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
|
|---|---|---|---|---|---|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccc(cc4)O
| 0.13
| 6.886056
|
Nc1nc(-c2ccc(O)cc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1
| 0.243617
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
c1ccnc(c1)CN(Cc2ccccn2)c3cc(nc(n3)N)c4ccsc4
| 0.33
| 6.481486
|
Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1
| -0.015744
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
C[C@H](CCOc1nccn1C)N(C)C
| 0.045
| 7.346787
|
C[C@H](CCOc1nccn1C)N(C)C
| 0.538982
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
c1cc(ncc1CN2CCN/C2=C[N+](=O)[O-])Cl
| 0.092
| 7.036212
|
O=[N+]([O-])C=C1NCCN1Cc1ccc(Cl)nc1
| 0.339879
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
[H]/N=C1/NCCN1Cc2ccc(nc2)Cl
| 0.119
| 6.924453
|
[H]/N=C1/NCCN1Cc1ccc(Cl)nc1
| 0.268232
|
DYKDDDDKLDRADILYNIRQTSRPDVIPTQRDRPVAVSVSLKFINILEVNEITNEVDVVFWQQTTWSDRTLAWNSSHSPDQVSVPISSLWVPDLAAYNAISKPEVLTPQLARVVSDGEVLYMPSIRQRFSCDVSGVDTESGATCRIKIGSWTHHSREISVDPTTENSDDSEYFSQYSRFEILDVTQKKNSVTYSCCPEAYEDVEVSLNFRKKGRSEI
|
c1cc(ncc1CN2CCS/C2=NC#N)Cl
| 0.297
| 6.527244
|
N#CN=C1SCCN1Cc1ccc(Cl)nc1
| 0.01359
|
GPAMAEVPSGTVLAEKQELVRHIKDEPASLDPAKAVGLPEIQVIRDLFEGLVNQNEKGEIVPGVATQWKSNDNRIWTFTLRDNAKWADGTPVTAQDFVYSWQRLVDPKTLSPFAWFAALAGINNAQAIIDGKATPDQLGVTAVDAHTLKIQLDKPLPWFVNLTANFAFFPVQKANVESGKEWTKPGNLIGNGAYVLKERVVNEKLVVVPNTHYWDNAKTVLQKVTFLPINQESAATKRYLAGDIDITESFPKNMYQKLLKDIPGQVYTPPQLGTYYYAFNTQKGPTADQRVRLALSMTIDRRLMTEKVLGTGEKPAWHFTPDVTAGFTPEPSPFEQMSQEELNAQAKTLLSAAGYGPQKPLKLTLLYNTSENHQKIAIAVASMWKKNLGVDVKLQNQEWKTYIDSRNTGNFDVIRASWVGDYNEPSTFLTLLTSTHSGNISRFNNPAYDKVLAQASTENTVKARNADYNAAEKILMEQAPIAPIYQYTNGRLIKPWLKGYPINNPEDVAYSRTMYIVKH
|
C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@H](C(=O)O)N)C(=O)O)C(=O)O)N
| 0.3
| 6.522879
|
C[C@H](N)C(=O)N[C@H](CCC(=O)N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O
| 0.010792
|
GAMDPSQYASSSSWTSFLKSIASFNGDLSSLSAPPFILSPISLTEFSQYWAEHPELFLEPSFINDDNYKEHCLIDPEVESPELARMLAVTKWFISTLKSQYCSRNESLGSEKKPLNPFLGELFVGKWENKEHPEFGETVLLSEQVSHHPPVTAFSIFNDKNKVKLQGYNQIKASFTKSLMLTVKQFGHTMLDIKDESYLVTPPPLHIEGILVASPFVELEGKSYIQSSTGLLCVIEFSGRGYFSGKKNSFKARIYKDSKDSKDKEKALYTISGQWSGSSKIIKANKKEESRLFYDAARIPAEHLNVKPLEEQHPLESRKAWYDVAGAIKLGDFNLIAKTKTELEETQRELRKEEEAKGISWQRRWFKDFDYSVTPEEGALVPEKDDTFLKLASALNLSTKNAPSGTLVGDKEDRKEDLSSIHWRFQRELWDEEKEIVL
|
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
| 0.055
| 7.259637
|
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
| 0.483112
|
GAMDPSQYASSSSWTSFLKSIASFNGDLSSLSAPPFILSPISLTEFSQYWAEHPELFLEPSFINDDNYKEHCLIDPEVESPELARMLAVTKWFISTLKSQYCSRNESLGSEKKPLNPFLGELFVGKWENKEHPEFGETVLLSEQVSHHPPVTAFSIFNDKNKVKLQGYNQIKASFTKSLMLTVKQFGHTMLDIKDESYLVTPPPLHIEGILVASPFVELEGKSYIQSSTGLLCVIEFSGRGYFSGKKNSFKARIYKDSKDSKDKEKALYTISGQWSGSSKIIKANKKEESRLFYDAARIPAEHLNVKPLEEQHPLESRKAWYDVAGAIKLGDFNLIAKTKTELEETQRELRKEEEAKGISWQRRWFKDFDYSVTPEEGALVPEKDDTFLKLASALNLSTKNAPSGTLVGDKEDRKEDLSSIHWRFQRELWDEEKEIVL
|
CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C
| 0.3
| 6.522879
|
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C
| 0.010792
|
MAHHHHHHSSGLEVLFQGPDLHVIDHDFLKGQGDARSVRHIAIPAHRGLITDRNGEPLAVSTPVTTLWANPKELMTAKERWPQLAAALGQDTKLFADRIEQNAEREFIYLVRGLTPEQGEGVIALKVPGVYSIEEFRRFYPAGEVVAHAVGFTDVDDRGREGIELAFDEWLAGVPGKRQVLKDRRGRVIKDVQVTKNAKPGKTLALSIDLRLQYLAHRELRNALLENGAKAGSLVIMDVKTGEILAMTNQPTYNPNNRRNLQPAAMRNRAMIDVFEPGSTVKPFSMSAALASGRWKPSDIVDVYPGTLQIGRYTIRDVSRNSRQLDLTGILIKSSNVGISKIAFDIGAESIYSVMQQVGLGQDTGLGFPGERVGNLPNHRKWPKAETATLAYGYGLSVTAIQLAHAYAALANDGKSVPLSMTRVDRVPDGVQVISPEVASTVQGMLQQVVEAQGGVFRAQVPGYHAAGKSGTARKVSVGTKGYRENAYRSLFAGFAPATDPRIAMVVVIDEPSKAGYFGGLVSAPVFSKVMAGALRLMNVPPDNLPTATEQQQVNAAPAKGGRG
|
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](c2ccccc2)C(=O)N[C@@H]([C@H]3N[C@H](C(S3)(C)C)C(=O)O)C(=O)O
| 126
| 3.899629
|
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H](C(=O)O)[C@H]2N[C@@H](C(=O)O)C(C)(C)S2)c2ccccc2)C(=O)C1=O
| -1.670918
|
ASGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDDGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 454.545441
| 3.342423
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.028132
|
MSGSHHHHHHSSGIEGRGRLIKHMTAEAGITGTWYNQLGSTLIVTAGADGALTGTYESAVGNAEGSYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSASTWSGQYVGGAEARINTQVLTTSGTTEANAWKSTLVGHDTFTKVKPSAASI
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.00014
| 9.853872
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 2.146221
|
MSGSHHHHHHSSGIEGRGRLIKHMTAEAGITGTWYNQLGSTLIVTAGADGALTGTYESAVGNAEGSYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSASTWSGQYVGGAEARINTQVLTTSGTTEANAWKSTLVGHDTFTKVKPSAASI
|
C[C@H]1[C@H](NC(=O)N1)CCCCCC(=O)O
| 0.00049
| 9.309804
|
C[C@@H]1NC(=O)N[C@@H]1CCCCCC(=O)O
| 1.79743
|
ADTRIGVTIYKYDDNFMSVVRKAIEQDAKAAPDVQLLMNDSQNDQSKQNDQIDVLLAKGVKALAINLVDPAAAGTVIEKARGQNVPVVFFNKEPSRKALDSYDKAYYVGTDSKESGIIQGDLIAKHWAANQGWDLNKDGQIQFVLLKGEPGHPDAEARTTYVIKELNDKGIKTEQLQLDTAMWDTAQAKDKMDAWLSGPNANKIEVVIANNDAMAMGAVEALKAHNKSSIPVFGVDALPEALALVKSGALAGTVLNDANNQAKATFDLAKNLADGKGAADGTNWKIDNKVVRVPYVGVDKDNLAEFSKK
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 0.1
| 7
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| 0.316664
|
ADTRIGVTIYKYDDNFMSVVRKAIEQDAKAAPDVQLLMNDSQNDQSKQNDQIDVLLAKGVKALAINLVDPAAAGTVIEKARGQNVPVVFFNKEPSRKALDSYDKAYYVGTDSKESGIIQGDLIAKHWAANQGWDLNKDGQIQFVLLKGEPGHPDAEARTTYVIKELNDKGIKTEQLQLDTAMWDTAQAKDKMDAWLSGPNANKIEVVIANNDAMAMGAVEALKAHNKSSIPVFGVDALPEALALVKSGALAGTVLNDANNQAKATFDLAKNLADGKGAADGTNWKIDNKVVRVPYVGVDKDNLAEFSKK
|
CO[C@H]1[C@@H]([C@H](O[C@H]([C@@H]1O)O)CO)O
| 125
| 3.90309
|
CO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O
| -1.6687
|
ADTRIGVTIYKYDDNFMSVVRKAIEQDAKAAPDVQLLMNDSQNDQSKQNDQIDVLLAKGVKALAINLVDPAAAGTVIEKARGQNVPVVFFNKEPSRKALDSYDKAYYVGTDSKESGIIQGDLIAKHWAANQGWDLNKDGQIQFVLLKGEPGHPDAEARTTYVIKELNDKGIKTEQLQLDTAMWDTAQAKDKMDAWLSGPNANKIEVVIANNDAMAMGAVEALKAHNKSSIPVFGVDALPEALALVKSGALAGTVLNDANNQAKATFDLAKNLADGKGAADGTNWKIDNKVVRVPYVGVDKDNLAEFSKK
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H](CO)O)O)O)O)O
| 3.2
| 5.49485
|
OC[C@@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
| -0.648256
|
ADTRIGVTIYKYDDNFMSVVRKAIEQDAKAAPDVQLLMNDSQNDQSKQNDQIDVLLAKGVKALAINLVDPAAAGTVIEKARGQNVPVVFFNKEPSRKALDSYDKAYYVGTDSKESGIIQGDLIAKHWAANQGWDLNKDGQIQFVLLKGEPGHPDAEARTTYVIKELNDKGIKTEQLQLDTAMWDTAQAKDKMDAWLSGPNANKIEVVIANNDAMAMGAVEALKAHNKSSIPVFGVDALPEALALVKSGALAGTVLNDANNQAKATFDLAKNLADGKGAADGTNWKIDNKVVRVPYVGVDKDNLAEFSKK
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 0.2
| 6.69897
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.12368
|
MGSSHHHHHHSSGLVPRGSHMQEPLKVAFVYAGPVSDAGYTYAHDQGRLAMEKNLGAKVKSSYVENVPEGADAERVIRKLAADGNKLIFTTSFGFMNPTERVAKAFPNVVFEHATGVKLAKNLGVYESRQYEGTYLQGVLAAKMTKTGVIGFVGSFPVPEVIRNINAYTLGAQSVNPKIKTKVIWVSTWYDPAKERQAAETLIAQGADVLTQNTNSPATLQVAQEKGKYAFGCDADMSKFAPKAHLTASISNWGDFYTKTAQAVMAGTWKSEEVHWGMAEGMVKMAPLNAAVPPDAAKLFEEKKAAMVSGKIKPFQGPLKDQSGAVKVAAGSDLPLASLKGMNWYVQGVEGTIPK
|
c1[nH]c2c(n1)C(=O)NC(=N2)N
| 0.11
| 6.958607
|
Nc1nc2[nH]cnc2c(=O)[nH]1
| 0.290128
|
MGSSHHHHHHSSGLVPRGSHMQEPLKVAFVYAGPVSDAGYTYAHDQGRLAMEKNLGAKVKSSYVENVPEGADAERVIRKLAADGNKLIFTTSFGFMNPTERVAKAFPNVVFEHATGVKLAKNLGVYESRQYEGTYLQGVLAAKMTKTGVIGFVGSFPVPEVIRNINAYTLGAQSVNPKIKTKVIWVSTWYDPAKERQAAETLIAQGADVLTQNTNSPATLQVAQEKGKYAFGCDADMSKFAPKAHLTASISNWGDFYTKTAQAVMAGTWKSEEVHWGMAEGMVKMAPLNAAVPPDAAKLFEEKKAAMVSGKIKPFQGPLKDQSGAVKVAAGSDLPLASLKGMNWYVQGVEGTIPK
|
CCNc1nc(nc(n1)O)NC(C)C
| 2.2
| 5.657578
|
CCNc1nc(O)nc(NC(C)C)n1
| -0.543935
|
EFGMTYYRVVLIGEQGVGKSTLANIFAGVHDSMDSDCEVLGEDTYERTLMVDGESATIILLDMWENKGENEWLHDHCMQVGDAYLIVYSITDRASFEKASELRIQLRRARQTEDIPIILVGNKSDLVRCREVSVSEGRACAVVFDCKFIETSAAVQHNVKELFEGIVRQVRLRRDSKEKNERRLAYQKRKES
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 2.5
| 5.60206
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| -0.579526
|
CGPKRDPYAKAGKSEGKPDKLVVWENADDGVQLNNTKKWAGEFTKKTGIQVEVVPVALLKQQEKLTLDGPAGKGADLVTWPHDRLGEAVTKGLLQPIQVDNSVKNQFDDVAMKALTYGGKLYGLPKAIESVALIYNKKLMGQVPATYDELFQYAKANNKPDEQKYGVLFEANNFYYTYFLFAAKGAAVFKEQDGTLDPNEIGLNSPEAVQGMNEVQKWFTEARLPQSLKADTVNGLFKSGKVAAVINGPWAIKDYQAAGINVGVAPLPKIDGKDAQTFIGVKGWYLSAYSKYPKYATELMQFLTSKEALASRFKETGEIPPQKELLNDPMIKNNPVVNGFAKQASKGVPMPSIPEMGVVWEPINNAHTFVAQGKQTPEQALNDAVKIMKEKIQTMKQ
|
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)OC1C(O)C(O)C(C(CO)O1)O2
| 0.23
| 6.638272
|
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O
| 0.084768
|
ARMFEMFNLDWKSGGTMKIKGHISEDAESFAINLGCKSSDLALHFNPRFNESVIVCNSLCSDNWQQEQRDKHFNFYKGSTVKIIVEFLGDKFLVKLPDGHEVEFPNRHGYDKISYLNILGGFKVTSFKVE
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 166.666672
| 3.778151
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -1.748795
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
O(c1ccc(N(O)O)cc1)C1C(O)C(O)C(O)C(CO)O1
| 12.83697
| 4.891538
|
OCC1OC(Oc2ccc(N(O)O)cc2)C(O)C(O)C1O
| -1.035027
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
O=C1Oc2c(C(C)=C1)ccc(OC1C(O)C(O)C(O)C(CO)O1)c2
| 2.985075
| 5.525045
|
Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
| -0.628899
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
| 6,666.666504
| 2.176091
|
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
| -2.775842
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
O=C1Oc2c(C(C)=C1)ccc(OC1C(O)C(O)C(O)C(CO)O1)c2
| 77.519379
| 4.11059
|
Cc1cc(=O)oc2cc(OC3OC(CO)C(O)C(O)C3O)ccc12
| -1.535676
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
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
| 153.846161
| 3.812913
|
[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
| -1.72651
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
| 421.940918
| 3.374748
|
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
| -2.007408
|
MKDYKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQHHHHHH
|
[H]/N=C(N)/NCCC[C@@H](C(=O)O)N1[C@H](CCC1=O)C(=O)O
| 0.58
| 6.236572
|
[H]/N=C(\N)NCCC[C@@H](C(=O)O)N1C(=O)CC[C@@H]1C(=O)O
| -0.172754
|
MKDYKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQHHHHHH
|
[H]/N=C(/N)NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O
| 52
| 4.283997
|
[H]/N=C(/N)NCCC[C@H](N[C@H](C)C(=O)O)C(=O)O
| -1.424508
|
MKDYKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQHHHHHH
|
CC(C(=O)O)NC(Cc1c[nH]cn1)C(=O)O
| 84.400002
| 4.073658
|
CC(NC(Cc1c[nH]cn1)C(=O)O)C(=O)O
| -1.559352
|
MKDYKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQHHHHHH
|
C(C[C@@H](C(=O)O)NCC(=O)O)CN
| 23
| 4.638272
|
NCCC[C@H](NCC(=O)O)C(=O)O
| -1.19739
|
MKDYKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQHHHHHH
|
[H]/N=C(/N)NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O
| 68.900002
| 4.161781
|
[H]/N=C(/N)NCCC[C@H](N[C@H](C)C(=O)O)C(=O)O
| -1.502859
|
MKDYKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQHHHHHH
|
[H]/N=C(/N)NCCC[C@@H](C(=O)O)N[C@H](C)C(=O)O
| 9.9
| 5.004365
|
[H]/N=C(/N)NCCC[C@H](N[C@H](C)C(=O)O)C(=O)O
| -0.962696
|
MKDYKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQHHHHHH
|
[H]/N=C(/N)NCCC[C@@H](C(=O)O)N[C@H](CCC(=O)O)C(=O)O
| 3.7
| 5.431798
|
[H]/N=C(/N)NCCC[C@H](N[C@H](CCC(=O)O)C(=O)O)C(=O)O
| -0.688677
|
MKDYKSITIATEGSYAPYNFKDAGGKLIGFDIDLGNDLCKRMNIECKFVEQAWDGIIPSLTAGRYDAIMAAMGIQPAREKVIAFSRPYLLTPMTFLTTADSPLLKTQVAIENLPLDNITPEQKAELDKFTKIFEGVKFGVQAGTSHEAFMKQMMPSVQISTYDTIDNVVMDLKAGRIDASLASVSFLKPLTDKPDNKDLKMFGPRMTGGLFGKGVGVGIRKEDADLKALFDKAIDAAIADGTVQKLSQQWFGYDASPKQHHHHHH
|
C[C@H](C(=O)O)N[C@@H](CCCN)C(=O)O
| 4.4
| 5.356547
|
C[C@@H](N[C@@H](CCCN)C(=O)O)C(=O)O
| -0.736919
|
KCSLTGKWTNNLGSIMTIRAVNSRGEFTGTYLTAVADNPGNITLSPLLGIQHKRASQPTFGFTVHWNFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDISYDWKATRVGYNNFTRLS
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 1.45
| 5.838632
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| -0.427865
|
MSTPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKNVIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGGAKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTNLGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPDLVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVCWDHGKGYHDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNRAHGSQLGRSALPPA
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O)O)O)O
| 91.900002
| 4.036685
|
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O
| -1.583055
|
MSTPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKNVIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGGAKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTNLGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPDLVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVCWDHGKGYHDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNRAHGSQLGRSALPPA
|
O(C1C(O)C(O)C(O)OC1C)C1C(O)C(O)C(O)C(CO)O1
| 14.2
| 4.847712
|
CC1OC(O)C(O)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.063123
|
MSTPGAQQVLFRTGIAAVNSTNHLRVYFQDVYGSIRESLYEGSWANGTEKNVIGNAKLGSPVAATSKELKHIRVYTLTEGNTLQEFAYDSGTGWYNGGLGGAKFQVAPYSCIAAVFLAGTDALQLRIYAQKPDNTIQEYMWNGDGWKEGTNLGGALPGTGIGATSFRYTDYNGPSIRIWFQTDDLKLVQRAYDPHKGWYPDLVTIFDRAPPRTAIAATSFGAGNSSIYMRIYFVNSDNTIWQVCWDHGKGYHDKGTITPVIQGSEVAIISWGSFANNGPDLRLYFQNGTYISAVSEWVWNRAHGSQLGRSALPPA
|
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
| 11.5
| 4.939302
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1O
| -1.004406
|
ERCGEQGSNMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQAGGATCPNNHCCSQYGHCGFGAEYCGAGCQGGPCRADIKCGSQSGGKLCPNNLCCSQWGFCGLGSEFCGGGCQSGACSTDKPCGKDAGGRVCTNNYCCSKWGSCGIGPGYCGAGCQSGGCDA
|
O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(OC3C(O)C(O)C(O)OC3CO)OC(CO)C2O)(C(=O)[O-])CC1O)C
| 3,600
| 2.443697
|
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO
| -2.604285
|
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLGYCCGRKYEFSPQTLCCYGKQLCTIPRDAAYYSYQNRYHFCEKCFTEIQGENVTLGDDPSQPQTTISKDQFEKKKNDTLDPEPFVDCKECGRKMHQICVLHYDIIWPSGFVCDNCL
|
C[C@@H]1CC(=O)Nc2cccc(c2N1)c3ccc4c(c3)c(nn4C)c5cnn(c5)C
| 0.03
| 7.522879
|
C[C@@H]1CC(=O)Nc2cccc(-c3ccc4c(c3)c(-c3cnn(C)c3)nn4C)c2N1
| 0.65187
|
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLGYCCGRKYEFSPQTLCCYGKQLCTIPRDAAYYSYQNRYHFCEKCFTEIQGENVTLGDDPSQPQTTISKDQFEKKKNDTLDPEPFVDCKECGRKMHQICVLHYDIIWPSGFVCDNCL
|
C[C@@H]1CC(=O)Nc2cccc(c2N1)c3cccc(c3)OCc4ccccc4
| 0.11
| 6.958607
|
C[C@@H]1CC(=O)Nc2cccc(-c3cccc(OCc4ccccc4)c3)c2N1
| 0.290128
|
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE
|
O1N(C1C)C1C(OC(C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)O
| 102.774925
| 3.988113
|
CC1ON1C1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
| -1.614193
|
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE
|
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O
| 746.268677
| 3.127105
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
| -2.166167
|
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 515.463928
| 3.287802
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.063148
|
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 320
| 3.49485
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -1.930414
|
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 636.942688
| 3.1959
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.122065
|
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 636.942688
| 3.1959
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.122065
|
VETISFSFSEFEPGNDNLTLQGAALITQSGVLQLTKINQNGMPAWDSTGRTLYAKPVHIWDMTTGTVASFETRFSFSIEQPYTRPLPADGLVFFMGPTKSKPAQGYGYLGIFNNSKQDNSYQTLGVEFDTFSNPWDPPQVPHIGIDVNSIRSIKTQPFQLDNGQVANVVIKYDASSKILHAVLVYPSSGAIYTIAEIVDVKQVLPEWVDVGLSGATGAQRDAAETHDVYSWSFQASLPE
|
O(C1C(O)C(O)C(O)OC1CO)C1C(OC2C(O)C(O)C(O)C(C)O2)C(O)C(O)C(CO)O1
| 310
| 3.508638
|
CC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| -1.921574
|
DNWRYAHEEYEGDVQDVFAQAFKGYVEDNSDHTVQVYRFGELGESDDIMEQTQNGILQFVNQSPGFTGSLIPSAQIFFIPYLMPTDMDTVLEFFDESKAINEMFPKLYAEHGLELLKMYPEGEMVVTADEPITSPEDFDNKKIRTMTNPLLAETYKAFGATPTPLPWGEVYGGLQTGIIDGQENPIFWIESGGLYEVSPNLTFTSHGWFTTAMMANQDFYEGLSEEDQQLVQDAADAAYDHTIEHIKGLSEESLEKIKAASDEVTVTRLNDEQIQAFKERAPQVEEKFIEMTGEQGQELLDQFKADLKAVQSESEG
|
CC1=N[C@@H](CCN1)C(=O)O
| 0.19
| 6.721246
|
CC1=N[C@H](C(=O)O)CCN1
| 0.137961
|
DNWRYAHEEYEGDVQDVFAQAFKGYVEDNSDHTVQVYRFGELGESDDIMEQTQNGILQFVNQSPGFTGSLIPSAQIFFIPYLMPTDMDTVLEFFDESKAINEMFPKLYAEHGLELLKMYPEGEMVVTADEPITSPEDFDNKKIRTMTNPLLAETYKAFGATPTPLPWGEVYGGLQTGIIDGQENPIFWIESGGLYEVSPNLTFTSHGWFTTAMMANQDFYEGLSEEDQQLVQDAADAAYDHTIEHIKGLSEESLEKIKAASDEVTVTRLNDEQIQAFKERAPQVEEKFIEMTGEQGQELLDQFKADLKAVQSESEG
|
CC1=N[C@@H]([C@H](CN1)O)C(=O)O
| 3.8
| 5.420217
|
CC1=N[C@H](C(=O)O)[C@@H](O)CN1
| -0.696102
|
MLYHLFVNNQVKLQNDFKPESVAAIRSSAFNSKGGTTVFNFLSAGENILLHISIRPGENVIVFNSRLKNGAWGPEERIPYAEKFRPPNPSITVIDHGDRFQIRFDYGTSIYYNKRIKENAAAIAYNAENSLFSSPVTVDVHGLLPPLPPA
|
O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(CO)OCC1O)C
| 62.200001
| 4.20621
|
CC(=O)NC1C(OC2C(O)COC(CO)C2O)OC(CO)C(O)C1O
| -1.474376
|
MLYHLFVNNQVKLQNDFKPESVAAIRSSAFNSKGGTTVFNFLSAGENILLHISIRPGENVIVFNSRLKNGAWGPEERIPYAEKFRPPNPSITVIDHGDRFQIRFDYGTSIYYNKRIKENAAAIAYNAENSLFSSPVTVDVHGLLPPLPPA
|
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
| 4.5
| 5.346787
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C1O
| -0.743176
|
GSQSSERVVIGSKPFNEQYILANMIAILLEENGYKAEVKEGLGGTLVNYEALKRNDIQLYVEYTGTAYNVILRKQPPELWDQQYIFDEVKKGLLEADGVVVAAKLGFRDDYALAVRADWAEENGVEKISDLAEFADQLVFGSDPEFASRPDGLPQIKKVYGFEFKEVKQMEPTLMYEAIKNKQVDVIPAYTTDSRVDLFNLKILEDDKGALPPYDAIIIVNGNTAKDEKLISVLKLLEDRIDTDTMRALNYQYDVEKKDAREIAMSFLKEQGLVK
|
C[N+]1(CCC[C@H]1C(=O)O)C
| 0.05
| 7.30103
|
C[N+]1(C)CCC[C@H]1C(=O)O
| 0.509648
|
ERCGEQGSNMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQAGGATCTNNQCCSQYGYCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPNNLCCSQWGFCGLGSEFCGGGCQSGACSTDKPCGKDAGGRVCTNNYCCSKWGSCGIGPGYCGAGCQSGGCDG
|
O=C(NC1C(C(O)C(O)CO)OC(OC2C(O)C(OC3C(O)C(O)C(O)OC3CO)OC(CO)C2O)(C(=O)[O-])CC1O)C
| 740
| 3.130768
|
CC(=O)NC1C(O)CC(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)(C(=O)[O-])OC1C(O)C(O)CO
| -2.163819
|
MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
Cc1c(ccc(c1Cl)OCCN2CCN(CC2)C)c3c4c(ncnc4sc3c5ccc(o5)F)O[C@H](Cc6ccccc6OCc7ccnn7CC(F)(F)F)C(=O)O
| 0.00019
| 9.721247
|
Cc1c(-c2c(-c3ccc(F)o3)sc3ncnc(O[C@H](Cc4ccccc4OCc4ccnn4CC(F)(F)F)C(=O)O)c23)ccc(OCCN2CCN(C)CC2)c1Cl
| 2.061198
|
MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
C=Cc1ccc(c(c1)NS(=O)(=O)c2ccccc2)C(=O)O
| 14.1
| 4.850781
|
C=Cc1ccc(C(=O)O)c(NS(=O)(=O)c2ccccc2)c1
| -1.061155
|
MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
c1cc2c(cc1F)sc(c2Cl)C(=O)O
| 93
| 4.031517
|
O=C(O)c1sc2cc(F)ccc2c1Cl
| -1.586368
|
MKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIPALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYAAGKYDIKDVGVDNAGAKAGLTFLVDLIKNKHMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSAVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTGSELYRQSLEIISRYLREQATGAADTAPMGASGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHV
|
Cc1cc(cc(c1Cl)C)OCCCc2c3ccc(cc3[nH]c2C(=O)O)Cl
| 0.18
| 6.744728
|
Cc1cc(OCCCc2c(C(=O)O)[nH]c3cc(Cl)ccc23)cc(C)c1Cl
| 0.153014
|
GSHMASMTGGNNMGRGSSSKVYKMCDAFVGTWKLVSSENFDDYMKEVGVGFATRKVAGMAKPNMIISVNGDLVTIRSESTFKNTEISFKLGVEFDEITADDRKVKSIITLDGGALVQVQKWDGKSTTIKRKRDGDKLVVECVMKGVTSTRVYERA
|
Cc1c(c2c(c(c1O)C)CC[C@](O2)(C)COc3ccc(cc3)C[C@@H]4C(=O)NC(=O)S4)C
| 0.017
| 7.769551
|
Cc1c(C)c2c(c(C)c1O)CC[C@](C)(COc1ccc(C[C@H]3SC(=O)NC3=O)cc1)O2
| 0.810007
|
AEQKTLHIYNWSDYIAPDTVANFEKETGIKVVYDVFDSNEVLEGKLMAGSTGFDLVVPSASFLERQLTAGVFQPLDKSKLPEWKNLDPELLKLVAKHDPDNKFAMPYMWATTGIGYNVDKVKAVLGENAPVDSWDLILKPENLEKLKSCGVSFLDAPEEVFATVLNYLGKDPNSTKADDYTGPATDLLLKLRPNIRYFHSSQYINDLANGDICVAIGWAGDVWQASNRAKEAKNGVNVSFSIPKEGAMAFFDVFAMPADAKNKDEAYQFLNYLLRPDVVAHISDHVFYANANKAATPLVSAEVRENPGIYPPADVRAKLFTLKVQDPKIDRVRTRAWTKVKSGK
|
C(CCNCCCN)CN
| 6,400
| 2.19382
|
NCCCCNCCCN
| -2.764477
|
EDIKVAVVGAMSGPVAQYGDQEFTGAEQAVADINAKGGIKGNKLQIVKYDDACDPKQAVAVANKVVNDGIKYVIGHLCSSSTQPASDIYEDEGILMITPAATAPELTARGYQLILRTTGLDSDQGPTAAKYILEKVKPQRIAIVHDKQQYGEGLARAVQDGLKKGNANVVFFDGITAGEKDFSTLVARLKKENIDFVYYGGYHPEMGQILRQARAAGLKTQFMGPEGVANVSLSNIAGESAEGLLVTKPKNYDQVPANKPIVDAIKAKKQDPSGAFVWTTYAALQSLQAGLNQSDDPAEIAKYLKANSVDTVMGPLTWDEKGDLKGFEFGVFDWHANGTATDAK
|
CC[C@H](C)[C@@H](C(=O)O)N
| 0.9
| 6.045757
|
CC[C@H](C)[C@H](N)C(=O)O
| -0.295081
|
EDIKVAVVGAMSGPVAQYGDQEFTGAEQAVADINAKGGIKGNKLQIVKYDDACDPKQAVAVANKVVNDGIKYVIGHLCSSSTQPASDIYEDEGILMITPAATAPELTARGYQLILRTTGLDSDQGPTAAKYILEKVKPQRIAIVHDKQQYGEGLARAVQDGLKKGNANVVFFDGITAGEKDFSTLVARLKKENIDFVYYGGYHPEMGQILRQARAAGLKTQFMGPEGVANVSLSNIAGESAEGLLVTKPKNYDQVPANKPIVDAIKAKKQDPSGAFVWTTYAALQSLQAGLNQSDDPAEIAKYLKANSVDTVMGPLTWDEKGDLKGFEFGVFDWHANGTATDAK
|
CC(C)C[C@@H](C(=O)O)N
| 2.3
| 5.638272
|
CC(C)C[C@H](N)C(=O)O
| -0.556311
|
EDIKVAVVGAMSGPVAQYGDQEFTGAEQAVADINAKGGIKGNKLQIVKYDDACDPKQAVAVANKVVNDGIKYVIGHLCSSSTQPASDIYEDEGILMITPAATAPELTARGYQLILRTTGLDSDQGPTAAKYILEKVKPQRIAIVHDKQQYGEGLARAVQDGLKKGNANVVFFDGITAGEKDFSTLVARLKKENIDFVYYGGYHPEMGQILRQARAAGLKTQFMGPEGVANVSLSNIAGESAEGLLVTKPKNYDQVPANKPIVDAIKAKKQDPSGAFVWTTYAALQSLQAGLNQSDDPAEIAKYLKANSVDTVMGPLTWDEKGDLKGFEFGVFDWHANGTATDAK
|
CC(C)[C@@H](C(=O)O)N
| 4
| 5.39794
|
CC(C)[C@H](N)C(=O)O
| -0.710383
|
MSKIEEGKLVIWINGDKGYNGLAEVGKKFEKDTGIKVTVEHPDKLEEKFPQVAATGDGPDIIFWAHDRFGGYAQSGLLAEITPDKAFQDKLYPFTWDAVRYNGKLIAYPIAVEALSLIYNKDLLPNPPKTWEEIFALDKELKAKGKSALMFNLQEPYFTWPLIAADGGYAFKYENGKYDIKDVGVDNAGAKAGLTALVYLIAAKAMNADTDYSIAEAAFNKGETAMTINGPWAWSNIDTSKVNYGVTVLPTFKGQPSKPFVGVLSAGINAASPNKELAKEFLENYLLTDEGLEAVNKDKPLGAVALKSYEEELAKDPRIAATMENAQKGEIMPNIPQMSAFWYAVRTAVINAASGRQTVDEALKDAQTRITK
|
CC(=CCC/C(=C/CC/C(=C/CO[P@@](=O)(O)OP(=O)(O)O)/C)/C)C
| 6.1
| 5.21467
|
CC(C)=CCC/C(C)=C/CC/C(C)=C/CO[P@@](=O)(O)OP(=O)(O)O
| -0.827873
|
MKKEETTTGPKETTIFAMHLGKALDPNLPVFVKAEKDTNIKLVNVASQNQTDQIQAYNLMLTEGKLPDIVSYELSADLENLGIEGGLIPLEDLINQHAPNLKKFFEENPRYKKDAVAVDGHIYMIPNYYDYFNIKVSQGYFIRQDWLEKLGLKEPRTVDELYTTLKAFREKDPNGNGKKDEVPFFVRANNVRKVLTSLVDLFKASPIWYEENGMVKYGPAQKEFKHAIKELSKWYKEGLIDEEIFTRGLESRDYLLSNNLGGATDDWIASTSSYNRNLADKIPGFNLKLVLPYELNGNAKTRHARTTYLGGWGISKDAKDPVSLIKYFDYWYSVEGRRLWNFGIEGSEYTLVDGKPVFTDKVLKNPDGKTPLAVLREVGAQYRLGAFQDAQYELGWASESAKAGYKYYMDNDVVLDELPILKYTKEKSKEFVSIDTAMRAVVEEKAQQWILGSGDIDKEWDAYIKRLENLGLSKAEQIQNEAF
|
O=C(NC1C(OC2C(O)C(O)C=C(C(=O)[O-])O2)C(O)C(CO)OC1O)C
| 0.635
| 6.197226
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)[O-])=CC(O)C1O
| -0.197977
|
MKKEETTTGPKETTIFAMHLGKALDPNLPVFVKAEKDTNIKLVNVASQNQTDQIQAYNLMLTEGKLPDIVSYELSADLENLGIEGGLIPLEDLINQHAPNLKKFFEENPRYKKDAVAVDGHIYMIPNYYDYFNIKVSQGYFIRQDWLEKLGLKEPRTVDELYTTLKAFREKDPNGNGKKDEVPFFVRANNVRKVLTSLVDLFKASPIWYEENGMVKYGPAQKEFKHAIKELSKWYKEGLIDEEIFTRGLESRDYLLSNNLGGATDDWIASTSSYNRNLADKIPGFNLKLVLPYELNGNAKTRHARTTYLGGWGISKDAKDPVSLIKYFDYWYSVEGRRLWNFGIEGSEYTLVDGKPVFTDKVLKNPDGKTPLAVLREVGAQYRLGAFQDAQYELGWASESAKAGYKYYMDNDVVLDELPILKYTKEKSKEFVSIDTAMRAVVEEKAQQWILGSGDIDKEWDAYIKRLENLGLSKAEQIQNEAF
|
S(=O)(=O)(OCC1C(O)C(OC2C(O)C(O)C=C(C(=O)[O-])O2)C(NC(=O)C)C(O)O1)[O-]
| 2.76
| 5.559091
|
CC(=O)NC1C(O)OC(COS(=O)(=O)[O-])C(O)C1OC1OC(C(=O)[O-])=CC(O)C1O
| -0.607072
|
MKKEETTTGPKETTIFAMHLGKALDPNLPVFVKAEKDTNIKLVNVASQNQTDQIQAYNLMLTEGKLPDIVSYELSADLENLGIEGGLIPLEDLINQHAPNLKKFFEENPRYKKDAVAVDGHIYMIPNYYDYFNIKVSQGYFIRQDWLEKLGLKEPRTVDELYTTLKAFREKDPNGNGKKDEVPFFVRANNVRKVLTSLVDLFKASPIWYEENGMVKYGPAQKEFKHAIKELSKWYKEGLIDEEIFTRGLESRDYLLSNNLGGATDDWIASTSSYNRNLADKIPGFNLKLVLPYELNGNAKTRHARTTYLGGWGISKDAKDPVSLIKYFDYWYSVEGRRLWNFGIEGSEYTLVDGKPVFTDKVLKNPDGKTPLAVLREVGAQYRLGAFQDAQYELGWASESAKAGYKYYMDNDVVLDELPILKYTKEKSKEFVSIDTAMRAVVEEKAQQWILGSGDIDKEWDAYIKRLENLGLSKAEQIQNEAF
|
S(=O)(=O)(OC1C(OC2C(O)C(O)CC(C(=O)[O-])O2)C(NC(=O)C)C(O)OC1CO)[O-]
| 1.6
| 5.79588
|
CC(=O)NC1C(O)OC(CO)C(OS(=O)(=O)[O-])C1OC1OC(C(=O)[O-])CC(O)C1O
| -0.455272
|
NNCPLDWLPMNGLCYKIFNQLKTWEDAEMFCRKYKPGCHLASFHRYGESLEIAEYISDYHKGQENVWIGLRDKKKDFSWEWTDRSCTDYLTWDKNQPDHYQNKEFCVELVSLTGYRLWNDQVCESKDAFLCQCKF
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 80
| 4.09691
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -1.544446
|
MGSSHHHHHHSSGLVPRGSHMCGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
|
c1cc(cc(c1)F)c2cn(nn2)[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)S[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)n5cc(nn5)c6cccc(c6)F)O)CO)O
| 0.22
| 6.657578
|
OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
| 0.097144
|
MGSSHHHHHHSSGLVPRGSHMCGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDGGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 340
| 3.468521
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.947293
|
SSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN
|
O(C1C(O)C(O)C(O)OC1CO)C1C(OC2C(O)C(O)C(O)C(C)O2)C(O)C(O)C(CO)O1
| 0.25
| 6.60206
|
CC1OC(OC2C(OC3C(CO)OC(O)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| 0.061553
|
SSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGWTKGAYTATN
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 0.64
| 6.19382
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -0.200161
|
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
|
c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)c3cn(nn3)[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)n5cc(nn5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)n7cc(nn7)CO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO)CO)CO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
| 0.028
| 7.552842
|
OC[C@H]1O[C@@H](c2cn([C@@H]3[C@@H](CO)O[C@@H](n4cc([C@@H]5O[C@H](CO)[C@@H](n6cc(CO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)nn6)[C@H](O)[C@H]5O)nn4)[C@H](O)[C@H]3O)nn2)[C@H](O)[C@@H](O)[C@@H]1n1cc(CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
| 0.671079
|
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
|
O(c1c2c(n(C)c1)cccc2)C1C(O)C(O)C(O)C(CO)O1
| 19.4
| 4.712198
|
Cn1cc(OC2OC(CO)C(O)C(O)C2O)c2ccccc21
| -1.149997
|
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
|
c1cc(ccc1[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O
| 14.1
| 4.850781
|
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
| -1.061155
|
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
|
c1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)[C@H]3CO3)O)O)O
| 64
| 4.19382
|
O[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)O[C@H]([C@H]2CO2)[C@@H]1O
| -1.482319
|
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
|
O(c1cc2Oc3c(Nc2cc1)ccc(O)c3)C1C(O)C(O)C(O)C(CO)O1
| 9.1
| 5.040958
|
OCC1OC(Oc2ccc3c(c2)Oc2cc(O)ccc2N3)C(O)C(O)C1O
| -0.939236
|
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 29.411764
| 4.531479
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -1.265853
|
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 29.411764
| 4.531479
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -1.265853
|
AWKGEVLANNEAGQVTSIIYNPGDVITIVAAGWASYGPTQKWGPQGDREHPDQGLICHDAFCGALVMKIGNSGTIPVNTGLFRWVAPNNVQGAITLIYNDVPGTYGNNSGSFSVNIGKDQS
|
c1c(nnn1[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)c3cn(nn3)[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)n5cc(nn5)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)n7cc(nn7)CCCO[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O)O)CO)CO)CCCO[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O
| 0.13
| 6.886056
|
OC[C@H]1O[C@@H](c2cn([C@@H]3[C@@H](CO)O[C@@H](n4cc([C@@H]5O[C@H](CO)[C@@H](n6cc(CCCO[C@@H]7O[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)nn6)[C@H](O)[C@H]5O)nn4)[C@H](O)[C@H]3O)nn2)[C@H](O)[C@@H](O)[C@@H]1n1cc(CCCO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)nn1
| 0.243617
|
MEHICGTSRIAGFRFSLYPMTDDFISVIKSALAATDTSKVWTKTDHISTVLRGSIDHVFDAAKAIYLHAANSEQHIVMNGTFSIGCPGDTQGDTYLSKGDKRVNEDAVRGLKAEAPCQFALYPMNEPDYMGLIMEAVDIAKAQGTFVQGVHYASELDGDAHDVFSTLEAVFRMAEQQTNHITMTVNLSANSPSRKNRKQG
|
Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCO
| 10
| 5
|
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1
| -0.965494
|
AVSFIGSTENDVGPSLGSYSRTHAMDNLPFVYDTRNKIGYQNANVWHISKGFCVGLDGKVDLPVVGSLDGQSIYGLTEEVGLLIWMGDTKYSRGTAMSGNSWENVFSGWCVGANTASTQGLSVRVTPVILKRNSSARYSVQKTSIGSIRMRPYNGSSAGSVQTTVNFSLNPFTLNDT
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
| 1,180
| 2.928118
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -2.293734
|
MSNSITVRARGVNGQESVSLQVGGTTVQTWTLTTAMQDYTASTSLTGEIRVAFTNDATGRDVQVDYIVVNGQTRQAENQSVNTGVWANNQCGGSGNSEWLHCNGYISFGNVS
|
O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1
| 74.626869
| 4.127105
|
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
| -1.525089
|
GADYDLKFGMVAGPSSNEYKAVEFFAKEVKEKSNGKIDVAIFPSSQLGDDRVMIKQLKDGALDFTLGESARFQIYFPEAEVFALPYMIPNFETSKKALLDTKFGQGLLKKIDKELNVQVLSVAYNGTRQTTSNRAINSIEDMKGLKLRVPNAATNLAYAKYVGAAPTPMAFSEVYLALQTNSVDGQENPLPTIQAQKFYEVQKYLALTNHILNDQLYLISNDTLADLPEDLQKVVKDAAAKAAEYHTKLFVDGENSLVEFFKSQGVTVTQPDLKPFKAALTPYYDEYLKKNGEVGKMAIEEISNLAKL
|
CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O
| 0.0197
| 7.705534
|
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
| 0.768967
|
MASMTGGQQMGRGSAEAGITGTWSDQLGDTFIVTAGADGALTGTYENAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNSKNAHSATTWSGQYVGGADAKINTQWLLTSGTTNANAWKSTLVGHDTFTKVKPSAASHHHHHH
|
[H]/N=C/1N[C@H]2CS[C@H]([C@H]2N1)CCCCC(=O)NCCCCCC(=O)O
| 1.45
| 5.838632
|
[H]/N=C1/N[C@@H]2[C@H](CCCCC(=O)NCCCCCC(=O)O)SC[C@@H]2N1
| -0.427865
|
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
|
CN1[C@H]2CS[C@H]([C@H]2N(C1=O)C)CCCCC(=O)O
| 0.0025
| 8.60206
|
CN1C(=O)N(C)[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21
| 1.343711
|
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
|
C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)CO)O
| 117
| 3.931814
|
Nc1nc2c([nH]c(=O)n2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1
| -1.650285
|
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
|
C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)OC(=O)N3[C@H]4CS[C@@H]([C@H]4NC3=O)CCCCC(=O)O
| 66.666664
| 4.176091
|
C[C@@H](OC(=O)N1C(=O)N[C@@H]2[C@@H](CCCCC(=O)O)SC[C@@H]21)c1cc2c(cc1[N+](=O)[O-])OCO2
| -1.493684
|
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
|
C1[C@H]([C@@H](O[C@@H]1N2C3=NCNC(=C3NC2=O)N)CO)O
| 24
| 4.619789
|
NC1=c2[nH]c(=O)n([C@@H]3C[C@@H](O)[C@H](CO)O3)c2=NCN1
| -1.209239
|
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
|
CC(=O)N1[C@H]2CS[C@H]([C@H]2NC1=O)CCCCC(=O)O
| 5
| 5.30103
|
CC(=O)N1C(=O)N[C@@H]2[C@H](CCCCC(=O)O)SC[C@@H]21
| -0.77251
|
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
|
c1ccc(cc1)COC(=O)N2[C@H]3CS[C@H]([C@H]3NC2=O)CCCCC(=O)O
| 0.434783
| 6.361728
|
O=C(O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2C(=O)OCc1ccccc1
| -0.092519
|
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
|
c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC(=NC2=O)N
| 205
| 3.688246
|
Nc1nc(=O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1
| -1.806432
|
ARKCSLTGKWTNDLGSNMTIGAVNSRGEFTGTYITAVTATSNEIKESPLHGTQNTINKRTQPTFGFTVNWKFSESTTVFTGQCFIDRNGKEVLKTMWLLRSSVNDIGDDWKATRVGINIFTRL
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)C34C5=C6[Ru]5378913(C6=C74)C4C8=C9C1=C34)NC(=O)N2
| 1.87
| 5.728158
|
O=C1N[C@@H]2[C@H](CCCCC(=O)C34C5=C6C7=C3[Ru]6754389%10C4=C3C8C9=C4%10)SC[C@@H]2N1
| -0.498687
|
AIEVKLANMEAEINTLKSKLELTNKLHAFSMGKKSGKKFFVTNHERMPFSKVKALCSELRGTVAIPRNAEENKAIQEVAKTVAFLGITDEVTEGQFMYVTGGRLTYSNWKKDQPDDWYGHGLGGGEDCVHIVDNGLWNDISCQASHTAVCEFPA
|
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O
| 200
| 3.69897
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
| -1.799557
|
GSHMSASCGSGNFNKTAAKGVEFSAVAGDCIKYNKSSGTLQIGSWTGVASSYNITSGPQGITNTGNGWTTVANAANGDLYIKIVSASRSFNVKFDNW
|
O(C1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)CO)C1C(OC2C(OC(C(O)C2O)CO)O)OC(C(O)C1O)CO
| 232.558136
| 3.633468
|
OCC1OC(OC2C(OC3C(OC4C(OC5C(O)OC(CO)C(O)C5O)OC(CO)C(O)C4O)OC(CO)C(O)C3O)OC(CO)C(O)C2O)C(O)C(O)C1O
| -1.841548
|
MASMTGGQQMGRDEAGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAESRYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKPSAASIDAAKKAGVNNGNPLDAVQQ
|
c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)S(=O)(=O)NCCN
| 249,300
| 0.603278
|
NCCNS(=O)(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)cc1
| -3.78414
|
MDKTFINCVSRSPTGFSPALVMDGISYNASSQQVYNRLVEFKRGSTDIEPALAESWTVSDDGLTYTFNLRKGVKFHSNKEFTPSRDFNADDVVFSFQRQLDPNHPYHNVSKATYPYFKAMKFSTLLKSVEKVDMHTVKITLNRQDATFLASLGMDFISIYSAEYADKMLAAGKPETIDTTPIGTGPFLFAGYQVDQKSRYLAHKEYWKGKADIDRLIFEIVPDATARYAKLQAGACDLIDFPNAADLEKMKTDPKVNLHSQSGLNIAYIAFNTEKAPFDNVKVRQALNYAVDKNAIIDAVYRGAGVAAKNPLPPTIWGYNNEITGYEYSPEKAKQLLKEAGFENGFETDIWVQPVVRASNPNPRRMAELVQSDWEKVGVKSKLVSYEWGDYIKRTKAGELTAGTYGWSGDNGDPDNFLSPLFGSENVGNSNYARFKNPELDALLHKAVGLSDKAERAKIYEQAQVLLKEQAPWINVAHSINFAPTSKRVQDYKQSPFGYTYLYGTKLADKLAAALEHHHHHH
|
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
| 12.9
| 4.88941
|
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
| -1.036391
|
TRDQNGTWEMESNENFEGYMKALDIDFATRKIAVRLTQTKVIDQDGDNFKTKTTSTFRNYDVDFTVGVEFDEYTKSLDNRHVKALVTWEGDVLVCVQKGEKENRGWKQWIEGDKLYLELTCGDQVCRQVFKKK
|
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C
| 0.002
| 8.69897
|
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO
| 1.405838
|
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.