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
753
O33948
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7TAV_1_k12
0
-2.9
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174
O00560
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7FT7_1_k12
0
-2.8
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176
Q9I1X7
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5YBF_2_k12
0
-2.4
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311
B3EWQ9
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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3H99_1_k12
0
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753
P00918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FP6_2_k12
0
-3
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92209528
P11172
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O=C(O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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ELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDILNDFTLDVMKELITLAKCHEFLIFEDRKFADIGNTVKKQYEGGIFKIASWADLVNAHVVPGSGVVKGLQEVGLPLHRGCLLIAEMSSTGSLATGDYTRAAVRMAEEHSEFVVGFISGSRVSMKPEFLHLTPGVQLEAGGDNLGQQYNSPQEVIGKRGSDIIIVGRGIISAADRLEAAEMYRKAAWEAYLSRLGELSFGARAELPRIHPVASKLLRLMQKKETNLCLSADVSLARELLQLADALGPSICMLKTHVDIL...
7OQK_3_k12
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s825
B1VN94
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5L4L_3_k12
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164513224
P79800
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5SPH_1_k12
1
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6503
P52732
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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7H8P_3_k12
0
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753
Q04771
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3BDY_1_k12
0
-3.5
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s620
P01854
[CH2][Branch1][S][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3]
CCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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NC1NC(=O)C2=C(NCN2)N1
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3BP1_1_k12
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4FUE_2_k12
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753
P11838
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6YRI_2_k12
0
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439357
P01556
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
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1S5E_1_k12
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9711
Q9KAD7
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CC(C)S[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
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6KKI_2_k12
2
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753
Q23760
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6DU4_2_k12
0
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174
O34629
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3IB5_1_k12
0
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753
P14618
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1T5A_2_k12
0
-3
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753
O59896
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4UGQ_1_k12
0
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445184
P19474
[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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STATLCLGHHAVPNGTIVKTITDDQIEVTNATELVQSSSTGKICNNPHRILDGRACTLIDALLGDPHCDVFQNETWDLFVERSNAFSNCYPYDIPDYASLRSLVASSGTLEFITEGFTWTGVTQNGGSSACKRGPANGFFSRLNWLTKSESAYPVLNVTMPNNDNFDKLYIWGVHHPSTNQEQTNLYVQASGRVTVSTRRSQQTIIPNIGSRPWVRGQPGRISIYWTIVKPGDVLVINSNGNLIAPRGYFKMRTGKSSIMRSDAPIDTCISECITPNGSIPNDKPFQNVNKITYGACPKYVKQNTLKLATGMRNVPEK
1MQM_5_k12
0
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447607
Q01469
[NH0][Branch1][C][H][CH2][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=C]
OC[C@H]1CNC[C@@H](O)[C@@H]1O
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1OCN_3_k12
2
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269450
P20813
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][OH0][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OCCCCCC1CCCCC1
GdKaLaPqPaGwPdRqPaLdPqLqLqGfNcLvLvQqMaDdRlRqGfLdLlKrSrFvLvRvFrRcEvKvYrGnDqVwFhTwVgHqLqGgPhRaPiVaViMeLgCfGaVlEvAqIqRcEcAcLfVpDvKvAvElAwFfSvGfRfGdKdIqAlMlVcDcPvFpFlRvGqYfGaVcIrFrAhNdGdNvRlWvKvVvLrRvRcFlSvVlTvTlMlRcDdFdKpRdSgVlEqEvRlIlQlEvElAlQvClLvIlEvEvLqRvKvSvKaGfAdLkMdDqPcTlFlLvFlQlSqIsTlAlNqIsIlCcScIqVaFlGvKgRhFdHhYs...
GKLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKHFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPRDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTE...
4RRT_3_k12
2
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753
P10533
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JSM_1_k12
0
-2.8
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444205
Q9UIF8
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s638
P06873
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CC1=C(C)C2=C(N)N(CCCN(C)C)CNC2O1
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5RPA_1_k12
2
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3776
Q9UKV8
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4W5R_2_k12
0
-2.8
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s1092
P25321
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CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCN[C@@H]32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
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6MGG_1_k12
1
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17720
P29016
[CH0][=Branch1][C][=OH0][Branch2][Ring1][C][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCC
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8DV4_7_k12
1
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s1127
P0DTC2
[CH0][Branch1][=C][CH2][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][Ring2][CH2][CH1][=OH0][CH1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][#Branch1][H]
NCC1NC(Cc2ccc(O)cc2)=C(O)N1CC=O
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8J2L_2_k12
2
-7
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s531
Q03103
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2Y8Q_1_k12
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439357
Q13449
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3UJO_3_k12
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s10
P11838
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4QBK_2_k12
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8182
Q498M4
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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VSPPPPIADEPLTVNTGIYLIESYSLDDCAETFKVNAFLSLSWKDRRLAFDPVRSGVRVKTYEPEAIWIPEIRFVNVENARDADVVDISVSPDGTVQYLERFSARVLSPLDFRRYPFDSQTLHIYLIVRSVDTRNIVLAVDLEKVGKNDDVFLTGWDIESFTAVVKPANFALEDRLESKLDYQLRISRQYFSYIPNIILPMLFILFISWTAFWSTSYEANVTLVVSTLIAHIAFNILVETNCPKTPYMTYTGAIIFMIYLFYFVAVIEVTVQHYLKVESQPARAASITRASRIAFPVVFLLANIILAFLFFVSPPPPIAD...
3UU6_1_k12
0
-4.4
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5232593
P11838
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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TTTATRLTGWGRTAPSVANVLRTPDAEMIVKAVARVAESGGGRGAIARGLGRSYGDNAQNGGGLVIDMTPLNTIHSIDADTKLVDIDAGVNLDQLMKAALPFGLWVPVLPGTRQVTVGGAIACDIHGKNHHSAGSFGNHVRSMDLLTADGEIRHLTPTGEDAELFWATVGGNGLTGIIMRATIEMTPTSTAYFIADGDVTASLDETIALHSDGSEARYTYSSAWFDAISAPPKLGRAAVSRGRLATVEQLPAKLRSEPLKFDANKYTFGPIGELWYRKSGTYRGKVQNLTQFYHPGFLQYQFVIPTEAVDEFKKIIGVIQ...
5OEQ_2_k12
0
-2.5
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s747
P00396
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=Branch2][OH0][C@H1][OH0][CH1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring1][=N][OH0][H][CH1][Branch1][Ring2][CH2][OH0][H][OH0][C@H1][Ring2][Ring1][=N][OH0][CH2][CH2][CH2][CH2][CH...
CCCCCCCCCCO[C@@H]1OC(CO)[C@@H](O[C@H]2OC(CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
2EIL_7_k12
2
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174
P09958
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5V0T_2_k12
0
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679
Q92831
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5FE5_3_k12
0
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s983
Q9BPX1
[NH0][Branch1][C][H][CH1][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][Ring1][#Branch2][CH1][=CH1][CH1][=CH0][Ring2][Ring1][Ring1][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][Branch2][FH0]
O=C(c1cccc(O)c1O)C1C=CC=C(c2cccc(O)c2F)N1
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5EN4_1_k12
1
-10
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s713
Q839Z1
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1IPB_1_k12
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478951
Q8N6T7
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7F2J_1_k12
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s695
P0DOX5
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6CJA_3_k12
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3776
P00396
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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7CET_1_k12
0
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8190
O53871
[CH2][Branch1][#Branch1][CH2][OH0][CH2][CH2][OH0][H][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCO
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1N5M_6_k12
0
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679
O43464
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5LB5_1_k12
0
-2.1
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64689
P47929
[C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6VTQ_1_k12
0
-4
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445395
Q04771
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bran...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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DIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSLNSQPWHFIVASTEEGKARVAKSAAGNYVFSERKMLDASHVVVFCAKTAMDDVWLKLVVDQEDADGRFATPEAKAANDKGRKFFADMHRKDLHDDAEWMAKQVYLNVGNFLLGVAALGLDAVPIEGFDAAILDAEFGLKEKGYTSLVVVPVGHHSVEDFNATLPKSRLPQNITLTEVDIISVALKRHSTKAFDASKKLTPEQAEQIKTLLQYSPSSLNSQPWHFIVASTEEGKARVAKSAAGNYVFSERKMLDASHVVVFCAKTAMDDVWLKLVVDQEDAD...
8CCV_2_k12
1
-10
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s650
P0DTC1
[CH0][Branch1][N][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=OH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Ring1][=N][H]
N[C@H](C=O)CC1=CNCN1
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2FPU_1_k12
2
-5.4
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284
P13751
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
SdPaQeLfReVdHaVqGqEaSkVaLkMeGwCdVaVdQdRdTpEdEqKfHaVwDaRwVkDwWkLkFwSdKqDeKvDvDvAdSiEdYtVqLwFiYdYhSpNhLdSiVqPgTdGdRpFnQrNpRfSkHdLqVlGfDdTrFrHgNrDiGrSmLmLmLgQgDrVdQdKqAvDrEfGyIkYiTwCmEwItRdLtKpNpEdSdMdViMdKiKdPiVyEgLyWhVyLdPyEhEdPdRqDeLdReVdReVaGqDaTkTdQkMdRwCdSfIhQhSyTpEaEfKqRqVwTfKwVkNwWkMwFwSdSaGpSpHdTpEdEiEhTtVaLkSiYa...
SPQLRVHVGESVLMGCVVQRTEEKHVDRVDWLFSKDKDDASEYVLFYYSNLSVPTGRFQNRSHLVGDTFHNDGSLLLQDVQKADEGIYTCEIRLKNESMVMKKPVELWVLPEEPRDLRVRVGDTTQMRCSIQSTEEKRVTKVNWMFSSGSHTEEETVLSYDSNMRSGKFQSLGRFRNRVDLTGDISRNDGSIKLQTVKESDQGIYTCSIYVGKLESRKTIVLHVVQD
3MJ6_1_k12
0
-2.1
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160530
P41365
[C@@H1][Branch1][Ring1][OH0][H][CH2][C@@H1][C@][Branch1][C][CH3][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@@H1][C@@H1][Branch1][Branch1][CH2][CH2][Ring1][=Branch2][C@H1][C@][Branch1][C][CH3][Branch1][=Branch2][C@@H1][Branch1][Ring1][OH0][H][CH2][Ring1][O][C@@H1][Branch1][=N][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=...
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
AdDdDwIdVwLdKpAdKvNqGaDiVfKtLdPdHvKvAvHvQvKvAlVpPvDvCcKvKlCpHpEpKdGdPpGdKpIvEvGpFdGdKdEvMcAcHlGdKvGvCpKlGpCvHcEvEvMsKvKhGdPdTnKdCpGpErCgHgKhKd
ADDIVLKAKNGDVKLPHKAHQKAVPDCKKCHEKGPGKIEGFGKEMAHGKGCKGCHEEMKKGPTKCGECHKK
4HDL_1_k12
1
-7.8
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6503
Q5NDF2
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NC(CO)(CO)CO
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7E9J_3_k12
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s986
K9N7C7
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N[C@@H]1C[C@H](CO)C[C@H](O)[C@H]1O
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1DTU_3_k12
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171362195
P9WIC1
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CN1CC=Cc2ccc(S(N)(=O)=O)cc21
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7H48_2_k12
2
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5414
T2KM18
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CCCCCCCCOCCOCCOCCOCCO
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6ZAZ_2_k12
0
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445184
Q96662
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4DVL_2_k12
0
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1567
456936
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3MFL_2_k12
0
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174
O27481
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5ZVU_1_k12
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447315
Q7Z144
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5UJC_3_k12
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674
Q86WV6
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8FMH_2_k12
1
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446996
P53571
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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2ZMN_3_k12
2
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174
P10482
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EPF_1_k12
0
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174
P03369
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PQITLWKRPLVTIRIGGQLKEALLNTGADNTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRDLLTQIGCTLNFPQITLWKRPLVTIRIGGQLKEALLNTGADNTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRDLLTQIGCTLNF
4OBD_1_k12
0
-2.8
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s664
Q93UV0
[CH0][Branch2][Ring1][#Branch1][CH0][=CH1][CH1][=CH0][Branch1][=N][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][N][=CH1][CH0][=CH0][Branch1][=Branch2][NH0][Branch1][C][H][CH2][Ring2][Ring1][Ring1][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch2][CH0][=CH1][CH1][=CH1][NH0][Branch1][C...
NS(=O)(=O)c1ccc(C2=Cc3c(C4=CC=CNC4)c[nH]c3NC2)cc1
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6EIF_1_k12
1
-9.5
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176
P71016
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4QN2_2_k12
0
-3.5
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12000813
P03459
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4LN8_3_k12
2
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s48
P83689
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MKVGIVGSGMVGSATAYALALLGVAREVVLVDLDRKLAQAHAEDILHATPFAHPVWVRAGSYGDLEGARAVVLAAGVAQRPGETRLQLLDRNAQVFAQVVPRVLEAAPEAVLLVATNPVDVMTQVAYRLSALPPGRVVGSGTILDTARFRALLAEHLRVAPQSVHAYVLGEHGDSEVLVWSSAQVGGVPLLEFAEARGRALSPEDRARIDEGVRRAAYRIIEGKGATYYGIGAGLARLVRAILTDEKGVYTVSAFTPEVEGVLEVSLSLPRILGAGGVEGTVYPSLSPEEREALRRSAEILKEAAFALGF
3VPH_3_k12
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440552
Q9H930
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2DVB_2_k12
2
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s151
P61589
[CH2][Branch1][N][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][H][CH0][=CH1][NH0][Branch1][C][H][CH2][NH0][Ring1][=Branch1][H]
N[C@H](CO)CC1=CNCN1
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6T6O_2_k12
0
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11036532
Q6TLF6
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DYKDDDDANIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAASQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAES...
7BVQ_6_k12
1
-7.1
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75389
P68873
[CH1][=Branch1][Ring2][=CH1][CH1][=OH0][CH1][=OH0]
O=CC=CC=O
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VHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYHVHLTPEEKSAVTALWGKVNVDEVGGEALGRLLVVYPWTQRFFESFGDLSTPDAVMGNPKVKAHGKKVLGAFSDGLAHLDNLKGTFATLSELHCDKLHVDPENFRLLGNVLVCVLAHHFGKEFTPPVQAAYQKVVAGVANALAHKYH
1J3Z_1_k12
0
-3.3
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176
Q46996
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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4AWJ_2_k12
0
-2.4
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1567
P9WNG3
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
TdEdIdAdTfTdSfGaAfRpSaVkGaLwLaSfVkGfAkYdRfPaEdRdVkVqTaNqDvEnIlCdQvSvSsDqEvWvIcYcTvRwTfGvIaKgTiRaRgFaAhAdDpDpEdSfAqAlSnMqAqTlEnAqCvRvRrAqLqSvNsAnGvLhSaAlAvDqIaDqGeVeIeVeTeTeNdTgHpFpLdQpTdPdPfAsAgPlMvVsAcAvSvLsGvAnKnGpIhLyGyFgDyLfSyAdGwClAqGrFqGqYvAqLvGqAvAvAvDvMcIrRrGrGvGvAtAaTkMyLkVyVkGyTfEfKrLqSqPvTqIdDdMsYpDpRpGvNpCn...
TEIATTSGARSVGLLSVGAYRPERVVTNDEICQSSDEWIYTRTGIKTRRFAADDESAASMATEACRRALSNAGLSAADIDGVIVTTNTHFLQTPPAAPMVAASLGAKGILGFDLSAGCAGFGYALGAAADMIRGGGAATMLVVGTEKLSPTIDMYDRGNCFIFADGAAAVVVGETPFQGIGPTVAGSDGEQADAIRQDIDWITFAQNPSGPRPFVRLEGPAVFRWAAFKMGDVGRRAMDAAGVRPDQIDVFVPHQFNSRINELLVKNLQLRPDAVVANDIEHTGNTSAASIPLAMAELLTTGAAKPGDLALLIGYGAGLS...
2QNY_1_k12
0
-1.8
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139267728
P16218
[CH1][=CH0][CH0][=Branch1][N][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Ring1][Branch2][OH0][CH3][C@H1][Branch2][Ring1][C][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#Branch2][Ring1][=Branch1][NH0][Branch1][Ring1][CH1][=OH0][CH2][CH2][Ring2][Ring1][#Branch2]
COc1cc2c(cc1OC)[C@H](Cc1c[nH]c3ccccc13)N(C=O)CC2
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6IMO_2_k12
1
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867
P43133
[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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4MY9_2_k12
0
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s730
P9WN47
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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1J1G_1_k12
2
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679
P01008
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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7H8R_2_k12
0
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8172
P16213
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5TIW_1_k12
0
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s344
Q13526
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GLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYD
4J7U_3_k12
1
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174
Q9C1S9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EX8_1_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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8EOC_1_k12
0
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753
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P19139
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7KA0_1_k12
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3777159
P02945
[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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7FQM_1_k12
0
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s645
Q6P988
[ClH0][CH0][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH0][Branch1][C][ClH0][=CH0][Branch1][S][NH0][NH1][NH0][Branch1][C][H][CH0][Branch1][Ring2][CH2][OH0][H][=CH1][Ring1][=Branch2][CH1][=CH1][Ring2][Ring1][Ring2]
OCC1=CN(c2ccc(Cl)c(C(F)(F)F)c2Cl)NN1
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EDLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRHTDCVDTITCAPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLPVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPR...
7QVZ_4_k12
1
-9.9
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444205
P02911
[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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4W4O_4_k12
0
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8117
P30153
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4I5L_1_k12
0
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444205
P0AEB2
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3WEX_1_k12
0
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