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
174
P03087
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GIEVLGVKTGVDSFTEVECFLNPQMGNPDEHQKGLSKSLAAEKQFTDDSPDKEQLPCYSVARIPLPNINEDLTCGNILMWEAVTVKTEVIGVTAMLNLHSGTQKTHENGAGKPIQGSNFHFFAVGGEPLELQGVLANYRTKYPAQTVTPKNATVDSQQMNTDHKAVLDKDNAYPVECWVPDPSKNENTRYFGTYTGGENVPPVLHITNTATTVLLDEQGVGPLCKADSLYVSAVDICGLFTNTSGTQQWKGLPRYFKITLRKRSVKNSFTEVECFLNPQMGNPDEHQKGLSKSLAAEKQFTDDSPDKEQLPCYSVARIPL...
3BWR_1_k12
0
-3.1
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s85
P06737
[CH1][=CH1][CH0][Branch2][Ring1][=N][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][SH0][NH0][Ring1][=Branch1][H][=CH0][Branch2][Ring2][Branch2][CH0][Branch2][Ring2][Ring1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Branch1][CH2][CH2][...
NC(=[NH2+])NCCC[C@H](NC(=O)c1sccc1NS(=O)(=O)c1cccc2c1NSN2)C(=O)O
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3I97_1_k12
2
-6.4
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447315
Q52424
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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5US1_4_k12
0
-4.8
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753
P0ABU0
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
DdEvAcMvLlYlAdPdVwEdWwHdDwCdScEpGpFpEdDqIwRtYwEiKdStTqDqGaIeAiKeIiTeIgNhRdPvQvVqRqNsAaFdRaPpLsTsVlKvEvMvIlQvArLlAvDvAsRlYpDpDvNsIhGaVeIyIeLqTaGyApGdDqKaAhFrCySaGyGhDdQvKvVqRaGdDpYpGaGaYgKqDdDpSvGgVdHgHdLpNcVvLvDvFvQlRvQsIqRlTlCrPlKhPaVyVeAyMqVtAhGhYeSqIeGaGnGsHqVlLvHrMlMsCgDpLaTyIeAyAeDqNrAyIkFyGaQyTcGcPvKpVpGvShFdDdGp...
DEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRPLTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQKVRGDYGGYKDDSGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNAIFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGLVNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGRNAFNQKRQPDFSKFKRNPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQ...
3T88_3_k12
0
-3.2
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79015
P0A3G3
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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GLKAAQKTLFPLRSIDDVVRLFAAELGREEPDLVLLSLVLGFVEHFLAVNRVGLTYFPVADLSIIAALYARFTAQIRGAVDLSLYPREGGVSSRELVKKVSDVIWNSLSRSYFKDRAHIQSLFSFITGTKLDSSGVAFAVVGACQALGLRDVHLALSEDHAWVVFGPNGEQTAEVTWHGKGNEDRRGQTVNAGVAERSWLYLKGSYMRCDRKMEVAFMVCAINPSIDLHTDSLELLQLQQKLLWLLYDLGHLERYPMALGNLADLEELEPTPGRPDPLTLYHKGIASAKTYYRDEHIYPYMYLAGYHCRNRNVREALQAW...
4OG8_2_k12
0
-2.6
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445318
P29473
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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][Ring2][Ring1][Branch2]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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5TCO_1_k12
2
-5.6
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5288845
P9WQD9
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444205
P31415
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1YKB_1_k12
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20746465
Q8JUX6
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7H7Y_2_k12
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76688
P56216
[C@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch2]
NCC1CCCCC1
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5PAA_2_k12
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753
P9WNX1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SNAMIKQRTLKNIIRATGVGLHSGEKVYLTLKPAPVDTGIVFSRTDLDPVVEIPARAENVGETTMSTTLVKGDVKVDTVEHLLSAMAGLGIDNAYVELSASEVPIMDGSAGPFVFLIQSAGLQEQEAAKKFIRIKREVSVEEGDKRAVFVPFDGFKVSFEIDFDHPVFRGRTQQASVDFSSTSFVKEVSRARTFGFMRDIEYLRSQNLALGGSVENAIVVDENRVLNEDGLRYEDEFVKHKILDAIGDLYLLGNSLIGEFRGFKSGHALNNQLLRTLIADKDAWEVVTFEDARTAPISYMRP
4FW4_1_k12
0
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439709
P11309
[C@@][Branch1][Ring2][CH2][OH0][H][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@](O)(CO)[C@@H](O)[C@@H]1O
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4FLS_1_k12
2
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753
Q9L4P2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6D0Z_1_k12
0
-2.3
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s754
Q3YY33
[C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][Branch1][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][C@H1][Branch1][C][FH0][CH2][Ring1][#Branch2][CH2][C@@H1][Ring2][Ring1][=Branch1][OH0][H]
O=C1NC(=O)N([C@H]2C[C@H](O)[C@H](COP(=O)(O)O)O2)C[C@H]1F
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MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAIMKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSII...
1TLS_1_k12
1
-9.1
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s574
P15121
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ASRILLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHIYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF
2PD5_1_k12
1
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s92
P08709
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CN[C@H]1CCCN(C2=CC=CNN2)C1
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5S2X_1_k12
0
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90655273
Q6RUF5
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OS(O)(O)CCN1CCOCC1
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3ORT_1_k12
0
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s440
Q9Z3Z9
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
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
HdRdSaDeAfAaVeIeVeVeGaAlGaPlAlGrMlMlLlAlGlElLqRlLlAlGvVgEaVyVeVyLeEyRqLaVpEdRpTpGpEaSqRpGdLfGwFaTwAlRvTlMlElVlFcDlQlRqGvIlLpPvRlFvGpEdVfEdTwSaTqQwGaHdFaGlGlLhPtIfDrFlGvVlLaEpGsArWrQnAtAgKgTgVhPgQsSsVsTvEsTvHsLsEnQvWsAsTvGvLsGpAhDhIyRaRyGnHkEdVfLpSaLwTdDdDdGlAqGwViTkVtEwViRqGhPpEvGgKiHdTiLyRiAhAnYaLyVeGyCaDpGaGqRvStSpVl...
HRSDAAVIVVGAGPAGMMLAGELRLAGVEVVVLERLVERTGESRGLGFTARTMEVFDQRGILPRFGEVETSTQGHFGGLPIDFGVLEGAWQAAKTVPQSVTETHLEQWATGLGADIRRGHEVLSLTDDGAGVTVEVRGPEGKHTLRAAYLVGCDGGRSSVRKAAGFDFPGTAATMEMYLADIKGVELQPRMIGETLPGGMVMVGPLPGGITRIIVCERGTPPPPSWHEVADAWKRLTGDDIAHAEPVWVSAFGNATRQVTEYRRGRVILAGDSAHIHLPAGGQGMNTSIQDAVNLGWKLGAVVNGTATEELLDSYHSERH...
2QA1_3_k12
1
-13.1
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753
Q4D3W2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdCaLqKwLdNqLpLpDnHfViFfArNhPqFeMeNaAdAaGpVaLqCaSaTdEpEvDsLvRvCqMrTlApSfSnSgGrAeLyVeShKhSaCaTfSqAaPaRdDqGfNdPdEpPpRaYkMdAaFdPpLfGfSiIfNgSdMrGrLrPgNhLhGhFlDvFvYvLlKcYcAlSqDpLnHdDdYvSvKrKhPaLyFeLySeIySaGyLqSeVlEvErNlVlAvMrVlRlRvLsAqPvVsAcQvEpKrGvVhLaLyEeLyNeLqScChPhNhVdPpGvKdPhQgVrAlYvDpFlEvAsMvRlTvYsLlQvQsVsScLvAsYnGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIEMCLKLNL...
3W7G_1_k12
0
-3.3
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s711
P07901
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NC1NC(Cl)=C2NCN(CC3=CN[C@H](c4ccccc4)O3)C2N1
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7D26_1_k12
1
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8172
Q15PR4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3TE9_1_k12
0
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445184
Q5KUI2
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5AE6_3_k12
0
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s689
P18895
[CH2][Branch1][S][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC=CCCCCCC(=O)OC[C@@H](O)CO
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4AZL_2_k12
0
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s886
P39138
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6I24_5_k12
1
-10.4
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s1096
A0A5S9I252
[C@@H1][Branch2][Ring1][O][NH0][Branch2][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][C@@H1][CH2][C@][Branch1][=Branch2][CH2][NH0][Branch1][C][H][CH2][Ring1][Branch1][CH2][Ring1][Branch2][H][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][C...
CC(C)C[C@@H](NC(=O)OC1CC2(CNC2)C1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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7T44_1_k12
1
-7.5
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8179
Q3Z053
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
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MENVVIIGSGPAGYTAAIYAARANLKPVVFEGFRNGRGGQLMTTTEVENFPGFPEGITGPDLMDRMRKQAERWGSELYTEDVEQVDLSVRPFVIRSSDRELRAHSVIIATGATAKRLGLPSENTFWSRGISACAISDGASPLFKNAEVAVVGGGDSATEEAVYVTKYAKHVHLLVRGERMRASKAMQDRVLANPRITVHFNTGIEDAFGGEVLQGLRLFDTRTGEKRSLDVQGMFYGIGHTPNSKLVAGQVELDEAGYVKVAHGAATSVPGVFSAGDLHDTEWRQAITAAGSGCMAALSAERYLTANNLVREFKQ
7P9E_1_k12
0
-2.7
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753
P60016
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SPRDAVVATYRLRDRKDKLEARAEGIAVGLTIGTWARKSEVAKHCGRVEGIRVLDERPDGDVVAEIDIAYPVANLNGTFASLLVTVFGKLSMDGEIRLERLQMPDELVRQFPGPKFGVEGVRRRLGAYNRPLVMSIFKACAGLTLDELVEAFGEQAEGGVDLVKDDEIFFTEAYATPEDRVRAYAAKADEIAQRTGRRTAYAVNLTGPVHSLRERARRLAELGAGALLVNVVAYGYDVVADLARDPDVDVPILAHPAVSGALYGSPNYGIAADIVLGQLMRLAGADIGIFPSMYGSVTLGREATDRLLQHLRAEGPHKPV...
4NAS_1_k12
0
-3.3
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s999
P0DTC1
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][Ring1][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH2][CH0][Branch1][=N][NH0][Branch1][C][H][CH2][CH2][SH0][...
CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1OP(=O)(O)O
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SMFTDWHEAAIGKTHNRMNFDCGDADLNQFLQRHARQNHEKGTTKTYVALDNSDVTRIHGFYSVSPASLIYAQVPGAISKGLGRYDVPVFRLGRLAVDKSMQGQGLGAQLLLSAGKRCIQAALQVGGVALLIDAKNKQVCDWFKGFGAVPLNDQPLSLLLSFKTLYAALSASGRL
6G96_1_k12
1
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8117
P01857
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6NHL_1_k12
0
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8117
Q9I6D1
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3X1J_3_k12
0
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90655273
P68136
[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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5S58_1_k12
0
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s308
Q471I2
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7E8P_2_k12
1
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8117
Q73RG3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5DI0_3_k12
0
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753
Q9GK12
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4N3S_2_k12
0
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78798
P51449
[OH0][Branch1][=C][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCOCCO
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5I3D_2_k12
0
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176
P14385
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7KB2_2_k12
0
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445184
P61628
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1LR5_1_k12
0
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174
A4TPV4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4XGX_1_k12
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753
Q8N6T7
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4MG6_2_k12
0
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445184
P01857
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5YC5_2_k12
0
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s618
Q9WYT0
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1ZRE_1_k12
1
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176
P29476
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6KW1_1_k12
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89286262
P0DTC1
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CC1(C)NC(=S)C(C)(C)N1O
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5JGN_1_k12
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702
P22509
[OH0][Branch1][C][H][CH2][CH3]
CCO
LdYdIdQdWdLd
LYIQWL
8ANG_1_k12
0
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3777159
Q44467
[C@@][Branch1][=Branch2][N@+1][Branch1][C][H][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
[NH3+]C(CO)(CO)CO
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7GT8_1_k12
0
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Q53VY1
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4H3T_1_k12
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174
P22748
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8QV9_1_k12
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SLSIEARLESIEEKLSMILGLLRTLNLSIEARLESIEEKLSMILGLLRTLN
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8172
Q9Y617
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s627
O95271
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMK
1WU1_1_k12
1
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447315
O66841
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)[C@@H](O)[C@@H](O)C(=O)O
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7N3Y_2_k12
0
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s872
P11309
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CC(C)(C)NC1NN[C@H](c2ccc3[nH]cc([C@H]4NCC=C(C5CC5)N4)c3c2)O1
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PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
4TY1_1_k12
1
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s633
P08659
[CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH0][=CH0][Ring1][Branch2][SH0][C@H1][Branch1][#Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0][NH0][Ring1][N][H]
COc1ccc2c(c1)S[C@H](c1ccccc1F)N2
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4E5D_1_k12
1
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8117
P0C0Y9
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6ROL_2_k12
0
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s638
B0V8G0
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54294271
P9WGV3
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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7E4G_1_k12
2
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31275
P9WMU9
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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2HVW_1_k12
0
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79015
O24313
[CH2][Branch1][Ring1][OH0][H][OH0][H]
OCO
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7FWE_2_k12
0
-2.3
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679
P25321
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s99
P33194
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s48
Q92UV7
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4I3X_1_k12
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s757
P15379
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6MFD_3_k12
1
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s488
P0AC12
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CC1=CNC2=C(N1)C(=O)NC(N)N2
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8SCD_3_k12
1
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45382301
P32986
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3A2Y_1_k12
2
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445184
Q64537
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1F6A_1_k12
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753
Q978J0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2RFM_2_k12
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8200
P19821
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3M8R_3_k12
0
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118946212
L0DSL2
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NC1C=c2ccccc2=CN1
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DAFVGTWKLVSSENFDDYMKELGVGFATRKMGGMAKPNCIISVNGDVITIKTESTLKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVQVQKWDGKSTTIKRKREDDKLVVECVMKGVTCTRVYERA
7G0X_2_k12
2
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174
P84751
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
FdDdSpApEdPpWdTdVpRpNpEpDd
FDSAEPWTVRNED
4P3D_1_k12
0
-1.8
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174
Q9NQG6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MVKVIGRRSLGVQRIFDIGLPQDHNFLLANGAIAHACAFHPQALSFGTEILTVEYGPLPIGKIVSEEINCSVYSVDPEGRVYTQAIAQWHDRGEQEVLEYELEDGSVIRATSDHRFLTTDYQLLAIEEIFARQLDLLTL
5OL1_2_k12
0
-2.5
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311
D3JV03
[C@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
MdLfPdIpTcAlAlDvDlVlQvGvLlLlLvQvLlRvGvLlLlElQvAlIlSlAlLlAlSvRqCqTdKdGpRlQdLgDdApEvLsLlDvLvMpQlVpPlTlFlElLsAlWvAlSvAlElLsLvAlAlEvRlSlLsQvAqIdDdAdGpTqSdSpVlDsRvRlLlIsLsVlFsAsVlEvAsIsTvLvVsHlSvRsLsEvAvIsYcAvEvLsDvLhAdDcGpTvLsHvAvIsAvApDdQpKsLsRvAvLsRcRcSgVnLvSnSlTvAnLlHlDvSsAlRvLvMcVvEvRpPvEvQsIqGqQpVgAdMdGdDpEvLlSvMvIlEl...
MLPITAADDVQGLLLQLRGLLEQAISALASRCTKGRQLDAELLDLMQVPTFELAWASAELLAAERSLQAIDAGTSSVDRRLILVFAVEAITLVHSRLEAIYAELDLADGTLHAIAADQKLRALRRSVLSSTALHDSARLMVERPEQIGQVAMGDELSMIEDQFRRFAADTVAPLAEHIHREDLIIPDSLLAALRDMGVFGLSIPERYGGSAPDDQEDPLTMIVVTEALSQASLAAAGSLITRPEILSRALLSGGTESQKQHWLARLAVGDPLCAIAITEPDYGSDVAGLTLRGTPCEGGWRLNGAKTWCTFAGKAGVLMV...
8CIW_5_k12
0
-3.4
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s240
C3P8N9
[P@@][=Branch1][C][=OH0][Branch2][Branch1][Ring1][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][OH0][Ring2]...
NC1=C2NCN([C@@H]3O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](N5C=CC=C(C(=O)O)C5)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
RdKeIeGeIeIeGeGdTqFpDlPpPpHwYpGqHnLvLqIvAlNvEvVcYcHvAvLvNvLhEqEaVyWeFyLePhNaQqIaPaPqHpKcQpGpRvDpIgTdShVpEvSlRnLvQvMnLvEcLvAqTpEvAvEpEpHrFySdIyCdLcEqErLvSdRdKdGhPhSdYqTvYvDvTvMlLvQvLvTcKvKvYcPvDvVyQaFyHeFyIeIdGeGqDvMvVlEvYcLlPvKpWgYpNpIsEvAvLvLvDvLrVhTaFyVeGyVeAyRePvGvYgKdLnRdTdPpYdPdIhThTyVdEyIgPpEhFdAnVqSdSsSvLvLvRlEv...
RKIGIIGGTFDPPHYGHLLIANEVYHALNLEEVWFLPNQIPPHKQGRDITSVESRLQMLELATEAEEHFSICLEELSRKGPSYTYDTMLQLTKKYPDVQFHFIIGGDMVEYLPKWYNIEALLDLVTFVGVARPGYKLRTPYPITTVEIPEFAVSSSLLRERYKEKKTCKYLLPEKVQVYIERNGLYES
3E27_1_k12
1
-12.8
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125132
P0A3G3
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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EIGTGFPFDPHYVEVLGSRMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYRFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIAFMEFIRPIPTWDEWPEFARELFQAFRTPDVGRELIIDQNAFIEGILPKFVVRPLTEVEMDHYREPFLKPVWREPLWRFPNELPIAGEPANIWALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNLKTVFIGPGLHYLQEDNPDLIGSEIARWLPAL
6SP5_3_k12
0
-4.3
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130215601
P9WNH1
[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
SdHlEvQvFvRlAvAvLvQqLvVqVfDdPdGdDdPcRvSvYqLwDdNdFwIaKwIdGdEaGdSqTqGgItVkCtIwAtTaVgRnSvSpGrKdLiVwAiVkKtKkMgDfLqRvKrQdQpRdRnEvLlLvFcNqEvVrVvIcMqRvDdYpQdHdEpNqVaVwEhMwYdNgSwYyLcVdGpDrEiLiWmVtViMtEhFdLqEpGlGaAfLqTlDvIlVlTqHpTdRaMdNdElEqQlIlAlAqVqClLlAsVvLlQvAsLlSvVrLcHqAvQqGfVkIaHqRqNeIdKaSrDnSqIwLgLhThHlDlGqRrViKhLgShDdFs...
SHEQFRAALQLVVDPGDPRSYLDNFIKIGEGSTGIVCIATVRSSGKLVAVKKMDLRKQQRRELLFNEVVIMRDYQHENVVEMYNSYLVGDELWVVMEFLEGGALTDIVTHTRMNEEQIAAVCLAVLQALSVLHAQGVIHRNIKSDSILLTHDGRVKLSDFGFCAQVSKEVPRRKELVGTPYWMAPELISRLPYGPEVDIWSLGIMVIEMVDGEPPYFNEPPLKAMKMIRDNLPPRLKNLHKVSPSLKGFLDRLLVRDPAQRATAAELLKHPFLAKAGPPASIVPLMRQNR
7S46_1_k12
0
-4.7
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s645
P13922
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CC1(C)NC(N)NC(N)N1OCCCOc1cc(Cl)c(Cl)cc1Cl
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1J3I_2_k12
1
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867
O60885
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CC(=O)O
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5MB4_2_k12
0
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125132
Q6YMS4
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OCC(CO)(CO)NCCCNC(CO)(CO)CO
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8B5K_4_k12
0
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s171
Q70GK9
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NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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RPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYGREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEARPIIAFMSDLGTTDDSVAQCKGLMYSICP...
2V7T_1_k12
1
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12025
P49587
[CH2][CH2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH2][Ring1][#Branch1]
O=C1CCCN1
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7Q2K_1_k12
0
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887
Q9Y697
[CH3][OH0][H]
CO
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7TW9_2_k12
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P02945
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s31
P07550
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4P1U_1_k12
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s904
P60016
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6CW9_1_k12
1
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8117
Q29422
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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2QI9_2_k12
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174
O07566
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7KZ6_2_k12
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8172
Q47PU3
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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QPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGY...
4C74_1_k12
0
-3.5
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445395
P03452
[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
RdSdYfPdAdIdPdRqIfYaAeEaTeTpLpNcMaLlLcKvRfAlKnKdPrRaVaHdSaIpDvEnYcLvKvDvGvGfYcQvAlLvEvKlAlLlNvMdSaPlEvEvIlIlDvWlVqDqKlSlTqLqRfGfRlGqGfAdGgFhPrTqGsKvKlWlKvFlAlVlQvNePdGdPdReYeFeIeCaNqAaDaEpSdEfPfGlTdFdKfDlRlIsIcIlEgRhDpPvHsLlLlIvEsGlIsIlIsSsScYrAsInGvAhNqEeAyYeIyYeIhReGqEvYpPrArGsYqYvIsLnRvDvArIqEvEvAcKvKvKvGqFcLaGaKaNc...
RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVPFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
8QG1_2_k12
1
-10.6
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176
P06278
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
LdNqGeTeLeMaQaYqFdEaWlYfMdPaNlDpGqQcHqWlKvRvLlQlNvDcSlAvYvLcAlEvHlGrIhTqAeVyWeIyPfPaAqYaKdGaTlSaQqDsDpVsGhYlGqAaYaDdLlYpDqLsGlEcFwHcQdKrGnTgVsRgThKsYhGhThKlGvEsLnQlSsAsIlNvSsLnHvSvRsDnIrNaVyYaGyDeVqVrIqNqHaKhGhGnAaDpAfTwEdYwVfTwAwVfEfVaDdPqAqDaRrNvRhVtTdSdGdEiQdRtIfKtAaWrTwHwFhQqFpPvGrRcGhSqTvYpShDrFdKiWtYgWlYvHqFfDqGw...
LNGTLMQYFEWYMPNDGQHWKRLQNDSAYLAEHGITAVWIPPAYKGTSQDDVGYGAYDLYDLGEFHQKGTVRTKYGTKGELQSAINSLHSRDINVYGDVVINHKGGADATEYVTAVEVDPADRNRVTSGEQRIKAWTHFQFPGRGSTYSDFKWYWYHFDGTDWDESRKLNRIYKFQGKAWDWEVSNENGNYDYLMYADIDYDHPDVTAEIKRWGTWYANELQLDGFRLDAVKHIKFSFLRDWVNHVREKTGKEMFTVAEYWQNDLGALENYLNKTNFNHSVFDVPLHYQFHAASTQGGGYDMRKLLNGTVVSKHPVKAVT...
6TP1_2_k12
0
-2.3
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20386
P20092
[CH1][=Branch2][Ring1][O][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH2][CH0][=CH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Ring1][N][=OH0]
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O
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4NV5_1_k12
1
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78226014
P19549
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][FH0][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][S]
OC[C@@]1(F)OC[C@H](O)[C@@H](O)[C@@H]1O
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4AMX_3_k12
2
-5.5
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446996
P25321
[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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5VU0_2_k12
0
-4.3
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s573
Q7NDN8
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][CH1][=CH0][Ring1][#Branch1][NH0][Branch1][C][CH3][CH2][CH2][Ring2][Ring1][#Branch1]
CN1CC[C@@H](C(=O)O)[C@@H](c2ccccc2)c2cc(Br)ccc21
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7G0B_1_k12
1
-9
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753
Q7A338
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2DSO_1_k12
0
-2.3
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177
P49888
[CH1][=Branch1][C][=OH0][CH3]
CC=O
RdTdPdSdLdPpTd
RTPSLPT
4Y5I_2_k12
0
-1.3
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[0,0,1,1,1,0,0]
444205
P19549
[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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4DKV_2_k12
0
-4
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