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
130215601
Q9I685
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H]
NC1=C2NCNC2NCN1
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GFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIQTGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEI...
8CFY_1_k12
2
-6.2
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5997
P34971
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][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=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DYKDDDDANIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAASQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAES...
7BTS_4_k12
2
-6.1
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5288834
Q9Y697
[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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7DIO_2_k12
0
-3.7
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[0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P0AEX9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SEY_3_k12
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753
P14489
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8F4T_1_k12
0
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444205
A0A024SH76
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1QJW_4_k12
0
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134717373
Q8N6T7
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5Y2F_4_k12
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64960
P02185
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1DO4_2_k12
0
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s993
P11838
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C[N@H+](Cc1ccccc1)[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH3+])[C@@H]1O
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5QB9_3_k12
1
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702
E4QP00
[OH0][Branch1][C][H][CH2][CH3]
CCO
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1J0O_1_k12
0
-1.8
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s291
P28720
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CNC1Nc2ccc(NC(N)=[NH2+])cc2N1
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RPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGEGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLKPLDSECHCAVCQKWSRAYIH...
5J9O_2_k12
1
-7.7
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79015
Q9BV86
[CH2][Branch1][C][OH1][OH0][H]
OCO
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7FXK_1_k12
0
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445395
P0DTC1
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
VdFdDdPpRlAvLvRvDlAvFvGlAqFdAkTfGfVkTkVkVkTwAdSaDfApAvGrKhPiIdGiFaTiAfNgSqFkTdSfVdSdLdDvPqPgLkLiLkVtCkLdAfKpSpSdRpNcYvEvSrMvTvSpAdGfRkFmAkIiNfVgLaSfEpTvQcKpDvVlSnNlTlFrAfRdPdVdEdDdRsFvAvApVfDdWwRdLqGdRpDvGgCiPtIyFtSpDpVtAqAkWmFfEiCwSgMwQdDdIwIdEdAdGpDrHiViImItImGtRgVgTpAdFmEdNgSdGpLgNhGtLwGmYgAgRrGlGgYtFdThPpRvLvAvGvKl...
VFDPRALRDAFGAFATGVTVVTASDAAGKPIGFTANSFTSVSLDPPLLLVCLAKSSRNYESMTSAGRFAINVLSETQKDVSNTFARPVEDRFAAVDWRLGRDGCPIFSDVAAWFECSMQDIIEAGDHVIIIGRVTAFENSGLNGLGYARGGYFTPRLAGKAVSAAVEGEIRLGAVLEQQGAVFLAGNETLSLPNCTVEGGDPARTLAAYLEQLTGLNVTIGFLYSVYEDKSDGRQNIVYHALASDGAPRQGRFLRPAELAAAKFSSSATADIINRFVLESSIGNFG
3RH7_1_k12
1
-10.5
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s305
P29475
[NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch2][CH2][CH2][CH1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH0][Branch1][C][CH3][=CH1][Ring1][O][=CH1][CH0][Branch1][P][CH0][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH1][Ring1][#Branch2][=CH1][Ring2][Rin...
CNCc1cccc(C2=CNCC(CCC3C=C(C)C=C(N)N3)=C2)c1
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RFLKVKNWETEVVLTDTLHLKSTLETGCTEYICMGSIMHPATKDQLFPLAKEFIDQYYSSIKRFGSKAHMERLEEVNKEIDTTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKPPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFEWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMNLDMRKTSSLWKDQ...
6AV3_1_k12
1
-9.2
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44567299
O29816
[CH0][Branch1][N][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring2][Ring1][Branch1]
CCCCCCCC(=O)c1cc(O)c(O)c(O)c1
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PANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLSGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGKLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVLITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGASCLSRLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
4WHG_2_k12
2
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11005
P27707
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5W7D_3_k12
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24139
P01556
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5ELC_2_k12
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4FWR_1_k12
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8117
Q460N5
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6WE3_2_k12
0
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s729
P11309
[SH0][CH0][Branch2][Ring1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH1][=CH0][Ring2][Ring1][Ring2][CH0][=CH1][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][#Branch1][CH1][=CH1][NH0][Ring1][Branch1][H]
NC[C@@H](NC(=O)c1ccc(C2=CCNc3[nH]ccc32)s1)c1ccccc1
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3E87_1_k12
1
-9.6
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13455857
Q7SFB0
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C[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O
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7DFS_2_k12
2
-5.5
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439352
P04035
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444205
Q9Y5H4
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5SZL_3_k12
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3SZ8_1_k12
0
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8117
Q16658
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6CSP_2_k12
0
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s635
Q91MA7
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[NH3+]CC(=O)NC1NC=CS1
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5S1M_1_k12
0
-4.3
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177
P56817
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQNCESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGFNLANTARCWTYLTGVILGKTLSSEIPD...
4QA6_2_k12
0
-2.2
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409191
Q16881
[CH1][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Ring1][Branch2][NH0][Branch1][O][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][C][H][H][H]
COc1ccc(NC(=O)CN)cc1
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GTSQWLRKTVDSAAVILFSKTTCPYCKKVKDVLAEAKIKHATIELDQLSNGSAIQKCLASFSKIETVPQMFVRGKFIGDSQTVLKYYSNDELAGIVNESKYDYDLIVIGGGSGGLAAGKEAAKYGAKTAVLDYVEPTPIGTTWGLGGTCVNVGCIPKKLMHQAGLLSHALEDAEHFGWSLDRSKISHNWSTMVEGVQSHIGSLNWGYKVALRDNQVTYLNAKGRLISPHEVQITDKNQKVSTITGNKIILATGERPKYPEIPGAVEYGITSDDLFSLPYFPGKTLVIGASYVALECAGFLASLGGDVTVMVRSILLRGFD...
8PLI_2_k12
0
-4.3
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6503
Q9ZAG3
[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
EdVwQaLkVaQkSdGaAaEaVeRaNaPqGqAaSkVdKkViSkCiKaAiSdGdYdTqFlTqSpYwAkIkHwWkVwRkQdAaPvGpHdRdLiEgWtVaGwRiIaNrTqDnNpGgNdTiKdYgSdQpKvFqHpGpRfVwAdLwSgRyDdTnSvArSsTmTiYmMiDmLgSgSnLdNdSqErDpTfAtVwYmYkCmAfRtAwFdYdYdSdSpGdViMdFgDdSyWiGyQpGtAyLtVyTgVhSdSpAdPdTfKdAaPwDdVkFdPkIdIkSdGaCwRlHaPhKpDdNqSdPfViVkLiAkCiLkItTwGdYgHdPdTdSdVkTd...
EVQLVQSGAEVRNPGASVKVSCKASGYTFTSYAIHWVRQAPGHRLEWVGRINTDNGNTKYSQKFHGRVALSRDTSASTTYMDLSSLNSEDTAVYYCARAFYYSSGVMFDSWGQGALVTVSSAPTKAPDVFPIISGCRHPKDNSPVVLACLITGYHPTSVTVTWYMGTQSQPQRTFPEIQRRDSYYMTSSQLSTPLQQWRQGEYKCVVQHTASKSKKEIFRWPESP
8OJT_2_k12
0
-3.2
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P05202
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8AXH_1_k12
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s646
Q16875
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NCc1ccc(NC(=O)C2=C(O)C=CCN2CC2NC=CN2Cc2ccccc2)cc1
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4D8N_1_k12
1
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18757515
Q02899
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH2][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2]
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1OYB_2_k12
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s818
Q8AXC6
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6XVB_1_k12
1
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753
P47016
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4HG3_3_k12
0
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s580
Q08881
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7VHE_1_k12
0
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8117
P0DTU3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6C09_5_k12
0
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s767
P10533
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5JSM_4_k12
1
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s577
O94197
[CH2][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1CCOCC1
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3B2S_2_k12
0
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5232593
Q9H930
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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6NAL_1_k12
0
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12000813
P0DOX7
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@H](C(=O)O)C[C@@H]1O
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1USR_4_k12
2
-6.6
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90655273
Q7DNA1
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
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EQCGAQAGGARCPNCLCCSRWGWCGTTSDFCGDGCQSQCSGCDGVGSIVPRDLFERLLLHRNDGACPARGFYTYEAFLAAAAAFPAFGGTGNTETRKREVAAFLGQTSHETTGGWPTAPDGPFSWGYCFKQEQNPPSDYCQPSPEWPCAPGRKYYGRGPIQLSFNFNYGPAGRAIGVDLLSNPDLVATDATVSFKTALWFWMTPQGNKPSSHDVITGRWAPSPADAAAGRAPGYGVITNIVNGGLECGHGPDDRVANRIGFYQRYCGAFGIGTGGNLDCYNQRPFN
2DKV_1_k12
0
-3.2
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s48
Q9BPX1
[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...
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5L7T_2_k12
1
-12.2
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s1034
Q2G1N2
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4MP8_2_k12
1
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679
P00720
[OH0][=S@@][Branch1][C][CH3][CH3]
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5HTC_4_k12
0
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447315
M9XB82
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2QP8_2_k12
0
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439680
Q6P9V9
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OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
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3MIT_1_k12
0
-4.4
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445395
Q81E02
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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1YOA_2_k12
1
-9.6
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s820
P0ABQ6
[ClH0][CH0][=CH0][Branch1][#Branch2][NH0][CH2][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][H][NH0][Ring2][Rin...
NC(=[NH2+])NC(=O)C1=C(N)NC(N2CCCCCC2)=C(Cl)N1
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IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
5ZA7_1_k12
1
-8.9
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s578
P11838
[C@@H1][Branch1][O][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][SH0][Ring1][=Branch1][CH1][=CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][NH0][Branch1][C][H][NH0][Ring1][P][H]
CNC(=O)C1=C[C@@H](c2ccc(C)s2)NN1
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7PJ7_1_k12
2
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757
Q9YHT2
[CH0][=Branch1][C][=OH0][Branch1][Ring2][CH2][OH0][H][OH0][H]
O=C(O)CO
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TSRIKKFSIYRWDPDKPGDKPRMQTYEVDLNKCGPMVLDALIKIKNELDSTLTFRRSCREGICGSCAMNIAGGNTLACTKKIDPDLSKTTKIYPLPHMYVVKDLVPDLSNFYAQYKSIEPYLKKKDESKQGKEQYLQSIEDRQKLDGLYECILCACCSTSCPSYWWNGDKYLGPAVLMQAYRWMIDSRDDYTEERLAQLQDPFSLYRCHTIMNCTRTCPKGLNPGKAIAEIKKMMATYKESSKAASLHWTSERAVSALLLGLLPAAYLYPGPAVDYSLAAALTLHGHWGLGQVITDYVHGDTPIKVANTGLYVLSAITFT...
6MYR_2_k12
0
-3.8
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126456386
Q56078
[NH0][Branch1][N][CH0][Branch1][Branch2][NH0][CH1][=CH1][CH1][=CH1][Ring1][Branch1][=OH0][Branch1][C][H][CH2][CH0][=CH1][OH0][CH1][=CH1][Ring1][Branch1]
O=C(NCc1ccoc1)n1cccc1
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GDDRELAILATAENLLEDRPLADISVDDLAKGAGISRPTFYFYFPSKEAVLLTLLDRVVNQADMALQTLAENPADTDRENMWRTGINVFFETFGSHKAVTRAGQAARATSVEVAELWSTFMQKWIAYTAAVIDAERDRGAAPRTLPAHELATALNLMNERTLFASFAGEQPSVPEARVLDTLVHIWVTSIYGE
5J1U_1_k12
1
-8.4
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679
P84793
[OH0][=S@][Branch1][C][CH3][CH3]
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8CFQ_4_k12
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174
P51159
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QU2_4_k12
0
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s717
A3M846
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6GYX_1_k12
1
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444205
P22832
[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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KQEVTQIPAALSVPEGENLVLNCSFTDSAIYNLQWFRQDPGKGLTSLLLIQSSQREQTSGRLNASLDKSSGRSTLYIAASQPGDSATYLCAVSNFNKFYFGSGTKLNVKPNIQNPDPAVYQLRDDKSVCLFTDFDSQTNVSQSKDSDVYITDKCVLDMRSMDFKSNSAVAWSNKSDFACANAFNNSIIPEDTFFPSP
7N2P_1_k12
2
-5.3
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s589
Q9Y6D6
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@H1][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ri...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H]3CO[P@](=O)(O)O[C@H]4[C@@H](O)[C@H](N5CNC6=C5NC(N)NC6=O)O[C@@H]4CO[P@](=O)(O)O[C@H]3[C@H]1O)CN2
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MRYRPFGSTGVAVSALTLRLADNPRLRANDWRALVFTALENGVNSFQIDGDAPELLKGAGEAFASVERHLLFLTWRLRGDAKQLGPHTLDALKRSAFEGLSLDYLDLLLINDPQSASLPMAFESGLQDLQKGRALRGLGVASRGDIDPGLLANDLVTAVSSPYNLSSGWAERHRIRQASQNNFAVIGEDFWPQALRELADVGGYEFLTNTPGWSAEDICLGYALTEPSLATVRVTADNRQEIERLAAVVERDLPTGVCAQIEMARFSAQE
7B0E_2_k12
1
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7127781
Q3UHJ0
[CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH0][Branch1][Branch2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][CH1][=CH1][Ring1][#C]
CNCc1ccc(-c2cccs2)cc1
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7GRS_2_k12
2
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Q7A4Y4
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6SF7_2_k12
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P50033
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P29476
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5AD4_1_k12
0
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64960
P08337
[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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4ZMA_4_k12
0
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753
Q6P988
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLTGQPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRS...
7B8N_1_k12
0
-3.7
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s133
249303
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6F3D_1_k12
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107883
Q0ZQK6
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1XHY_1_k12
1
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s596
P02768
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NC1NC2=C3C=CC(NCCO)=CC3NC(Cc3ccc4c(c3)OCO4)N2N1
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4CWS_1_k12
1
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753
Q0PA35
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5SJW_1_k12
0
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdLdIdVpPqYdNkLdPwLaPqGlGfVdVdPaRqMkLkIkTkIwLkGwTaVfKaPaNpAwNaRkIkAwLkDfFqQdRlGvNpDkVgAfFwHiFwNmPwRgFcNcEdNpNhRaRtVkIiVwCiNfTiKaLdDpNnNrWtGdRdEiEdRiQfSrVdFhPpFhEdShGgKgPiFkKmIwQmVwLgVdEhPpDfHwFtKwViAdVmNpDpAhHtLgLdQtYgNgHgRpVpKdKsLrNsEsIsStKmLmGtIiShGtDrIiDgLtTdSdAiSdYmTdMgId
MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTKLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
7BE3_3_k12
0
-3.1
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8117
P02699
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
MdKaAaDaAwVaKdIpAdDvGqVkYtWwVlGkVfLwDqWqDpIaRqMdYdHdGqYdTgLdNrGtTkTiYqNtAwYmLwVgFqGaDpDaKfViAeLiIeDfNyTaYaPaGpTgScApQsMsWlGnRhIlKvDnAsCcEvKvEvGvRhEdFsKdIhDqVaIyVeQyNqHdVqEdKrDrHgScGnAcLvPlEvInHcKvKvFvPqEnArPeIyYeCwTaEpVvAsVvEvGsLnVcKvHvFpPvSsLcKvGvAgPrFyKdVhVdKeSaLqEdSwIdDhLnGhGpKwTiLwTgFkLyEdAqPaLcLpHpWhPrDgSgMiFwTiLa...
MKADAVKIADGVYWVGVLDWDIRMYHGYTLNGTTYNAYLVFGDDKVALIDNTYPGTSAQMWGRIKDACEKEGREFKIDVIVQNHVEKDHSGALPEIHKKFPEAPIYCTEVAVEGLVKHFPSLKGAPFKVVKSLESIDLGGKTLTFLEAPLLHWPDSMFTLYAEEGILFSNDAFGQHLCFTQRFDHEIPENILMDANQKFYANLITPLSKLVLKKFKEVIELGLLEKIKMIAPSHGQIWTDPMKVIGAYQDFATGKCKDKVTIVYDTMHGSTQKMAHAFAEGIMSEGVDVKMYFLHNDERSEIVKDILDSKAFLLGAPTIY...
6ZK8_1_k12
0
-4
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753
P63018
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SPAVGIDLGTTYSWVGVFQHGKVEIIANDQGNRTTPSYVAFTDTERLIGDAAKNQVAMNPTNTVFDAKRLIGRRFDDAVVQSDMKHWPFMVVNDAGRPKVQVEYKGETKSFYPEEVSSMVLTKMKEIAEAYLGKTVTNAVVTVPAYFNDSQRQATKDAGTIAGLNVLRIINEPTAAAIAYGLDKKGAERNVLIFDLGGGTFDVSILTIEDGIFEVKSTAGDTHLGGEDFDNRMVNHFIAEFKRKHKKDISENKRAVRRLRTACERAKRTLSSSTQASIEIDSLYEGIDFYTSITRARFEELNADLFRGTLDPVEKALRDA...
6B1N_1_k12
0
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753
P0DTC1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KJX_1_k12
0
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445395
P9WFX1
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5URG_2_k12
1
-10.2
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57449
Q58999
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCC[C@@H](N)C(=O)O
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KNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTHEEHRTCIEIAVETCKGTKVKVLAGAGSAATHEAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGFKNIIIGAMTALITPFKNGKVDEQSY...
7KK1_1_k12
2
-5
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174
P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdVkAdLkGpAaTqReVaIeYaPeApGpQdKqQkEdQkLiAkVmTwNdNaDfEqNqSfTkYwLkIkQaSkWfVkEfNfApDvGrVhKtDdGpRqFkIdVkTpPpPrLiFdAmMdKhGgKtKdEmNdTiLiRiIiLgDgAnTnNvNpQpLdPdQqDqRaEkSgLkFmWkMiNkViKkAiIhPgSdMdDdKdSdKdLdTpEdNdTdLdQgLdAiIdIiSdRiIhKiLyYiYhRhPhApKpLhApLdPdPqDvQpAqAvEqKpLwRaFwRdRdSdAqNwSkLiTkLiIaNgPqThPrYyYwLwTfVkTaEqLkNaAqGpTpRd...
GVALGATRVIYPAGQKQEQLAVTNNDENSTYLIQSWVENADGVKDGRFIVTPPLFAMKGKKENTLRILDATNNQLPQDRESLFWMNVKAIPSMDKSKLTENTLQLAIISRIKLYYRPAKLALPPDQAAEKLRFRRSANSLTLINPTPYYLTVTELNAGTRVLENALVPPMGESTVKLPSDAGSNITYRTINDYGALTPKMTGVMEH
7B0W_2_k12
0
-3.2
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176
Q8BHN3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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ADVPAGVQLADKQTLVRNNGSEVQSLDPHKIEGVPESNVSRDLFEGLLISDVEGHPSPGVAEKWENKDFKVWTFHLRENAKWSDGTPVTAHDFVYSWQRLADPNTASPYASYLQYGHIANIDDIIAGKKPATDLGVKALDDHTFEVTLSEPVPYFYKLLVHPSVSPVPKSAVEKFGDKWTQPANIVTNGAYKLKNWVVNERIVLERNPQYWDNAKTVINQVTYLPISSEVTDVNRYRSGEIDMTYNNMPIELFQKLKKEIPNEVRVDPYLCTYYYEINNQKAPFNDVRVRTALKLALDRDIIVNKVKNQGDLPAYSYTPP...
1B32_1_k12
0
-2.6
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753
O60885
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdTdDaKeIeAeVeLeLfGqGeTpSdApEcRsEvVlSrLvNqSqGsAvAlVlLqAvGlLqRvEvGvGvIhDnAyYdPyVdDyPvKvEpVdDvVvTlQcLpKvSvMvGpFgQaKaVyFeIqAsLyHfGfRpGpGgEqDqGlTpLvQlGvMsLcEvLvMvGvLhPwYyTfGkSfGhVrMqAlSsAnLqSqMqDfKqLvRnSlKvLvLlWcQvGvAvGvLaPfVaAfPqWkVdAkLdTfRlAvEcFvEvKvGpLpSdDpKvQrLvAvEsIlSvAvLlGpLpPwVkIkVkKaPaSrRgEdGdSqSqVqGlMiSdKiVrVgAdEv...
MTDKIAVLLGGTSAEREVSLNSGAAVLAGLREGGIDAYPVDPKEVDVTQLKSMGFQKVFIALHGRGGEDGTLQGMLELMGLPYTGSGVMASALSMDKLRSKLLWQGAGLPVAPWVALTRAEFEKGLSDKQLAEISALGLPVIVKPSREGSSVGMSKVVAENALQDALRLAFQHDEEVLIEKWLSGPEFTVAILGEEILPSIRIQPSGTFYDYEAKYLSDETQYFCPAGLEASQEANLQALVLKAWTTLGCKGWGRIDVMLDSDGQFYLLEANTSPGMTSHSLVPMAARQAGMSFSQLVVRILELAD
4C5A_1_k12
0
-2.5
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174
Q8KLM3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdHdMpLqRfLdSqAdPaGaQdLdDdDpDfLwCtLwLfGdDhVqQfVqPtVwFmLwLgRdLqGdEpAqSaWiAeLiVeEfGaGaIfSqRqDcAqEvLrVrWvAvDsLvCcRvWpVhAvDqPlSlQrVhHaYeWyLeIfTfHaKqHaYlDgHgCrGnLnLqPfYqLcCvPvRvLhPvNrVyQeVyLeAfSaEpRvTrClQvAlWlKvSdEpSvAsVvRvVvVsEvRvLlNrRvQvLlLhRpQdRdLgPhEhAtCdArWsDnApLgPrVyRdAhVdAdDaGqEdWwLdEcLrGhPpRqHfRiLwQgVwIhEdAqHdGfHlSh...
SHMLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQ
7TZA_1_k12
0
-3.4
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439353
Q7XYS9
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
HdMaAkSeVfDeYpNqTaRfReFaLaSfGpVdSfEwLdDdRvSqKqYaFfNeIaHaSeTdSvDcDvDdKvDvVvGvKvFlLcAvDvYlQvVyGfLdGhReKdFaWdGaPlYqSnYvAqYcNvKpTpHvEaVeGqKdYgPdQqMdKdPaYaSqGdNaIaSaVeKgReYyIeAyTeEhHePlYdVvQsHhIdQaGpGpIhDpVlQlAvAlGlAlWsSrAqErYnYrSnNrSdEnLyVyPyEqFeFyEaPyLyNaEqPhFqVvHcAqNpDpApGvFhTpVhQhGdQlAvMsRlEvLvMlVlDsFsYlAqSsInGlKvHnIqHc...
HMASVDYNTRRFLSGVSELDRSKYFNIHSTSDDDKDVGKFLADYQVGLGRKFWGPYSYAYNKTHEVGKYPQMKPYSGNISVKRYIATEHPYVQHIQGGIDVQAAGAWSAEYYSNSELVPEFFEPLNEPFVHANDAGFTVQGQAMRELMVDFYASIGKHIHNNPRLNGKMKVIGYAAAYPAWEDGNFNYWNTRMKMFIDRAGAYMDGFSVHLYDGITKRSGSNSEAVLDMVEAYSYIKFGHVKPLAISEFGGIDNKPDDSYDDISSVRSVSSFNHFLFNLMERQDNLFISIPFVSDKAEWHITAANNYTSYSAALFIPDNP...
4AW7_2_k12
2
-5.7
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174
P11362
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4V05_1_k12
0
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176
P29017
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7NSA_3_k12
0
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16217499
P15379
[CH1][=CH1][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][CH2][CH2][NH0][Branch1][C][H][CH2][CH0][Ring1][#Branch1][=CH1][Ring1][=C]
Nc1cccc2c1CCNC2
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4MRG_2_k12
2
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P0DTC1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7NT4_2_k12
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Q32ZE1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7C3G_1_k12
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5LAF_1_k12
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8172
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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TLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFL...
8QVM_1_k12
0
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3246694
P9WNY5
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H]
C[C@@H](CCC(=O)O)C(=O)O
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MTTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRSAPEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDAREVHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEPMAGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLFDVITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMDAVAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRAR
5Y8J_1_k12
0
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8117
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RD3_3_k12
0
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5232593
P21836
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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GPEYKVAILTVSDTVSAGAGPDRSGPRAVSVVDSSSEKLGGAKVVATAVVPDEVERIKDILQKWSDVDEMDLILTLGGTGFTPRDVTPEATKKVIERETPGLLFVMMQESLKITPFAMLARSAAGIRGSTLIINMPGNPNAVAECMEALLPALKHALKQIK
1UUY_3_k12
0
-2.9
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444205
P13249
[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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NSIQIGGLFPRGADQEYSAFRVGMVQFSTSEFRLTPHIDNLEVANSFAVTNAFCSQFSRGVYAIFGFYDKKSVNTITSFCGTLHVSFITPSFPTDGTHPFVIQMRPDLKGALLSLIEYYQWDKFAYLYDSDRGLSTLQAVLDSAAEKKWQVTAINVGNINNDKKDETYRSLFQDLELKKERRVILDCERDKVNDIVDQVITIGKHVKGYHYIIANLGFTDGDLLKIQFGGAEVSGFQIVDYDDSLVSKFIERWSTLEEKEYPGAHTATIKYTSALTYDAVQVMTEAFRNLRKQRIEISRRGNAGDCLANPAVPWGQGVEI...
5L1E_2_k12
0
-4.4
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6503
Q56307
[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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92209481
P17728
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439357
P26613
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5D62_7_k12
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5231521
P23222
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][Ring1][N]
NC(=O)C1=CC=CNC1
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IVPTRELENVFLGRCKDYEITRYLDILPRVRSDCSALWKDFFKAFSFKNPCDLDLGSYKDFFTSAQQQLPKNKVMFWSGVYDEAHDYANTGRKYITLEDTLPGYMLNSLVWCGQRANPGFNEKVCPDFKTCPVQARESFWGMASSSYAHSAEGEVTYMVDGSNPKVPAYRPDSFFGKYELPNLTNKVTRVKVIVLHRLGEKIIEKCGAGSLLDLEKLVKAKHFAFDCVENPRAVLFLLCSDNPNARECRLA
1R15_1_k12
2
-5.5
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4ZFT_1_k12
0
-2.5
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10614514
P0DP35
[C@H1][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][C@@H1][Ring1][#Branch2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring2][Ring1][N]
C[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1N[C@@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O
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6TOZ_3_k12
2
-6.2
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174
A0A087WNH6
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OCCO
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7W8N_5_k12
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s24
P54296
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7X1L_1_k12
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