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
177
232493
[CH1][=Branch1][C][=OH0][CH3]
CC=O
FdAvAvAcAvGvLvVvApPvQcVpPvAvPvFd
FAAAAGLVAPQVPAPF
1OB4_1_k12
0
-1.5
[0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0]
[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]
[0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0]
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][=CH0][Branch1]...
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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AKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQEGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG
3B6M_1_k12
1
-9.4
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753
P9WPZ3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdTeVeAfVwPeKqEdRdAdPpGlEfRlRaVtAlLaVaPlEvVlVlAlRvLlVvKvGlGqAaRaVyReVyEeRqGpAnGnEvGlAqYpHgPhDcEvAsYnQvEvAsGpAyEdVhVdEhRpGlEvLrLcKpGvAaHqLeLyFgTdVaQePqPdPdEqDsLvIlQvAsLhEdPpGnAhIeVyVeGyFaVyQqPcHvKvNpLvEvLsVvRlAsLnQlAvKsKqAyTwVyIqAhMqEvLqIqPdRpIdTvRvAqQvSlMqDnAlLvSlSqQlAlTlVlAlGlYqLvAlAlIvHvAqAcRvLqSfPpRdFqFqPaMwLdTdTdAp...
VTVAVPKERAPGERRVALVPEVVARLVKGGARVRVERGAGEGAYHPDEAYQEAGAEVVERGELLKGAHLLFTVQPPPEDLIQALEPGAIVVGFVQPHKNLELVRALQAKKATVIAMELIPRITRAQSMDALSSQATVAGYLAAIHAARLSPRFFPMLTTAAGTIRPAKVMVMGVGVAGLMAIATAKRLGAQVFAYDVRKAALEQALSLGAKPIELPISAEELTEEEKRIQHEALRDHVAGMDVLITTAQVPGRRAPILLTEDMVERLKPGTVVVDLAAESGGNCVLTKPGEVVEVRGVRVYGPLNLPSELSVHASEMYAK...
4IZI_1_k12
0
-3.4
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753
Q9SXA6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKIAEIHVYAHDLPVKDGPYTIASSTVWSLQTTLVKIVADSGLAGWGETCPVGPTYAPSHALGARAALAEMAPGLIGANPLQPLVLRRRMDGLLCGHNYAKAAIDIAAYDLMGKHYGVRVADLLGGVAAERVPSYYATGIGQPDEIARIAAEKVAEGFPRLQIKIGGRPVEIDIETVRKVWERIRGTGTRLAVDGNRSLPSRDALRLSRECPEIPFVLEQPCNTLEEIAAIRGRVQHGIYLDESGEDLSTVIRAAGQGLCDGFGMKLTRIGGLQQMAAFRDICEARALPHSCDDAWGGDIIAAACTHIGATVQPRLNEGV...
4J1O_1_k12
0
-3.4
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444205
P65153
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4P9H_3_k12
0
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5288834
P37001
[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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3GP6_1_k12
0
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s1020
P0A2K1
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CC1NC=C(COP(=O)(O)O)C(CN[C@@H](CO)C(=O)O)=C1O
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2CLL_2_k12
1
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P03372
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10844522
Q08210
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9F14_1_k12
2
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166625056
Q6P9V9
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COc1ccc(NNc2cc(OC)c(OC)c(OC)c2)cc1O
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7YYZ_1_k12
1
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72940
P68136
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CC1=CC(=O)O[C@@H]2C[C@@H](CC[C@H](C)C=CCC1)O[C@@](O)([C@@H]1CSC(=O)N1)C2
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8BJH_2_k12
1
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445395
Q57720
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2FLV_1_k12
1
-10.3
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79015
P15090
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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7FXF_2_k12
0
-2.3
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7853
P25321
[CH2][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH2]
C=CCN
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5JP1_3_k12
0
-2.5
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s661
P01619
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OC1=C2C=CC=CC2NCN1
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3NUY_2_k12
2
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753
Q9H9B1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5VSD_1_k12
0
-3.2
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64960
P05618
[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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1DED_2_k12
2
-5
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8117
Q9S3V1
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s731
P42556
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5JCJ_1_k12
1
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16082397
Q64610
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=C][Ring1][Branch2][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]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
GdSdCcKvGpRqCaFqEnLqQdEdVdGdPpPpDaCaRdCrDhNqLcCsKvSvYvSvSrChCdHpDcFnDcEqLqCrLvKqTqApRpGhWqEdCdTaKlDvRqCaGqEpVdRdNdEsEnNhAqCfHhCrShEpDcCrLvSvRqGlDgChCrTlNcYnQcVvVrChKvGvEdSdHqWpVlDpDdDdCqEdEdIlKqVfPaEdCdPpApGlFpVpRaPfPfLeIeIeFeSeVeDeGaFfRaAlSvYvMlKvKdGdScKvVqMfPsNlIvEvKcLlRpSqCfGfTeHwAaPsYfMaRfPaVaYfPqTlKdTdFpPqNqLvYqTl...
GSCKGRCFELQEVGPPDCRCDNLCKSYSSCCHDFDELCLKTARGWECTKDRCGEVRNEENACHCSEDCLSRGDCCTNYQVVCKGESHWVDDDCEEIKVPECPAGFVRPPLIIFSVDGFRASYMKKGSKVMPNIEKLRSCGTHAPYMRPVYPTKTFPNLYTLATGLYPESHGIVGNSMYDPVFDASFHLRGREKFNHRWWGGQPLWITATKQGVRAGTFFWSVSIPHERRILTILQWLSLPDNERPSVYAFYSEQPDFSGHKYGPFGPEMTNPLREIDKTVGQLMDGLKQLRLHRCVNVIFVGDHGMEDVTCDRTEFLSNY...
7P4O_4_k12
1
-10.2
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s598
P03372
[CH2][NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][Branch2]
OS(O)(O)CCN1CCN(CCS(O)(O)O)CC1
PdLkHwHwLkMwIfGwTfWpTaPfPpGaAwIiFwTiVwQiFaDdDvEvKlLgTeCiKdLtIdKeRtTgEgIdPrQrDqEfPiIfSlWdMwTdFaDfHqEvRsKqNkIiYwGgAfAgMfKqKwWtSwSiFwAgVdKpSdPsThEdIiVgHtEdAdStHhPgIdGdGaHfPpRpAlNnDdApDpTdNrTwRtAwIaFdLkLdAfAdKnQdPpPpYrAkViYkAtNfPiFfYdKaFrAgGqYwGiNwViFfSgVaSdEpTsGrKgLrEdKdNrVpQdNtYhEgYdQdErNqTfGgIwHrGeMwVdFaDqPlTvEnTqYkLiYw...
PLHHLMIGTWTPPGAIFTVQFDDEKLTCKLIKRTEIPQDEPISWMTFDHERKNIYGAAMKKWSSFAVKSPTEIVHEASHPIGGHPRANDADTNTRAIFLLAAKQPPYAVYANPFYKFAGYGNVFSVSETGKLEKNVQNYEYQENTGIHGMVFDPTETYLYSADLTANKLWTHRKLASGEVELVGSVDAPDPGDHPRWVAMHPTGNYLYALMEAGNRICEYVIDPATHMPVYTHHSFPLIPPGIPDRDPETGKGLYRADVCALTFSGKYMFASSRANKFELQGYIAGFKLRDCGSIEKQLFLSPTPTSGGHSNAVSPCPWS...
1JOF_2_k12
2
-5.9
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5281672
P0DTC1
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][CH0][=Branch1][=Branch1][=CH0][Ring1][Branch2][OH0][H][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][H][=CH0][Branch2][Ring1][Branch1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N][OH0][Ring2][Ring1][...
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12
SdGaFdRdKfMdAaFdPdScGvKlVqElGlCfMwVkQwVkTaCaGpThTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDqMqLaNpPhNpYsEvDvLsLvIvRvKdSdNqHvNrFmLwViQgAdGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTdAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNsGrShPgSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIaDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
7B3E_2_k12
1
-7.3
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753
Q6NS38
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S57_1_k12
0
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11005
Q93UV0
[CH2][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)O
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5K06_3_k12
2
-6.7
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136879565
P23368
[CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH1][Ring1][#Branch1][H][CH1][=CH1][Ring2][Ring1][#Branch2]
NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
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IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
1BJU_1_k12
1
-8.1
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753
P49841
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6H0U_1_k12
0
-3.2
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8117
P01903
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MTFVALYDYESRTETDLSFKKGERLQIVNSTEGDWWLAHSLTTGRTGYIPSNYVAPS
4OMM_1_k12
0
-1.8
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[0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
71305073
Q921E6
[ClH0][CH0][=CH1][CH1][=CH0][C@@][Branch2][Branch1][Branch1][C@@H1][Branch1][#C][CH0][=CH0][Branch1][C][FH0][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][Branch2][C@H1][Branch1][S][CH0][Branch1][N][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][H][=OH0][NH0][Branch1][C][H][C@H1][Ring2][Ring1][#Branch1][CH2][C@@][B...
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
QdIdPdApScEqQqEqTwLkVkRfPfKaPvLlLlLvKvLqLlKvSvVqGpAdQdKdDrTmYdTgMnKvEsVsLvFvYsLvGvQcYsIqMvTvKvRvLcYpDpHpIkVrYaCdSlNvDhLvLvGcDvLqFqGvVhPrSmFdSgVpKpEpHvRvKsIvYvTvMsIrYvRvNgLiVdVtVd
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
4JVR_1_k12
1
-9.7
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446996
Q9UM73
[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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DRICTGITSSNSPHVVKTATQGEVNVTGVIPLTTTPTKSHFANLKGTQTRGKLCPNCLNCTDLDVALGRPKCMGTIPSAKASILHEVKPVTSGCFPIMHDRTKIRQLPNLLRGYENIRLSARNVTNAETAPGGPYIVGTSGSCPNVTNGNGFFATMAWAVPKNKTATNPLTVEVPYICTKGEDQITVWGFHSDDETQMVKLYGDSKPQKFTSSANGVTTHYVSQIGGFPNQAEDEGLPQSGRIVVDYMVQKPGKTGTIAYQRGVLLPQKVWCASGRSKVIKGSLPLIGEADCLHEKYGGLNKSKPYYTGEHAKAIGNCPI...
2RFU_2_k12
0
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753
P62972
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6ZHS_1_k12
0
-3.8
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8200
P43133
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7CE4_1_k12
0
-3.9
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s618
Q33862
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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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4XCK_2_k12
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753
P03372
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DPAPRLAGPPVGGPGNAAFDLAPVRSTGREMLRFDFPGVSIGAAHYEEGPTGATVIHIPAGARTAVDARGGAVGLSGGYDFNHAICLAGGAGYGLEAGAGVSGALLERLEYRTGFAELQLVSSAVIYDFSARSTAVYPDKALGRAALEFAVPGEFPQGRAGAGMSASAGKVDWDRTEITGQGAAFRRLGDVRILAVVVPNPVGVIVDRAGTVVRGNYDAQTGVRRHPVFDYQEAFAEQVPTTISAIVTNVRMSPVELNQFAKQVHSSMHRGIQPFHTDMDGDTLFAVTTDEIDLPTTPGSSRGRLSVNATALGAIASEVM...
5Y0M_1_k12
0
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124886
Q27049
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N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
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5HAE_1_k12
2
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s543
P00374
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CN(C1=CC=C2NC(N)NC(N)=C2N1)c1ccc(OC(F)(F)F)cc1
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5HUI_1_k12
1
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s85
O31567
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Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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2IX5_1_k12
1
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174
Q9ES89
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdHdMaNdPdPdPfPdEdTqSaNdPvNpKdPdKaRdQdTdNlQlLlQcYcLcLqRvVpVlLlKvTvLlWcKpHdQpFlAqWvPvFqQlQgPwVdDgAcVvKvLvNvLpPrDcYlYcKvIqIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNnNrYvYdWpNdAsQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYvNdKdPpGpDdDvInVnLvMsAsEvAvLsEvKvLsFnLcQvKsIvNvEvLrPd
GHMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELP
7UZN_1_k12
0
-2.5
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753
Q7WUL4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DRKAPVRPTPLDRVIPAPASVDPGGAPYRITRGTHIRVDDSREARRVGDYLADLLRPATGYRLPVTAHGHGGIRLRLAGGPYGDEGYRLDSGPAGVTITARKAAGLFHGVQTLRQLLPPAVEKDSAQPGPWLVAGGTIEDTPRYAWRSAMLDVSRHFFGVDEVKRYIDRVARYKYNKLHLHLSDDQGWRIAIDSWPRLATYGGSTEVGGGPGGYYTKAEYKEIVRYAASRHLEVVPEIDMPGHTNAALASYAELNCDGVAPPLYTGTKVGFSSLCVDKDVTYDFVDDVIGELAALTPGRYLHIGGDEAHSTPKADFVAFM...
1HP5_2_k12
0
-4
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6572510
O26232
[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][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch1][OH0][H]
O=c1ccn([C@@H]2O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
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VMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFPGADSVRACLNVAEEMGREVFLLTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDL
3W07_1_k12
1
-7.5
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66814
A0A0K2VM55
[CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][Ring1][P]
Nc1cc(S(N)(=O)=O)ccc1O
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GPLGSMTQTFSSKTEWRVRAISAANLHLRTNHIYVSSDDIKETGYTYILPKNVLKKFICISDLRAQIAGYLYGVSPPDNPQVKEIRCIVMVPQWGTHQTVHLPGQLPQHEYLKEMEPLGWIHTQPNESPQLSPQDVTTHAKIMADNPSWDGEKTIIITCSFTPGSCTLTAYKLTPSGYEWGRQNTDKGNNPKGYLPSHYERVQMLLSDRFLGFFMVPAQSSWNYNFMGVRHDPNMKYELQLANPKEFYHEVHRPSHFLNFALL
8BC8_2_k12
0
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s591
Q9PZT1
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][OH0][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Ring1][OH0][H]
O[C@H]1[C@@H](O)[C@@H](O)O[C@H](CS(O)(O)O)[C@H]1O
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8QC6_2_k12
2
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s407
P9WGY9
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CO[C@H]1CCO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CNN5CCN(C)CC5)c(O)c4c3[C@H]2O)NC(=O)[C@H](C)CCC[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
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SNNSVPGAPNRVSFAKLREPLEVPGLLDVQTDSFEWLIGSPRWRESAAERGDVNPVGGLEEVLYELSPIEDFSGSMSLSFSDPRFDDVKAPVDECKDKDMTYAAPLFVTAEFINNNTGEIKSQTVFMGDFPMMTEKGTFIINGTERVVVSQLVRSPGVYFDETIDKSTDKTLHSVKVIPSRGAWLEFDVDKRDTVGVRIDRKRRQPVTVLLKALGWTSEQIVERFGFSEIMRSTLEKDNTVGTDEALLDIYRKLRPGEPPTKESAQTLLENLFFKEKRYDLARVGRYKVNKKLGLHVGEPITSSTLTEEDVVATIEYLVR...
5UHB_1_k12
1
-10
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444205
P00918
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7A3R_1_k12
0
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444205
Q9CAJ0
[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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6WXZ_1_k12
0
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s619
Q7K4Y6
[CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch2][Ring1][Ring1][CH0][=CH1][SH0][CH1][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH0][Ring2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH3]
CCc1c(C2=CSC(CCCN)N2)[nH]c(C)c1C(C)=O
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7QWU_2_k12
2
-6.5
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70335
Q63273
[NH0][Branch1][C][H][CH0][Branch1][C][CH3][=CH1][CH0][=Branch1][C][=OH0][NH0][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
Cc1cc(=O)n(-c2ccccc2)[nH]1
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GPGFDFAQAIMKKNTVIARTEKGEFTMLGVYDRVAVIPTHASVGEIIYINDVETRVLDACALRDLTDTNLEITIVKLDRNQKFRDIRHFLPRCEDDYNDAVLSVHTSKFPNMYIPVGQVTNYGFLNLGGTPTHRILMYNFPTRAGQCGGVVTTTGKVIGIHVGGNGAQGFAAMLLHSYFT
7GP5_1_k12
0
-4.9
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174
Q61090
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4JQR_1_k12
0
-2.2
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90655273
P00766
[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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MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5OV7_1_k12
2
-5
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s671
Q06903
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring1][=N][=CH1][CH0][Branch1][=N][CH0][=CH0][Branch1][C][BrH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][BrH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][P][H][CH2][Ring2][Ring1][O]
NC1=C(c2c(Br)cccc2Br)C=C2CNC(N)NC2N1
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MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQP...
2V58_1_k12
1
-7.1
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446996
P22756
[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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SSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTAT
5AJC_1_k12
0
-4.8
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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]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0]
5443
P00918
[CH1][=CH1][CH0][Branch1][Ring1][SH0][H][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][N]
O=C(O)c1ccccc1S
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HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
4E4A_1_k12
0
-4.9
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s232
Q00511
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1TOX_1_k12
1
-9.2
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1140
P30140
[CH3][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
Cc1ccccc1
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2OLM_2_k12
0
-3.2
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15906
Q55793
[CH2][Branch1][Ring2][CH2][OH0][H][SH0][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSINAAKSELDKAINAAKSELDKAIGANTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL
2F2Q_2_k12
0
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8064
P0A017
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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3OT2_1_k12
0
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79025
P11309
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6UJF_1_k12
2
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s143
P19156
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169452756
P01909
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7GDH_2_k12
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8172
Q14397
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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7YYG_2_k12
0
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221493
P00396
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C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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2EIM_1_k12
1
-9.6
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753
O48661
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4GOQ_1_k12
0
-3.5
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445395
P00388
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4YAO_2_k12
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679
P00929
[OH0][=S@][Branch1][C][CH3][CH3]
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7LV5_5_k12
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s734
Q9H2K2
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8CT0_1_k12
1
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124886
P00366
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4KDY_1_k12
1
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s112
P04642
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5Q13_1_k12
1
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12000813
P11838
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][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][#Branch2]
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
GdDdKdIdCdLdGdHdHdAfVdApNdGwTaKfVaNdTdLpTpEdRhGrIfEtVfVrNdAwTdEwTqVaEdTdTdNfIdKqKaIaCaTaQaGvKwRdPeTaDdLlGvQqCaGdLqLlGlTlLfIqGaPfPpQsCnDpQvFqLvEfFdSfStDqLeIyIeEyReRpEnGhTdDrIdCqYfPaGaReFeTpNpEvEvSvLvRvQvIvLsRqRwSqGrGtIkGdKkEdSfMqGdFdTdYdSdGqIwRaTfNfGdAwTdSpAsCgTdRdSpGdStSgFgYrApEfMkKtWaLtLfSgNpSfDfNqAdAaFfPdQwMdTkKdAkYg...
GDKICLGHHAVANGTKVNTLTERGIEVVNATETVETTNIKKICTQGKRPTDLGQCGLLGTLIGPPQCDQFLEFSSDLIIERREGTDICYPGRFTNEESLRQILRRSGGIGKESMGFTYSGIRTNGATSACTRSGSSFYAEMKWLLSNSDNAAFPQMTKAYRNPRNKPALIIWGVHHSESVSEQTKLYGSGNKLITVRSSKYQQSFTPNPGARRIDFHWLLLDPNDTVTFTFNGAFIAPDRTSFFRGESLGVQSDAPLDSSCRGDCFHSGGTIVSSLPFQNINSRTVGKCPRYVKQKSLLLATGMRNVPE
3M5I_2_k12
2
-5.6
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s600
Q3YU09
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring1][Ring1][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H][NH0][Branch1][C][H][NH0][Branch1][C][H][CH0][Ring2][Ring1][Ring1][=CH0][Ring2][Ring1][=Branch2][NH0][Branch1][C][H][H]
NC1=C2NNC([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)=C2NCN1
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ATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVKKIIRVGSCGAVLPHVKLRDVVIGMGACTDSKVNRIRFKDHDFAAIADFDMVRNAVDAAKALGIDARVGNLFSADLFYSPDGEMFDVMEKYGILGVEMEAAGIYGVAAEFGAKALTICTVSDHIRTHEQTTAAERQTTFNDMIKIALESVLLGDKATPHINAEMGDFADVVLMPGDPLRAKYIAETFLEDAREVNNVRGMLGFTGTYKGRKISVMGHGMGIPSCSIYTKELITDFGVK...
4TS3_1_k12
1
-8.3
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174
P00327
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
GdMlTcIlLlSvDlVlKvAvLqGaQaQaIeWaLaDaNaLfSaRpScLcVlQvSvGcEvLlAlQvMvLlKvQrGrVhCwGeVyTeSyNaPlAlIrFvQlKcArFvAvGpDpAvLvYcApDvElVlAvAvLcKvRvQdNpLdSaPlKvQvRsYvEvTvMrAvVlAvDrVqRlAsAqClDvVsCqLvAvEsHcEvSvTvGvGnKaTtGsFaVySeLdEeVdSaPlEvLcAqKqDpAlQvGvTrVlEvEvAqRvRvLsHcAvAsIsApRhKlNrAyMaIyKeVhPeAlTdDvAsGsIlDvAnLlElTvLcVlSlDvGvIgSaVy...
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3CLM_1_k12
0
-3
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s32
O94925
[CH1][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][=C][CH0][=CH1][CH1][=CH0][Branch1][Ring2][CH2][OH0][H][CH1][=CH1][Ring1][=Branch2][CH2][NH0][Ring1][S][H]
OCc1ccc(N2CNc3ccccc32)cc1
EdRdPaTdFwYdRwQdEdLaNpKnTdIiWdEiVdPgEpRqYwQdNdLwSdPfVpGvSgVwCtAwAtFqDgTnKvTpGrHaRtVkAiVkKnKkLdSdRfPqFqQpSfIpIvHsAlKlRlTnYlRvEvLlRqLvLqKpHfMdKdHdEqNaVaIwGhLfLqDaVkFdTdPpAdRpSdLlEvEpFdNtDiViYmLtVmTtHgLdMfGdAdDwLqNvNvIvVlQpKqLdTdDlDvHlVlQlFvLlIlYlQsIvLlRlGsLlKqYaIcHvSlAqDqIhIaHqRqDfLdKdPrSrNqLwAgVaNdEpDvCrErLiKhIgLdDdFrGc...
ERPTFYRQELNKTIWEVPERYQNLSPVGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESR...
5R9N_1_k12
2
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174
Q9Z2V5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ITGLVYDQRMMLHHNMWDSHHPELPQRISRIFSRHEELRLLSRCHRIPARLATEEELALCHSSKHISIIKSSEHMKPRDLNRLGDEYNSIFISNESYTCALLAAGSCFNSAQAILTGQVRNAVAIVRPPGHHAEKDTACGFCFFNTAALTARYAQSITRESLRVLIVDWDVHHGNGTQHIFEEDDSVLYISLHRYEDGAFFPNSEDANYDKVGLGKGRGYNVNIPWNGGKMGDPEYMAAFHHLVMPIAREFAPELVLVSAGFDAARGDPLGGFQVTPEGYAHLTHQLMSLAAGRVLIILEGGFNLTSISESMSMCTSMLL...
5EFK_2_k12
0
-2.8
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62551
P00523
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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5ELE_4_k12
0
-3.4
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PELLGGPSVFLFPPKPKDTLMISRTPEVTCVVVDVSHEDPEVKFNWYVDGVEVHNAKTKPREEQYNSTYRVVSVLTVLHQDWLNGKEYKCKVSNKALPAPIEKTISKAKGQPREPQVYTLPPSREEMTKNQVSLTCLVKGFYPSDIAVEWESNGQPENNYKTTPPVLDSDGSFFLYSKLTVDKSRWQQGNVFSCSVMHEALHNHYTQKSLSL
1T83_3_k12
0
-4.1
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s388
Q9NYV4
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][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][...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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VASIKVIGIGGAGNNAVNRMIEAGVQGVEFIVANTDAQIISVSKSKNKIVLGKETSKGLGAGANPDVGRQAAIESAEEIKDALKGADMVFVAAGMGGGTGTGAAPIIAKLAREQGALTVGIITTPFSFEGRARNSYAIQGTEELRKHVDSLIIISNDRLLEVADNILRQGVQTITDLIAVPSLINLDFADIKTVMKNKGNALMGIGIGSGKDKAIEAANKAIISPLLEASIRGARDAIINVTGGNTLTLNDANDAVDIVKQAIGGVNIIFGTAVNEHEMIVTVIATGVASIKVIGIGGAGNNAVNRMIEAGVQGVEFIVA...
8GRW_1_k12
1
-9.7
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8117
Q9R6X3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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YHVDLTNCDREPIHIPGYIQPHGCLIACDNAMRMVLRHSENCGELLGLEGDLNGRTAEDVLGKRLVHDLRNALTRPAMLPAMETSDGRSFDISLHRYKSTTIIEFEPSLGTARKMVDRIREADSVESLISRTTRLVKATLGYDRVLIYRFEEDGAGKVVSEAKQPELESFLGQYFPASDIPQQARALYLKNTLRIISDASGTPIPVLPAVDVSGEPLDLSYAHLRNFSPIHCEYLRNMGVAASMSISVIVDDALWGLIVCHHCSPRVLSMPVRIAAAMFGEFFSMFLQVLKQKRRLDTINHAHAALDRFLRLAAHRANLE...
6G1Z_3_k12
0
-3.1
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s759
P15121
[NH0][Branch1][C][H][CH2][C@@][Branch1][C][CH3][Branch2][Ring1][=N][CH0][Branch2][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH1][NH0][Branch1][C][H][CH2][Ring1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][#Branch2][=OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][S@@][...
C[C@@]1(C(=O)NC2=c3ccccc3=CNC2)CNS(=O)(=O)c2ccc(Cl)cc21
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7GLW_2_k12
1
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753
Q16539
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KVLKIRYPDDGEWPGAPIDKDGDGNPEFYIEINLWNILNATGFAEMTYNLTSGVLHYVQQLDNIVLRDRSNWVHGYPEIFYGNKPWNANYATDGPIPLPSKVSNLTDFYLTISYKLEPKNGLPINFAIESWLTREAWRTTGINSDEQEVMIWIYYDGLQPAGSKVKEIVVPIIVNGTPVNATFEVWKANIGWEYVAFRIKTPIKEGTVTIPYGAFISVAANISSLPNYTELYLEDVEIGTEFGTPSTTSAHLEWWITNITLTPLDRPLIS
3WQ0_1_k12
0
-2.9
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156391
P02769
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][Branch2][CH1][=CH0][Branch1][O][C@H1][Branch1][C][CH3][CH0][=Branch1][C][=OH0][OH0][H][CH1][=CH1][Ring1][=C]
COc1ccc2cc([C@H](C)C(=O)O)ccc2c1
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THKSEIAHRFKDLGEEHFKGLVLIAFSQYLQQCPFDEHVKLVNELTEFAKTCVADESHAGCEKSLHTLFGDELCKVASLRETYGDMADCCEKQEPERNECFLSHKDDSPDLPKLKPDPNTLCDEFKADEKKFWGKYLYEIARRHPYFYAPELLYYANKYNGVFQECCQAEDKGACLLPKIETMREKVLTSSARQRLRCASIQKFGERALKAWSVARLSQKFPKAEFVEVTKLVTDLTKVHKECCHGDLLECADDRADLAKYICDNQDTISSKLKECCDKPLLEKSHCIAEVEKDAIPENLPPLTADFAEDKDVCKNYQEA...
4OR0_1_k12
1
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445184
P12314
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4X4M_1_k12
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444205
P05979
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2YGO_2_k12
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447315
O60341
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7W3L_2_k12
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4UB6_4_k12
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6027
K9N638
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3FYT_1_k12
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s834
P01008
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O[C@H]1[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)CO[C@@H]1COS(O)(O)O
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1TB6_7_k12
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s623
E7FHF1
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C[C@H](O)[C@H](O)C1=NC2=C(NC1)NC(N)NC2=O
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2DTT_1_k12
2
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679
O66841
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6MD8_2_k12
0
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444205
O11283
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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NSMATLCLGHHAVPNGTLVKTITDDQIEVTNATELVQSSSTGRICNSPHQILDGKNCTLIDALLGDPHCDDFQNKEWDLFVERSTAYSNCYPYYVPDYATLRSLVASSGNLEFTQESFNWTGVAQDGSSYACRRGSVNSFFSRLNWLYNLNYKYPEQNVTMPNNDKFDKLYIWGVHHPGTDKDQTNLYVQASGRVIVSTKRSQQTVIPNIGSRPWVRGVSSIISIYWTIVKPGDILLINSTGNLIAPRGYFKIQSGKSSIMRSDAHIDECNSECITPNGSIPNDKPFQNVNKITYGACPRYVKQNTLKLATGMRNVPEK
5XRS_3_k12
0
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46936292
Q8DIQ1
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CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(O)OC[C@@H](O)CO)OC(=O)CCCCCCCCCCCCCCC
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3A0H_4_k12
2
-6.6
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679
Q8DIF8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5SZ7_1_k12
0
-1.9
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[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1NE8_1_k12
0
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753
O53512
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6AP7_2_k12
0
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