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
|
|---|---|---|---|---|---|
DTTPRRDAEYPPPELLEALKPLHDICLGKTGVTEEAIKKFSDEEIHEDEKLKCYMNCLFHEAKVVDDNGDVHLEKLHDSLPSSMHDIAMHMGKRCLYPEGETLCDKAFWLHKCWKQSDPKHYFLV
|
CCN(CC)C(=O)c1cccc(c1)C
| 31.299999
| 4.504456
|
CCN(CC)C(=O)c1cccc(C)c1
| -1.283177
|
MHHHHHHVDEENLYFQGGGRMSYNYVVTAQKPTAVNGCVTGHFTSAEDLNLLIAKNTRLEIYVVTAEGLRPVKEVGMYGKIAVMELFRPKGESKDLLFILTAKYNACILEYKQSGESIDIITRAHGNVQDRIGRPSETGIIGIIDPECRMIGLRLYDGLFKVIPLDRDNKELKAFNIRLEELHVIDVKFLYGCQAPTICFVYQDPQGRHVKTYEVSLREKEFNKGPWKQENVEAEASMVIAVPEPFGGAIIIGQESITYHNGDKYLAIAPPIIKQSTIVCHNRVDPNGSRYLLGDMEGRLFMLLLEKEEQMDGTVTLKDLRVELLGETSIAECLTYLDNGVVFVGSRLGDSQLVKLNVDSNEQGSYVVAMETFTNLGPIVDMCVVDLERQGQGQLVTCSGAFKEGSLRIIRNGIGGNGNSGEIQKLHIRTVPLYESPRKICYQEVSQCFGVLSSRIEVQDTSGGTTALRPSASTQALSSSVSSSKLFSSSTAPHETSFGEEVEVHNLLIIDQHTFEVLHAHQFLQNEYALSLVSCKLGKDPNTYFIVGTAMVYPEEAEPKQGRIVVFQYSDGKLQTVAEKEVKGAVYSMVEFNGKLLASINSTVRLYEWTTEKELRTECNHYNNIMALYLKTKGDFILVGDLMRSVLLLAYKPMEGNFEEIARDFNPNWMSAVEILDDDNFLGAENAFNLFVCQKDSAATTDEERQHLQEVGLFHLGEFVNVFCHGSLVMQNLGETSTPTQGSVLFGTVNGMIGLVTSLSESWYNLLLDMQNRLNKVIKSVGKIEHSFWRSFHTERKTEPATGFIDGDLIESFLDISRPKMQEVVANLQYDDGSGMKREATADDLIKVVEELTRIH
|
c1cc2c(c(c1)N)CN(C2=O)[C@H]3CCC(=O)NC3=O
| 0.242
| 6.616185
|
Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O
| 0.070608
|
SVVVISQALPVPTRIPGVADLVGFGNGGVYIIRNSLLIQVVKVINNFGYDAGGWRVEKHVRLLADTTGDNQPDVVGFGENGVWISTNNGNNTFVDPPKMVLANFAYAAGGWRVEKHIRFMADLRKTGRADIVGFGDGGIYISRNNGGGQFAPAQLALNNFGYAQGWRLDRHLRFLADVTGDGLLDVVGFGENQVYIARNSGNGTFQPAQAVVNNFCIGAGGWTISAHPRVVADLTGDRKADILGFGVAGVYTSLNNGNGTFGAVNLVLKDFGVNSGWRVEKHVRCVSSLTNKKVGDIIGFGDAGVYVALNNGNGTFGPVKRVIDNFGYNQGWRVDKHPRFVVDLTGDGCADIVGFGENSVWACMNKGDGTFGPIMQLIDDMTVSKGWTLQKTVRYAANLYL
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 110
| 3.958607
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.633109
|
MVEQIKDKLGRPIRDLRLSVTDRCNFRCDYCMPKEVFGDDFVFLPKNELLTFDEMARIAKVYAELGVKKIRITGGEPLMRRDLDVLIAKLNQIDGIEDIGLTTNGLLLKKHGQKLYDAGLRRINVSLDAIDDTLFQSINNRNIKATTILEQIDYATSIGLNVKVNVVIQKGINDDQIIPMLEYFKDKHIEIRFIEFMDVGNDNGWDFSKVVTKDEMLTMIEQHFEIDPVEPKYFGEVAKYYRHKDNGVQFGLITSVSQSFCSTCTRARLSSDGKFYGCLFATVDGFNVKAFIRSGVTDEELKEQFKALWQIRDDRYSDERTAQTVANRQRKKINMNYIGG
|
c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O)O)N=C(NC2=O)N
| 0.29
| 6.537602
|
Nc1nc2c(ncn2[C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
| 0.02023
|
MGSSHHHHHHSSGLVPRGSHMASMTGGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVPDTPVFSTAGVSKVYPQIL
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 10,000
| 2
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -2.888731
|
MGSSHHHHHHSSGLVPRGSHMASMTGGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVPDTPVFSTAGVSKVYPQIL
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 100,000
| 1
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -3.529809
|
MGSSHHHHHHSSGLVPRGSHMASMTGGQQGRIPFVLPLPDGVPTGASIVLEGTLTPSAVFFTLDLVTGPASLALHFNVRLPLEGEKHIVCNSREGSSNWGEEVRPQEFPFEREKPFVLVIVIQSDTYQITVNGKPLVDFPQRLQGITRASLSGDLVFTRLTMYPPGDPRPTTLLPPPAAPLDVIPDAYVLNLPTGLTPRTLLTVTGTPTPLAEFFIVNLVYDLHYDSKNVALHFNVGFTSDSKGHIACNARMNGTWGSEITVSDFPFQRGKPFTLQILTREADFQVLVDKQPLTQFQYRLKELDQIKYVHMFGHVVQTHLEHQVPDTPVFSTAGVSKVYPQIL
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 200
| 3.69897
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.799557
|
GSSHHHHHHSSGLVPRGSHMSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
|
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
| 38
| 4.420217
|
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
| -1.337181
|
GSSHHHHHHSSGLVPRGSHMSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
|
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)O)O)CO)O
| 87
| 4.060481
|
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](O)[C@H]1O
| -1.5678
|
GSSHHHHHHSSGLVPRGSHMSNVPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 270
| 3.568636
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.883111
|
ERLCHPCPWEWTFFQGNCYFMSNSQRNWHDSITACKEVGAQLVVIKSAEEQNFLQLQSSRSNRFTWMGLSDLNQEGTWQWVDGSPLLPSFKQYWNRGEPNNVGEEDCAEFSGNGWNDDKCNLAKFWICKKSAASCSRDEEQFLSPAPATPNPPPA
|
c1cc(ccc1CNC(=O)[C@H]2C[C@@H]([C@H](C[C@@H]2C(=O)NCc3ccc(cc3)CO)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)n5cc(nn5)C[NH3+])OCCCl)CO
| 52
| 4.283997
|
[NH3+]Cc1cn([C@@H]2[C@@H](O[C@H]3C[C@H](C(=O)NCc4ccc(CO)cc4)[C@@H](C(=O)NCc4ccc(CO)cc4)C[C@@H]3OCCCl)O[C@H](CO)[C@@H](O)[C@@H]2O)nn1
| -1.424508
|
MAPFEIPDRYKKPAKMLHEICIAESGASEEQLRTCLDGTVPTAPAAKCYIHCLFDKIDVVDEATGRILLDRLLYIIPDDVKAAVDHLTRECSHIVTPDKCETAYETVKCYFNAHDEVIKFCHLLVLE
|
CC(C)c1ccc(cc1)/N=N/c2ccc(cc2)O
| 0.12
| 6.920819
|
CC(C)c1ccc(/N=N/c2ccc(O)cc2)cc1
| 0.265902
|
GIDPFTSENPNATLNPSKENISVKEQKRFGGVLVFARGADGSSMDPALVTDGESYVATGNIYDTLVQFKYGTTEIEPALATSWDISPDGLVYTFHLRKGVYFHQTKYWNKKVEFSAKDVLFSFERQMDKAKRYYSPGAKSYKYWEGMGMSHIIKSIEALDDYTIRFTLNGPEAPFLANLGMDFLSILSKDYADYLEQNNKKDELAKKPVGTGPFKFFLWNKDEKIILLKNQDYWGPKAYLDKVVVRTIPNSSTRALALRTGEIMLMTGPNLNEVEQLEKLPNIVVDKSAGLLASWLSLNTQKKYFNNPLVRLAINHAINVDDYIKVIYEGFAQKMVNPFPPTIWGYNYNIKPYEYDLKKAKELLKQAGYPNGFKTTIFTTSTRNPKGAVFIQASLAKIGIDVKIEVYEWGAYLKRTGLGEHEMAFAGWMADIADPDNFLYTLWSKQAASAIPTQNGSFYKSDAFSDLLIKAKRVSDQKEREALYLKAQEIIHKDAPYVPLAYPYSVVPHLSKVKGYKTTGVSVNRFFKVYLEK
|
O=C([O-])C(NC(=O)C(NC(=O)C(NC(=O)C([N+])CO)C(O)C)CO)C
| 7.06
| 5.151196
|
CC(NC(=O)C(CO)NC(=O)C(NC(=O)C([N+])CO)C(C)O)C(=O)[O-]
| -0.868566
|
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
|
c1cc(c(c(c1)O)O)C(=O)NCCCCCNC(=O)c2cccc(c2O)O
| 0.01
| 8
|
O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
| 0.957743
|
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
|
c1cc(c(c(c1)O)O)C(=O)N[C@@H](CO)C(=O)OC[C@@H](C(=O)O)NC(=O)c2cccc(c2O)O
| 0.0101
| 7.995678
|
O=C(N[C@@H](COC(=O)[C@H](CO)NC(=O)c1cccc(O)c1O)C(=O)O)c1cccc(O)c1O
| 0.954972
|
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
|
c1cc(c(c(c1)O)O)C(=O)NCCCCCNC(=O)c2cccc(c2O)O
| 0.022
| 7.657578
|
O=C(NCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
| 0.738223
|
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
|
c1cc(c(c(c1)O)O)C(=O)NCCCCCCCCNC(=O)c2cccc(c2O)O
| 0.058
| 7.236572
|
O=C(NCCCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
| 0.468325
|
AMLPISMSDEGDSFLVKDSLGENKIPKNPSKVVILDLGILDTFDALKLNDKVVGVPAKNLPKYLQQFKNKPSVGGVQQVDFEAINALKPDLIIISGRQSKFYDKLKEIAPTLFVGLDNANFLSSFENNVLSVAKLYGLEKEALEKISDIKNEIEKAKSIVDEDKKALIILTNSNKISAFGPQSRFGIIHDVLGINAVDENIKVGTHGKSINSEFILEKNPDYIFVVDRNVILGNKERAQGILDNALVAKTKAAQNKKIIYLDPEYWYLASGNGLESLKTMILEIKNAVK
|
c1cc(c(c(c1)O)O)C(=O)NCCCCCCNC(=O)c2cccc(c2O)O
| 0.033
| 7.481486
|
O=C(NCCCCCCNC(=O)c1cccc(O)c1O)c1cccc(O)c1O
| 0.625334
|
TSNVITQDLPIPVASRGFADIVGFGLDGVVIGRNAVNLQPFLAVKNFAQNAGGWLTTKHVRLIADTTGTGKGDIVGFGNAGVYVSVNNGKNTFADPPKMVIANFGYDAGGWRVEKHLRYLADIRKTGRADIIGFGEKGVLVSRNNGGLNFGPATLVLKDFGYDAGGWRLDRHLRFLADVTGNGHLDIVGFGDKHVFISRNNGDGTFAPAKSVIDNFCIDAGGWKIGDHPRFVADLTGDGTADIIGCGKAGCWVALNNGGGVFGQVKLVINDFGTDKGWQAAKHPRFIADLTGNGRGDVVGFGNAGVYVALNNGDGTFQSAKLVLKDFGVQQGWTVSKHRRFVVDLTGDGCADIIGFGEKETLVSYNDGKGNFGPVKALTNDFSFSGGKWAPETTVCWMANLDSSRH
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O
| 28.309999
| 4.54806
|
CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -1.255223
|
TSNVITQDLPIPVASRGFADIVGFGLDGVVIGRNAVNLQPFLAVKNFAQNAGGWLTTKHVRLIADTTGTGKGDIVGFGNAGVYVSVNNGKNTFADPPKMVIANFGYDAGGWRVEKHLRYLADIRKTGRADIIGFGEKGVLVSRNNGGLNFGPATLVLKDFGYDAGGWRLDRHLRFLADVTGNGHLDIVGFGDKHVFISRNNGDGTFAPAKSVIDNFCIDAGGWKIGDHPRFVADLTGDGTADIIGCGKAGCWVALNNGGGVFGQVKLVINDFGTDKGWQAAKHPRFIADLTGNGRGDVVGFGNAGVYVALNNGDGTFQSAKLVLKDFGVQQGWTVSKHRRFVVDLTGDGCADIIGFGEKETLVSYNDGKGNFGPVKALTNDFSFSGGKWAPETTVCWMANLDSSRH
|
O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(NC(=O)C)C(O)OC2CO)OC(CO)C1O)C
| 41.650002
| 4.380385
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(CO)C(O)C(OC3OC(CO)C(O)C(O)C3NC(C)=O)C2O)C1O
| -1.362716
|
VGGESMLRGVYQDKFYQGTYPQNKNDNWLARATLIGKGGWSNFKFLFLSPGGELYGVLNDKIYKGTPPTHDNDNWMGRAKKIGNGGWNQFQFLFFDPNGYLYAVSKDKLYKASPPQSDTDNWIARATEVGSGGWSGFKFLFFHPNGYLYAVHGQQFYKALPPVSNQDNWLARATKIGQGGWDTFKFLFFSSVGTLFGVQGGKFYEDYPPSYAYDNWLARAKLIGNGGWDDFRFLFF
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
| 51.279999
| 4.290052
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -1.420627
|
MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSS
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 0.33
| 6.481486
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -0.015744
|
MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSS
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 3.1
| 5.508638
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -0.639417
|
MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSS
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 76.92308
| 4.113944
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -1.533526
|
MMLSLNNLQNIIYNPVIPFVGTIPDQLDPGTLIVIRGHVPSDADRFQVDLQNGSSVKPRADVAFHFNPRFKRAGCIVCNTLINEKWGREEITYDTPFKREKSFEIVIMVLKDKFQVAVNGKHTLLYGHRIGPEKIDTLGIYGKVNIHSIGFSFSS
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 2.1
| 5.677781
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -0.530983
|
MGNLTGNSKKAADSGDKPVIKMYQIGDKPDNLDELLANANKIIEEKVGAKLDIQYLGWGDYGKKMSVITSSGENYDIAFADNYIVNAQKGAYADLTELYKKEGKDLYKALDPAYIKGNTVNGKIYAVPVAANVASSQNFAFNGTLLAKYGIDISGVTSYETLEPVLKQIKEKAPDVVPFAIGKVFIPSDNFDYPVANGLPFVIDLEGDTTKVVNRYEVPRFKEHLKTLHKFYEAGYIPKDVATSDTSFDLQQDTWFVREETVGPADYGNSLLSRVANKDIQIKPITNFIKKNQTTQVANFVISNNSKNKEKSMEILNLLNTNPELLNGLVYGPEGKNWEKIEGKENRVRVLDGYKGNTHMGGWNTGNNWILYINENVTDQQIENSKKELAEAKESPALGFIFNTDNVKSEISAIANTMQQFDTAINTGTVDPDKAIPELMEKLKSEGAYEKVLNEMQKQYDEFLKNKKLEHHHHHH
|
O=C(NC1C(O)C(OC2C(O)C(OC3C(O)C(O)C(O)C(CO)O3)C(O)C(COC3C(O)C(OC4C(O)C(O)C(O)C(CO)O4)C(O)C(OC4C(O)C(O)C(O)C(CO)O4)O3)O2)C(CO)OC1O)C
| 0.962
| 6.016825
|
CC(=O)NC1C(O)OC(CO)C(OC2OC(COC3OC(OC4OC(CO)C(O)C(O)C4O)C(O)C(OC4OC(CO)C(O)C(O)C4O)C3O)C(O)C(OC3OC(CO)C(O)C(O)C3O)C2O)C1O
| -0.313629
|
MGHHHHHHMTKIKWLGAFALVFVMLLGGCSLPGLGGASDDTIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGGDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYGFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKGFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILKDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVDGKLKEPSVVAKEFLEKHHYFD
|
C[N+](C)(C)CCO
| 28
| 4.552842
|
C[N+](C)(C)CCO
| -1.252157
|
MGHHHHHHMTKIKWLGAFALVFVMLLGGCSLPGLGGASDDTIKIGAQSMTESEIVANMIAQLIEHDTDLNTALVKNLGSNYVQHQAMLGGDIDISATRYSGTDLTSTLGKEAEKDPKKALNIVQNEFQKRFSYKWFDSYGFDNTYAFTVTKKFAEKEHINTVSDLKKNASQYKLGVDNAWLKRKGDGYKGFVSTYGFEFGTTYPMQIGLVYDAVKNGKMDAVLAYSTDGRIKAYDLKILKDDKRFFPPYDCSPVIPEKVLKEHPELEGVINKLIGQIDTETMQELNYEVDGKLKEPSVVAKEFLEKHHYFD
|
CC1=N[C@@H](CCN1)C(=O)O
| 1,500
| 2.823909
|
CC1=N[C@H](C(=O)O)CCN1
| -2.36054
|
ERCGEQGSGMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQAGGKTCPNNHCCSQYGHCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPNNLCCSQWGYCGLGSEFCGEGCQNGACSTDKPCGKDAGGRVCTNNYCCSKWGSCGIGPGYCGAGCQSGGCDGVFAEAIATNSTLLAE
|
O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(NC(=O)C)COC1CO)C
| 140.845078
| 3.851258
|
CC(=O)NC1COC(CO)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O
| -1.701928
|
ERCGEQGSGMECPNNLCCSQYGYCGMGGDYCGKGCQNGACWTSKRCGSQAGGKTCPNNHCCSQYGHCGFGAEYCGAGCQGGPCRADIKCGSQAGGKLCPNNLCCSQWGYCGLGSEFCGEGCQNGACSTDKPCGKDAGGRVCTNNYCCSKWGSCGIGPGYCGAGCQSGGCDGVFAEAIATNSTLLAE
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 113.63636
| 3.944483
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.642164
|
GSHMASEKVAVETSVYLSELEWKSASTGYGEIQKDASCDGNTITLKGENGEKVSYDKGIGTHAHSEIVYSLEGLDYYDYFETFVGVDQEMAGTVASISFEVYLDNEKVFDSGLMTGDTTQKHVKVPIAGKNTLKLVVKDGGDSIGSDHGSFGDAKLT
|
CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
| 2,083.333252
| 2.681241
|
CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
| -2.452001
|
GSCPKDWKPFVSHCYFILNDSKASWNESEEKCSHMGAHLVVIHSQAEQDFITSNLNTSAGYFIGLLDAGQRQWRWIDQTPYNKSATFWHKGEPNQDWERCVIINHKTTGWGWNDIPCKDEHNSVCQVKK
|
O=C(NC1C(O)C(O)C(CO)OC1OC1C(O)C(O)C(CO)OC1OCC1C(OC2C(NC(=O)C)C(O)C(O)C(CO)O2)C(OC2C(OC3C(NC(=O)C)C(O)C(O)C(CO)O3)C(O)C(O)C(CO)O2)C(O)C(OC)O1)C
| 23
| 4.638272
|
COC1OC(COC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C(OC2OC(CO)C(O)C(O)C2OC2OC(CO)C(O)C(O)C2NC(C)=O)C1O
| -1.19739
|
DVYHDGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSVKVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLSTDNKNYIIGYFCSYDEDKKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVNNSNWSHPQFEK
|
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O
| 0.002
| 8.69897
|
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
| 1.405838
|
DVYHDGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSVKVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLSTDNKNYIIGYFCSYDEDKKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVNNSNWSHPQFEK
|
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
| 0.0302
| 7.519993
|
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2C[C@@H](O)[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
| 0.65002
|
DVYHDGACPEVKPVDNFDWSQYHGKWWQVAAYPDHITKYGKCGWAEYTPEGKSVKVSRYSVIHGKEYFSEGTAYPVGDSKIGKIYHSYTIGGVTQEGVFNVLSTDNKNYIIGYFCSYDEDKKGHMDLVWVLSRSMVLTGEAKTAVENYLIGSPVVDSQKLVYSDFSEAACKVNNSNWSHPQFEK
|
c1ccc(c(c1)C2=C3C=CC(=O)C=C3Oc4c2ccc(c4)O)C(=O)O
| 0.0352
| 7.453457
|
O=C(O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
| 0.607366
|
SCVRDNSLVRDISQMPQSSYGIEGLSHITVAGALNHGMKEVEVWLQTISPGQRTPIHRHSCEEVFTVLKGKGTLLMGSSSLKYPGQPQEIPFFQNTTFSIPVNDPHQVWNSDEHEDLQVLVIISRPPAKIFLYDDWSMPHTAAVLKFPFVWDEDCFEAAKEQL
|
c1ccc2c(c1)cccc2CC(=O)O
| 0.15
| 6.823909
|
O=C(O)Cc1cccc2ccccc12
| 0.203776
|
MRGSHHHHHHTDPAYVPAPGYQPTYNPTLPYKRPIPGGLSVGMSVYIQGMAKENMRRFHVNFAVGQDDGADVAFHFNPRFDGWDKVVFNTMQSGQWGKEEKKKSMPFQKGKHFELVFMVMPEHYKVVVNGNSFYEYGHRLPVQMVTHLQVDGDLELQSINFLGG
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 600
| 3.221849
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -2.105429
|
AIPQKIRIGTDPTYAPFESKNAQGELVGFDIDLAKELCKRINTQCTFVENPLDALIPSLKAKKIDAIMSSLSITEKRQQEIAFTDKLYAADSRLVVAKNSDIQPTVASLKGKRVGVLQGTTQETFGNEHWAPKGIEIVSYQGQDNIYSDLTAGRIDAAFQDEVAASEGFLKQPVGKDYKFGGPAVKDEKLFGVGTGMGLRKEDNELREALNKAFAEMRADGTYEKLAKKYFDFDVYGG
|
c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
| 0.064
| 7.19382
|
N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O
| 0.440918
|
AIPQKIRIGTDPTYAPFESKNAQGELVGFDIDLAKELCKRINTQCTFVENPLDALIPSLKAKKIDAIMSSLSITEKRQQEIAFTDKLYAADSRLVVAKNSDIQPTVASLKGKRVGVLQGTTQETFGNEHWAPKGIEIVSYQGQDNIYSDLTAGRIDAAFQDEVAASEGFLKQPVGKDYKFGGPAVKDEKLFGVGTGMGLRKEDNELREALNKAFAEMRADGTYEKLAKKYFDFDVYGG
|
c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N
| 0.03
| 7.522879
|
N[C@@H](Cc1c[nH]c[nH+]1)C(=O)O
| 0.65187
|
HHHHHHMATETNYPVPYRSKLTEPFEPGQTLIIKGKTAEDSVRFTINLHNTSADFSGNDVPLHISVRFDEGKIVFNTFSKGEWGKEERKSNPYKKGDDIDIRIRAHDSKFSISVDQKEVKEYEHRVPLSSVTHFSVDGDILITYIHWGGKYYPVPYESGLAGDGLAPGKSLLIFATPEKKGKRFHINLLKKNGDIALHFNPRFDEKAIVRNSLISGEWGNEEREGKNPLEKGIGCDLEFRNEEYAFQIYVDGERFATYAHRLDPHDINGLQIGGDVEVTGIQMV
|
O=C(NC1C(OC2C(O)C(O)C(O)C(CO)O2)C(O)C(CO)OC1OC1C(O)C(OC2C(O)C(O)C(O)OC2CO)OC(CO)C1O)C
| 24
| 4.619789
|
CC(=O)NC1C(OC2C(O)C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C2O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.209239
|
HHHHHHMATETNYPVPYRSKLTEPFEPGQTLIIKGKTAEDSVRFTINLHNTSADFSGNDVPLHISVRFDEGKIVFNTFSKGEWGKEERKSNPYKKGDDIDIRIRAHDSKFSISVDQKEVKEYEHRVPLSSVTHFSVDGDILITYIHWGGKYYPVPYESGLAGDGLAPGKSLLIFATPEKKGKRFHINLLKKNGDIALHFNPRFDEKAIVRNSLISGEWGNEEREGKNPLEKGIGCDLEFRNEEYAFQIYVDGERFATYAHRLDPHDINGLQIGGDVEVTGIQMV
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 111
| 3.954677
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -1.635628
|
HHHHHHMATETNYPVPYRSKLTEPFEPGQTLIIKGKTAEDSVRFTINLHNTSADFSGNDVPLHISVRFDEGKIVFNTFSKGEWGKEERKSNPYKKGDDIDIRIRAHDSKFSISVDQKEVKEYEHRVPLSSVTHFSVDGDILITYIHWGGKYYPVPYESGLAGDGLAPGKSLLIFATPEKKGKRFHINLLKKNGDIALHFNPRFDEKAIVRNSLISGEWGNEEREGKNPLEKGIGCDLEFRNEEYAFQIYVDGERFATYAHRLDPHDINGLQIGGDVEVTGIQMV
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 78
| 4.107905
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.537397
|
HHHHHHMATETNYPVPYRSKLTEPFEPGQTLIIKGKTAEDSVRFTINLHNTSADFSGNDVPLHISVRFDEGKIVFNTFSKGEWGKEERKSNPYKKGDDIDIRIRAHDSKFSISVDQKEVKEYEHRVPLSSVTHFSVDGDILITYIHWGGKYYPVPYESGLAGDGLAPGKSLLIFATPEKKGKRFHINLLKKNGDIALHFNPRFDEKAIVRNSLISGEWGNEEREGKNPLEKGIGCDLEFRNEEYAFQIYVDGERFATYAHRLDPHDINGLQIGGDVEVTGIQMV
|
O=C(NC1C(OC(C(O)C1OC1OC(C(O)C(O)C1O)CO)CO)O)C
| 54
| 4.267606
|
CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(CO)C(O)C(O)C1O
| -1.435016
|
MGDTLTAGQKLERGGSLQSGNGAYTLTLQDDGNLVLYARDKAVWSTGTNGQDVVRAEVQTDGNFVLYTAEKPVWHTDTKGKKEVKLVLQDDRNLVLYAKDGPAWSLEHHHHHH
|
C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O
| 30,769.230469
| 1.511883
|
OC[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -3.201652
|
ASGLVASNLNLKPGECLRVRGEVAPDAKSFVLNLGKDSNNLCLHFNPRFNAHGDANTIVCNSKDDGAWGTEQREAVFPFQPGSVAEVCITFDQANLTVKLPDGYEFKFPNRLNLEAINYMAADGDFKIKCVAFD
|
O1N(C1C)C1C(OC(C(OC2OC(C(O)C(O)C2O)CO)C1O)CO)O
| 99.009903
| 4.004322
|
CC1ON1C1C(O)OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C1O
| -1.603802
|
MGSSHHHHHHSSGLVPRGSHMDVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESGSVTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSNYSTLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALALGTPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEVDMIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFLKEMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQYSVDPNFWAKHAKWASEAYDNVRLSRHHHHHH
|
C(CC(=O)N)[C@@H](C(=O)O)NC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
| 0.0198
| 7.703335
|
NC(=O)CC[C@H](NC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
| 0.767557
|
MGSSHHHHHHSSGLVPRGSHMDVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESGSVTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSNYSTLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALALGTPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEVDMIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFLKEMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQYSVDPNFWAKHAKWASEAYDNVRLSRHHHHHH
|
C(CC(=O)N)[C@@H](C(=O)O)NC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
| 0.0794
| 7.10018
|
NC(=O)CC[C@H](NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)O
| 0.380887
|
MGSSHHHHHHSSGLVPRGSHMDVVIASSGGGWQEAQDKALWAPAAKALNITYTQDTFQNWAEARAQVESGSVTWDIIQIGIADEPQAKAAGVLEKLDPDIVNKADFPPGSVTDSFVANSNYSTLIAWNKKTYGDNGPKSMADFFDVKKFPGKRALWNQPIGMIEAAALALGTPRDKVYEFLSTEEGRKAAIAKLTELAPSVSVWWESGAQAAQLIKDGEVDMIITWGGRVQGAINDGANFAYTFNDAQLGTDGYAIVKGAPHRDAAMRFLKEMSKAEYQKDLPNSFATAPANMKAYDLAKYTPEKMATMASAPENVAVQYSVDPNFWAKHAKWASEAYDNVRLSRHHHHHH
|
C1[C@H]([C@H]([C@@H]([C@](O1)(CN[C@@H](CCC(=O)N)C(=O)O)O)O)O)O
| 0.099
| 7.004365
|
NC(=O)CC[C@H](NC[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O)C(=O)O
| 0.319462
|
SINNGTFDEPIVNDQANNPDEWFIWQAGDYGISGARVSDYGVRDGYAYITIADPGTDTWHIQFNQWIGLYRGKTYTISFKAKADTPRPINVKILQNHDPWTNYFAQTVNLTADWQTFTFTYTHPDDADEVVQISFELGEGTATTIYFDDVTVSPQ
|
O(C1OC(C(O)C(OC2OC(C(O)C(OC3OC(C(O)C(O)C3O)CO)C2O)CO)C1O)CO)C1C(O)C(OC2C(O)C(OC3C(O)C(OC(C3O)CO)O)OC(C2O)CO)OC(C1O)CO
| 0.53
| 6.275724
|
OCC1OC(OC2C(O)C(CO)OC(OC3C(O)C(CO)OC(OC4C(O)C(CO)OC(OC5C(O)C(CO)OC(OC6C(O)C(O)OC(CO)C6O)C5O)C4O)C3O)C2O)C(O)C(O)C1O
| -0.147654
|
AFDGTWKVDRNENYEKFMEKMGINVVKRKLGAHDNLKLTITQEGNKFTVKESSNFRNIDVVFELGVDFAYSLADGTELTGTWTMEGNKLVGKFKRVDNGKELIAVREISGNELIQTYTYEGVEAKRIFKKE
|
CCCCCCCCCCCCCCCC(=O)O
| 3.6
| 5.443697
|
CCCCCCCCCCCCCCCC(=O)O
| -0.681049
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 819.672119
| 3.08636
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.192288
|
PCLTGPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQRRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRTDLVDFEDNYQFAKYRSFKVADEAEKYNLVLGAFVEGSAGDSLTFHNNQSFSTKDQDNDLNTGNCAVMFQGAWWYKNCHTSNLNGRYLRGTHGSFANGINWKSGKGYNYSYKVSEMKVRPA
|
C[N+](C)(C)CCOP(=O)(O)O
| 3,700
| 2.431798
|
C[N+](C)(C)CCOP(=O)(O)O
| -2.611914
|
SGPIDFWSSHPGQSSAAERELIGRFQDRFPTLSVKLIDAGKDYDEVAQKFNAALIGTDVPDVVLLDDRWWFHFALSGVLTALDDLFGQVGVDTTDYVDSLLADYEFNGRHYAVPYARSTPLFYYNKAAWQQAGLPDRGPQSWSEFDEWGPELQRVVGAGRSAHGWANADLISWTFQGPNWAFGGAYSDKWTLTLTEPATIAAGNFYRNSIHGKGYAAVANDIANEFATGILASAVASTGSLAGITASARFDFGAAPLPTGPDAAPACPTGGAGLAIPAKLSEERKVNALKFIAFVTNPTNTAYFSQQTGYLPVRKSAVDDASERHYLADNPRARVALDQLPHTRTQDYARVFLPGGDRIISAGLESIGLRGADVTKTFTNIQKRLQVILDRQIM
|
C[N+](C)(C)CCO[P@](=O)(O)OC[C@@H](CO)O
| 3.6
| 5.443697
|
C[N+](C)(C)CCO[P@](=O)(O)OC[C@H](O)CO
| -0.681049
|
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD
|
CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
| 5,700
| 2.244125
|
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
| -2.732227
|
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD
|
C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC)O)O)O
| 8,800
| 2.055517
|
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -2.85314
|
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD
|
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O
| 14,400
| 1.841637
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O
| -2.990253
|
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 114,000
| 0.943095
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -3.56629
|
KKYFMSSVRRMPLNRAKALCSELQGTVATPRNAEENRAIQNVAKDVAFLGITDQRTENVFEDLTGNRVRYTNWNEGEPNNVGSGENCVVLLTNGKWNDVPCSDSFLVVCEFSD
|
C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC)O)O)O
| 21,700
| 1.66354
|
CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
| -3.104428
|
PGMAVAPTAREENVYMAKLAEQAERYEEMVEFMEKVSNSLGSEELTVEERNLLSVAYKNVIGARRASWRIISSIEQKEESRGNEEHVNSIREYRSKIENELSKICDGILKLLDAKLIPSAASGDSKVFYLKMKGDYHRYLAEFKTGAERKEAAESTLTAYKAAQDIATTELAPTHPIRLGLALNFSVFYYEILNSPDRACNLAKQAFDEAIAELDTLGEESYKDSTLIMQLLRDNLTLWTSDMQDDGADEIKEDPKPDEAKN
|
C[C@@H]1[C@@H]2CC[C@@](/C2=C/[C@]3(CCC(=C3[C@H]([C@@H]1O)O[C@@H]4[C@@H]([C@@H]5[C@]6([C@@H](O4)COC)O[C@H](O5)C(O6)(C)CCOC=O)O)C(C)C)C)(COC)O
| 2.5
| 5.60206
|
COC[C@@H]1O[C@H](O[C@@H]2C3=C(C(C)C)CC[C@]3(C)/C=C3\[C@@H](CC[C@]3(O)COC)[C@@H](C)[C@H]2O)[C@H](O)[C@H]2O[C@H]3O[C@@]12OC3(C)CCOC=O
| -0.579526
|
MKKGHHHHHHLVPRGSRKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CC(=O)c1cn(c2c1cccc2)CC(=O)N3CCC[C@@H](C3)C(=O)O
| 6.8
| 5.167491
|
CC(=O)c1cn(CC(=O)N2CCC[C@H](C(=O)O)C2)c2ccccc12
| -0.858119
|
MSQAEFEKAAEEVRHLKTKPSDEEMLFIYGHYKQATVGDINTERPGMLDFTGKAKWDAWNELKGTSKEDAMKAYINKVEELKKKYGI
|
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
| 0.0025
| 8.60206
|
CCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O
| 1.343711
|
QTVEAMAQGLPAPSYWKNERGSELLIWSANSGTIQGTFTNHAQGFACQGIPYPAAGSVSPTGLYFVVTFAQCNSFTRWVGTIKGSQMPTSWTLFYVDNKGKPSRLKGGDIFTRVW
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.000066
| 10.180456
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 2.355587
|
MAPLIVVTGLPSSGKTTRARQLYAYLEERIASQPKSQMPSQPQPQHPPQSQPPSQSQTSPIPPPLSSTPQYRLHYISDATLSISRSVYDLSPEKLPAHVRSANASEKDARAALYAAVKRVLGPKDIVILDSLNYIKGWRYQLYCEAKNARTPSCVLQVGGGVEKAREVNERRLERRERKLKEQGEKKEGEEKKEAAESDEEPYERSNWENLVFRYEEPNPMTRWDSPLFLLAWDDDEAQTRQVFDKIWDAIAGEGLEHHHHHH
|
c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N
| 1
| 6
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.324415
|
CSLPGLSAAADQTIKIGAQSMSESEIIASMLGQLIEHHTDLKTTTIKNLGSNAVQQQALMNGEIDIAATRYTGDALTGTLRMEPEKDPDKALALTQREFKKRYDLKWYDSYGFDNTYAFTVSKELADQYHLETVSDVKKWAPQLKLGVDNYWMKLKGNGYQDFTKTYGMTFGGTYPMQIGLVYDAVKSGKMDIVLAYSTDGRIKSYGLKMLKDDKQFFPPYDCSPVVPEKVLKEHPELEGIIKKMLGKIDTATMQELNYEVDGNLKEPSVVAKEYLEKHRYFES
|
C[N+](C)(C)CCO
| 30.5
| 4.5157
|
C[N+](C)(C)CCO
| -1.275968
|
MGSKNESTASKASGTASEKKKIEYLDKTYEVTVPTDKIAITGSVESMEDAKLLDVHPQGAISFSGKFPDMFKDITDKAEPTGEKMEPNIEKILEMKPDVILASTKFPEKTLQKISTAGTTIPVSHISSNWKENMMLLAQLTGKEKKAKKIIADYEQDLKETKTKINDKAKDSKALVIRIRQGNIYIYPEQVYFNSTLYGDLGLKAPNEVKAAKAQELISLEKLSEMNPDHIFVQFSDDENADKPDALKDLEKNPIWKSLKAVKEDHVYVNSVDPLAQGGTAWSKVRFLKAAAEKLTQNKLAAALEHHHHHH
|
c1cc(c(c(c1)O)O)C(=O)NCc2cc(cc(c2)CNC(=O)c3cccc(c3O)O)CNC(=O)c4cccc(c4O)O
| 1.03
| 5.987163
|
O=C(NCc1cc(CNC(=O)c2cccc(O)c2O)cc(CNC(=O)c2cccc(O)c2O)c1)c1cccc(O)c1O
| -0.332645
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 0.01
| 8
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.957743
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 0.01
| 8
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.957743
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 0.23
| 6.638272
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.084768
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 0.23
| 6.638272
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| 0.084768
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 0.44
| 6.356547
|
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O
| -0.09584
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
| 0.44
| 6.356547
|
O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O
| -0.09584
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
| 0.35
| 6.455932
|
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.032127
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 0.35
| 6.455932
|
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.032127
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
| 3.8
| 5.420217
|
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.696102
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 3.8
| 5.420217
|
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.696102
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
| 1.51
| 5.821023
|
C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.439153
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 1.51
| 5.821023
|
C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -0.439153
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 0.14
| 6.853872
|
O[C@H]1CO[C@@H](O)[C@H](O)[C@H]1O
| 0.222984
|
ENLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMMAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLGSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK
|
C1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O
| 0.14
| 6.853872
|
O[C@H]1CO[C@H](O)[C@H](O)[C@H]1O
| 0.222984
|
GASGDVCQDCIQMVTDIQTAVRTNSTFVQALVEHVKEECDRLGPGMADICKNYISQYSEIAIQMMMHMQPKEICALVGFCDE
|
CCN(CC)CCC[C@@H](C)Nc1ccnc2c1ccc(c2)Cl
| 31.847134
| 4.49693
|
CCN(CC)CCC[C@@H](C)Nc1ccnc2cc(Cl)ccc12
| -1.288002
|
GSHMVTTIPFWHSMEGELGKEVDSLAQRFNAENPDYKIVPTYKGNYEQNLSAGIAAFRTGNAPAILQVYEVGTATMMASKAIKPVYDVFKEAGIQFDESQFVPTVSGYYSDSKTGHLLSQPFNSSTPVLYYNKDAFKKAGLDPEQPPKTWQDLADYAAKLKASGMKCGYASGWQGWIQLENFSAWNGLPFASKNNGFDGTDAVLEFNKPEQVKHIAMLEEMNKKGDFSYVGRKDESTEKFYNGDCAMTTASSGSLANIREYAKFNYGVGMMPYDADAKDAPQNAIIGGASLWVMQGKDKETYTGVAKFLDFLAKPENAAEWHQKTGYLPITKAAYDLTREQGFYEKNPGADTATRQMLNKPPLPFTKGLRLGNMPQIRVIVDEELESVWTGKKTPQQALDTAVERGNQLLRRFEKSTKS
|
C([C@H](COP(=O)(O)O)O)O
| 0.68
| 6.167491
|
O=P(O)(O)OC[C@H](O)CO
| -0.21704
|
RVQSGKIDCGDDAGWAKVPSDDPGRDNTRELAKNITFASPYCRPPVVLLSITQLDVEQSQNLRVIARLYSVSPSGFKASCYTWHNTKVYSMSISWISIENY
|
CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO)O)O
| 130
| 3.886057
|
CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
| -1.679619
|
QTVSSCNVTGVWRNELGSTLRVKAEGSEVRGVYQTAVESTRGAAGHHRSARIIGMVSDGTQPTVSFSVLWEKGSCSAWVGQCFILDDGAQVLKTFWMLRSVADNLASAWGSTRMGEDIFFKTGVSN
|
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2
| 0.00513
| 8.289883
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 1.14358
|
MGSDKIHHHHHHENLYFQGRDKPLVFFNRQPSDPLTGKVDMAAMNWNDKTYYVGFDAKFGGSIQGKMILDFLASSESSVDRNGDGIIGYVLCIGDVGHNDSKVRTEGIRRALGTWTGSSDPGQAKEGQAVVGGKSYKVVELEGKAMTGTDGSTANTNSATESMGSWVAKFADKIDLVISNNDGMAMGCLQASNYPRGLPIFGYDANADAVESVGKGELTGTVSQNVDAQAVAVLQIIRNLLDGSSGEDVVANGISRPDAHGNKISAPVQYWEDVKAIMADNSEVTSANWKEYTRGARDAGVRQVSAPTKKVLLTVHNASNDFLASAYLPALKHYAPLLNVDLTVVQGDGQNELSCLDKFTNLDMFDAFAVNMVKTNSGADYTDKLKY
|
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 12.7
| 4.896196
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
| -1.03204
|
KEVKIGMAIDDLRLERWQKDRDIFVKKAESLGAKVFVQSANGNEETQMSQIENMINRGVDVLVIIPYNGQVLSNVVKEAKQEGIKVLAYDRMINDADIDFYISFDNEKVGELQAKALVDIVPQGNYFLMGGSPVDNNAKLFRAGQMKVLKPYVDSGKIKVVGDQWVDGWLPENALKIMENALTANNNKIDAVVASNDATAGGAIQALSAQGLSGKVAISGQDADLAGIKRIAAGTQTMTVYKPITLLANTAAEIAVELGNGQEPKADTTLNNGLKDVPSRLLTPIDVNKNNIKDTVIKDGFHKESELHHHHHH
|
C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O
| 0.13
| 6.886056
|
O[C@H]1[C@H](O)CO[C@@H](O)[C@@H]1O
| 0.243617
|
GSMAAGMVMNNFSLKQGHCLELKGFIPKDAKSFAINLGKDSSNYVIHFNPRFDHEGDTNKIICNSKEENSWGTEQRENVFPFQQGAETSICFEYQADHLKVKLSDGQEFNFPIRMPLDTITFLSMDGIELKAISLH
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(O)C(CO)O1
| 41
| 4.387216
|
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O
| -1.358337
|
GKAFDDGAFTGIREINLSYNKETAIGDFQVVYDLNGSPYVGQNHVSFITGFTPVKISLDFPSEYIMEVSGYTGNVSGYVVVRSLTFKTNKKTYGPYGVTSGTPFNLPIENGLIVGFKGSIGYWLDYFSMYLSL
|
O(CC1C(O)C(O)C(O)C(O)O1)C1C(O)C(O)C(O)C(CO)O1
| 188.323914
| 3.725095
|
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1O
| -1.782809
|
MVKEFNTQTELSVRLEALWAVLSKDFITVVPKVLPHIVKDVQLIEGDGGVGTILIFNFLPEVSPSYQREEITEFDESSHEIGLQVIEGGYLSQGLSYYKTTFKLSEIEEDKTLVNVKISYDHDSDIEEKVTPTKTSQSTLMYLRRLERYLSNGSA
|
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O
| 23
| 4.638272
|
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O
| -1.19739
|
MVKEFNTQTELSVRLEALWAVLSKDFITVVPKVLPHIVKDVQLIEGDGGVGTILIFNFLPEVSPSYQREEITEFDESSHEIGLQVIEGGYLSQGLSYYKTTFKLSEIEEDKTLVNVKISYDHDSDIEEKVTPTKTSQSTLMYLRRLERYLSNGSA
|
C/C(=CCNc1c2c([nH]cn2)ncn1)/CO
| 106
| 3.974694
|
CC(=CCNc1ncnc2[nH]cnc12)CO
| -1.622796
|
MTTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERWGYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMHKGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYAHHHHHH
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)N)O)O)O
| 57
| 4.244125
|
N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O
| -1.450069
|
MTTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERWGYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMHKGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYAHHHHHH
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
| 51
| 4.29243
|
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -1.419102
|
MTTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERWGYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMHKGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYAHHHHHH
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 15
| 4.823909
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -1.078382
|
GSHMASSRNYLKNPGFETGEFSPWRVSGDKKAVKVVKANPSSNAHQGEYAVNFWLDESFSFELSQEVELPAGVYRVGFWTHGEKGVKIALKVSDYGGNERSVEVETTGWLEWKNPEIRNIKVETGRIKITVSVEGRAGDWGFIDDFYLFREE
|
O(C1C(O)C(O)C(O)OC1CO)C1C(O)C(O)C(OC2C(O)C(O)C(O)C(CO)O2)C(CO)O1
| 10
| 5
|
OCC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
| -0.965494
|
GMASAIIETAIPQSEMTASATSEEGQDPASSAIDGNINTMWHTKWNGSDALPQSLSVNLGKARKVSSIAITPRTSGNNGFITKYEIHAINNGVETLVAEGTWEENNLVKTVTFDSPIDAEEIKITAIQGVGGFASIAELNVYE
|
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O
| 735.294128
| 3.133539
|
OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
| -2.162043
|
VPHKSSLPEGIRPGTVLRIRGLVPPNASRFHVNLLCGEEQGSDAALHFNPRLDTSEVVFNSKEQGSWGREERGPGVPFQRGQPFEVLIIASDDGFKAVVGDAQYHHFRHRLPLARVRLVEVGGDVQLDSVRIF
|
Cc1ccc(cc1)C(=O)N[C@H]2[C@H]([C@H](O[C@H]([C@@H]2OP(=O)(O)OCc3ccccc3)SC)CO)O
| 450
| 3.346787
|
CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](NC(=O)c2ccc(C)cc2)[C@H]1OP(=O)(O)OCc1ccccc1
| -2.025333
|
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CNC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
| 0.00094
| 9.026872
|
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
| 1.616049
|
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CC(=O)N1CCc2c(c(nn2C3CCOCC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
| 0.0011
| 8.958608
|
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1
| 1.572286
|
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4ccc(c5)c6cnn(c6)C)C1
| 0.016
| 7.79588
|
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)ccc43)nn2[C@H]2CCOC2)C1
| 0.826886
|
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
Cc1ccc2c(c1)O[C@@H](CN2C(=O)NC)C
| 18
| 4.744728
|
CNC(=O)N1C[C@@H](C)Oc2cc(C)ccc21
| -1.129144
|
MHHHHHHGSLVPRGSMDYKDDDDKENLYFQGSKKIFKPEELRQALMPTLEALYRQDPESLPFRQPVDPQLLGIPDYFDIVKNPMDLSTIKRKLDTGQYQEPWQYVDDVWLMFNNAWLYNRKTSRVYKFCSKLAEVFEQEIDPVMQSLG
|
CC(=O)N1CCc2c(c(nn2[C@H]3CCOC3)N4CCCc5c4cc(c(c5)c6cnn(c6)C)C(F)F)C1
| 0.0014
| 8.853872
|
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2[C@H]2CCOC2)C1
| 1.505142
|
Subsets and Splits
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Identifies sequences with a high diversity of molecular structures, which could reveal interesting patterns in molecular biology or chemistry research.