVTGSFYFAPSKKELLELSMAQSTVLPMHCL...
7ODZ_1_k12
0
-4.3
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s2
Q8I914
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OCCN1CCN(CCS(O)(O)O)CC1
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2F9R_1_k12
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753
Q8U3H1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5BOX_2_k12
0
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753
Q93F76
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MNA_1_k12
0
-4
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1567
P04825
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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1IJN_1_k12
0
-2.3
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447315
Q01781
[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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ATFEIVNRCSYTVWAAASKGDAALDAGGRQLNSGESWTINVEPGTNGGKIWARTDCYFDDSGSGICKTGDCGGLLRCKRFGRPPTTLAEFSLNQYGKDYIDISNIKGFNVPMNFSPTTRGCRGVRCAADIVGQCPAKLKAPGGGCNDACTVFQTSEYCCTTGKCGPTEYSRFFKRLCPDAFSYVLDKPTTVTCPGSSNYRVTFCPTA
5LH7_1_k12
0
-2.7
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444205
P16094
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
4L66_1_k12
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s58
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5K42_1_k12
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445675
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8SYB_1_k12
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17802280
P0A2K1
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6DUC_4_k12
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90655273
Q8J136
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OS(O)(O)CCN1CCOCC1
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3K4C_2_k12
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8117
O14757
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5RDB_3_k12
0
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174
P20813
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GKLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKHFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPRDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMP...
4RQL_3_k12
0
-2.6
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8200
P68136
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GMTKPKEPTALDLPMADPLPDETQKYFEICQEKLGMVPNVLKAYAFNVEKLNAFTAMYNDLMLGESQLSKLEREMIAVVVSSINKCFYCLVAHGAAVRQLSGDPQLGEMLVMNYRVAPLDARQRVMLDFAAKMTRASAEIEEADREVLRSHGFNDRDIWDIANVTGFFNMTNRVASATAMMPNAEYHGQFR
2PFX_2_k12
0
-3
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176
P00798
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
MdAdTdGaDdEqRcFcYlAqEpHpLvMlPvTvLvQvGvLvLdDpPpEvSvAvHlRvLvAvVlRvFcTlSlLvGlLvLhPhRqApRpFdQdDqSdDpMqLqEwVfRdVaLqGnHaKiFfRsNhPqVeGeIaAdAeGpFsDaKaHqGlErArVqDvGsLrYvKrMlGvFgGsFeVyEeIyGhSqVaTwPaKaPaQdEqGfNdPdRpPpRfVkFaRdLqPpEvDqQlAkViIfNgRqYrGgFrNhShHnGhLlSvVnVsElHvRvLlRvAvRcQqQvKvQqAvKvLsTrEvDvGrLyPfLyGeVyNeLyGaKyNdKlTpSdVp...
MATGDERFYAEHLMPTLQGLLDPESAHRLAVRFTSLGLLPRARFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPKPQEGNPRPRVFRLPEDQAVINRYGFNSHGLSVVEHRLRARQQKQAKLTEDGLPLGVNLGKNKTSVDAAEDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDGLRRVHRPAVLVKIAPDLTSQDKEDIASVVKELGIDGLIVTNTTVSRPAGLQGALRSETGGLSGKPLRDLSTQTIREMYALTQGRVPIIGVGGVSSGQDALEKIRAG...
2PRL_1_k12
0
-2.5
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s399
P0DOX7
[CH0][Branch2][Ring1][#C][NH0][Branch1][C][H][C@H1][Branch1][C][CH3][CH0][=CH1][CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][N][=Branch1][C][=OH0][CH0][=CH1][NH0][Branch1][C][H][CH1][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch1][CH1][Branch1][=Branch1][C@@H1]...
CC(C)C1NOC2NC=C(C(=O)N[C@H](C)c3cccc(S(N)(=O)=O)c3)C=C21
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7AVI_1_k12
1
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