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
O75844
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5SYT_5_k12
0
-2.5
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445395
P0A2K1
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7F1Y_2_k12
1
-12.1
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s697
P05656
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][SH0][C@@H1][Branch1][=Branch2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Ring1][=N][H]
CC1NN[C@H](N2CCCCC2)S1
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5R5T_1_k12
0
-4.4
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s695
O26232
[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][CH1][=CH0][Ring1][=Branch2][NH0][Branch1][C][H][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][H]
Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
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3WJY_1_k12
1
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5232593
P29274
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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VDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVY...
7AV2_1_k12
0
-2.8
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445395
P96707
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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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QKLTRINDFNEVLNSRKSVKVFDENYKIPREEMDEIITKATKAPSSVNMQPWRIAVVQSDEMKEKVKESFGFNSRQLTTSSAMLIIFGDLQNYEKAEQIYGDAVEQQLMTEDIKAQLLDWILPYYKNLSREGMKDIVNIDSSLMAMQLMLTAKAHGYDTNPIGGFDKENIADIIGYDSDRYVPVLAIAIGKKAQDAHDSVRLPIDDVREFLQKLTRINDFNEVLNSRKSVKVFDENYKIPREEMDEIITKATKAPSSVNMQPWRIAVVQSDEMKEKVKESFGFNSRQLTTSSAMLIIFGDLQNYEKAEQIYGDAVEQQLM...
3GBH_1_k12
1
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s757
Q8N1Q1
[CH1][=CH1][CH0][=CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH1][=CH0][Ring1][=Branch2][CH0][=Branch1][C][=OH0][OH0][CH3]
COC(=O)c1c[nH]c2c1C=CCN2
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3ZLS_1_k12
2
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446875
G2Q1N4
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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8P67_1_k12
0
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s836
Q45T69
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C[C@H](NC1NC=CC(C2=C(c3cccc(C(F)(F)F)c3)NC(C3CCNCC3)N2C)N1)c1ccccc1
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1OUK_1_k12
1
-10.4
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8117
O02718
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6O0L_2_k12
0
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s111
Q92Z29
[CH2][NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][=C][CH2][CH2][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][Branch2]
OS(O)(O)CCN1CCN(CCS(O)(O)O)CC1
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7KD5_2_k12
0
-4.6
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s495
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1M32_1_k12
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146675163
S4S6Z0
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CCNCCN1C[C@H](c2ccccc2)OC[C@H]1C
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6YKI_1_k12
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Q7YR43
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5QTP_2_k12
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s401
P12562
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6NCG_1_k12
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90655273
P30656
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Q00791
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P69912
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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1PMM_2_k12
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s736
O97776
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O[C@@H](CNC1CCCCC1)CS(O)(O)O
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7T0A_2_k12
2
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64960
P14941
[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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1P2B_1_k12
0
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125132
Q99IB8
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OCC(CO)(CO)NCCCNC(CO)(CO)CO
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4WTJ_4_k12
0
-3.5
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753
D3ZJ96
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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AEITASLVKELRERTGAGMMDCKKALTEANGDIELAIENMRKSGAIKAAKKAGNVAADGVIKTKIDGNYGIILEVNCQTDFVAKDAGFQAFADKVLDAAVAGKITDVEVLKAQFEEERVALVAKIGENINIRRVAALEGDVLGSYQHGARIGVLVAAKGADEELVKHIAMHVAASKPEFIKPEDVSAEVVEKEYQVQLDIAMQSGKPKEIAEKMVEGRMKKFTGEVSLTGQPFVMEPSKTVGQLLKEHNAEVTGFIRFEVGEGIEKVETDFAAEVAAMSKAEITASLVKELRERTGAGMMDCKKALTEANGDIELAIENM...
4PC2_1_k12
0
-3.6
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s899
P0DO78
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CC1=CC=C2NNC=C2C1C=CN1CNC2=C(Nc3ccc(P(C)(C)=O)cc3)NCNC21
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3KF4_1_k12
1
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14118883
P05164
[CH1][=CH0][SH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Ring1][=Branch2][=CH1][CH1][=CH1][Ring1][=N]
NC1Nc2ccccc2S1
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MEKTHVQLSLPVLQVRDVLVRGFGDSVEEVLSEARQHLKDGTCGLVEVEKGVLPQLEQPYVFIKRSDARTAPHGHVMVELVAELEGIQYGRSGETLGVLVPHVGEIPVAYRKVLLRKN
8RFF_1_k12
2
-5.9
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753
P9WNN9
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdTdYaTdTfIwAdTwSdRdPpVdAwGqVeGiLeIiReLgDhRpPvDvAqLlNsAaLaNdQpTrLnElAvEvVvLlDvAsAlRvDvFlDlApDdLpErIhGqAeIyVeVyTaGySdEqRaAwFrAhAaGyAhDdIvAvEvMvVvTvLdTdPvHvQvAcRvEvRvNvLpLcSvGsWvDvSvLsTlQvVrRqKhPaIyVeAyAqVtAhGhYeAqLeGqGvGsClElLsAnMlLsCgDdLaVyIeAyAeDqTrAyRkFyGaQyPqEvIvTvLvGvIgLfPhGdLrGqGlTpQpRsLvTcRvAqVqGnKdAvKvAsMcDvLrCg...
TTYTTIATSRPVAGVGLIRLDRPDALNALNQTLEAEVLDAARDFDADLEIGAIVVTGSERAFAAGADIAEMVTLTPHQARERNLLSGWDSLTQVRKPIVAAVAGYALGGGCELAMLCDLVIAADTARFGQPEITLGILPGLGGTQRLTRAVGKAKAMDLCLTGRSLTAEEAERVGLVSRIVPAADLLDEALAVAQRIARMSRPAGRAVKDAINEAFERPLSAGMRYERDAFYAMFDTHDQTEGMTAFLEKRTPEFTDR
3MOY_2_k12
0
-2.8
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753
P0DO67
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdAdEvIvEvKvRcQvEvEvNvRvKvDpRqEvKvAlAlAvKvFvRcEvYvFcPvNvFdVpGdEgPdKdSpKqDlIsLvKlLvRvLqYcEqQqQlHvGqKaCfLlYlSpGrKhEhIhNdLpGvRcLsNvEpKpGqYaVkEdIkDdHfAlLaPaFcSvRvTpWvDdDpSdFpNlNrKiVhLiVhLgGnSvEvNcQvNqKcGpNnQhThPlYcEvYsFqNvGvKvDvNvSdRpEsWsQvEvFsKlAvRsVlEvTpSgRnFdPdRpSvKsKsQcRvIsLpLpQdAdNfKdTkYaKfIeGdKpNqAaGpYdDdGaCkGaLkCwLk...
AAEIEKRQEENRKDREKAAAKFREYFPNFVGEPKSKDILKLRLYEQQHGKCLYSGKEINLGRLNEKGYVEIDHALPFSRTWDDSFNNKVLVLGSENQNKGNQTPYEYFNGKDNSREWQEFKARVETSRFPRSKKQRILLQANKTYKIGKNAGYDGCGLCLAAISENEAIKVKYLRDICPDYDGDDKAEDWLRWGTDSRVKAAALEMEQYAYTSVGMASCWEFVEL
5VGB_1_k12
0
-4.1
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15504
P0AD64
[C@H1][Branch1][Ring1][CH2][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][Branch2]
CCC1CCCCC1
SdPpQaPlLvEvQlIlKvLvSlEcSvQvLqSvGwRdVkGfMkIwEkMaDfLlAvSpGrRhTtLdTdAgWdRqAqDvEdRkFaPaMcMfSlTvFcKlVlVlLlCvGlAlVvLlAlRcVvDqAvGvDnEfQdLqEaRaKfIdHaYdRaQpQvDlLaVdDpYaSaPvVpSvEvKvHdLnApDpGgMhTgVlGlErLlCsAlAcAcIfTqMvSvDhNqSsAsAsNqLvLsLcAvTvVqGpGhPqAvGsLsTqAvFvLlRvQvIlGpDlNpVqTaRgLaDdRdWgEpTpEvLsNqEaAaLdPpGpDdAsRhDnTiThTgPnAsSs...
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADRTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
4MBK_1_k12
2
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259994
Q03181
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
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P30376
[CH1][=Branch1][C][=OH0][OH0][H]
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4NHE_1_k12
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174
P11609
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7QPL_4_k12
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s156
P09960
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8CHQ_1_k12
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s472
Q42525
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6S5N_1_k12
1
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s502
P29476
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CC1=C(c2cccs2)C(N)NN1
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SVYPKALRDEYIMSKTLEVKLAFERKTCKKVAIKIISKNVETEIEILKKLNHPCIIKIKNFFDAEDYYIVLELMEGGELFDKVVGNKRLKEATCKLYFYQMLLAVQYLHENGIIHRDLKPENVLLSSQEEDCLIKITDFGHSKILGETSLMRTLCGTPTYLAPEVLVSVGTAGYNRAVDCWSLGVILFICLSGYPPFSEHRTQVSLKDQITSGKYNFIPEVWAEVSEKALDLVKKLLVVDPKARFTTEEALRHPWLQDEDMKRKFQDLLSEENESTALPQVLA
4BDH_2_k12
2
-5.7
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1068
P20273
[CH3][SH0][CH3]
CSC
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7PCN_2_k12
0
-1.8
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164513249
P0DTC1
[CH0][Branch2][Ring1][N][NH0][Branch1][C][H][C@H1][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][Branch2][CH2][C@H1][Ring1][O][CH0][=Branch1][C][=OH0][OH0][H][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch2][Ring1][C][NH0][Branch1][=C][CH0][Branch1][#Branch2][NH0][Branch1][C][H][C@H1][Branch1][C][CH3...
CC(C)NC(=O)Nc1ccc(C(=O)N[C@H]2c3cccc(O)c3C[C@H]2C(=O)O)cc1
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5SQ9_2_k12
1
-9.3
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s599
P36639
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NC1=C(N2CCCC2)Nc2ccccc2N1
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6EQ6_1_k12
1
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176
Q6DPI6
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5FAZ_2_k12
0
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90655273
Q988C9
[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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6UB3_1_k12
0
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6O3G_1_k12
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Q9Y2J2
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5RZF_2_k12
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1110
Q9YMG2
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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7C8G_2_k12
0
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s785
P13750
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3N6A_4_k12
1
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6SIX_3_k12
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1S3S_1_k12
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326512
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6ZUQ_1_k12
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447607
P22557
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OC[C@H]1CNC[C@@H](O)[C@@H]1O
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1UP2_3_k12
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Q8XD88
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2F3R_1_k12
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5288834
P01236
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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4ALO_1_k12
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79025
Q3YW93
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4LQ1_2_k12
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176
P23360
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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5RG5_1_k12
0
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s692
P18031
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Cc1[nH]c(C2=CS[C@@H](N3CCNCC3)N2)c2c1C(=O)CCC2
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7QYT_1_k12
1
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679
O81395
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSK
5EV8_2_k12
0
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11391643
Q68T42
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CC1(C)OC(=O)c2cc(Br)c(O)cc2O1
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7GQH_1_k12
0
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64960
Q92Z29
[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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DDLKLPRQRVDLVAPPFVHVHEQATKQGPKIMEFKLVVQEKKMVIDEKGTTFQAMTFNGSMPGPLMVVHEGDYVEVTLVNPATNTMPHNIDFHSATGALGGGALTLINPGEQVVLRWKATRTGVFVYHCAPGGPMIPWHVVSGMNGAVMVLPRDGLNDGHGHSLRYDRIYYIGEQDLYVPRDEKGNFKSYDSPGEAYSDTEEVMRKLTPTHVVFNGKAGALTGKNALNANVGENVLIVHSQANRDSRPHLIGGHGDYVWETGKFSNAPETGLETWFIRGGSAGAALYKFLQPGIYAYVTHNLIEAANLGATAHFKVEGKW...
7ZCP_2_k12
0
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s251
P0A1F6
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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
TdHaTeVwDaAeVeVeIeGaAqGaFlGqGsIlYvAlVlHvKlLcHcHvEvLvGvLtTgTyVaGyFeDdKlAaDqGaPhGhGqTqWlYsWqNqRpYfPaGqAaLwSdDlTfEfSpHlLqYlRdFaSdFpDdRlDvLlLsQvEpSdTdWaKwTkTrYtIhThQsPvErIsLsEvYsLsEvDvVsVcDvRvFsDvLpRrRvHrFyKdFyGnTkEaVwTfSeAwLeYaLdDvDvEvNcLwWiEwViTaTiDpHvGgEdViYyRtAhKnYfVyVeNyAaVnGaLqLfShAaIdNdFdPdNdLfPaGaLpDvTqFaEqGfEaTeId...
THTVDAVVIGAGFGGIYAVHKLHHELGLTTVGFDKADGPGGTWYWNRYPGALSDTESHLYRFSFDRDLLQESTWKTTYITQPEILEYLEDVVDRFDLRRHFKFGTEVTSALYLDDENLWEVTTDHGEVYRAKYVVNAVGLLSAINFPNLPGLDTFEGETIHTAAWPEGKSLAGRRVGVIGTGSTGQQVITSLAPEVEHLTVFVRTPQYSVPVGNRPVNPEQIAEIKADYDRIWERAKNSAVAFGFEESTLPAMSVSEEERNRIFQEAWDHGGGFRFMFGTFGDIATDEAANEAAASFIRAKVAEIIEDPETARKLMPKGL...
4RG3_3_k12
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753
Q60675
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6YWU_1_k12
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259994
P23819
[C@@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@@H](O)CO
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3N9W_2_k12
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444205
P01857
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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5VH5_1_k12
0
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311
P20273
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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4D6A_2_k12
0
-3.3
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57449
Q9PPB4
[C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H]
NCCCC[C@@H](N)C(=O)O
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KNIIIGAMTALITPFKNGKVDEQSYARLIKRQIENGIDAVVPVGTTGESATLTWEEHRTCIEIAVETCKGTKVKVLAGAGSNATHEAVGLAKFAKEHGADGILSVAPYYNKPTQQGLYEHYKAIAQSVDIPVLLYNVPGRTGCEISTDTIIKLFRDCENIYGVEASGNIDKCVDLLAHEPRMMLISGEDAINYPILSNGGKGVISVTSNLLPDMISALTHFALDENYKEAKKINDELYNINKILFCESNPIPIKTAMYLAGLIESLEFRLPLCSPSKENFAKIEEVMKKYKIKGFKNIIIGAMTALITPFKNGKVDEQSY...
7KG9_2_k12
2
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8150
P11838
[OH0][Branch1][Branch1][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH3]
COCCOCCOC
MdGfKaNfVeVeVeLfGaTaQaWqGfDpElGqKrGlKlVvVcDcLlLqTcElRaAaKqYeVeVeReYfQaGeGeHqNqAqGqHhTwLaVaIaNpGrEdKiTdVtLgHrLqIwPhSsGnIqLvRhEpNnVhIaSyIeIyGfNlGrVyVaLyAaPpDvAnLvMvKvEvMcTvEvLvEvAvRpGvVgPpVrRlEvRrLyLaLySaEqAnChPfLyIqLfPdYlHlVqAlLvDqNvAlRvEvKvAvRvGnRgGsIrGqPvArYvEvDcKvVvAvRvRlGtLhRgVlSvDlLlFvNdKlEvTvFvAlIvKsLlKvEvIvVlEvYv...
MGKNVVVLGTQWGDEGKGKVVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVISIIGNGVVLAPDALMKEMTELEARGVPVRERLLLSEACPLILPYHVALDNAREKARGRGIGPAYEDKVARRGLRVSDLFNKETFAIKLKEIVEYHNFQLVHYYKEAAVDYQKVLDDVLAIADILTAMVVDVSELLDNARKQGELIMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGIVKAYSTRVGAGPFPTELNDETGEFLRKQGNEYGATTGRSRRTGWLDIVAVRRAVQINSLSGF...
3HID_1_k12
0
-2.5
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s774
P15090
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][CH0][Ring1][O][=OH0][NH0][Branch1][C][H][CH2][NH0][Ring1][Branch2][C@@H1][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch1][OH0][H]
NC1NC(=O)C2=C(N1)N([C@@H]1OC[C@@H](O)[C@H]1O)CN2
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LTREAYHRLTPLPHPGGRLFIKPGARGYRDPVHDLLQKTVEPFGERALDLNPGVGWGSLPLEGRMAVERLETSRAAFRCLTASGLQARLALPWEAAAGAYDLVVLALPAGRGTAYVQASLVAAARALRMGGRLYLAGDKNKGFERYFKEARALLGYGVVVRREGPYRVALLEKEKEAPPLPSLWRAFSARILGAEYTFHHLPGVFSAGKVDPASLLLLEALQERLGPEGVRGRQVLDLGAGYGALTLPLARMGAEVVGVEDDLASVLSLQKGLEANALKAQALHSDVDEALTEEARFDIIVTNPPFHVGGAVILDVAQAF...
3DMH_1_k12
2
-6.2
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996
P67970
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
GdIcVcEvQvCpCvTvSdIhCdSdLpYvQvLvEvNvYvCdNdFdVcNvQvHvLvCvGvSvHvLvVvEvAvLcYcLvVpCcGdEpRnGdFdYdTdPdVdNvQvHvLvCvGqSvHvLvVvEvAvLqYcLvVvCvGpEvRvGdFdYdTdPpKdVdNvQvHvLvCvGvSvHvLvVqEvAvLqYcLvVpCvGdEpRvGgFdYdTdPdKd
GIVEQCCTSICSLYQLENYCNFVNQHLCGSHLVEALYLVCGERGFYTPVNQHLCGSHLVEALYLVCGERGFYTPKVNQHLCGSHLVEALYLVCGERGFYTPK
3ZQR_1_k12
2
-5
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[0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s17
Q04828
[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
MdReIeGeIeLeYeIeCqTeGdKpYlDlIvFlWpKpDqFqYvLvSqAcEcRvYaFeMaQvDpQvSvFyIhIyEaYyYeVyFeTyDcSdPpKdLhYpDcEvEvNpNdKvHsIdHhRyIdKyQdKdNdLdGdWpPpDcNvTqLlKcRsFlHvIvFvLvRvIvKlEvQvLlEvRvErTgDfYkLyFkFyFaNyAsNqLkLhFfTdShPhIdGhKpEvIqLaPqPdSpDpSaNlGfLwLeGfTeMaHdPpGvFpYcRlYgYqYtAdGqGrLmSiGmGgCtTsKvAsYvLnKvLlCsTvTvIsCvSvWvVqDvRvDpAvTpNpHd...
MRIGILYICTGKYDIFWKDFYLSAERYFMQDQSFIIEYYVFTDSPKLYDEENNKHIHRIKQKNLGWPDNTLKRFHIFLRIKEQLERETDYLFFFNANLLFTSPIGKEILPPSDSNGLLGTMHPGFYRYYYAGGLSGGCTKAYLKLCTTICSWVDRDATNHIIPIWHDESLINKYFLDNPPAITLSPAYLYPEGWLLPFEPIILIRDKNKP
4AYL_1_k12
0
-4.7
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679
P47811
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5RA4_1_k12
0
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s29
P03420
[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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7R0L_1_k12
0
-4.8
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s713
A0A5C1IY53
[CH1][=CH0][Branch1][Ring1][CH1][=OH0][C@H1][Branch1][=C][CH0][=Branch1][C][=OH0][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH2][CH0][=Branch1][Branch2][=CH1][OH0][CH0][Branch1][C][CH3][=OH0][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Ring2][Ring1][N]...
CC(=O)OC=C1CS(=O)(=O)[C@@H](C(=O)OC(C)(C)C)C(C=O)=CN[C@@H]1C(=O)O
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SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
4JPM_2_k12
2
-6.5
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753
P31645
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
LdHdYqPdVdTqRfQfGdEaQdVwDdHaYfFvGrQrAiVdAgDqPgYnRpWvLcElDqDlRpSdPpEvTvEvAvWnVqKvArQqNqAvVvTlQvDvYvLlAvQvIqPpYcRlAvAvIlKlEvKvLlAlAvSlWqNqYdAkKdEkGdAdPwFpWdWdGaRqYkHiYwFiFwKiNdDnGgLaQfNfQaNtVfLiWwRiQdQgEpGpKdPdAiEgVtFqLgDgPcNsTvLvSdPpDaGlTlTkAyLwDdQaLwSdFaSaRnDnGrRqIkLiAwYtSwLiSdLfAlGaSeDqWwRiEwIiHwLmMaDgVrEpSvKrQhPtLaEd...
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3MUO_3_k12
0
-3.2
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s4
P21836
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
MdRdPqDfAdPaSaRpCdTpWdQdLaGpRdPpApSvEpSdPpHdHdHfTdAaPdAdKdSaPdKpIdLhPpDdIlLlKnKqIqGfDdTaPdMwVaRwIdNdKpIpGlKvKvFlGpLfKqCeEtLeLiAeKrClEqFlFrNrApGlGfSfVpKlDlRlIlSlLvRlMlIvEvDvAcEvRvDvGvTlLqKdPaGqDfTeIeIeEePeTdSlGdNvTvGlIsGnLvAlLqAvAcAlVvRrGvYyRaCyIeIyVeMyPaEpKpMrSdSvElKvVvDvVsLsRvAvLsGpAhEhIyVdRhTaPhTpNpAdRdFcDpSdPlEsShHs...
MRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQE...
8STW_1_k12
2
-6.2
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8172
P11558
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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4B94_2_k12
0
-2.8
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679
Q4WCL5
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5S3T_2_k12
0
-2.3
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445184
B7LVH8
[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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2X6T_3_k12
2
-5.2
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174
Q9RHG4
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5SC5_3_k12
0
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121492977
I6Y778
[C@H1][Branch1][C][CH3][Branch1][#Branch2][CH2][OH0][C@H1][Branch1][C][CH3][CH2][OH0][H][OH0][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CO[C@@H](C)CO[C@H](C)CO
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PQPETLRRYRAGEPPLTGSLLIGGAGRVVEPLRAALEKDYDLVGADSFGGLVFDATGITEPAGLKGLHEFFTPVLRNLGRCGRVVVVGGTPEAAASTNERIAQRALEGFTRSLGKELRRGATTALVYLSPDAKPAATGLESTMRFLLSAKSAYVDGQVFSVGADDSTPPADWEKPLDGKVAIVTGAARGIGATIAEVFARDGAHVVAIDVESAAENLAETASKVGGTALWLDVTADDAVDKISEHLRDHHGGKADILVNNAGITRDKLLANMDDARWDAVLAVNLLAPLRLTEGLVGNGSIGEGGRVIGLSSIAGIAGNR...
3V1U_2_k12
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s625
Q52828
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6F7B_1_k12
1
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5288834
P02886
[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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2W94_2_k12
0
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19960
Q9JJX7
[CH2][Branch1][=Branch1][CH2][CH2][CH2][OH0][H][CH2][CH2][NH0][Branch1][C][H][H]
NCCCCCCO
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STISFITWNIDGLDGCNLPERARGVCSCLALYSPDVVFLQEVIPPYCAYLKKRAASYTIITGNEEGYFTAILLKKGRVKFKSQEIIPFPNTKMMRNLLCVNVSLGGNEFCLMTSHLESTREHSAERIRQLKTVLGKMQEAPDSTTVIFAGDTNLRDQEVIKCGGLPDNVFDAWEFLGKPKHCQYTWDTKANNNLRIPAAYKHRFDRIFFRAEEGHLIPQSLDLVGLEKLDCGRFPSDHWGLLCTLNVVL
4GZ0_2_k12
0
-3.8
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s723
P63086
[NH0][Branch2][Ring1][Branch1][CH2][CH1][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][NH0][Ring1][#Branch2][H][CH1][=CH1][CH0][=CH0][Ring1][P][CH1][=CH0][Branch2][Ring1][Ring1][CH0][=CH1][CH0][=CH0][Branch1][Ring2][SH0][Ring1][Branch1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][...
O=C(O)C1=CC(Cn2ccc3ccc(-c4cc5cccc(Cl)c5s4)cc32)NN1
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SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTANPTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTYRALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNTESAKQLIKATSYYTL...
7MCY_1_k12
1
-8.8
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1176
P00590
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=O
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5I54_1_k12
0
-3.1
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s428
Q5YTV5
[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][C...
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
HdMaIqDaVeIeIeAeGaGlGaPlTlGsLlMlLlAlGlElLqRlLlHlGvVhRaTyVeVyLeEhKqEaPqTdPqNdQpHdSfRqSdRqGwLaHfAdRlSvIlEqVlMcDlQlRqGpLnLnEvRvFlLcAvHqGwEdQwFdRfVwGaGqFlFfAlGgLqAgAdEgWqPqApDcLqDpTfApHrSrYtViLtAgIhPtQsVsVvTvEsRvLsLsTnEvHsAsTvEvLsGpAhEhIyRdRyGnCwEhVfAqGaLwDdQdDdAqDaGwVmTwAtEqLtApDvGgTdRiLgRtAhRrYfLyVeGyCpDhGaGqRvStTnVvRlRv...
HMIDVIIAGGGPTGLMLAGELRLHGVRTVVLEKEPTPNQHSRSRGLHARSIEVMDQRGLLERFLAHGEQFRVGGFFAGLAAEWPADLDTAHSYVLAIPQVVTERLLTEHATELGAEIRRGCEVAGLDQDADGVTAELADGTRLRARYLVGCDGGRSTVRRLLGVDFPGEPTRVETLLADVRIDVPVETLTAVVAEVRKTQLRFGAVPAGDGFFRLIVPAQGLSADRAAPTLDELKRCLHATAGTDFGVHSPRWLSRFGDATRLAERYRTGRVLLAGDAAHIHPPTGGQGLNLGIQDAFNLGWKLAAAIGGWAPPDLLDSY...
5KOW_2_k12
1
-12.7
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8900
P06971
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
DdLvAvSvLvAvIvYvSvFvWvIvFvLvAvGvLvIvYlYvLvQvTlEvNvMqRqEpGcYdPdLdEaNfEpDvGrThPrAdApNdQsGdPdFhPdLhPdKdPwKdTkFdIdLdPpHpGpRpGgTiLdTiVtPpGdPdEdSdEqDpRdPdIqAqLwAaRdTpAdVpSdEpGdFdPdHtAhPgTnGdDqPcMlKlDrGqVdGdPlAlShWfVgApRdRdDqLaPaEdLaDdGpHvGgHhNhKqIkKwPwMvKvAvApApGpFdHdVdSdAdGdKdNdPqIaGfLaPfVeRaGeCqDvLrEdIgAqGfKgVfVhDtIfWiVaDg...
DLASLAIYSFWIFLAGLIYYLQTENMREGYPLENEDGTPAANQGPFPLPKPKTFILPHGRGTLTVPGPESEDRPIALARTAVSEGFPHAPTGDPMKDGVGPASWVARRDLPELDGHGHNKIKPMKAAAGFHVSAGKNPIGLPVRGCDLEIAGKVVDIWVDIPEQMARFLEVELKDGSTRLLPMQMVKVQSNRVHVNALSSDLFAGIPTIKSPTEVTLLEEDKICGYVAGGLMYAA
3ZUM_2_k12
0
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P42556
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3JQD_3_k12
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176
P11597
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3O9B_1_k12
0
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8DLE_2_k12
0
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P68712
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8117
P00431
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s917
P16083
[ClH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][CH3][H][CH0][=CH0][CH0][=Branch1][=Branch2][=CH0][Ring1][=Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][N][CH1][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][NH0][Ring2][Ring1][Branch1][H]
CNc1c(Cl)c(N)c2c3c(c(O)n2C)C=C(C(N)=O)Nc13
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3UXE_3_k12
1
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