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
Q9NP87
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdSkIfEwVwKwVkQwQfLdDdPpVpNpGdNiKhDtVfGfTtVwTiIwTdEaSdNpYqGaLiVkFtTwPdDwLgQfGdLaSaAfGdLwHwGfFkHwIwHaEaNaPlSdCqEaPfKpEdKdEpGrKdLrTaAgGrLcGvAqGpGgHgWaDaPvKvGpAlKpQwHfGaYaPlWpQdDpDsAhHrLvGgDgLwPgAiLfTgVqLdHnDrGgTtAgTgNdPmVgLgArPrRsLhKgHdLlDvDvVrRaGrHiSkImMfItHaTpGdGhDaNpHgSgDcHpPpAhPhLrGrGgGrGpPgRtMgAmCmGtVgItKd
ASIEVKVQQLDPVNGNKDVGTVTITESNYGLVFTPDLQGLSAGLHGFHIHENPSCEPKEKEGKLTAGLGAGGHWDPKGAKQHGYPWQDDAHLGDLPALTVLHDGTATNPVLAPRLKHLDDVRGHSIMIHTGGDNHSDHPAPLGGGGPRMACGVIK
2AQP_1_k12
0
-2.6
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447614
P84751
[C@][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch2][Ring1][N][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][=N][CH0][=Branch1...
CO[C@]1(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CNC(=O)c2ccccc2)O1
TdWwGaVkSdSwPdKaNeVdQeGeLeSaGqSaCkLdLkIiPwCmIfFtSdYdPdApDpVdPdVqSpNdGaIkTwAkIwWkYfYfDpYcSvGpKpRgQaVtVqIdHtSrGvDdPcKvLsVhDdKpRvFnRpGpRfAkEdLfMpGdNdMsDvHrKrViCgNmLiLmLgKhDrLdKdPqEvDsSfGgTwYmNwFmRkFmEdIrSdDpSpNpRiWdLiDhVpKrGtTyTgVyTgVyTdTpDd
TWGVSSPKNVQGLSGSCLLIPCIFSYPADVPVSNGITAIWYYDYSGKRQVVIHSGDPKLVDKRFRGRAELMGNMDHKVCNLLLKDLKPEDSGTYNFRFEISDSNRWLDVKGTTVTVTTD
1OD9_1_k12
2
-6.1
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753
A0A7H0DNA4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdMvDvKvLlRvVvLlYvDvEvFlVvTvIlScKqDvNvLvEcRvEvTqGvLdSfAwSaDdVaDdMvDvFqDvLlNvIvFlMlTvLlVqPvVvLlEcKvKvVqCnVhIqTdPpTpIdEdDlDvKsIlVlTvMsMqKvYvCaSaYpQcSsFgSrFrWcFpLvKpSdGrAdVtVsKnSnVsYlNvKvLdDdDpVvEvKnEvKvFnVsAvTsFsRsDvMnLsLvNvVsQvTvLvIvSvLvNvSvMvYvTvRvLvRvQvDvTvEvDvIvVvSvDvSvKd
SMDKLRVLYDEFVTISKDNLERETGLSASDVDMDFDLNIFMTLVPVLEKKVCVITPTIEDDKIVTMMKYCSYQSFSFWFLKSGAVVKSVYNKLDDVEKEKFVATFRDMLLNVQTLISLNSMYTRLRQDTEDIVSDSK
8IZU_1_k12
0
-2.7
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753
O67099
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
IdVaGqGfYaTfCcGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHgFaCeGiGwSgLaIaNfSqQwWkVtVkSfAfAqHvCpYdKdSpGfIiQwViRwLgGrEdDfNqIpNvVdVpEdGdNrEiQdFiIfStAwSpKdSkIaVqHpPpSpYqNdSpNvTlLrNdNsDgImMmLmItKtLtKpSdAgAhSdLdNdSsRsVhAdShIfSaLaPdTqSdCaAdSaAfGfTfQkCwLkIaSkGfWqGaNaThKdSlSpGdTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhShDpSvSlCvKcSvAlYpPpGpQrIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3A84_2_k12
0
-3.1
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753
P07550
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4BF2_2_k12
0
-2.8
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8117
Q6SJQ7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7KUT_2_k12
0
-3.5
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753
Q04957
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5XTA_1_k12
0
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284
B9K7M6
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O=CO
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5E7H_2_k12
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439709
O85465
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OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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6WN8_3_k12
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1032
P79800
[CH0][=Branch1][C][=OH0][Branch1][Ring1][CH2][CH3][OH0][H]
CCC(=O)O
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3QH0_6_k12
0
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444205
P37571
[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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1HQL_2_k12
0
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s148
E9QYP0
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=C...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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PRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPD...
4B65_3_k12
1
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s184
P02768
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NS(=O)(=O)C1=CC=C(N2C(=O)C=CC2=O)NC1
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6SOV_2_k12
2
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444205
Q5RBU9
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1BX2_1_k12
0
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s232
P9WGR1
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4UVH_2_k12
1
-10.4
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8117
P04637
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5AB9_2_k12
0
-3
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s217
O34468
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CCOc1ccc2cc(C3NN(C(C)C)C4NCNC(N)=C34)ccc2c1
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3UQF_1_k12
1
-9.6
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679
P06239
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
KdPpWlWvEpDdEpWqEaVdPdRcEvTqLkKdLfVdEaRwLdGdAaGdQlFfGfEtVwWtMwGiYgYgNnGpHpThKtVkAiVkKtSwLgKdQpGpSsMdSdPlDvAlFvLcAvEqAvNvLvMlKvQvLqQdHdQvRqLaVwRhLfYrAhVwVhTsQdEpPrItYiItIiTiEdYdMaEvNqGaSfLqVlDvFnLcKpTdPpSvGnIvKpLdTdIvNlKlLlLlDvMqAlAlQsInAlEvGsMlAlFsIcEvEvRqNqYkIaHqRqDpLdRaArAnNqIwLgVaShDpTvLgShCiKhIgAhDdFrGsLvAmRdLrIhEp...
KPWWEDEWEVPRETLKLVERLGAGQFGEVWMGYYNGHTKVAVKSLKQGSMSPDAFLAEANLMKQLQHQRLVRLYAVVTQEPIYIITEYMENGSLVDFLKTPSGIKLTINKLLDMAAQIAEGMAFIEERNYIHRDLRAANILVSDTLSCKIADFGLARLIEDNEYTAREGAKFPIKWTAPEAINYGTFTIKSDVWSFGILLTEIVTHGRIPYPGMTNPEVIQNLERGYRMVRPDNCPEELYQLMRLCWKERPEDRPTFDYLRSVLEDFFTATE
3AC1_1_k12
0
-2
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[0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
Q4JAK2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdLfKeVeAeLeVaNfIaPqLaRpVdPvGpSdDpAhWtIaSaVqPvPgQqGfYdGdGqIlQsWpVlVvAnNlLqMvDvGlLcLvEvLvGpHyEqVyFeLyLhGlAhPcSyPdGdRdPpGsLyThVdVdPnAhGnEqPlEvEsIvElRvWcLqRlTpAdDdVgDqVeVyHeDyHaSnGqGpVsIdGdPdApGsLgPdPpGlTrAfFyIaSySeHdHqFdTqTeRaPgVpNdPlVkGrCyTeYfSqSdRpAlQsRcAvHsCnGvGfGdDdDpAhPhVhIfPaIrPaVdDdPlAvRqYaRqSaApAvDnQpVqAaKaEdDfFa...
PLKVALVNIPLRVPGSDAWISVPPQGYGGIQWVVANLMDGLLELGHEVFLLGAPSPGRPGLTVVPAGEPEEIERWLRTADVDVVHDHSGGVIGPAGLPPGTAFISSHHFTTRPVNPVGCTYSSRAQRAHCGGGDDAPVIPIPVDPARYRSAADQVAKEDFLLFMGRVSPHKGALEAAAFAHACGRRLVLAGPAWEPEYFDEITRRYGSTVEPIGEVGGERRLDLLASAHAVLAMSQAVTGIWCEPGATVVSEAAVSGTPVVGTGNGCLAEIVPSVGEVVGYGTDFAPDEARRTLAGLPASDEVRRAAVRLWGHVTIAERY...
2IV3_1_k12
0
-4.1
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
P47895
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdCfLaKwLdNdLdLpDnHfVtFfArNhPqFeMeNaAdAaGpVfLqCaSaTdEpEvDsLvRvCqMrTlApSfSnSgGrAeLyVeShKhSaCaTfSqAaPaRdDqGfNdPdEpPpRaYwMdAaFdPpLfGfSiIwNgSqMrGrLrPhNhLhGhFlDvFvYvLlKcYcAlSqDpLnHdDdYpSvKsKhPaLyFeLySeIySeGyLlSaVlEvErNvVlAvMsVlRlRvLsAqPvVsAcQvEvKrGvVhLaLyEeLyNeLqSaCnPqNrVhPpGpKrPhQrVqAlYvDpFlEvAsMvRlTvYsLlQvQsVsScLvAsYnGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIMCLKLNLL...
2E6D_1_k12
0
-3.2
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2QMX_2_k12
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s986
P27487
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6G3A_2_k12
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s228
P42556
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3BMQ_1_k12
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5288834
P12823
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Q03405
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6SFH_1_k12
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753
P00720
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3MKI_1_k12
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753
P23427
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7LJ1_3_k12
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s13
Q95460
[NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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9BCZ_2_k12
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s155
O60674
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C[C@H](NC1C=C(C2=CNN(C)C2)C=C(NC2=CNC=CN2)N1)c1ccc(F)cc1
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8BX9_1_k12
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5231521
Q99RB2
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7JH4_2_k12
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8117
Q99986
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6NPN_2_k12
0
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261395
Q9H2K2
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O=c1cc(-c2ccccc2)oc2ccc(F)cc12
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4L2G_2_k12
1
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17472
P11597
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OCCOCCOCCOCCOCCOCCO
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7QKB_5_k12
0
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s129
Q15102
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3LFZ_3_k12
1
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s645
O35013
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2OJ9_1_k12
1
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s604
Q9Z2V5
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SMSYTWTGALITPCVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVWKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAGTQEDEASLRAFTEA...
5PZL_2_k12
1
-9.6
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8117
Q96IY4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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LPRPIRNLEVKFTKIFINNEWHESKSGKKFATCNPSTREQICEVEEGDKPDVDKAVEAAQVAFQRGSPWRRLDALSRGRLLHQLADLVERDRATLAALETMDTGKPFLHAFFIDLEGCIRTLRYFAGWADKIQGKTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLVWKLAPALCCGNTMVLKPAEQTPLTALYLGSLIKEAGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVKEAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYSEFVRRSVEYAK...
7QK9_1_k12
0
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s693
Q49YD7
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C[C@@H](C1=CN2C=CNC2C=C1)n1[nH][nH]c2[nH]cc(C3=CN(C)NC3)[nH]c1=2
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KKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREA...
5LBW_2_k12
1
-9.9
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176
P00183
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4KRT_1_k12
0
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82706605
L0DSL2
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CONC1CCS(=O)(=O)c2ccc(F)cc21
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7FM4_1_k12
1
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5288834
P05979
[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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AGITGTWYNQLGSTFIVTAGADGALTGTFESNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVGITGTWYNQLGSTFIVTAGADGALTGTFESAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKV
1SWU_1_k12
2
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s613
P68400
[CH2][C@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][Branch1]
O=C(O)[C@@H]1OC[C@H](OS(O)(O)O)[C@@H](O)[C@@H]1O
SdGaPwVaPfSdRaAaRpVpYlTgDcVlNvTvHpRdPdRpEvYlWaDvYlEvSpHdVdVdEdWaGaNeQcDvDqYkQdLfVdRaKwLdGdRqGdKpYfSwEtVkFtEfAiIaNrIvTvNpNrEaKtVkViVkKtIfLgKdPdVdKdKvKsKlIvKsRnElIvKsIlLlEvNlLcRaGpGfPqNqIaIwThLfAdDhIwVhKaDhPpVpSvRrTtPtAiLtViFtEhHdVdNdNfTdDqFcKvQvLcYlQvTvLdTaDlYvDlIlRlFqYvMlYlEsIvLlKsAvLlDvYsCsHvSnMnGqIkMaHqRqDaVdKdPsHvNq...
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
7B8I_1_k12
0
-4.2
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1567
P22303
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
SdFdQdTdQpHdDdPlRvTaRdLaGaAwTaPqLdPpGpGlAqGaTiRkFhRkLdWaTfSdTdAfRpTwVkAwVkRqVkNpGrTrEtHdVgMwTdSdLdGpGnGrImYtEmLdEgLdPsVhGhPfGfAiRwYiLaFmVaLgDnGnVrPtTaPeDgPlYqAaRlFaLdPqDpGaVlHrGgEtAgEtVhVdDyFlGvTpFdDdWfTpDqApDvWfHfGfIdKaLlAlDqCaVaFeYeEeVdHeVqGqTfFaTaPpEqGsTaYlRqAvAvAlEvKcLlPvYvLvKvElLlGqVgTaAeIyQeVyMfPaLqAaAtFdDdGfQlRd...
SFQTQHDPRTRLGATPLPGGAGTRFRLWTSTARTVAVRVNGTEHVMTSLGGGIYELELPVGPGARYLFVLDGVPTPDPYARFLPDGVHGEAEVVDFGTFDWTDADWHGIKLADCVFYEVHVGTFTPEGTYRAAAEKLPYLKELGVTAIQVMPLAAFDGQRGWGYDGAAFYAPYAPYGRPEDLMALVDAAHRLGLGVFLDVVYNHFGPSGNYLSSYAPSYFTDRFSSAWGMGLDYAEPHMRRYVTGNARMWLRDYHFDGLRLDATPYMTDDSETHILTELAQEIHELGGTHLLLAEDHRNLPDLVTVNHLDGIWTDDFHHE...
2BXZ_3_k12
0
-2.2
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174
Q8RQU9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdAaGaLfGfNfVfTpGdAwVdAdSdGqDqSkLiTkLtTwLtDdNdGpTdSpAqStDkIiLwEiLwDgVcLqSeEqEfLkLiRkViDkYtRfPhSsGpAdAdPkSfPdSfTdPlMqIfDdPpDpAfShWgDdArVqGrAwTdIwDaTpSpGdDaPfItVwVtThThPqRfMwRiIwEtIfAgRgTgPgAtRkMiTwIiKaKgAnDvGrThTtLaLkWiEaPdApSrGhGaVdFdEqDfGwVgRkFiQfRgGqSlTpDwNwIkYfGfIfRkSaFdNaApQvEdDdVgGdGdLgLtRdNqSfSdDfHdPkAaHdAcGdQdQh...
MAGLGNVTGAVASGDSLTLTLDNGTSASDILELDVLSEELLRVDYRPSGAAPSPSTPMIDPDASWDAVGATIDTSGDPIVVTTPRMRIEIARTPARMTIKKADGTTLLWEPASGGVFEDGVRFQRGSTDNIYGIRSFNAQEDVGGLLRNSSDHPAHAGQQGDAGGPFMWSTAGYGVLVDSDGGYPYTDTTGKLEFYYGGTPTEGRRYTKTNVEYYIMVGEPKEIMASYAQVTGTAPMLPKWSLGFMNFEWGIDQDELEAHVDGYRARNIPIDAFALDYDWMDYGEDNYGEFRWNTDNFPDAATTQLKEDMEAEGIRLIGI...
5X7O_1_k12
0
-2.6
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3260010
Q5IS73
[CH1][=Branch2][Ring1][=N][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C...
CC(C=CC=C(C)C=CC=C(C)CCCC(C)C)=CC=CC=C(C)C=CC=C(C)CCC=C(C)CCCC(C)C
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ADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIGPIYLGASGIAAFAFGSTAILIILFNMAAEVHFDPLQFFRQFFWLGLYPPKAQYGMGIPPLHDGGWWLMAGLFMTLSLGSWWIRVYSRARALGLGTHIAWNFAAAIFFVLCIGCIHPTLVGSWSEGVPFGIWPHIDWLTAFSIRYGNFYYCPWHGFSIGFAYGCGLLFAAHGATILAVARFGGDREIEQITDRGTAVERAALFWRWTIGFNATIESVHRWGWFFSLMVMVSASVGILLTGTFVDNWYLWCVKHGAAPDYPAYLPATPDPASLPG...
6ZI6_1_k12
2
-6.8
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3246906
P01902
[C@@H1][Branch1][=N][CH2][CH2][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][C][CH1][=CH1][C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH2][CH3]
CCCCC[C@H](O)C=C[C@H]1[C@H](O)CC(=O)[C@H]1CCCCCCC(=O)O
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KVQLQQSGAELVKPGASVKLSCKASGYTFTEYFIHWVKQRSGQGLEWIGWFYPGSGSLNYNGKFKDKATFTADKSSSTVYLELSRLTSEDSAVYFCASHAYDKEPYWGQGTLVTVSAAKTTPPSVYPLAPGSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIVPRDVLMTQTPLSLPVSLGDQASISCRSSQSIVHSNGNTYLEWYLQKPGQSPKLLIYKVSNRFSGVPDRFSGSGSGTDFTLKINRVEAEDLGIYYCLQGSHVPLTFGAGTTL...
3WHX_1_k12
1
-7.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
P0A2F8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
TdSlDkTaVkFeVkReEaTfQqIaPaIaLaIqEqRaQpDwNdVfLgFmMkLiRkLiNfAdKqEpSfRfSwLwDwEkVwVkLkNfFkGdKpDpVaNdMlAqDfIwQfSkVkKwLkYkYwSqGaTfEaAdRpQvNcYpGpKvKpFdFrTaPrVdSdYqIaSdSqHqTdPaGpKgTrLrAdAgNdPcSvYrSiIpNtKqSaQmVdNgNsPdGdRrKmVdImLgNtAhNrQgKgLhFdPnGtImNiYmFmWtImSiLtQhMtKhPlGqAdSdLqLaDgKwViSdAmKdIgVdTfViKdVtDpNnKhEtAhLhMyHdTyVpSyPd...
TSDTVFVRETQIPILIERQDNVLFMLRLNAKESRSLDEVVLNFGKDVNMADIQSVKLYYSGTEARQNYGKKFFTPVSYISSHTPGKTLAANPSYSINKSQVNNPGRKVILNANQKLFPGINYFWISLQMKPGASLLDKVSAKIVTVKVDNKEALMHTVSPENIAHRVGVGVRHAGDDGSAAFRIPGLATTNKGTLLGVYDVRYNSSVDLQEHVDVGLSRSVDGGKTWEKMRLPLAFGETGGLPAAQNGVGDPSILVDTKTNTTWVVAAWTHGMGNQRAWWSSYPGMDMNHTAQLVLSKSTDDGKTWSEPINITDQVKDPS...
4Q6K_1_k12
0
-3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
O23346
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdAwRqIkGfEwVdKwRdEdTdKqEfTkNtVkSiVkKiIkNtLlDpGaHqGlVaSqDaSdSdTqGvIdPvFlLvDsHvMlLsDsQlLlAsSvHqGlLvFmDnViHhVmRyAmTdGgDdTcHvIvDnDcHqHvTsNlElDvVhAlLlArIlGlTqArLlLqKrAsLcGdEfRvKfGqIfNpRqFkGfDwFdTwAfPfLdDvEfAwLiIkHiVkSiLkDgLqSqGlRaPfYdLeGaYeNdLdEdIqPpTdQqRdVdGpTnYdDgTvQvLsVlEvHsFsFnQnSsLsVcNlTsSnGsMmThLmHyImRdQtLpAgGdKhNhSn...
SARIGEVKRETKETNVSVKINLDGHGVSDSSTGIPFLDHMLDQLASHGLFDVHVRATGDTHIDDHHTNEDVALAIGTALLKALGERKGINRFGDFTAPLDEALIHVSLDLSGRPYLGYNLEIPTQRVGTYDTQLVEHFFQSLVNTSGMTLHIRQLAGKNSHHIIEATFKAFARALRQATESDPRRGGTIPSSKGVLSRS
5ELW_1_k12
0
-2.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
s776
E5Y7I4
[CH2][Branch1][N][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring2][CH2][OH0][H][OH0][H]
OC[C@H](O)CS(O)(O)O
NdRcQvGpRpEpRlVlYcKvIlLqDvRvIaQpFpThVaPaHaVeDfIeElRlAlRqYqFlTqEvSqMlRvQpTdEpGpEaLqLvTlLlRsWlAlKvAsLlKlNsVsAlEvKpMpTdVwYdIdTaPpDsQfLlLaAgGgRdVrGgQdLpGyRfYyGeIyLdYdPcEqIqDaGlDvFlYcIvEpVfMvKvDcLqPqNvRpEpKfSrPhFyQdIyDdPpAvAvAsAvIcLsMvEpEpIrAsPvYvWcEvGvKrThYlHlEqHvLlNlKvVpLpPdApEvIqRcGlVqTeYaHdDdEsRrGrLlKhSgKnFlVaVkSyEfTdSc...
NRQGRERVYKILDRIQFTVPHVDIERARYFTESMRQTEGELLTLRWAKALKNVAEKMTVYITPDQLLAGRVGQLGRYGILYPEIDGDFYIEVMKDLPNREKSPFQIDPAAAAILMEEIAPYWEGKTYHEHLNKVLPAEIRGVTYHDERGLKSKFVVSETSSYRSALQWVPDYEKAMKRGFIDIQNEAKAKLAGLDLTNSVDIWEKKPFLEAMIIVCDAIMIWAKRHAQLARDTAAATSDPVRKQELLRMADICEHVPAYPARNFREAVQCQWFVQMFSRIEQKASAIISNGRMDQYLYPYYKKDIEEGTLTSEEAKELLE...
6LON_2_k12
2
-5
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8761
P00918
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7NZS_1_k12
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84029
P42242
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5IGJ_1_k12
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445395
Q6FPN0
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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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SALTDLFPLPIVQAPMAGGVSVPQLAAAVCEAGGLGFLAAGYKTADGMYQEIKRLRGLTGRPFGVNVFMPQPELGAVEVYAHQLAGEAAWYETELGDPDGGRDDGYDAKLAVLLDDPVPVVSFHFGVPDREVIARLRRAGTLTLVTATTPEEARAVEAAGADAVIAQGVEAGGDQGTHRDSSEDDGAGIGLLSLLAQVREAVDIPVVAAGGIMRGGQIAAVLAAGADAAQLGTAFLATDESGAPGPHKRALTDPLFARTRLTRAFTGRPARSLVNRFLREHGPYAPAAYPDVHHLTSPLRKAAAKAGDAQGMALWAGQGH...
3BW3_2_k12
1
-11
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s726
Q8WWQ0
[CH3][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][OH0][NH0][Branch1][C][H][C@@H1][Ring1][=Branch2][CH3]
CC1=C(N)ON[C@@H]1C
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5S8K_1_k12
2
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92209481
Q6T1W7
[C@@H1][Branch1][O][CH2][OH0][P@@][Branch1][C][OH1][Branch1][C][OH1][=OH0][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][Ring2][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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SELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAVSELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQA...
6PF3_2_k12
1
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105021
P16092
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][=Branch2]
O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O
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KKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSP...
3O8O_2_k12
1
-7.1
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8172
P02879
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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QVLHDGFNFDPAIPKADEPLTITFKAPEGSNFYGYADDLYLHSGTGANWTGAPTWGDNQNKYRLKKTKDNVWSITLSSSIRHFYSVAPSTPLQTINLIVRDAEGSQQTYDYATLVEDSQNGFIWEEPQKAPLPISGEEKEGIHIHSATSIMLVLYDKDSQGGHKDCVFVTGNFNNWKLDSRYMMKYDETNHCWWITLEELTAGETQFQYFVYSASDGGTYLCDPYCEQALEKGVDTNFPTGAQAPYVSVVSTNPQPYQWSAGEFEMKNKENPVIYELLLRDFTSSGNLAGAMEKLPYLKELGIDAIELMPVQEFAGNDSW...
8DL1_5_k12
0
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9826528
Q8GQN9
[CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][C][IH0][CH1][=CH0][Ring1][#Branch1][FH0][=CH0][Branch2][Ring1][Ring1][CH0][Branch1][#C][NH0][Branch1][C][H][OH0][CH2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][=OH0][CH1][=CH1][CH0][Branch1][C][FH0][=CH0][Ring2][Ring1][=N][FH0]
O=C(NOC[C@H](O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
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ELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGL
3EQG_1_k12
1
-8.5
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7VUW_2_k12
0
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s891
A0A087WNH6
[CH0][Branch2][Ring1][S][CH0][Branch2][Ring1][O][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][N][=OH0][=CH1][CH0][=CH0][Branch2][Ring1][Ring1][CH0][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch1][NH0][Branch1]...
CC(=O)Nc1cc(NC(=O)C2=CC3=C(c4ccc(N)cc4C)NN(C)C3C=C2)ccc1C
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SVTEQLRHCSEILKEMLAKKHFSYAWPFYNPVDVNALGLHNYYDVVKNPMDLGTIKEKMDNQEYKDAYKFAADVRLMFMNCYKYNPPDHEVVTMARMLQDVFETHFSKIPIASVTEQLRHCSEILKEMLAKKHFSYAWPFYNPVDVNALGLHNYYDVVKNPMDLGTIKEKMDNQEYKDAYKFAADVRLMFMNCYKYNPPDHEVVTMARMLQDVFETHFSKIPIEASVTEQLRHCSEILKEMLAKKHFSYAWPFYNPVDVNALGLHNYYDVVKNPMDLGTIKEKMDNQEYKDAYKFAADVRLMFMNCYKYNPPDHEVVTMA...
7L99_1_k12
1
-9.5
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753
Q7N562
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
5VUC_2_k12
0
-3.6
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s461
P0C0Y9
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2HJ6_3_k12
1
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8172
P51955
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5F05_4_k12
0
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98114033
Q0QF01
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6A3I_2_k12
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P0DOX5
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5S00_2_k12
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s717
P51765
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5UT5_4_k12
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54294271
Q6J4G7
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7O8U_2_k12
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9347
P00489
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7Q7M_6_k12
1
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62551
P22734
[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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RITLKESGPPLVKPTQTLTLTCSFSGFSLSDFGVGVGWIRQPPGKALEWLAIIYSDDDKRYSPSLNTRLTITKDTSKNQVVLVMTRVSPVDTATYFCAHRRGPTTLFGVPIARGPVNAMDVWGQGITVTISSTSTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPKSCDKALQLTQSPSSLSASVGDRITITCRASQGVTSALAWYRQKPGSPPQLLIYDASSLESGVPSRFSGSGSGTEFTLTISTLRPEDF...
3LEV_1_k12
0
-4.8
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8117
P00396
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5G1F_3_k12
0
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753
P37551
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7FCQ_1_k12
0
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867
P00163
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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4XMT_2_k12
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s587
Q9GZQ8
[CH1][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][NH0][CH1][=CH1][NH0][Branch1][C][H][CH1][Ring1][=Branch1][NH0][Ring1][=C][H]
OC1=CC(O)NC2NC=CN12
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KTFKQRRTFEQRVEDVRLIREQHPTKIPVIIERYKGEKQLPVLDKTKFLVPDHVNMSELIKIIRRRLQLNANQAFFLLVNGHSMVSVSTPISEVYESEKDEDGFLYMVYASQETF
7GAA_2_k12
0
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444205
P60016
[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
LdTfLaGaNaTdTkSfSkVfIfLwTdNaYdMpDlTqQdYiYwGgEwIkGfIwGaTvPvPtQdTiFfKtVaVqFeDkTqGqSaSfNaVwWeVfPaSaSpKlCaSpRvLvYqTvAlCnVvYpHgKrLhFdDyAlSvDpSgSpSfYkKdHdNdGfTaEkLdTkLdRdYdSqTfGdTiVfSiGaFgLwSiQwDtIwImTgVdGgGnIdTiVfTtQfMiFhGgEhVtTrEgMdPhAcLvPpFsMvLvAdEpFtDgGiVyVqGhMpGfFdIlElQrAhIvGvRsVgThPgIvFlDvNrIvIvSvQvGnVhLaKnEaDsVkFkSwFk...
LTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFI...
7XGK_1_k12
0
-4.2
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8172
O91745
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6VUA_4_k12
0
-3.8
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174
938275
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ZN6_2_k12
0
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8200
P01857
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8G0M_2_k12
0
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6YQN_1_k12
0
-3.4
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15731
Q6B0I6
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH0][Ring1][Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][H]
Oc1ccccc1-c1ccccc1O
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AQNPNCNIMIFHPTKEEFNDFDKYIAYMESQGAHRAGLAKIIPPKEWKARETYDNISEILIATPLQQVASGRAGVFTQYHKKKKAMTVGEYRHLANSKKYQTPPHQNFEDLERKYWKNRIYNSPIYGADISGSLFDENTKQWNLGHLGTIQDLLEKECGVVIEGVNTPYLYFGMWKTTFAWHTEDMDLYSINYLHLGEPKTWYVVPPEHGQRLERLARELFPGSSRGCGAFLRHKVALISPTVLKENGIPFNRITQEAGEFMVTFPYGYHAGFNHGFNCAEAINFATPRWIDYGKMASQCSCGEARVTFSMDAFVRILQP...
5PHC_2_k12
0
-4.6
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679
P57665
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDqMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQaArGpNhVdQtLwRrVfIdGdHwSdMaQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQaPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GBY_1_k12
0
-2
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8117
P06312
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6OL7_2_k12
0
-2.6
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79025
Q92974
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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7KI5_4_k12
0
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444205
Q3MHW7
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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7WHA_2_k12
0
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s864
A4IYB6
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Cc1ccccc1-c1cc(C(=O)n2cccc2)ccc1C
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5JAP_2_k12
1
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679
Q6P9V9
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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8AHM_3_k12
0
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8200
P27707
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8QFM_3_k12
0
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7478
Q6N8N2
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][N]
COc1ccc(C(=O)O)cc1
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TIPHLAIDPFSLDFFDDPYPDQQTLRDAGPVVYLDKWNVYGVARYAEVHAVLNDPTTFCSSRGVGLSDFKKEKPWRPPSLILEADPPAHTRPRAVLSKVLSPATMKTIRDGFAAAADAKVDELLQRGCIDAIADLAEAYPLSVFPDAMGLKQEGREHLLPYAGLVFNAFGPPNELRQTAIERSAPHQAYVNEQCQRPNLAPGGFGACIHAFTDTGEITPDEAPLLVRDLLSAGLDTTVNGIGAAVYCLARFPGELQRLRSDPTLARNAFEEAVRFESPVQTFFRTTTREVELGGAVIGEGEKVLMFLGSANRDPRRWSDP...
7N60_1_k12
2
-5.7
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753
P29808
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8A1L_4_k12
0
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753
A7SVT1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NSFLDKLIETKELKNSLYNVLKHNFLYHANKIAGSTFTTEALALLLDKNVVTGRHTLDDVQETVNSSYVFDTVIDSLKEKITHNFLRNLHSSLIFNTTEVEPKLDELIEWYYSQSEVSIKVIAEFHYRFELIHPFQDGNGRIGRFVMLKQMLENNLPIKIVSWDSEDLYRNSLNSCSLGNYVPLIEYLSSLEDFREVYKMLWK
4X2C_1_k12
0
-2.6
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7UEJ_2_k12
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Q5RFJ2
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8H79_2_k12
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121440047
A5PMY6
[C@@][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][=OH0][Branch1][O][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][FH0][CH2][CH2][Ring1][S]
CNC(=O)C1(Cc2ccccc2F)CC1
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PTHLSVDTKFKTEGLCVDIPGIPKDMTYRRLISMMGFKMNYQVNGYPNMFITREEAIRHVRAWIGFDVEGCTNLPLQLGFSTGVNLVAVPTPLMYKGLPWNVVRIKIVQMLSDTLKNLSDRVVFVLWAHGFELTSMKYFVKIGPERTCCLCDRRATCFSTASDTYACWHHSIGFDYVYNPFMIDVQQWGFTGNLQSNHDLYCQVHGNAHVASCDAIMTRCLAVHECFVKRVDWTIEYPIIGDELKINAACRKVQHMVVKAALLADKFPVLHDIGNPKAIKCVPQADVEWKFYDAQPCSDKAYKIEELFYSYHSDKFTDGV...
5SLU_1_k12
2
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445528
P00693
[CH2][SH0][SH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][Branch2][OH0][H]
O[C@@H]1CSSC[C@H]1O
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GIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSPAAVHVSITHTKEYAAAQVVIERLGIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSPAAVHVSITHTKEYAAAQVVIERL
1F7T_1_k12
0
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s61
P80385
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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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