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
92209481
P32324
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][CH2][C@@H1][Ring2][Ring1][Branch1][OH0][H]
O=c1ccn([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)c(=O)[nH]1
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MEGEHQYLNLVREILERGVKKDDRTGTGTLSIFGPQMRFSLRDDTIPVLTTKKIFWRGVVEELLWFIRGNTDAKELAKKKIHIWNANGSREFLDSRGLYDRAEGDLGPVYGFQWRHFGAEYDTCSSDYTGKGIDQLANILKTLRENPDDRRMIMTAWNPMDLHLMALPPCHMTAQFYVANGELSCQLYQRSGDVGLGVPFNIASYSLLTHLMASMVGLKPGEFILTLGDAHIYNTHIEVLKKQLCRVPRPFPKLRILMAPEKIEDFTIDMFYLEGYQPHSGNLQMKMAVMEGEHQYLNLVREILERGVKKDDRTGTGTLS...
7CCA_2_k12
1
-8.8
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98774034
Q46851
[C@@H1][Branch2][Ring1][Branch1][C@H1][SH0][CH2][CH0][Branch1][C][CH3][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring1][O][H][Branch1][Ring1][CH1][=OH0][NH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][H]
CC1=C(C(=O)O)N[C@@H]([C@H](C=O)NC(=O)Cc2cccs2)SC1
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5GHY_1_k12
2
-6.8
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119025614
P55254
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CCC(=O)Nc1cc(Cl)c(Oc2ccc(O)c(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1
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5HKA_1_k12
1
-10.4
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s696
P58154
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4E28_1_k12
1
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P9WER8
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4FXZ_1_k12
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Q7K4Y6
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3QKD_2_k12
0
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25273027
P68175
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6S5J_1_k12
1
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10635
P18238
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1T79_1_k12
1
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7W1B_1_k12
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444205
P02699
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5TE3_1_k12
0
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s612
P0ABQ6
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5UIH_4_k12
1
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174
P62898
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6N1O_1_k12
0
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9944054
O75874
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COC(=O)NC1Nc2ccc(C(=O)c3ccccc3)cc2N1
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7ODN_3_k12
1
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s510
P0DTD1
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1EYX_1_k12
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445395
Q96VH4
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4BN8_2_k12
2
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176
P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6GD0_2_k12
0
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444205
Q6P988
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7ARG_1_k12
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P31224
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P0A1X3
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P03367
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6SE8_1_k12
0
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s426
O32271
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CC1NC=C(COP(=O)(O)O)C(CNCC(=O)O)=C1O
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5GVN_1_k12
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s560
P52895
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1J96_2_k12
1
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445395
P9WKG7
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8CQT_1_k12
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446996
Q9UGN5
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5IJ2_2_k12
0
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s714
P05979
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CC1=CC=C2NCNC(N)=C2C1
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4BDE_2_k12
2
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5288834
Q9KR64
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P08246
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73233188
Q9WMX2
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3QGD_1_k12
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311
O75469
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8Q7O_1_k12
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3776
Q6DN04
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4PLU_1_k12
0
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87505
O95180
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CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC
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8H9Y_3_k12
0
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647991
Q06486
[NH0][Branch1][Ring1][CH2][CH3][CH0][=Branch1][#Branch1][=CH1][CH0][Branch1][C][CH3][=OH0][SH0][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][P][Ring1][Branch2]
CCN1C(=CC(C)=O)Sc2ccc(OC)cc21
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6YTY_2_k12
1
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7H32_2_k12
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444205
Q9Y251
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7PR7_4_k12
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753
Q9Y233
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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753
Q9ESU6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7WKY_2_k12
0
-2.8
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s48
P0CW93
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1LTH_3_k12
1
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s647
Q4LAB0
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8F4H_6_k12
1
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5288834
Q0FPQ4
[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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LKIAEIQLFQHDLPVVSLTTTIVKIIAEDGTIGWGETCPVGPTYAEAHAGGALAALEVLASGLAGAEALPLPLHTRMDSLLCGHNYAKSALDIAVHDLWGKRLGVPVHELLGGALTDSVSSYYSLGVMEPDEAARQALEKQREGYSRLQVKLGARPIEIDIEAIRKVWEAVRGTGIALAADGNRGWTTRDALRFSRECPDIPFVMEQPCNSFEDLEAIRPLCHHALYMDEDGTSLNTVITAAATSLVDGFGMKVSRIGGLQHMRAFRDFCAARNLPHTCDDAWGGDIVSAACTHIASTVLPRLMEGAWLAQPYVAEHYDA...
4H2H_1_k12
0
-4.1
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753
Q03181
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdVfAdDdVlSvVlLvQvKvHvLcRqKqLpVcPqLvLpLpEnDvGhGdEgArPdAvAqLvEvAvAqLsEpEdKpSqAqLnEvQqMsRvKcFcLaSaDaPlQpVqHfTkVkLkVwEkRwSfTaLdKvEnFdIiShYiNhIiNhIsDdIdHdYaGdVlKrSiNkSmLkAmFwIgKfRpTgPsVhIhDdApDpKdPrVrSvSvQgLiRdViLdTiLdSgEnDpSdPpYlEvTsLvHlScFcIlSvNvApVvAlPvFvFlKvSvYvIvRvEcMvAsPvScVvEnKvKvIsAvEvLsEsMvGvLsLvHvLvQvQvNvIvEd
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5OWO_1_k12
0
-2.5
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753
Q8IU85
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdLpLdPdVpPqYdTkEdAwAdSfLdSaTaGfSkTkVkTkIwKkGwRwPfLqAdCfFlLvNvEfPwYkLkQwVkDfFfHfTlEdMrKdEpEqSgDwItVqFwHiFwQmVdCrFaGpRaRwViVwMiAfStRaEdYpGnArWtKpQdQiVdEiSgKrNfMhPpFdQdDtGgQdEmFkEmLwSmIwSgVhLhPpDfKwYiQfViMdViNnGnQhStStYdTiFgDgHgRpIdKhPsErAsVgKtMmVmQtViWhRtDgIiSgLtTdKdFiNdVmSdYdLdKd
SLLPVPYTEAASLSTGSTVTIKGRPLACFLNEPYLQVDFHTEMKEESDIVFHFQVCFGRRVVMASREYGAWKQQVESKNMPFQDGQEFELSISVLPDKYQVMVNGQSSYTFDHRIKPEAVKMVQVWRDISLTKFNVSYLK
5XRL_1_k12
0
-2.9
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753
P14604
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLLESGGGLVQPGGSLRLSCAASGLTVRSNYMNWVRQAPGKGLEWVSLIYSGGSTFYADSVKGRFTISRHDSKNTLYLQMNSLRAEDTAVYYCARDLVVYGMDVWGQGTTVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKDIQMTQSPGTLSLSPGERATLSCRASQSVSSSSLAWYQQKHGQAPRLLIYGTSSRATGIPDRFSGSGSGTDFTLTISGLEPEDFAVYYCQQYGSSPLFGGGTKVEIKR...
7ZXU_2_k12
0
-3.5
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176
A0A242DI27
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5AGL_2_k12
0
-3
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s639
P0C0Y8
[CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH0][Branch1][#Branch2][CH2][N@+1][Branch1][C][H][Branch1][C][H][H][OH0][NH0][Ring1][S][H]
[NH3+]CC1=CC(c2ccccc2)NO1
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VVEVPQVTWEDIGGLEDVKRELQELVQYPVEHPDKFLKFGMTPSKGVLFYGPPGCGKTLLAKAIANECQANFISIKGPELLTSEANVREIFDKARQAAPCVLFFDELDSIAKAADRVINQILTEMDGMSTKKNVFIIGATNRPDIIDPAILRPGRLDQLIYIPLPDEKSRVAILKANLRKSPVAKDVDLEFLAKMTNGFSGADLTEICQRACKLAIRESIESEIRREREPVPEIRRDHFEEAMRFARRSVSDNDIRKYEMFAQTLQ
6G2Z_3_k12
2
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753
P97438
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6MIV_1_k12
0
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753
P14618
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TFLEHMCRLDIDSPPITARNTGIICTIGPASRSVETLKEMIKSGMNVARLNFSHGTHEYHAETIKNVRTATESFASDPILYRPVAVALDTKGPEIRTGLIKGAEVELKKGATLKITLDNAYMEKCDENILWLDYKNICKVVEVGSKIYVDDGLISLQVKQKGADFLVTEVENGGSLGSKKGVNLPGAAVDLPAVSEKDIQDLKFGVEQDVDMVFASFIRKASDVHEVRKVLGEKGKNIKIISKIENHEGVRRFDEILEASDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNRAGKPVICATQMLESMIKKPRPTRAEGSD...
4QGC_1_k12
0
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444205
Q8TF76
[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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NSTATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGIDCTLIDALLGDPHCDVFQNETWDLFVERSKAFSNCYPYDVPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSNACKRGPGSGFFSRLNWLTKSGSTYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTSLYVQASGRVTVSTRRSQQTIIPNIESRPWVRGLSSRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEK
6NZ7_1_k12
0
-4.4
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985
P02768
[CH2][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCC(=O)O
AdHdKqSfEpVlAlHvRvFcKvDqLqGdElEvNsFqKlAqLlVqLlIlAqFvAlQqYqLpQvQpCdPdFpEvDvHsVvKvLlVsNvEvVvTsEvFvAnKvTvCcVnAvDpEvSpAdEpNpCrDrKdSdLpHlTqLvFvGlDvKsLvCqTpVpApTcLcRcEvTpYqGnEvMlAnDcClCnAvKdQdEpPpEsRsNsElCsFsLlQvHsKrDdDqNaPdNpLdPdRpLpVdRdPdEdVlDlVvMlClTvAcFcHvDpNpEvEvTcFsLlKsKvYvLlYsEnIvAsRsRnHhPsYlFqYqArPlEvLsLvFvFlAsKvRqYl...
AHKSEVAHRFKDLGEENFKALVLIAFAQYLQQCPFEDHVKLVNEVTEFAKTCVADESAENCDKSLHTLFGDKLCTVATLRETYGEMADCCAKQEPERNECFLQHKDDNPNLPRLVRPEVDVMCTAFHDNEETFLKKYLYEIARRHPYFYAPELLFFAKRYKAAFTECCQAADKAACLLPKLDELRDEGKASSAKQRLKCASLQKFGERAFKAWAVARLSQRFPKAEFAEVSKLVTDLTKVHTECCHGDLLECADDRADLAKYICENQDSISSKLKECCEKPLLEKSHCIAEVENDEMPADLPSLAADFVESKDVCKNYAE...
8H0O_1_k12
2
-5.8
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174
Q8CDM1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdRdRaPdPpFcAaGqKfTkFkEwVwRdYwDvGqLwTiAkLiNwAhYhDhEnDvGrRfHkMtRkYmAaItTcDgGhPpYpAhGgAdTiGdEiVwEgYwTdWwQdPdVpAdAvDqTwYiAwIiAkWtQaEgApDlRrAkTiVkVtHwItDaDrFaAvAvGqTkSiRwTmFwFiTqAdAnSvLrDdFiHdRtLiDiGtSgLmRdAtVd
TRRPPFAGKTFEVRYDGLTALNAYDEDGRHMRYAITDGPYAGATGEVEYTWQPVAADTYAIAWQEADRATVVHIDDFAAGTSRTFFTAASLDFHRLDGSLRAV
5HAL_1_k12
0
-2.6
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s881
P0C0Y9
[CH2][Branch2][Branch1][=Branch1][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Ring2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH1][=CH1][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH1][=CH1][CH1][=CH1][C...
CCC=CC=CCCCCC=CCCC(=O)O[C@H](COC(=O)CCCCC=CCCC=CCCC)CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCC=CCCCCC)OC(=O)CCCCCCCC
DdLvAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMvRqEpGpYdPdLdEaNfEpDvGrThPrAdAdNpQrGdPdFhPdLhPdKpPwKdTkFdIdLdPpHpGpRpGgTiLdTiVtPpGdPdEdSdEqDpRdPdIaAqLwAaRdTdAdVdSdEpGdFdPdHtAhPgTnGdDqPcMlKlDrGqVdGdPlAlShWfVgApRdRdDqLaPaEdLaDdGpHvGgHhNgKqIkKwPwMvKvApApApGpFdHdVdSdAdGdKdNdPqIqGfLaPfVeRaGeClDlLrEhItAfGfKgVfVhDtIfWiVaDg...
DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAAPKRKSALLSFERKYRVPGGTLVGGNLFDFWVGPFYVGFFGVATFFFAALGIILIAWSCVLQGTWNPQLCSVYPPALEYGLGGAPL...
8C6K_6_k12
2
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138811017
Q6IYF9
[CH1][=CH1][CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=N][CH2][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][CH1][=CH1][Ring1][=C][=CH1][CH0][Branch2][Ring1][O][CH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH1]...
CN1CCN(Cc2ccc(-c3cccc(C(=O)Nc4ccccc4CC(=O)O)c3)cc2)CC1
CdEvNvWlLvAvLlEvNlIcLcElKqYpYvLvSlAvFlYlGvIvElFlIvVlGlMvLvGlNlFvTlVvVlFvGlYcLvFpCqMdKdNdWdNwSlSlNvVlYlLlFvNlLlSsIvSlDlLvAlFlLsCvTcLsPvMqLsInRvSqYsAnTvGvNfWqTqYqGfDdVvLnClIlSsNnRlYlVsLlHqAlNnLlYqTlSnIlLvFsLlTlFlIsSlIvDlRlYlLvLcMlKvFpPvFpRqEpHdIpLsQgKgKpEvFvAsIvLvIvSsLvAvVsWsVvLvVsTsLvElVsLvPvMvLsTvFvIqTvSvTpPpIrErKvGrDt...
CENWLALENILEKYYLSAFYGIEFIVGMLGNFTVVFGYLFCMKNWNSSNVYLFNLSISDLAFLCTLPMLIRSYATGNWTYGDVLCISNRYVLHANLYTSILFLTFISIDRYLLMKFPFREHILQKKEFAILISLAVWVLVTLEVLPMLTFITSTPIEKGDSCVDYASSGNPKYSLIYSLCLTLLGFLIPLSVMCFFYYKMVVFLKKRSNKPLRLVVLAVVIFSVLFTPYHIMRNVRIASRLGCSQKAINCLYILTRPLAFLNSAVNPIFYFLVGDHFRDMLFSKL
6RNK_2_k12
1
-11.7
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174
P02768
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdIaSkIeCkVeAwTeDdCdDpGrEdKiVaNiLaRiFdLdFdDpApAvGdPdSwVpSvRrLvLqNvYlSvTqTqAlFvNqNlYvFcRvLvKvGvIhSdRdAgFwAhVfNpSfAkVwVkFqNdDpVvHvCrTdWtDhRgLdEdRgTrTvQvLrLgHgNhSiQyVmYyLgFdQtPpDpTdLdDdIdPdAdAdIhPdEdPhYdEyGrEvPvLsLrSd
GISICVATDCDGEKVNLRFLFDAAGPSVSRLLNYSTTAFNNYFRLKGISRAFAVNSAVVFNDVHCTWDRLERTTQLLHNSQVYLFQPDTLDIPAAIPEPYEGEPLLS
7A1I_3_k12
0
-2.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,0,0,0,0]
445184
P08164
[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
NdAdPaCdTaTaAlCvGvClKlSvRqLlLvKlRqLlDcLlYqTvSvKlYlAvDvGlIvNvNqElRvEqNlSvElAvYqSlKlLlVvTlAlAlLlAfAdVdPlTlMlQvRlKlIsLvPlLlLnGvAlAsAvDvIlLnDvIqClRvRvElLsAvTvAlRvPvLlVsQvAqAlIvSvKlIsEvEvAlAnGvVlYsNvTvLsHqKqLqEqRvGfLfGwEkAwKkIaEfFfTvDwLpRdLdTdKvTvKrFgRpAtTdSsLgGrThItHhTdAdDdCdPdNvEdVdKdIhGhLpEvHcElEvNvEdPdEfPhAdKqLfIfTfHkGk...
NAPCTTACGCKSRLLKRLDLYTSKYADGINNERENSEAYSKLVTAALAAVPTMQRKILPLLGAAADILDICRRELATARPLVQAAISKIEEAAGVYNTLHKLERGLGEAKIEFTDLRLTKTKFRATSLGTIHTADCPNEVKIGLEHEENEPEPAKLITHGHLDATCASGVGQSSSCHTTAVEANTHLTLGLTFSGSSKDESATWNAATNNKRAIHSNDADFLGSNATVAHEALKAIRSAGASTPCSSLITDFNAVRANPKFKLMVIKALLNKPTAEKESDAPADEVNNAINSAYGREGSEYNTKTWKDIGSTRIPKADPP...
6Z8G_2_k12
0
-3.4
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15906
Q73372
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1G0L_1_k12
0
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753
P35436
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NHLSIVTLEEAPFVIVEDICVRNTVPCRKFVKINNSTNEGMNVKKCCKGFCIDILKKLSRTVKFTYDLYLVTNGKHGKKVNNVWNGMIGEVVYQRAVMAVGSLTINEERSEVVDFSVPFVETGISVMVSRGTQVTGLSDKKFQRPHDYSPPFRFGTVPNGSTERNIRNNYPYMHQYMTRFNQRGVEDALVSLKTGKLDAFIYDAAVLNYKAGRDEGCKLVTIGSGYIFATTGYGIALQKGSPWKRQIDLALLQFVGDGEMEELETLWLTGICH
4NF5_1_k12
0
-4
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444205
P00734
[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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DKPFLSAWPSAVVPRGGHVTLRCHYRHRFNNFMLYKERIHIPIFHGRIFQESFNMSPVTTAHAGNYTCRGSHPHSPTGWSAPSNPVVIMVTGNHRKPSLLAHPGPLVKSGERVILQCWSDIMFEHFFLHKEGISKDPSRLVGQIHDGVSKANFSIGPMMLALAGTYRCYGSVTHTPYQLSAPSDPLDIVVTGPYEKPSLSAQPGPKVQAGESVTLSCSSRSSYDMYHLSREGGAHERRLPAVRKVNRTFQADFPLGPATHGGTYRCFGSFRHSPYEWSDPSDPLLVSV
5T70_1_k12
2
-5.1
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s149
P24941
[CH1][=CH1][NH0][Branch1][C][H][NH0][CH0][=Branch1][Ring2][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH0][Ring1][#Branch1][CH1][CH1][=CH1][NH0][Branch1][C][H][CH1][Branch2][Ring2][Ring1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][Ring2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H]...
CN(C)CCCNS(=O)(=O)c1ccc(NC2NC=CC(C3=CNC4=CC=CNN43)N2)cc1
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MENFQKVEKIGEYGVVYKARNKLTGEVVALKKITAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
1URW_2_k12
1
-9.4
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81462
Q03736
[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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KFPRVKNWEVGSITYDTLSAQAQQDGPCTPRRCLGSLVFPAPEQLLSQARDFINQYYSSIKRSGSQAHEQRLQEVEAEVAATGTYQLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCRSAQEMFTYICNHIKYATNRGNLRSAITVFPQRCPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEPPELFLLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFPAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKA...
8UFU_2_k12
0
-2.7
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444205
P41027
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4TNW_3_k12
0
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6TOK_1_k12
0
-2.5
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439709
P00760
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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2HHU_3_k12
2
-5.7
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61503
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4RLS_2_k12
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s657
P00489
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8GPB_1_k12
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P0A988
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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1QXM_1_k12
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s318
P24524
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CC1=C(O)[C@H](C)NC=C1CO
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2SKE_3_k12
2
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10844522
P45600
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CC(=O)N[C@H](CO)C(=O)O
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9FDD_1_k12
2
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2818508
P0ABN4
[CH3][NH0][CH0][Branch1][=N][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][CH0][=Branch1][C][=OH0][NH0][Ring1][=C][H]
Cn1[nH]c(=O)cc1Nc1ccccc1
DdLwRfLkHdLfLfLpNpTqSqVqTfCfNfDqGsSgPtAfGtYkYtLwKdEaSqRvSaRqReWaLeLeFeLeEeGdGdWaYaCaFfNdRdEvNvCvDvSvRcYcDvTvMvRvRqLlMgShSpRpDpWdPdRrThRdTaGfTfGfIcLgSaSlQdPcEvEqNfPvYfWpWnNrAhNiMyVmFyIgPrYrCrSqSrDqVlWlSfGfAdSaSgKdSdEpKvNaEnYtAaFrMrGsAvLvIvIvQvEsVhVvRvEvLcLcGvRvGnLnSlGrAhKqVeLyLeLyAeGySeSaAsGsGlTlGvVqLlLfNpVqDvRvVvAqEvQs...
DLRLHLLLNTSVTCNDGSPAGYYLKESRSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCW...
7BD6_2_k12
1
-8.1
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6613
B4E9P3
[NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH2][OH0][H][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H]
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)O
SdEaPwHeLkLeIwDeAaGdNqSfRkIiKkWiAfLiAaDdAdRlRfTrLtVdDdTiGdAiFwGgHdTvRvDvGvGiAdDdPdDpWcSvRpLpPdRdPhRqGaAyWeIySfNhVpAnGdAdDvVvAvAvRvIvDvAvLsLcDcAvRvWpPnGpLhPhRyThTyIdRfSfRdPcAdQdCqGqVaTgNqGqYdTpTpPrErQpLpGrSlDlRvWrAlGlLlInGlAvHlAvAvFdPaGqEaHwLeLwIeAwTeFaGdTqAkTtTkLiEwAtLaRhAnDsGrCyFgTnGdGiLdIiAgPgGhWlAqLnMqMqRvAcLvGqTpHp...
SEPHLLIDAGNSRIKWALADARRTLVDTGAFGHTRDGGADPDWSRLPRPRGAWISNVAGADVAARIDALLDARWPGLPRTTIRSRPAQCGVTNGYTTPEQLGSDRWAGLIGAHAAFPGEHLLIATFGTATTLEALRADGCFTGGLIAPGWALMMRALGTHTAQLPTLTTDIASGLLAGAQAEPFQVDTPRSLSAGCLYAQAGLIERAWRDLVAAWQAPVRLVLAGGAADDVARALTIAHTRHDTLILSGLALIAADPHLLIDAGNSRIKWALADARRTLVDTGAFGHTRDGGADPDWSRLPRPRGAWISNVAGADVAARI...
5B8H_3_k12
2
-6.3
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s728
P45983
[CH0][Branch2][Ring1][O][CH0][=CH0][CH1][=CH0][Branch1][=Branch1][C@@H1][Branch1][C][CH3][CH3][NH0][Branch1][C][H][CH1][Ring1][=Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][=C][=CH1][CH1][=CH0][Branch2][Ring1][#Branch2][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][CH2][CH2][S@@][=Branch1][C][=...
CC(C)C1=CC2=C(c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)C=CNC2N1
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NNFYSVEIGDSTFTVLKRYQNLKPIGSGAQGIVCAAYDAILERNVAIKKLSRPFQNQTHAKRAYRELVLMKCVNHKNIIGLLNVFTPQKSLEEFQDVYIVMELMDANLCQVIQMELDHERMSYLLYQMLCGIKHLHSAGIIHRDLKPSNIVVKSDCTLKILDFGLASFMMTPYVVTRYYRAPEVILGMGYKENVDLWSVGCIMGEMVCHKILFPGRDYIDQWNKVIEQLGTPCPEFMKKLQPTVRTYVENRPKYAGYSFEKLFPDVLFPADSEHNKLKASQARDLLSKMLVIDASKRISVDEALQHPYINVWYDPSEAEA...
4AWI_1_k12
1
-10
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164078276
P00431
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Nc1cccc2c1NCN2
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LVHVASVEKGRSYEDFQKVYNAIALKLREDDEYDNYIGYGPVLVRLAWHISGTWDKHDNTGGSYGGTYRFKKEFNDPSNAGLQNGFKFLEPIHKEFPWISSGDLFSLGGVTAVQEMQGPKIPWRCGRVDTPEDTTPDNGRLPDADKDAGYVRTFFQRLNMNDREVVALMGAHALGKTHLKNSGYEGGGANNVFTNEFYLNLLNEDWKLEKNDANNEQWDSKSGYMMLPTDYSLIQDPKYLSIVKEYANDQDKFFKDFSKAFEKLLENGITFPKDAPSPFIFKTLEEQGL
5U5V_1_k12
2
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90655273
P18946
[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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8SF6_3_k12
2
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445184
P16094
[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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SVTCPGGQSTSNSQCCVWFDVLDDLQTNFYQGSKCESPVRKILRIVFHDAIGFSPALTAAGQFGGGGADGSIIAHSNIELAFPANGGLTDTIEALRAVGINHGVSFGDLIQFATAVGMSNCPGSPRLEFLTGRSNSSQPSPPSLIPGPGNTVTAILDRMGDAGFSPDEVVDLLAAHSLASQEGLNSAIFRSPLDSTPQVFDTQFYIETLLKGTTQPGPSLGFAEELSPFPGEFRMRSDALLARDSRTACRWQSMTSSNEVMGQRYRAAMAKMSVLGFDRNALTDCSDVIPSAVSNNAAPVIPGGLTVDDIEVSCPSEPFP...
1CK6_1_k12
0
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8117
Q08011
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GVKTEQEDVLAKELEDVNKWGLHVFRIAELSGNRPLTVIMHTIFQERDLLKTFKIPVDTLITYLMTLEDHYHADVAYHNNIHAADVVQSTHVLLSTPALEAVFTDLEILAAIFASAIHDVDHPGVSNQFLINTNSELALMYNDSSVLENHHLAVGFKLLQEENCDIFQNLTKKQRQSLRKMVIDIVLATDMSKHMNLLADLKTMVETKKVTSSGVLLLDNYSDRIQVLQNMVHCADLSNPTKPLQLYRQWTDRIMEEFFRQGDRERERGMEISPMCDKHNASVEKSQVGFIDYIVHPLWETWADLVHPDAQDILDTLEDN...
4OGB_1_k12
0
-3.6
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677150
P02945
[CH2][Branch1][=N][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][SH0][Ring1][Branch1][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2]
Oc1ccc(CNCc2cccs2)cc1
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EMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
7FQM_2_k12
2
-5.1
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753
P22736
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3V3E_1_k12
0
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447053
P27809
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3O8X_2_k12
0
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8117
A0A0H2VDN9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6DEH_1_k12
0
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174
P19549
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5UNB_1_k12
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Q03181
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4HG9_1_k12
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7C6Z_1_k12
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2AXT_2_k12
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8134
P0AE04
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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5CFS_2_k12
0
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8200
Q06B72
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7PMU_2_k12
0
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753
P21760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3SAO_1_k12
0
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s325
P08709
[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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5PXJ_1_k12
0
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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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1UN1_2_k12
0
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445528
P22734
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O[C@@H]1CSSC[C@H]1O
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5PA5_3_k12
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753
Q5RFJ2
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6BQT_2_k12
0
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679
P01854
[OH0][=S@@][Branch1][C][CH3][CH3]
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6QBH_3_k12
0
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s1014
P00388
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5URD_1_k12
1
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s357
Q97W02
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2XCP_1_k12
2
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s508
Q5UR67
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8BAU_1_k12
1
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753
Q59263
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5A89_1_k12
0
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679
P52626
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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4Y4J_2_k12
0
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90655273
P17001
[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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6J7J_1_k12
0
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444885
P31206
[C@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][N]
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](O)(C(=O)O)C[C@@H]1O
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8T26_2_k12
1
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