seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
Cc1cc(cc(c1O)C)N=Nc2ccccc2C(=O)O
| 0.833333
| 6.079181
|
Cc1cc(N=Nc2ccccc2C(=O)O)cc(C)c1O
| -0.273654
|
AEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAAS
|
CNS(=O)(=O)c1cccc(c1)c2cc3c(o2)C=CNC3=O
| 5.6
| 5.251812
|
CNS(=O)(=O)c1cccc(-c2cc3c(=O)[nH]ccc3o2)c1
| -0.804063
|
ADTIVAVELDTYPNTDIGDPSYPHIGIDIKSVRSKKTAKWNMQNGKVGTAHIIYNSVDKRLSAVVSYPNADSATVSYDVDLDNVLPEWVRVGLSASTGLYKETNTILSWSFTSKLKSNSTHETNALHFMFNQFSKDQKDLILQGDATTGTDGNLELTRVSSNGSPQGSSVGRALFYAPVHIWESSAVVASFEATFTFLIKSPDSHPADGIAFFISNIDSSIPSGSTGRLLGLFPDAN
|
c1c(ccc(c1)S([O-])(O)O)/c/2c3/nc(/c(c/4[nH]/c(c(c5n/c(c(c6[nH]c2cc6)/c7ccc(cc7)S([O-])(O)O)/C=C5)/c8ccc(cc8)S([O-])(O)O)/cc4)/c9ccc(cc9)S([O-])(O)O)C=C3
| 81.967216
| 4.08636
|
[O-]S(O)(O)c1ccc(-c2c3nc(c(-c4ccc(S([O-])(O)O)cc4)c4ccc([nH]4)c(-c4ccc(S([O-])(O)O)cc4)c4nc(c(-c5ccc(S([O-])(O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
| -1.551209
|
ATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE
|
c1ccc(cc1)c2c3cc(ccc3nc(c2c4[nH]nnn4)N5CCCCC5)Cl
| 0.086
| 7.065502
|
Clc1ccc2nc(N3CCCCC3)c(-c3nnn[nH]3)c(-c3ccccc3)c2c1
| 0.358656
|
ATVQQLEGRWRLVDSKGFDEYMKELGVGIALRKMGAMAKPDCIITCDGKNLTIKTESTLKTTQFSCTLGEKFEETTADGRKTQTVCNFTDGALVQHQEWDGKESTITRKLKDGKLVVECVMNNVTCTRIYEKVE
|
c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
| 0.9
| 6.045757
|
O=C(O)C1[C@H](c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
| -0.295081
|
SGKKFFVTNHERMPFSKVKALCSELRGTVAIPRNAEENKAIQEVAKTSAFLGITDEVTEGQFMYVTGGRLTYSNWKKDEPNDHGSGEDCVTIVDNGLWNDISCQASHTAVCEFPA
|
O=C(NC1C(OC(C(OC2OC(C(O)C(OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3OC3OC(C(O)C(O)C3O)CO)CO)CO)C2O)COC2OC(C(O)C(O)C2O)COC2OC(C(O)C(O)C2O)CO)C1O)CO)O)C
| 1,300
| 2.886057
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(COC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3OC3OC(CO)C(O)C(O)C3O)C2O)C1O
| -2.320698
|
SELSFNYPNFQSVEDITFQGGASPRNETLQLTPTDSNGIPIRQRAGHAVYSQPFQLRDTSFYTTFTFVIRTTSNSPADGFAIFIAPPDFPVKRYGGYLGLFEPNTATNTSANKVVAVEFDTWVNTEWKEPRYRHIGIDVNSIVSVRVTRWQDKDVFSRSIATAHVGYDGISKILTAFVTYPDGGNYVLSHVVDLAEIFPGDVRIGFSGATGQYETQYIHSWSFSSTSTNLLRDGARHHHHHH
|
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O
| 0.00054
| 9.267606
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
| 1.770378
|
SELSFNYPNFQSVEDITFQGGASPRNETLQLTPTDSNGIPIRQRAGHAVYSQPFQLRDTSFYTTFTFVIRTTSNSPADGFAIFIAPPDFPVKRYGGYLGLFEPNTATNTSANKVVAVEFDTWVNTEWKEPRYRHIGIDVNSIVSVRVTRWQDKDVFSRSIATAHVGYDGISKILTAFVTYPDGGNYVLSHVVDLAEIFPGDVRIGFSGATGQYETQYIHSWSFSSTSTNLLRDGARHHHHHH
|
O=C(NC(C=O)C(C)C)C(NC(=O)C(NC(=O)C)CO)COC1C(NC(=O)C)C(O)C(O)C(CO)O1
| 0.00073
| 9.136677
|
CC(=O)NC(CO)C(=O)NC(COC1OC(CO)C(O)C(O)C1NC(C)=O)C(=O)NC(C=O)C(C)C
| 1.686442
|
SELSFNYPNFQSVEDITFQGGASPRNETLQLTPTDSNGIPIRQRAGHAVYSQPFQLRDTSFYTTFTFVIRTTSNSPADGFAIFIAPPDFPVKRYGGYLGLFEPNTATNTSANKVVAVEFDTWVNTEWKEPRYRHIGIDVNSIVSVRVTRWQDKDVFSRSIATAHVGYDGISKILTAFVTYPDGGNYVLSHVVDLAEIFPGDVRIGFSGATGQYETQYIHSWSFSSTSTNLLRDGARHHHHHH
|
O=C(NC(C=O)C(C)C)C(NC(=O)C(NC(=O)C)CO)C(OC1C(NC(=O)C)C(O)C(O)C(CO)O1)C
| 0.00071
| 9.148742
|
CC(=O)NC(CO)C(=O)NC(C(=O)NC(C=O)C(C)C)C(C)OC1OC(CO)C(O)C(O)C1NC(C)=O
| 1.694177
|
MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
Cc1c(c(n[nH]1)C)c2c3cc(ccc3n(c2c4cccc(c4)OC(C)C)CCC(=O)O)C5CC5
| 0.03
| 7.522879
|
Cc1n[nH]c(C)c1-c1c(-c2cccc(OC(C)C)c2)n(CCC(=O)O)c2ccc(C3CC3)cc12
| 0.65187
|
MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
COc1ccc(c2c1cccc2)S(=O)(=O)Nc3ccc(c(c3)C(=O)O)F
| 0.21
| 6.677781
|
COc1ccc(S(=O)(=O)Nc2ccc(F)c(C(=O)O)c2)c2ccccc12
| 0.110096
|
MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
COc1cnccc1c2c3cc(ccc3n(c2c4ccccc4)CCC(=O)O)C5CC5
| 0.1
| 7
|
COc1cnccc1-c1c(-c2ccccc2)n(CCC(=O)O)c2ccc(C3CC3)cc12
| 0.316664
|
MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1ccc(cc1)c2c3cc(ccc3n(c2c4ccccc4)CCC(=O)O)C5CC5
| 0.12
| 6.920819
|
O=C(O)CCn1c(-c2ccccc2)c(-c2ccccc2)c2cc(C3CC3)ccc21
| 0.265902
|
MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
COc1ccc(c2c1cccc2)S(=O)(=O)Nc3cccc(c3F)C(=O)O
| 7.75
| 5.110698
|
COc1ccc(S(=O)(=O)Nc2cccc(C(=O)O)c2F)c2ccccc12
| -0.894528
|
MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
COc1ccc(c2c1cccc2)S(=O)(=O)Nc3cc(ccc3F)C(=O)O
| 0.2
| 6.69897
|
COc1ccc(S(=O)(=O)Nc2cc(C(=O)O)ccc2F)c2ccccc12
| 0.12368
|
MGSSHHHHHHSSGLVPRGSHMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDVITIKSESTFKNTEISFILGQEFDEVTADDRKVKSTITLDGGVLVHVQKWDGKSTTIKRKREDDKLVVECVMKGVTSTRVYERA
|
c1ccc2c(c1)c(ccc2Br)S(=O)(=O)NCCCCC(=O)O
| 1.16
| 5.935542
|
O=C(O)CCCCNS(=O)(=O)c1ccc(Br)c2ccccc12
| -0.365738
|
NQPDWADEAANGAHQDAWKSLKADVENVYYMVKATYKNDPVWGNDFTCVGVMANDVNEDEKSIQAEFLFMNNADTNMQFATEKVTAVKMYGYNRENAFRYETEDGQVFTDVIAYSDDNCDVIYVPGTDGNEEGYELWTTDYDNIPANCLNKFNEYAVGRETRDVFTSACLEIAAA
|
c1c(nc[nH]1)CCN
| 0.0017
| 8.769551
|
NCCc1c[nH]cn1
| 1.451086
|
VEAFCATWKLTNSQNFDEYMKALGVGFATRQVGNVTKPTVIISQEGDKVVIRTLSTFKNTEISFQLGEEFDETTADDRNCKSVVSLDGDKLVHIQKWDGKETNFVREIKDGKMVMTLTFGDVVAVRHYEKA
|
CCC=C/CC=C/CC=C/CC=C/CC=C/CC=C/CCC(=O)O
| 0.0534
| 7.272459
|
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
| 0.491331
|
VEAFCATWKLTNSQNFDEYMKALGVGFATRQVGNVTKPTVIISQEGDKVVIRTLSTFKNTEISFQLGEEFDETTADDRNCKSVVSLDGDKLVHIQKWDGKETNFVREIKDGKMVMTLTFGDVVAVRHYEKA
|
c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O
| 0.4
| 6.39794
|
O=C(O)C1[C@H](c2ccccc2)C(C(=O)Oc2cccc3ccccc23)[C@H]1c1ccccc1
| -0.069304
|
MGSSHHHHHHSSGLVPRGSHMKPVLTVYTYDSFAADWGPGPVVKKAFEADCNCELKLVALEDGVSLLNRLRMEGKNSKADVVLGLDNNLLDAASKTGLFAKSGVAADAVNVPGGWNNDTFVPFDYGYFAFVYDKNKLKNPPQSLKELVESDQNWRVIYQDPRTSTPGLGLLLWMQKVYGDDAPQAWQKLAKKTVTVTKGWSEAYGLFLKGESDLVLSYTTSPAYHILEEKKDNYAAANFSEGHYLQVEVAARTAASKQPELAQKFLQFMVSPAFQNAIPTGNWMYPVANVTLPAGFEKLTKPATTLEFTPAEVAAQRQAWISEWQRAVSR
|
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O
| 0.0023
| 8.638272
|
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1
| 1.366926
|
GSKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGIMIFTRLRTQKEGGSGGSARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVT
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.064
| 7.19382
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 0.440918
|
LPTPVGMEIMPPQPPLPPDSSSQDCDPTASLRPFATKAEADAAVADIRARGRLIVGLDIGSNLFSFRDPITGEITGFDVDIAGEVARDIFGVPSHVEYRILSAAERVTALQKSQVDIVVKTMSITCERRKLVNFSTVYLDANQRILAPRDSPITKVSDLSGKRVCVARGTTSLRRIREIAPPPVIVSVVNWADCLVALQQREIDAVSTDDTILAGLVEEDPYLHIVGPDMADQPYGVGINLDNTGLVRFVNGTLERIRNDGTWNTLYRKWLTVLGPAPAPPTPRYVD
|
C([C@@H](C(=O)O)N)C(=O)O
| 4.8
| 5.318759
|
N[C@@H](CC(=O)O)C(=O)O
| -0.761144
|
LPTPVGMEIMPPQPPLPPDSSSQDCDPTASLRPFATKAEADAAVADIRARGRLIVGLDIGSNLFSFRDPITGEITGFDVDIAGEVARDIFGVPSHVEYRILSAAERVTALQKSQVDIVVKTMSITCERRKLVNFSTVYLDANQRILAPRDSPITKVSDLSGKRVCVARGTTSLRRIREIAPPPVIVSVVNWADCLVALQQREIDAVSTDDTILAGLVEEDPYLHIVGPDMADQPYGVGINLDNTGLVRFVNGTLERIRNDGTWNTLYRKWLTVLGPAPAPPTPRYVD
|
C(CC(=O)O)[C@@H](C(=O)O)N
| 15.2
| 4.818156
|
N[C@@H](CCC(=O)O)C(=O)O
| -1.08207
|
MATQGVFTLPANTRFGVTAFANSSNTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 0.19
| 6.721246
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| 0.137961
|
MATQGVFTLPANTRFGVTAFANSSNTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
S(=O)(=O)(NCC1C(O)C(O)C(O)C(C)O1)c1sccc1
| 0.29
| 6.537602
|
CC1OC(CNS(=O)(=O)c2cccs2)C(O)C(O)C1O
| 0.02023
|
MATQGVFTLPANTRFGVTAFANSSNTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
S(=O)(=O)(NCC1C(O)C(O)C(O)C(C)O1)c1c(C)cc(C)cc1C
| 0.064
| 7.19382
|
Cc1cc(C)c(S(=O)(=O)NCC2OC(C)C(O)C(O)C2O)c(C)c1
| 0.440918
|
MATQGVFTLPANTRFGVTAFANSSNTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 3.96
| 5.402305
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -0.707585
|
NSSASSAQVTGTLLGTGKTNTTQMPALYTWQHQIYNVNFIPSSSGTLTCQAGTILVWKNGRETQYALECRVSIHHSSGSINESQWGQQSQVGFGTACGNKKCRFTGFEISLRIPPNAQTYPLSSGDLKGSFSLTNKEVNWSASIYVPAIAK
|
O=C(NC1C(OC2C(OC3C(O)C(O)C(O)C(C)O3)C(OC3C(NC(=O)C)C(O)C(O)C(CO)O3)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 1.76
| 5.754488
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(CO)OC(O)C(O)C5O)C4O)C3NC(C)=O)C2OC2OC(C)C(O)C(O)C2O)OC(CO)C(O)C1O
| -0.481808
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYGDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATAENAAKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 0.006
| 8.221848
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| 1.099965
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYGDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATAENAAKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 3.5
| 5.455932
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| -0.673205
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYGDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATAENAAKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 0.16
| 6.79588
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(O)OC(CO)C3O)C2O)C(O)C(O)C1O
| 0.185807
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYGDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATAENAAKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
OCC1OC2C(O)C(O)C1OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)OC1C(O)C(O)C(C(CO)O1)O2
| 1.8
| 5.744728
|
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| -0.488065
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYGDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATAENAAKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
O(C1OC(C(O)C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC(C2O)CO)O)OC(C1O)CO
| 2.3
| 5.638272
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(O)OC(CO)C4O)C3O)C2O)C(O)C(O)C1O
| -0.556311
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYGDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATAENAAKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
O(C1OC(C(O)C(O)C1O)CO)C1C(O)C(OC(C1O)CO)O
| 2
| 5.69897
|
OCC1OC(OC2C(O)C(O)OC(CO)C2O)C(O)C(O)C1O
| -0.517399
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYGDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATAENAAKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
O(C(C(O)C(O)CO)C(O)CO)C1C(O)C(O)C(OC2C(O)C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(CO)O2)C(CO)O1
| 8
| 5.09691
|
OCC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)CO
| -0.903367
|
KIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYGDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATAENAAKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
O(C1C(O)(CO)OC(CO)C1O)C1C(O)C(O)C(O)C(CO)O1
| 6.6
| 5.180456
|
OCC1OC(OC2C(O)C(CO)OC2(O)CO)C(O)C(O)C1O
| -0.849807
|
HISMASMSYYHHHHHHDYDIPTTENLYFQGAMERDCRVSSFRVKENFDKARFSGTWYAMAKKDPEGLFLQDNIVAEFSVDETGQMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIVDTDYDTYAVQYSCRLLNLDGTCADSYSFVFSRDPNGLPPEAQKIVRQRQEELCLARQYRLIVHNGYCDGRSERNLL
|
c1ccc(c(c1)CC(=O)N2CCN(CC2)c3c4c5c(sc4ncn3)CCC5)C(F)(F)F
| 0.28
| 6.552842
|
O=C(Cc1ccccc1C(F)(F)F)N1CCN(c2ncnc3sc4c(c23)CCC4)CC1
| 0.03
|
HISMASMSYYHHHHHHDYDIPTTENLYFQGAMERDCRVSSFRVKENFDKARFSGTWYAMAKKDPEGLFLQDNIVAEFSVDETGQMSATAKGRVRLLNNWDVCADMVGTFTDTEDPAKFKMKYWGVASFLQKGNDDHWIVDTDYDTYAVQYSCRLLNLDGTCADSYSFVFSRDPNGLPPEAQKIVRQRQEELCLARQYRLIVHNGYCDGRSERNLL
|
c1ccc(cc1)Cn2cc(nc2)C(=O)N3CCN(CC3)c4ccccc4Cl
| 0.44
| 6.356547
|
O=C(c1cn(Cc2ccccc2)cn1)N1CCN(c2ccccc2Cl)CC1
| -0.09584
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCN(CC)c1nc2c(c(c(c(c2s1)n3cccc3)I)O)C(=O)O
| 4
| 5.39794
|
CCN(CC)c1nc2c(C(=O)O)c(O)c(I)c(-n3cccc3)c2s1
| -0.710383
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)I
| 105
| 3.978811
|
CCN(CC)C1CCN(Cc2cc(I)cc(I)c2O)CC1
| -1.620157
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCc1cccc2c1[nH]cc2C3CCNCC3
| 470
| 3.327902
|
CCc1cccc2c(C3CCNCC3)c[nH]c12
| -2.037441
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CN1CCN(CC1)C(=O)c2cc(c(c(c2O)I)n3cccc3)I
| 30
| 4.522879
|
CN1CCN(C(=O)c2cc(I)c(-n3cccc3)c(I)c2O)CC1
| -1.271366
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CN(C)Cc1ccc2c(c1)c3ccccc3n2CC(F)(F)F
| 37.200001
| 4.429457
|
CN(C)Cc1ccc2c(c1)c1ccccc1n2CC(F)(F)F
| -1.331257
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O
| 30
| 4.522879
|
CCCCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
| -1.271366
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)I
| 21
| 4.677781
|
O=C(O)c1cc(I)c(-n2cccc2)c(I)c1O
| -1.172062
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
c1ccc(cc1)CCOc2cc(c(c(c2n3cccc3)I)O)C(=O)O
| 116
| 3.935542
|
O=C(O)c1cc(OCCc2ccccc2)c(-n2cccc2)c(I)c1O
| -1.647895
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
c1c(cc(c(c1N)N)Br)C(F)(F)F
| 4,800
| 2.318759
|
Nc1cc(C(F)(F)F)cc(Br)c1N
| -2.684381
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCc1cc(cc2c1[nH]c(c2CCN)C)Br
| 940
| 3.026872
|
CCc1cc(Br)cc2c(CCN)c(C)[nH]c12
| -2.230424
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O
| 22
| 4.657578
|
CCCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
| -1.185014
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCOc3ccccc3
| 20.6
| 4.686133
|
CCN(CC)C1CCN(Cc2cc(C#CCOc3ccccc3)cc(I)c2O)CC1
| -1.166708
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)C#C)C#CCOc3ccccc3
| 271
| 3.567031
|
C#Cc1cc(C#CCOc2ccccc2)cc(CN2CCC(N(CC)CC)CC2)c1O
| -1.88414
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
c1c(cc(c(c1CN2CCC(CC2)N3CCC(CC3)O)O)Br)Cl
| 1,040
| 2.982967
|
Oc1c(Br)cc(Cl)cc1CN1CCC(N2CCC(O)CC2)CC1
| -2.258571
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCn1c2ccccc2c3c1ccc(c3)CNC
| 125
| 3.90309
|
CCn1c2ccccc2c2cc(CNC)ccc21
| -1.6687
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNc3ccccc3
| 9.7
| 5.013228
|
CCN(CC)C1CCN(Cc2cc(C#CCNc3ccccc3)cc(I)c2O)CC1
| -0.957013
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
C=CCOc1cc(c(c(c1n2cccc2)I)O)C(=O)O
| 33
| 4.481486
|
C=CCOc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
| -1.297902
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCO
| 107
| 3.970616
|
CCN(CC)C1CCN(Cc2cc(C#CCO)cc(I)c2O)CC1
| -1.62541
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
c1ccn(c1)c2c(cc(c(c2I)O)CO)I
| 20
| 4.69897
|
OCc1cc(I)c(-n2cccc2)c(I)c1O
| -1.158478
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
c1cc(c(cc1Cl)NC(=O)C2CCNCC2)O
| 1,270
| 2.896196
|
O=C(Nc1cc(Cl)ccc1O)C1CCNCC1
| -2.314198
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCN(CC)C1CCN(CC1)Cc2cc(cc(c2O)I)C#CCNC(=O)OC(C)(C)C
| 15.5
| 4.809668
|
CCN(CC)C1CCN(Cc2cc(C#CCNC(=O)OC(C)(C)C)cc(I)c2O)CC1
| -1.087512
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
c1ccn(c1)c2c(cc(c(c2I)O)C(=O)O)c3ccc(cc3)F
| 113
| 3.946922
|
O=C(O)c1cc(-c2ccc(F)cc2)c(-n2cccc2)c(I)c1O
| -1.6406
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CNCc1ccc2c(c1)c3ccccc3n2CC(F)F
| 101
| 3.995679
|
CNCc1ccc2c(c1)c1ccccc1n2CC(F)F
| -1.609343
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CCCSc1cc(c(c(c1n2cccc2)I)O)C(=O)O
| 14
| 4.853872
|
CCCSc1cc(C(=O)O)c(O)c(I)c1-n1cccc1
| -1.059173
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CN1CCC(CC1)N(C)Cc2cc(cc(c2O)I)I
| 225
| 3.647817
|
CN1CCC(N(C)Cc2cc(I)cc(I)c2O)CC1
| -1.83235
|
SSSVPSQKTYQGSYGFRLGFLHSGTAKSVTCTYSPALNKLFCQLAKTCPVQLWVDSTPPPGTRVRAMAIYKQSQHMTEVVRRCPHHERCSDSDGLAPPQHLIRVEGNLRAEYLDDRNTFRHSVVVPCEPPEVGSDCTTIHYNYMCYSSCMGGMNRRPILTIITLEDSSGNLLGRDSFEVRVCACPGRDRRTEEENLRKKGEPHHELPPGSTKRALPNNT
|
CNCc1ccc2c(c1)c3ccccc3n2CCF
| 138
| 3.860121
|
CNCc1ccc2c(c1)c1ccccc1n2CCF
| -1.696246
|
APDWVPPEVFDLVAEDKARCMSEHGTTQAQIDDVNKGNLVNEPSITCYMYCLLEAFSLVDDEANVDEDIMLGLLPDQLQERAQSVMGKCLPTSGSDNCNKIYNLAKCVQESAPDVWFVI
|
CC(=O)CCCCCC=C/C(=O)O
| 0.06
| 7.221849
|
CC(=O)CCCCCC=CC(=O)O
| 0.458886
|
MDYEILFSDETMNYADAGTYCQSRGMALVSSAMRDSTMVKAILAFTEVKGHDYWVGADNLQDGAYNFLWNDGVSLPTDSDLWSPNEPSNPQSWQLCVQIWSKYNLLDDVGCGGARRVICEKELDD
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 440
| 3.356547
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.019077
|
GSKNLIGRHLRLGSVEEQPFMFFATEGCEGNDCWSGMVNDMVVKLSEDLGFTYEYIQPDDRKFGALNKTTNEWNGMIRDLLDDKTDMIAIDLSTNSARKSAIDYSFPFMDAGIKAVVKGEGTTLNQVLELLDQDKYKWGVIGSRHPETLLKTHRDSRYSRLVDEGVELKDLNHAIETLRGGLFVFIDEGPVLAHNLISDCDVFSVGEEFQSFEYAFGLPKDSPYKSLIDSHLLKFREEGFIDILWEKWSSGNSVCS
|
C(C(=O)O)N
| 0.0027
| 8.568636
|
NCC(=O)O
| 1.322284
|
GSKNLIGRHLRLGSVEEQPFMFFATEGCEGNDCWSGMVNDMVVKLSEDLGFTYEYIQPDDRKFGALNKTTNEWNGMIRDLLDDKTDMIAIDLSTNSARKSAIDYSFPFMDAGIKAVVKGEGTTLNQVLELLDQDKYKWGVIGSRHPETLLKTHRDSRYSRLVDEGVELKDLNHAIETLRGGLFVFIDEGPVLAHNLISDCDVFSVGEEFQSFEYAFGLPKDSPYKSLIDSHLLKFREEGFIDILWEKWSSGNSVCS
|
C([C@H](C(=O)O)N)O
| 1,700
| 2.769551
|
N[C@H](CO)C(=O)O
| -2.395388
|
GSKNLIGRHLRLGSVEEQPFMFFATEGCEGNDCWSGMVNDMVVKLSEDLGFTYEYIQPDDRKFGALNKTTNEWNGMIRDLLDDKTDMIAIDLSTNSARKSAIDYSFPFMDAGIKAVVKGEGTTLNQVLELLDQDKYKWGVIGSRHPETLLKTHRDSRYSRLVDEGVELKDLNHAIETLRGGLFVFIDEGPVLAHNLISDCDVFSVGEEFQSFEYAFGLPKDSPYKSLIDSHLLKFREEGFIDILWEKWSSGNSVCS
|
C(C(=O)O)N
| 2.48
| 5.605548
|
NCC(=O)O
| -0.57729
|
GSKNLIGRHLRLGSVEEQPFMFFATEGCEGNDCWSGMVNDMVVKLSEDLGFTYEYIQPDDRKFGALNKTTNEWNGMIRDLLDDKTDMIAIDLSTNSARKSAIDYSFPFMDAGIKAVVKGEGTTLNQVLELLDQDKYKWGVIGSRHPETLLKTHRDSRYSRLVDEGVELKDLNHAIETLRGGLFVFIDEGPVLAHNLISDCDVFSVGEEFQSFEYAFGLPKDSPYKSLIDSHLLKFREEGFIDILWEKWSSGNSVCS
|
C(C(=O)O)N
| 0.0283
| 7.548213
|
NCC(=O)O
| 0.668112
|
GSKNLIGRHLRLGSVEEQPFMFFATEGCEGNDCWSGMVNDMVVKLSEDLGFTYEYIQPDDRKFGALNKTTNEWNGMIRDLLDDKTDMIAIDLSTNSARKSAIDYSFPFMDAGIKAVVKGEGTTLNQVLELLDQDKYKWGVIGSRHPETLLKTHRDSRYSRLVDEGVELKDLNHAIETLRGGLFVFIDEGPVLAHNLISDCDVFSVGEEFQSFEYAFGLPKDSPYKSLIDSHLLKFREEGFIDILWEKWSSGNSVCS
|
C[C@@H](C(=O)O)N
| 37
| 4.431798
|
C[C@H](N)C(=O)O
| -1.329756
|
QDSLSFGFPTFPSDQKNLIFQGDAQIKNNAVQLTKTDSNGNPVASTVGRILFSAQVHLWEKSSSRVANFQSQFSFSLKSPLSNGADGIAFFIAPPDTTIPSGSGGGLLGLFAPGTAQNTSANQVIAVEFDTFYAQDSNTWDPNYPHIGIDVNSIRSVKTVKWDRRDGQSLNVLVTFNPSTRNLDVVATYSDGTRYEVSYEVDVRSVLPEWVRVGFSAASGEQYQTHTLESWSFTSTLLYTAQKKGENLALEM
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
| 526.315796
| 3.278754
|
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -2.068949
|
MFRTEDQSALRVGTDGIYPPHSFHAQDGRGELTGFDIDLIKEVAHRLNLKVEFFETAVSGLITGLDTNRYDVLVNVAITPERQKKYDFSIPYIAHRVLLVVRSDQQDIRSFKDLTDKTVAQILGTDLSRFAKELKSHLVFSHNFEQSLQLLLSKRTDATMIPDIPFFNFLERRPHDGNLFKIADRMKDNSAVAFMMRKGNNKLTRSINEILCAIHLDGTYKKIFDRYFDKNIISSVPGCSS
|
C([C@@H](C(=O)O)N)S
| 1.45
| 5.838632
|
N[C@@H](CS)C(=O)O
| -0.427865
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
O=C(NC1C(O)C(OC2C(OC3C(O)C(O)C(O)C(C)O3)C(O)C(O)C(CO)O2)C(CO)OC1O)C
| 0.000021
| 10.672098
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1O
| 2.670768
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
O=C(NCC1C(O)C(O)C(O)C(OC)O1)C=Cc1ccccc1
| 18.5
| 4.732828
|
COC1OC(CNC(=O)C=Cc2ccccc2)C(O)C(O)C1O
| -1.136772
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
S(=O)(=O)(NCC1C(O)C(O)C(O)C(OC)O1)c1c(C)cc(C)cc1C
| 3.3
| 5.481486
|
COC1OC(CNS(=O)(=O)c2c(C)cc(C)cc2C)C(O)C(O)C1O
| -0.656823
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 0.25
| 6.60206
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| 0.061553
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
| 0.6667
| 6.17607
|
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
| -0.211541
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
| 42.900002
| 4.367543
|
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
| -1.370949
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)CC(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N)O)O)O
| 5.94
| 5.226213
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)C[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)C(N)=O
| -0.820473
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
CO[C@H]1[C@H]([C@@H]([C@@H](CO1)O)O)O
| 1.7
| 5.769551
|
CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
| -0.472151
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
| 250
| 3.60206
|
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
| -1.861684
|
MATQGVFTLPANTRFGVTAFANSSGTQTVNVLVNNETAATFSGQSTNNAVIGTQVLNSGSSGKVQVQVSVNGRPSDLVSAQVILTNELNFALVGSEDGTDNDYNDAVVVINWPLG
|
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
| 2.78
| 5.555955
|
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
| -0.609083
|
GSHMEPPPKLVLDLERLAHVPQEKAGPLQRYAATIQSQRGDYNGKVLSIRQDDLRTLAVIYDQSPSVLTEQLISWGVLDADARRAVAHEEN
|
c1nc2c(n1[C@H]3[C@@H]([C@H]4[C@H](O3)CO[P@@](=O)(O[C@@H]5[C@@H](CO[P@@](=O)(O4)O)O[C@H]([C@@H]5O)n6cnc7c6N=C(NC7=O)N)O)O)N=C(NC2=O)N
| 2.5
| 5.60206
|
Nc1nc2c(ncn2[C@@H]2O[C@@H]3CO[P@](=O)(O)O[C@@H]4[C@@H](CO[P@](=O)(O)O[C@H]3[C@H]2O)O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H]4O)c(=O)[nH]1
| -0.579526
|
MQTAAISWGTTPSIRVYTANGNKITERCYDGSNWYTGAFNQAGDNVSATCWLSGSAVHIRVYATSGGSTTEWCWDGDGWTRGAYTGL
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(OC2C(O)C(O)C(O)C(C)O2)C(CO)OC1OC1C(O)C(O)OC(CO)C1O)C
| 26.1
| 4.58336
|
CC(=O)NC1C(OC2C(O)C(O)OC(CO)C2O)OC(CO)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O
| -1.232593
|
SSQPNATLYKMSSINADFAFNLYRRFTVETPDKNIFFSPVSISAALVMLSFGACCSTQTEIVETLGFNLTDTPMVEIQHGFQHLICSLNFPKKELELQIGNALFIGKHLKPLAKFLNDVKTLYETEVFSTDFSNISAAKQEINSHVEMQTKGKVVGLIQDLKPNTIMVLVNYIHFKAQWANPFDPSKTEDSSSFLIDKTTTVQVPMMHQMEQYYHLVDMELNCTVLQMDYSKNALALFVLPKEGQMESVEAAMSSKTLKKWNRLLQKGWVDLFVPKFSISATYDLGATLLKMGIQHAYSENADFSGLTEDNGLKLSNAAHKAVLHIGEKGTEAAGAMFLEAIPRSIPNTF
|
c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl
| 0.123
| 6.910095
|
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl
| 0.259028
|
MKLEIFSWWAGDEGPALEALIRLYKQKYPGVEVINATVTGGAGVNARAVLKTRMLGGDPPDTFQVHAGMELIGTWVVANRMEDLSALFRQEGWLQAFPKGLIDLISYKGGIWSVPVNIHRSNVMWYLPAKLKGWGVNPPRTWDKFLATCQTLKQKGLEAPLALGENWTQQHLWESVALAVLGPDDWNNLWNGKLKFTDPKAVRAWEVFGRVLDCANKDAAGLSWQQAVDRVVQGKAAFNIMGDWAAGYMTTTLKLKPGTDFAWAPSPGTQGVFMMLSDSFGLPKGAKNRQNAINWLRLVGSKEGQDTSNPLKGSIAARLDSDPSKYNAYGQSAMRDWRSNRIVGSLVHGAVAPESFMSQFGTVMEIFLQTRNPQAAANAAQAIADQVGLGRLGQHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 0.08
| 7.09691
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| 0.378791
|
MKLEIFSWWAGDEGPALEALIRLYKQKYPGVEVINATVTGGAGVNARAVLKTRMLGGDPPDTFQVHAGMELIGTWVVANRMEDLSALFRQEGWLQAFPKGLIDLISYKGGIWSVPVNIHRSNVMWYLPAKLKGWGVNPPRTWDKFLATCQTLKQKGLEAPLALGENWTQQHLWESVALAVLGPDDWNNLWNGKLKFTDPKAVRAWEVFGRVLDCANKDAAGLSWQQAVDRVVQGKAAFNIMGDWAAGYMTTTLKLKPGTDFAWAPSPGTQGVFMMLSDSFGLPKGAKNRQNAINWLRLVGSKEGQDTSNPLKGSIAARLDSDPSKYNAYGQSAMRDWRSNRIVGSLVHGAVAPESFMSQFGTVMEIFLQTRNPQAAANAAQAIADQVGLGRLGQHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 0.08
| 7.09691
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| 0.378791
|
MKLEIFSWWAGDEGPALEALIRLYKQKYPGVEVINATVTGGAGVNARAVLKTRMLGGDPPDTFQVHAGMELIGTWVVANRMEDLSALFRQEGWLQAFPKGLIDLISYKGGIWSVPVNIHRSNVMWYLPAKLKGWGVNPPRTWDKFLATCQTLKQKGLEAPLALGENWTQQHLWESVALAVLGPDDWNNLWNGKLKFTDPKAVRAWEVFGRVLDCANKDAAGLSWQQAVDRVVQGKAAFNIMGDWAAGYMTTTLKLKPGTDFAWAPSPGTQGVFMMLSDSFGLPKGAKNRQNAINWLRLVGSKEGQDTSNPLKGSIAARLDSDPSKYNAYGQSAMRDWRSNRIVGSLVHGAVAPESFMSQFGTVMEIFLQTRNPQAAANAAQAIADQVGLGRLGQHHHHHH
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 0.94
| 6.026872
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.307188
|
SHMVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
|
Cc1c(c(c2cc(ccc2n1)Cl)c3ccccc3)C(=O)O
| 0.093
| 7.031517
|
Cc1nc2ccc(Cl)cc2c(-c2ccccc2)c1C(=O)O
| 0.336869
|
SHMVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
|
CCCCCCCCC=CCCCCCCCC(=O)O
| 0.28
| 6.552842
|
CCCCCCCCC=CCCCCCCCC(=O)O
| 0.03
|
SHMVDAFLGTWKLVDSKNFDDYMKSLGVGFATRQVASMTKPTTIIEKNGDILTLKTHSTFKNTEISFKLGVEFDETTADDRKVKSIVTLDGGKLVHLQKWDGQETTLVRELIDGKLILTLTHGTAVCTRTYEKEA
|
CCCCCCCCC=C/CCCCCCCC(=O)O
| 0.43
| 6.366531
|
CCCCCCCCC=CCCCCCCCC(=O)O
| -0.089439
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
CC1CCN(CC1)c2cc(nc(n2)N)c3ccc(cc3)C(F)(F)F
| 0.0004
| 9.39794
|
CC1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)nc(N)n2)CC1
| 1.853933
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
C[N@@]1CCC[C@H]1c2cccnc2
| 0.0452
| 7.344862
|
CN1CCC[C@H]1c1cccnc1
| 0.537747
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
c1cc(ncc1CN2CCN/C2=C[N+](=O)[O-])Cl
| 0.1
| 7
|
O=[N+]([O-])C=C1NCCN1Cc1ccc(Cl)nc1
| 0.316664
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
COc1ccc(cc1)c2cc(nc(n2)N)N(Cc3ccccn3)Cc4ccccn4
| 0.03
| 7.522879
|
COc1ccc(-c2cc(N(Cc3ccccn3)Cc3ccccn3)nc(N)n2)cc1
| 0.65187
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
[H]/N=C1/NCCN1Cc2ccc(nc2)Cl
| 0.091
| 7.040958
|
[H]/N=C1/NCCN1Cc1ccc(Cl)nc1
| 0.342922
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
| 0.052
| 7.283997
|
CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
| 0.498728
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
C[N+](C)(C)CCOC(=O)N
| 7.575
| 5.120617
|
C[N+](C)(C)CCOC(N)=O
| -0.888169
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
C[C@H](CCOC(=O)N(C)C)N(C)C
| 0.079
| 7.102373
|
C[C@H](CCOC(=O)N(C)C)N(C)C
| 0.382293
|
Subsets and Splits
Filter Sequences by SMILES Count
Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.