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
679
Q9C0B1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5SBR_1_k12
0
-2.5
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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TPLPAIVPAARKATAAVIFLHGLGDTGHGWAEAFAGIRSSHIKYICPHAPVRPVTLNMNVAMPSWFDIIGLSPDSQEDESGIKQAAENIKALIDQEVKNGIPSNRIILGGFSQGGALSLYTALTTQQKLAGVTALSCWLPLRASFPQGPIGGANRDISILQCHGDCDPLVPLMFGSLTVEKLKTLVNPANVTFKTYEGMMHSSCQQEMMDVKQFIDKLLPPID
5SYM_1_k12
0
-2.2
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447607
B8G5D6
[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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4AD2_1_k12
0
-4.8
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444205
S5N020
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2HHA_3_k12
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174
O28272
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3C3P_2_k12
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s800
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8A52_1_k12
1
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s650
P18000
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2DJH_1_k12
2
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71695441
P07741
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Cc1ccc(N)c(=O)n1C
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5RK3_1_k12
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s672
O60885
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)CN2
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5VYS_4_k12
1
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445184
P22832
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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1GAI_1_k12
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7050
P95748
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CCN(CC)c1ccc2c(C)cc(=O)oc2c1
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5L2O_1_k12
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s590
Q9UGP5
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4BI1_3_k12
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174
P0DTU4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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311
Q8RMD4
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7NA1_3_k12
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S7H_2_k12
0
-2.5
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8003
P97438
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
KdWdKdTvVvSvTvIvFvLvVvVvVvLvYvLvIvIvGvAvTvVvFvKcAvLvEpQvPvQvEvIcSvQvRvTvTvIvVvIvQvRvEvKvFvLcRvAvHpPvCvVdSdDpQvErLvDvEvLvIvQvQvIvVvAvAcIvNlApGvSvHaWpDpLpGvSnSvFvFvFcAlGlTlVlIlTcTlIlGcFqGvNpIdSdPdRdTdEpGvGsKvIvFcCsIvIvYsAnLvLpGsIvPvLvFvGvFvLvLlAvGvVlGlDvQvLvGvTvIvFlGvKvGvIvAvKvVvEcDpTpFcIvKvWpNpTvKcIvRvIvIvSsTvIvIvFcIcLv...
KWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHPCVSDQELDELIQQIVAAINAGSHWDLGSSFFFAGTVITTIGFGNISPRTEGGKIFCIIYALLGIPLFGFLLAGVGDQLGTIFGKGIAKVEDTFIKWNTKIRIISTIIFILFGCVLFVALPAVIFKHIEGWSALDAIYFVVITLTTIGFGDYVAGGSDDFYKPVVWFWILVGLAYFAAVLSMIGDWLRVIAKKTKEAVGEFRAHAAEWTANVTSDSAINVMKWKTVSTIFLVVVLYLIIGATVFKALEQPQEISQRTTIVIQREKFLRAHP...
6W82_5_k12
0
-2.9
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s656
Q07422
[CH2][Branch1][#Branch2][CH2][NH0][CH1][=CH1][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1C=COCC1
NdSdNqIaCaEqVqCaNrKhWhGdRpLwFdCaCaDpTpCdPgRhSiFhHdEqHvClHaIvPvSrVqEdAdNdKdNvPrWhShCgIlFvCvRvIlKvTvIvQcEvRvCpPvEcSlQqSaGaHdQaEpSvEvVqLqMpRaQfMpLdPpEnEnQlLsKlClEsFvLlLlLsKlVlYsCsDdSvKlSlCvFvFqAaSdEwPdYdYaNdRdEpGpSfQdGaPdQpKdPtMaWgLsNvKvVlKsTvScLsNvEvQvMvYdTgRgVnEnGvFsVvQvDrMvRlLvIsFlHvNrHlKlErFgYcRpEpDdKpFsTnRvLsGsIvQvVs...
NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PWG_1_k12
0
-4.4
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62551
P41143
[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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8TXL_1_k12
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13990016
Q6P9V9
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C[C@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
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6AQH_3_k12
1
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8146
P00722
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCO
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6N9A_3_k12
0
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753
P41182
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4KET_1_k12
0
-4.1
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174
P54635
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5F4O_1_k12
0
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s27
Q9I685
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8CFB_1_k12
1
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s665
P02945
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VDMYIERAGDITWEKDAEVTGNSPRLDVALDESGDFSLVETTDGVYRVMTRSTQVGVGVMQEGVFHTMWHVTKGAALRSGEGRLDPYWGDVKQDLVSYCGPWKLDAAWDGLSEVQLLAVPPGERAKNIQTLPGIFKTKDGDIGAVALDYPAGTSGSPILDKCGRVIGLYGNGVVIKNGSYVSAITQGKR
7ZQF_2_k12
1
-9.7
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s2
P95748
[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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6L1Y_2_k12
0
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44567301
P02945
[CH0][=Branch1][C][=OH0][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][N]
CCCCCCCCCCCC(=O)c1cc(O)c(O)c(O)c1
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ANLLTSLVRAHLDSGPSTAKLDYSKFQELVLPHFGKEDAGDVQQFYDLLSGSLEVIRKWAEKIPGFAELSPADQDLLLESAFLELFILRLAYRSKPGEGKLIFCSGLVLHRLQCARGFGDWIDSILAFSRSLHSLLVDVPAFACLSALVLITDRHGLQEPRRVEELQNRIASCLKEHVAAVAGASCLSRLLGKLPELRTLCTQGLQRIFYLKLEDLVPPPPIIDKIFMDTLPF
4RE8_1_k12
2
-6.8
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8172
Q91YT7
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5TMG_5_k12
0
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8076
842189
[CH2][Branch1][Ring2][CH2][OH0][H][OH0][CH2][CH3]
CCOCCO
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4J30_1_k12
0
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8172
P53052
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5EQV_2_k12
0
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s61
O00308
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5U21_2_k12
1
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1031
P16092
[CH2][Branch1][Ring1][OH0][H][CH2][CH3]
CCCO
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5O36_1_k12
0
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s40
P31105
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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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5FTW_3_k12
1
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P56373
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Q1BHA4
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OCCOCCOCCO
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MTPLETVQLFLARVNALDLDGACALLAEDVVYDNVPMPTVHGRAAARAFLSQLPATAIDWETHAIAATGDAARGTVLTERTDRFTLADGRTLAIRVMGAFDVADGSITAWRDYFDLGQFMAQMAPHHHHHMTPLETVQLFLARVNALDLDGACALLAEDVVYDNVPMPTVHGRAAARAFLSQLPATAIDWETHAIAATGDAARGTVLTERTDRFTLADGRTLAIRVMGAFDVADGSITAWRDYFDLGQFMAQMAPMTPLETVQLFLARVNALDLDGACALLAEDVVYDNVPMPTVHGRAAARAFLSQLPATAIDWETHAI...
5AII_7_k12
0
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444020
Q9F234
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6C9Z_1_k12
2
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s720
961052
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5C4U_1_k12
1
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753
P48636
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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TSLFDAPTLQRVTVFTGSALGSSSLYTQAAQTLAKTAVDRGIDLVYGGGKVGLMGIVADAFLESGGEAFGVITESLMKGELGHEKLTELEIVPDMHIRKRRMAELGDGFIAMPGGAGTLEELFEVWTWQQLGIHQKPVALYDVDGFWQPLLEMLEQMTQRGFIKRDFFECLIVESDPHALLKAMQTWTPPTLQRVTVFTGSALGSSSLYTQAAQTLAKTAVDRGIDLVYGGGKVGLMGIVADAFLESGGEAFGVITESLMKGELGHEKLTELEIVPDMHIRKRRMAELGDGFIAMPGGAGTLEELFEVWTWQQLGQKPVA...
5ZBL_2_k12
0
-3.5
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64960
P13671
[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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3T5O_5_k12
0
-3.6
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8117
Q95460
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6GBS_2_k12
0
-3.9
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753
P11309
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdPdMdAdIdNdEdNdKaKdDqIlKvDvIlVlNvEvIlLcIvSvLlNvIpNpEdSdIaNaIeEaIaKePaMdKdQpKdIqAwSeFaSdFpKvTrKrTyLtRyLgNhKnYvVcVnEvNpFpDhEsEvLlLsHsYvIrIsLnHlErLvIlHcFvKsIvKvShIpNdHcGdIvKsFvEvNvEvLvRvNvYpFdSdKpNvEvCvDvEvIsEvLvKvIvIvQvKvLpId
GPMAINENKKDIKDIVNEILISLNINESINIEIKPMKQKIASFSFKTKTLRLNKYVVENFDEELLHYIILHELIHFKIKSINHGIKFENELRNYFSKNECDEIELKIIQKLI
4JIX_1_k12
0
-3.1
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78101
P9WFX5
[CH3][CH0][=CH1][CH1][=CH1][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Ring1][#Branch2][NH0][Branch1][C][H][H]
Cc1cccc(C(=O)O)c1N
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VPSWPQILGRLTDNRDLARGQAAWAMDQIMTGNARPAQIAAFAVAMTMKAPTADEVGELAGVMLSHAHPLPADTVPDDAVDVVGTGGDGVNTVNLSTMAAIVVAAAGVPVVKHGNRALSGGADTLEALGVRIDLGPDLVARSLAEVGIGFCFAPRFHPSYRHAAAVRREIGVPTVFNLLGPLTNPARPRAGLIGCAFADLAEVMAGVFAARRSSVLVVHGDDGLDELTTTTTSTIWRVAAGSVDKLTFDPAGFGFARAQLDQLAGGDAQANAAAVRAVLGGARGPVRDAVVLNAAGAIVAHAGLSSRAEWLPAWEEGLRR...
4OWQ_2_k12
2
-5.5
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16028
P01854
[N@+1][Branch1][Branch1][CH2][CH2][CH2][CH3][Branch1][Branch1][CH2][CH2][CH2][CH3][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCC[N+](CCCC)(CCCC)CCCC
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SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLAPVTLWGRLVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
7RP0_1_k12
0
-3.4
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8117
P19711
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3EIY_2_k12
0
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445184
P11838
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4GZW_4_k12
0
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445395
Q5T0W9
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6LKC_2_k12
1
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679
Q60841
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6DQB_1_k12
0
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4797
Q8CWN2
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O=C(COP(=O)(O)O)NO
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1TPH_1_k12
2
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174
P10828
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7LBJ_1_k12
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174
Q498M4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3SMR_2_k12
0
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444205
P21890
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PGPPLFNVSLDVAPELRWLPVLRHYDVELVRAAVAQVIGDRVPKWVLALIEKGALKLERLLPPPFTAEIRGMCDFLNLSLADGLLVNLAYEYSAF
6DY0_3_k12
0
-3.9
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176
Q5TJG6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GPISLVLRLRNSKKELNDIRFEFTPGRDTAEGVSQELISAGLVDGRDLVIVAANLQKIVEEPQSNRSVTFKLASGVEGSDIPDDGKLIGFAQLSISGPISLVLRLRNSKKELNDIRFEFTPGRDTAEGVSQELISAGLVDGRDLVIVAANLQKIVEEPQSNRSVTFKLASGVEGSDIPDDGKLIGFAQLSIS
2V3S_1_k12
0
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88508108
O66496
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1ZHA_1_k12
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s719
P01008
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1E03_4_k12
0
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87507
E3PY99
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1LPA_2_k12
2
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439276
O95180
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O=P(O)(O)OC[C@@H](O)CO
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6JUH_3_k12
0
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90865182
Q9SQL2
[CH1][=Branch2][Ring2][Ring1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch1][C][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][C@][Ring1][=Branch2][Branch1][C][CH3][CH3][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][=CH0][Branch...
CC(C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C[C@H](O)CC1(C)C
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KKGEWLPGLASPGYLTGSLPGDNGFDPLGLAEDPENLKWFVQAELVNGRWAMLGVAGMLLPEVFTSIGIINVPKWYDAGKEEYFASSSTLFVIEFILFHYVEIRRWQDIKNPGSVNQDPIFKQYSLPAGEVGYPGGIFNPLNFAPTLEAKEKEIANGRLAMLAFLGFIIQHNVTGKGPFDNLLQHISDPWHNTIVQTL
5L8R_6_k12
1
-9.1
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753
Q92GS6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdFdLdPdApTvApFdIqDdPpEvGrRpNcRvNvEvVvEvRvLlVvQvQlVvVvDvLvIvLvAvKcLlTvGvAvAqEvRqPfPqMaPaEpPdIdTdIdPdEpAdAdAdTdEsAvTvLvLsQvAvIvRvDvMvVsDnGnSdMgNrPqAlNhPlGqYaIfGaHfMlDfPhMaPfAdTpMlAlIvLvGlDqLvVvAlAvAvVlNvNfNwMlLqSfLcEvMrSpPvSvFlSvRvLlEqTfLvLvLqRqAvIlAlGvLlFlGqLlGdEdQqAkGtGwVgLkTdSqGdGlSlLqAlNlLlQlAvLvAlVlAlRcNcVvAvFpDvSa...
RFLPATAFIDPEGRNRNEVERLVQQVVDLILAKLTGAAERPPMPEPITIPEAAATEATLLQAIRDMVDGSMNPANPGYIGHMDPMPATMAILGDLVAAAVNNNMLSLEMSPSFSRLETLLLRAIAGLFGLGEQAGGVLTSGGSLANLQALAVARNVAFDSVEPGITGLAQRPVIFASEAAHTSLQKAAMLLGLGTAAVIPVRATADSRMDPEDLRARIDQARGAGQHPFCVVATAGTTTTGNIDPLAEIGAIAREHGLWFHVDAAYGGALVFSERHRWRLAGIEQADSITFNPQKWLYVAKTCAMVLFRDAGVLERAFRI...
4RJ0_1_k12
0
-3.6
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679
P28482
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSlEvDcMqLqNpPpNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQqAdGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GHL_1_k12
0
-1.8
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O52866
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s227
O81395
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CNCC1=CN(c2ccccc2)NC1
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7H7B_1_k12
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753
P31510
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OCC(O)CO
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2UWV_1_k12
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753
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8CG2_5_k12
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s579
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1GT1_3_k12
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s31
P9WMC1
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3AM4_1_k12
1
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8103
Q6F4N1
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][CH2][CH3]
CCCCCCO
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MFENVSTFEEAFNKLLKEVLEFNLENPFEDAKKVICIEPHPDDCAIGMGGTIKKLSDEGVEVIYICMTDGYMGTTDEKLSGHELALIRRREEEESAKLLGVRKIYWLNYRDTELPYSREVRKDLVKIIRKEKPDGVFAPDPWLPYESHPDHRRTGFLAIESVAFSQLPNFSNIDIDIGLKPHSVSFIALYYTHKPNYIVDITDLMELKLKAIRAHRSQFTDDIWETWEPFLRTVTMFYGEKIGVRYGEGFRVMPGLFYHITPFADLI
3WL4_2_k12
0
-4.1
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753
Q7KYR7
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6Y5Y_1_k12
0
-3.2
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s26
P0A1F6
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1RY0_1_k12
1
-11.7
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8117
P31206
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4R57_2_k12
0
-2.7
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42300
P50128
[CH0][Branch1][Ring2][CH2][OH0][H][=CH1][CH1][=CH1][CH0][Branch1][C][IH0][=CH1][Ring1][#Branch2]
OCc1cccc(I)c1
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TATYSGNPFVGVTPWANAYYASEVSSLAIPSLTGAMATAAAAVAKVPSFMWLDTLDKTPLMEQTLADIRTANKNGGNYAGQFVVYDLPDRDCAALASNGEYSIADGGVAKYKNYIDTIRQIVVEYSDIRTLLVIEPDSLANLVTNLGTPKCANAQSAYLECINYAVTQLNLPNVAMYLDAGHAGWLGWPANQDPAAQLFANVYKNASSPRALRGLATNVANYNGWNITSPPSYTQGNAVYNEKLYIHAIGPLLANHGWSNAFFITDQGRSGKQPTGQQQWGDWCNVIGTGFGIRPSANTGDSLLDSFVWVKPGGECDGTS...
1QK0_2_k12
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4I7Q_1_k12
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P02699
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439709
P00761
[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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1MW1_3_k12
0
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8601
P0DTC1
[CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][CH1][=CH1][CH1][=CH1][CH0][Ring1][=Branch1][=CH1][Ring1][=C]
Oc1cc(O)c2ccccc2c1
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8QD8_2_k12
1
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8182
P21796
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC
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GSMAVPPTYADLGKSARDVFTKGYGFGLIKLDLKTKGLEFTSSGSANTETTKVTGSLETKYRWTEYGLTFTEKWNTDNTLGTEITVEDQLARGLKLTFDSSFSPGKKNAKIKTGYKREHINLGCDMDFDIAGPSIRGALVLGYEGWLAGYQMNFETAKSRVTQSNFAVGYKTDEFQLHTNVNDGTEFGGSIYQKVNKKLETAVNLAWTAGNSNTRFGIAAKYQIDPDACFSAKVNNSSLIGLGYTQTLKPGIKLTLSALLDGKNAGGHKLGLGLEFQAGSMAVPPTYADLGKSARDVFTKGYGFGLIKLDLKTKSGLEFT...
5XDN_3_k12
0
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64689
P11838
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8117
P00520
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4J9C_3_k12
0
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21726865
P51763
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1EYS_4_k12
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7059437
O04567
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring1][C][NH0][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][=Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][Ring1][OH0][H]
O=c1ccn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
KdSdDdVaFdHfLqGrLdTaKlNvDlLqQvGqAaQaLeAeIeVePeGaDaPlEvRcVqEqKvIlAlAvLvMaDaKdPkVdKwLdAdSdHgRdErFwTtSkWiRwAgEdLdDpGnKhAiVyIiVyCiSyTqGhIaGfGqPvSsTnSvIrAvVvEvEvLvAvQvLsGrIhRqTeFyLeRyIeGyTaTwGaAwIaQePpHpIdNdVqGlDaVkLeVwTeTqAwSeVdRpLqDhGdAqSlLcHvFqApPnMnEvFdPtAlVgAaDaFpAlClTsTvAlLlVvEvAlAlKvSvIvGdAgTrTyHdVyGyVyTaAySaShDrTdFp...
KSDVFHLGLTKNDLQGAQLAIVPGDPERVEKIAALMDKPVKLASHREFTSWRAELDGKAVIVCSTGIGGPSTSIAVEELAQLGIRTFLRIGTTGAIQPHINVGDVLVTTASVRLDGASLHFAPMEFPAVADFACTTALVEAAKSIGATTHVGVTASSDTFYPGQERYDTYSGRVVRRFKGSMEEWQAMGVMNYEMESATLLTMCASQGLRAGMVAGVIVNRTQMKQTESHAVKIVVEAARRLLKSDVFHLGLTKNDLQGAQLAIVPGDPERVEKIAALMDKPVKLASHREFTSWRAELDGKAVIVCSTGIGGPSTSIAVE...
2HWU_1_k12
1
-8
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8172
O14757
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RDB_4_k12
0
-4
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174
P09651
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdPvRlElAvEvAlAvAvLlLlAvAvTlVlAvDdPqWkGfLdVwAfPfSdVqYqDvTlAlRlLcVlSqLqApPlWvLaDpGqHnRlEvRsLlGvYvLlAlKvEqQqNdQpDqGlSfWgGdAdPdDqGlYlGrLqVlPsTlLlSsAnVlElAsLlLlTnEvLlApRdTdDhSpGdAdPhHpLaSdPlDqDsLsAlAvAsCnAvDsGsLvGvAvLcRqDvGeLnLqAaGtPdVhPaDcTfIpGpVlElFqVrArPlSlLsLlAvDsInNqTvRsLlAcApLaTdElQpArPhGdKcLsGnAvWsSrGnTdTrLdThShPpAd...
APREAEAAALLAATVADPWGLVAPSVYDTARLVSLAPWLDGHRERLGYLAKEQNQDGSWGAPDGYGLVPTLSAVEALLTELARTDSGAPHLSPDDLAAACADGLGALRDGLLAGPVPDTIGVEFVAPSLLADINTRLAALTEQAPGKLGAWSGTTLTSPAPDLDGALLAGVREMTEQAPLPEKLWHTLEAVTRDGTRGARPHEGAPPHNGSVGCSPAATAAWLGAAPDPAAPGVAYLRDVQARFGGPVPSITPIVYFEQAWVLNSLAASGLRYEAPAALLDSLEAGLTDEGIAAAPGLPSDSDDTAAVLFALAQHGRTHR...
5BP8_1_k12
0
-2.9
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679
P00918
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5EHE_2_k12
0
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123663890
Q9UM73
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CCC=CC[C@@H]1O[C@@H]1CC=CCCCCCCCC(=O)O
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4H69_1_k12
2
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6422
O14786
[OH0][=CH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][FH0][Branch1][C][FH0][FH0]
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6FMF_1_k12
0
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8117
Q07820
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4OUF_2_k12
0
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444205
Q02251
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6ERC_2_k12
2
-5.5
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s108
P35557
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4E0V_1_k12
1
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62551
P02699
[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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5L7X_3_k12
0
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10750432
P42330
[OH0][CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][#C][Ring1][=Branch1]
NS(=O)(=O)c1cc2ccccc2o1
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3S71_1_k12
2
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s163
P11838
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1GAQ_1_k12
1
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s649
O60760
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5AIX_1_k12
1
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890
P01920
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6B4H_2_k12
2
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753
P25651
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
KdVqFdGdRlClErLvAlAvAlMlKvRvHlGpLpDaNcYqRvGhYdShLsGlNlWvVsCqAqAlKcFvEvSpNvFrNqTqQqAdTkNdRaNdTpDqGrSwTmDfYgGgIsLnQrIhNtSqRqWeWdCpNdDdGpRgTrPpGpSrRyNhLnClNpIyPhCrSvAvLsLsSdSpDrInTnAsSvVsNvCsAlKsKvIvVcSvDvGpNpGhMvNvAvWrVvAcWsRvNvRpCpKpGpTdDpVsQvAvWsInRpGpChRpLd
KVFGRCELAAAMKRHGLDNYRGYSLGNWVCAAKFESNFNTQATNRNTDGSTDYGILQINSRWWCNDGRTPGSRNLCNIPCSALLSSDITASVNCAKKIVSDGNGMNAWVAWRNRCKGTDVQAWIRGCRL
3A92_1_k12
0
-2.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,1,0,0,0,0,0]
753
P39839
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdPdGaPlDcSlLvLlAlLfAkFfPkSaDdPwQdVaSePlDqGqKqQkVtAkFtVkLiAwQhIwSdEfEqDqPnAvKdPaDdKpDvFdAtRfPiRfYtRaSiGfLiWwLmSdErGqGaAaAiRdPtLdTdHdAqEdThGfRnGaDkShAdPwRdWaSqPlDvGrQqNwLtAwFiVfRtSgAsVqKaAtAfLiMwLiLqPgLpKvGdGdEgAiRdRtVqTdHrFfKpNhGyVwSdGdPwQdWaSaPnDvGrRfFkIiAkFiTwTdTpAgDhTdEdDdKcRcDvEvRvGvEhAdRdVdLdTdRfPpVfYaRqAdNfGpAvDg...
APGPDSLLALAFPSDPQVSPDGKQVAFVLAQISEEDPAKPDKDFARPRYRSGLWLSEGGAARPLTHAETGRGDSAPRWSPDGQNLAFVRSAVKAALMLLPLKGGEARRVTHFKNGVSGPQWSPDGRFIAFTTTADTEDKRDERGEARVLTRPVYRANGADWLPERPAALWLYDVEADKLREWYAPEIGIGALSWWPDSRGVLIVQSEDEWQASQWRQDVYDLPLPAPQKLLDWNSAAHGLAPHPDGQRFALIGRPAGKGNTEHAHLYLIENGQHRRLDTGHDHPVGDAVGGDCHVGAFPEGPRWLDGDTLLFSSTVRGSV...
6IKG_1_k12
0
-3.3
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