seq
stringlengths 9
511
| smiles
stringlengths 1
1.23k
| affinity_uM
float64 0
1M
| neg_log10_affinity_M
float64 0
15
| smiles_can
stringlengths 1
1.23k
| affinity
float64 -4.17
5.44
| selfies
stringlengths 3
4.34k
|
|---|---|---|---|---|---|---|
MEQISISSPRKRIYHNILETIGGTPLVELHGVTEHPRIKKGTRILVKLEYFNPMSSVKDRVGFNIVYQAIKDGRLKPGMEIIESTSGNTGIALCQAGAVFGYRVNIAMPSTMSVERQMIMKAFGAELILTEGKKGMPGAIEEVNKMIKENPGKYFVANQFGNPDNTAAHHYTANEIWEDTDGEVDIVVSAVGTSGTVIGVAEKLKEKKKGIKIIAVEPEESAVLEGKAKGPHGIQGIGAGFIPDIYKKEFVDEIIPIKTQDAWKMARAVVKYDGIMCGMSSGAAILAGLKEAEKPENEGKTIVIIVPSCGERYLSTDLYKIKDEGTKIQILDSLLNEHH
|
CSCC[C@H]([NH3+])C(=O)O
| 540
| 3.267606
|
CSCC[C@H]([NH3+])C(=O)O
| -2.078416
|
[C][S][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
|
LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPHRIQQILNYIKGNLKHVV
|
Clc1ccc(c(c1)Cl)C[C@H](C(=O)N1Cc2c(C1)cccc2)[NH3+]
| 0.09
| 7.045757
|
[NH3+][C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1
| 0.341289
|
[NH3+1][C@H1][Branch1][=C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2]
|
KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGGLSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSSDVSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKEVKIGKLNLVDLAGSENIGRINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPEVN
|
CC([C@H](c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1)N(C(=O)c1ccc(cc1)C)C)C
| 0.01
| 8
|
Cc1ccc(C(=O)N(C)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1
| 0.952431
|
[C][C][=C][C][=C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch2][Ring1][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][=C][Ring2][Ring1][P]
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
Fc1c(F)c(c(c(c1S(=O)(=O)CCc1ccccc1)NCc1ccccc1)F)S(=O)(=O)N
| 0.0067
| 8.173925
|
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(NCc2ccccc2)c1F
| 1.063821
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][O][F]
|
VGTTTTLEKRPEILIFVNGYPIKFLLDTGADITILNRRDFQVKNSIENGRQNMIGVGGGKRGTNYINVHLEIRDENYKTQCIFGNVCVLEDNSLIQPLLGRDNMIKFNIRLVM
|
OC[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C)Cc1ccccc1
| 0.041
| 7.387216
|
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](CO)Cc1ccccc1
| 0.559975
|
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
RRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKL
|
CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)CC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)O)C)C
| 6.1
| 5.21467
|
CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O
| -0.831425
|
[C][C][Branch1][C][C][C][C@H1][Branch2][=Branch1][P][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
|
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
|
O=C1CCCN1c1cccc(c1)NS(=O)(=O)c1c(F)cccc1F
| 21
| 4.677781
|
O=C1CCCN1c1cccc(NS(=O)(=O)c2c(F)cccc2F)c1
| -1.175274
|
[O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C]
|
MGSSHHHHHHSSGLVPRGSHMLETEEEEEEGAGATLSRGPAFPGMGSEELRLASFYDWPLTAEVPPELLAAAGFFHTGHQDKVRCFFCYGGLQSWKRGDDPWTEHAKWFPSCQFLLRSKGRDFVHSVQETHSQLLGSWDP
|
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)NC(=O)[C@@H]([NH3+])C
| 2.1
| 5.677781
|
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)O
| -0.534827
|
[C][C][Branch1][C][C][C@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C][=Branch1][C][=O][O]
|
SAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRY
|
C[NH2+]CC[N@@H+]1CC[C@@H](CC1)c1nccc(c1)CN(C(=O)c1cccc(c1)Oc1ccccc1)C
| 0.0071
| 8.148742
|
C[NH2+]CC[NH+]1CCC(c2cc(CN(C)C(=O)c3cccc(Oc4ccccc4)c3)ccn2)CC1
| 1.047692
|
[C][NH2+1][C][C][NH1+1][C][C][C][Branch2][Ring2][=Branch2][C][=C][C][Branch2][Ring1][=N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][=C][C][=N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][=C]
|
QIPASEQETLVRPKPLLLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVVV
|
O=CN([C@H](C1=c2ccc(cc2=N[C@H]1C(=O)O)Cl)C(=O)NC(C)(C)C)Cc1ccc(c(c1)F)F
| 0.25
| 6.60206
|
CC(C)(C)NC(=O)[C@@H](C1=c2ccc(Cl)cc2=N[C@H]1C(=O)O)N(C=O)Cc1ccc(F)c(F)c1
| 0.057124
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][C][Ring1][#Branch1][=N][C@H1][Ring1][#Branch2][C][=Branch1][C][=O][O][N][Branch1][Ring1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2]
|
ALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKKNVVPLSDLLLEMLDAHR
|
[NH3+]CCCC[C@@H](C(=O)N[C@@]1(C)CC/C=C/CC[C@@H](C)C[C@](C)(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)CC1=NC=NC1)CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)CO)CC(=O)O)CCC(=O)N)CC(C)C)NC(=O)[C@H](CC1=NC=NC1)NC(=O)C
| 0.53
| 6.275724
|
CC(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@]1(C)CC/C=C/CC[C@@H](C)C[C@@](C)(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@H](CC(C)C)NC1=O
| -0.151876
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@][Branch1][C][C][C][C][/C][=C][/C][C][C@@H1][Branch1][C][C][C][C@@][Branch1][C][C][Branch2][Branch1][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][Ring2][=Branch1][=C][=O]
|
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFL
|
O=c1[nH]cnc2c1ccnc2n1ncc(c1)CC[NH+]1CCCCC1
| 0.038
| 7.420216
|
O=c1[nH]cnc2c(-n3cc(CC[NH+]4CCCCC4)cn3)nccc12
| 0.58111
|
[O][=C][NH1][C][=N][C][=C][Branch2][Ring1][Ring2][N][C][=C][Branch1][O][C][C][NH1+1][C][C][C][C][C][Ring1][=Branch1][C][=N][Ring1][=N][N][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring1]
|
AAVADEEACMYAMQLASSSILPMTLKNALELGLLEVLQKDAGKALAAEEVVARLPVAPTNPAAADMVDRMLRLLASYDVVKCQMEDKDGKYERRYSAAPVGKWLTPNEDGVSMAALALMNQDKVLMESWYYLKDAVLDGGIPFNKAYGMTAFEYHGTDPRFNRVFNEGMKNHSVIITKKLLEFYTGFDESVSTLVDVGGGIGATLHAITSHHSHIRGVNFDLPHVISEAPPFPGVQHVGGDMFKSVPAGDAILMKWILHDWSDAHCATLLKNCYDALPEKGGKVIVVECVLPVTTDAVPKAQGVFHVDMIMLAHNPGGRERYEREFRDLAKAAGFSGFKATYIYANAWAIEFIK
|
C[S@@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)CC[C@@H](C(=O)O)[NH3+]
| 13
| 4.886057
|
C[S@H](CC[C@H]([NH3+])C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
| -1.041885
|
[C][S@H1][Branch1][N][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]
|
LNLDPVQLTFYAGPNGSQFGFSLDFHKDSHGRVAIVVGAPRTLGPSQEETGGVFLCPWRAEGGQCPSLLFDLRDETRNVGSQTLQTFKARQGLGASVVSWSDVIVACAPWQHWNVLEKTEEAEKTPVGSCFLAQPESGRRAEYSPCRGNTLSRIYVENDFSWDKRYCEAGFSSVVTQAGELVLGAPGGYYFLGLLAQAPVADIFSSYRPGILLWHVSSQSLSFDSSNPEYFDGYWGYSVAVGEFDGDLNTTEYVVGAPTWSWTLGAVEILDSYYQRLHRLRGEQMASYFGHSVAVTDVNGDGRHDLLVGAPLYMESRADRKLAEVGRVYLFLQPRGPHALGAPSLLLTGTQLYGRFGSAIAPLGDLDRDGYNDIAVAAPYGGPSGRGQVLVFLGQSEGLRSRPSQVLDSPFPTGSAFGFSLRGAVDIDDNGYPDLIVGAYGANQVAVYRAQPVV
|
O=C(N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CC(=O)O)CNC(=O)[C@@H]([NH3+])C
| 50.9
| 4.293282
|
CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)[NH3+])C(N)=O
| -1.421525
|
[C][C][Branch1][C][C][C@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C][Branch1][C][N][=O]
|
PAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSELDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRE
|
OP(=O)(C(P(=O)(O)O)(Cc1cccc(c1)c1cccc(c1)NS(=O)(=O)c1ccc2c(c1)cccc2)O)O
| 1.1
| 5.958607
|
O=P(O)(O)C(O)(Cc1cccc(-c2cccc(NS(=O)(=O)c3ccc4ccccc4c3)c2)c1)P(=O)(O)O
| -0.354973
|
[O][=P][Branch1][C][O][Branch1][C][O][C][Branch1][C][O][Branch2][Ring2][S][C][C][=C][C][=C][C][Branch2][Ring2][Ring1][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][#Branch2][P][=Branch1][C][=O][Branch1][C][O][O]
|
VHKHTGRNCGRKFKIGEPLYRCHECGCDDTCVLCIHCFNPKDHVNHHVCTDICTEFTSGICDCGDEEAWNSPLHCKAEEQ
|
CC(C[C@@H](C(=O)NCC(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)[NH3+])C
| 12.4
| 4.906578
|
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)O
| -1.028742
|
[C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
ASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTE
|
OC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
| 0.215
| 6.667562
|
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12
| 0.099075
|
[O][=C][Branch1][C][O][C][C][C][C][C@@H1][S][C][C@@H1][N][C][=Branch1][C][=O][N][C@H1][Ring1][=Branch2][Ring1][=Branch1]
|
EWEVAREKITMSRELGQGSFGMVYEGVAKGVVKDEPETRVAIKTVNEAASMRERIEFLNEASVMKEFNCHHVVRLLGVVSQGQPTLVIMELMTRGDLKSYLRSLRPEMENNPVLAPPSLSKMIQMAGEIADGMAYLNANKFVHRDLAARNCMVAEDFTVKIGDFGMTRDIYETDYYRKGGKGLLPVRWMSPESLKDGVFTTYSDVWSFGVVLWEIATLAEQPYQGLSNEQVLRFVMEGGLLDKPDNCPDMLFELMRMCWQYNPKMRPSFLEIISSIKEEMEPGFREVSFYYSE
|
C[C@H]1C(=O)N(C(=O)N1Cc1ccnc2c1cccc2)c1ccc(cc1)S(=O)(=O)C(F)(F)F
| 0.5
| 6.30103
|
C[C@H]1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)N1Cc1ccnc2ccccc12
| -0.135669
|
[C][C@H1][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring2][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
|
RSVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVAQVDQTGSKSSNLLDLKNPFFRYT
|
[NH3+]C[C@H](COc1cccc(c1)c1cc(N2CCOCC2)c2c(n1)n(nc2)C(C)C)O
| 0.046
| 7.337242
|
CC(C)n1ncc2c(N3CCOCC3)cc(-c3cccc(OC[C@H](O)C[NH3+])c3)nc21
| 0.52797
|
[C][C][Branch1][C][C][N][N][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][O][C][C@H1][Branch1][C][O][C][NH3+1][=C][Ring1][N][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][O]
|
VDFHGYARSGIGWTGSGGEQQCFQTTGAQSKYRLGNECETYAELKLGQEVWKEGDKSFYFDTNVAYSVAQQNDWEATDPAFREANVQGKNLIEWLPGSTIWAGKRFYQRHDVHMIDFYYWDISGPGAGLENIDVGFGKLSLAATRSSEAGGSSSFASNNIYDYTNETANDVFDVRLAQMEINPGGTLELGVDYGRANLRDNYRLVDGASKDGWLFTAEHTQSVLKGFNKFVVQYATDSMTSQGKGLSQGSGVAFDNEKFAYNINNNGHMLRILDHGAISMGDNWDMMYVGMYQDINWDNDNGTKWWTVGIRPMYKWTPIMSTVMEIGYDNVESQRTGDKNNQYKITLAQQWQAGDSIWSRPAIRVFATYAKWDEKWGYDYTGNADNNANFGKAVPADFNGGSFGRGDSDEWTFGAQMEIWW
|
OC[C@H]1O[C@@]([C@H]([C@@H]1O)O)(CO)O[C@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
| 15,000
| 1.823909
|
OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
| -3.003028
|
[O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@][Branch1][Ring1][C][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
|
STNLKDVLASLIPKEQARIKTFRQQHGNTAVGQITVDMSYGGMRGMKGLIYETSVLDPDEGIRFRGFSIPECQKLLPKAGGGEEPLPEGLFWLLVTGQIPTPEQVSWVSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWEFVYEDAMDLIAKLPCVAAKIYRNLYRAGSSIGAIDSKLDWSHNFTNMLGYTDPQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLLWLSQLQKDLGADASDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPSDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTAGLEKLSAGG
|
O=C(NCC[C@@H](C(=O)O)F)CCNC(=O)[C@@H](C(CO[P@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)O)n1cnc2c1ncnc2N)O)O)(C)C)O
| 0.8
| 6.09691
|
CC(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)[C@@H](O)C(=O)NCCC(=O)NCC[C@H](F)C(=O)O
| -0.266397
|
[C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C@H1][Branch1][C][F][C][=Branch1][C][=O][O]
|
AVIKNADMSEEMQQDAVDCATQALEKYNIEKDIAAYIKKEFDKKYNPTWHCIVGRNFGSYVTHETRHFIYFYLGQVAILLFKS
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)CC(=O)O)[C@H](O)C)CCC(=O)N)[C@H](O)C)C)CS)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)Cc1ccc(cc1)O)C
| 1.14
| 5.943095
|
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)[NH3+])[C@@H](C)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O
| -0.364908
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][S][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][N][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
|
TRFHSFSFYELKNVTNNFDERPIKMGEGGFGVVYKGYVNNTTVAVKKLTTEELKQQFDQEIKVMAKCQHENLVELLGFSSDGDDLCLVYVYMPNGSLLDRLSCLDGTPPLSWHMRCKIAQGAANGINFLHENHHIHRDIKSANILLDEAFTAKISDFGLARASEQTVMTSRIVGTTAYMAPEALRGEITPKSDIYSFGVVLLEIITGLPAVDEHREPQLLLDIKEEIEDEEKTIEDYIDKKMNDADSTSVEAMYSVASQCLHEKKNKRPDIKKVQQLLQEMTA
|
C[NH2+]CCCCc1c(cnc2c1cc(cc2)c1cncc(c1)O)c1cc(C)cc(c1)C
| 0.084
| 7.075721
|
C[NH2+]CCCCc1c(-c2cc(C)cc(C)c2)cnc2ccc(-c3cncc(O)c3)cc12
| 0.360479
|
[C][NH2+1][C][C][C][C][C][=C][Branch1][#C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][C][=C][C][=C][Branch1][N][C][=C][N][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2][Ring1][=N]
|
SPVQYLRWGDPAPIAAVVFACLGLLATLFVTVVFIIYRDTPVVKSSSRELCYIILAGICLGYLCTFCLIAKPKQIYCYLQRIGIGLSPAMSYSALVTKTYRAARILAMSKKNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKISACAQLVIAFILICIQLGIIVALFIMEPPDIMVYLICNTTNLGVVAPLGYNGLLILACTFYAFKTRNVPANFNEAKYIAFTMYTTCIIWLAFVPIYFGSNYKIITMCFSVSLSATVALGCMFVPKVYIILAKPERN
|
N#Cc1cc(Cl)c(c(c1)c1ncnc(c1)n1cccn1)F
| 0.0005
| 9.30103
|
N#Cc1cc(Cl)c(F)c(-c2cc(-n3cccn3)ncn2)c1
| 1.785672
|
[N][#C][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][Branch2][Ring1][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=N][C][=N][Ring1][O][=C][Ring2][Ring1][Ring1]
|
GHMTIARDIVLQESIGKGRFGEVWRGKWRGEEVAVKIFSSREERSWFREAEIYQTVMLRHENILGFIAADNKDNGTWTQLWLVSDYHEHGSLFDYLNRYTVTVEGMIKLALSTASGLAHLHMEIVGTQGKPAIAHRDLKSKNILVKKNGTCCIADLGLAVRHDSATDTIDIAPNHRVGTKRYMAPEVLDDSINMKHFESFKRADIYAMGLVFWEIARRCSIGGIHEDYQLPYYDLVPSDPSVEEMRKVVCEQKLRPNIPNRWQSCEALRVMAKIMRECWYANGAARLTALRIKKTLSQLSQQE
|
CC(=O)Nc1nccc(c1)c1[nH]c2c(c1c1ccc(nc1)F)C(=O)NCC2
| 0.022
| 7.657577
|
CC(=O)Nc1cc(-c2[nH]c3c(c2-c2ccc(F)nc2)C(=O)NCC3)ccn1
| 0.733127
|
[C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=C][C][NH1][C][=C][Branch1][#C][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][Ring1][#C][=C][C][=N][Ring2][Ring1][#Branch1]
|
PVQLNLLYVQARDDILNGSHPVSFDKACEFAGFQCQIQFGPHNEQKHKAGFLDLKDFLPKEYVKQKGERKIFQAHKNCGQMSEIEAKVRYVKLARSLKTYGVSFFLVKEKMKGKNKLVPRLLGITKECVMRVDEKTKEVIQEWSLTNIKRWAASPKSFTLDFGDYQDGYYSVQTTEGEQIAQLIAGYIDIIL
|
OC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C)CO)Cc1ccc(cc1)O)CC1=NC=NC1)CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)[NH3+])CC1=CN=C2[C@@H]1C=CC=C2)Cc1ccc(cc1)O
| 0.17
| 6.769551
|
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CC1=CN=C2C=CC=C[C@H]12)NC(=O)[C@@H]([NH3+])CO)C(C)C)C(=O)N[C@@H](CC1=NC=NC1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)O
| 0.164394
|
[C][C][Branch1][C][C][C][C@H1][Branch2][#Branch1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O]
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLRL
|
Cc1cc(c2c(c1)c(=O)c(c(o2)c1ccc(c(c1)O)O)O)N1CCCS1(=O)=O
| 0.087
| 7.060481
|
Cc1cc(N2CCCS2(=O)=O)c2oc(-c3ccc(O)c(O)c3)c(O)c(=O)c2c1
| 0.350719
|
[C][C][=C][C][Branch1][N][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=C][Branch1][C][O][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][O]
|
QINQVRPKLPLLKILHAAGAQGEMFTVKEVMHYLGQYIMVKQLYDQQEQHMVYCGGDLLGELLGRQSFSVKDPSPLYDMLRKNLVTLAT
|
COc1ccc(c(c1)OC(C)C)C1=N[C@H]([C@H](N1C(=O)N1CCNC(=O)C1)c1ccc(cc1)Cl)c1cc(Br)ccc1F
| 0.7
| 6.154902
|
COc1ccc(C2=N[C@@H](c3cc(Br)ccc3F)[C@@H](c3ccc(Cl)cc3)N2C(=O)N2CCNC(=O)C2)c(OC(C)C)c1
| -0.229257
|
[C][O][C][=C][C][=C][Branch2][Branch1][Ring1][C][=N][C@@H1][Branch1][=N][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][Ring2][Ring2][#Branch1]
|
ERAFLVAREELASALRRDSGQAFSLEQLRPLLASSLPLAARYLQLDAARLVRCNAHGEPRNYLNTLSTALNILEKYGRNLLSPQRPRYWRGVKFNNPVFRSTVDAVQGGRDVLRLYGYTEEQPDGLSFPEGQEEPDEHQVATVTLEVLLLRTELSLLLQNTHPRQQALEQLLE
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)[NH3+])CC(=O)O)CCSC)Cc1ccc(cc1)O)CCCNC(=N)N)C)C)CC(=O)O)CCC(=O)O)C
| 0.18
| 6.744727
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)O)C(=O)O
| 0.148495
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][=Branch2][#C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS
|
Cc1nc(nc(c1Cl)NCCc1ccccc1)c1ccccn1
| 0.6
| 6.221849
|
Cc1nc(-c2ccccn2)nc(NCCc2ccccc2)c1Cl
| -0.186381
|
[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][Cl]
|
METFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTDPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTKAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSAGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGYPITLFVE
|
Oc1ccc(c(c1)O)c1noc(c1c1ccccc1)C
| 7.6
| 5.119186
|
Cc1onc(-c2ccc(O)cc2O)c1-c1ccccc1
| -0.892577
|
[C][C][O][N][=C][Branch1][=N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE
|
[NH3+]CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)C(C)C)CC(=O)N)C(C)C)Cc1ccc(cc1)OP(=O)(O)O)Cc1ccccc1)[NH3+]
| 0.148
| 6.829738
|
CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CCCC[NH3+])C(C)C)C(N)=O
| 0.20294
|
[C][C][Branch1][C][C][C@H1][Branch2][Branch2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=C][Ring1][O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][C][NH3+1][C][Branch1][C][C][C][C][Branch1][C][N][=O]
|
EYIKLKVIGQDSSEIHFKVKMTTHLKLKESYAQRQGVPMNSLRFLFEGQRIADNHTPKELGMEEEDVIEVYQEQTG
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)C(C)C)[C@H](CC)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC(=O)O)CCC(=O)O)CCCNC(=N)N)C
| 4.4
| 5.356547
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)[NH3+])C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C)[C@@H](C)CC
| -0.74056
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C@@H1][Branch1][C][C][C][C]
|
AFTVTVPKDLYVVEYGSNMTIECKFPVEKQLDLAALIVYWEMEDKNIIQFVHGEEDLKVQHSSYRQRARLLKDQLSLGNAALQITDVKLQDAGVYRCMISYGGADYKRITVKVNAAYA
|
CCCC[C@@H]1N(C)C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=NC=NC2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N(C1=O)C)CCCC)CCCNC(=N)N)C(=O)NCC(=O)N)Cc1ccccc1)C)C)CC(=O)N)CC1=CN=C2[C@@H]1C=CC=C2)CC1=CN=C2[C@@H]1C=CC=C2
| 0.007
| 8.154902
|
CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)NCC(N)=O)CSCC(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=NC=NC2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=C3C=CC=C[C@H]23)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CN=C3C=CC=C[C@H]23)C(=O)N1C
| 1.051637
|
[C][C][C][C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][C][S][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch2][C][C][=N][C][=N][C][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring2][=Branch2][S][C]
|
PSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGE
|
O=C(Cc1ccccc1)Nc1nnc(s1)CCSCCc1nnc(s1)NC(=O)Cc1ccccc1
| 0.08
| 7.09691
|
O=C(Cc1ccccc1)Nc1nnc(CCSCCc2nnc(NC(=O)Cc3ccccc3)s2)s1
| 0.37405
|
[O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch2][Ring1][=N][C][C][S][C][C][C][=N][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#C][S][Ring2][Ring1][=Branch2]
|
SMENFQKVEKIGEYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHL
|
NC1=N[C@H](OCC2CCCCC2)C2=NC(=NC2=N1)c1cccc(c1C)O
| 23.6
| 4.627088
|
Cc1c(O)cccc1C1=NC2=NC(N)=N[C@H](OCC3CCCCC3)C2=N1
| -1.20774
|
[C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C][=N][C][=N][C][Branch1][C][N][=N][C@H1][Branch1][O][O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][C]
|
SLRQQVEALQGQVQHLQAAFSQYKKVELFPNGQSVGEKIFKTAGFVKPFTEAQLLCTQAGGQLASPRSAAENAALQQLVVAKNEAAFLSMTDSKTEGKFTYPTGESLVYSNWAPGEPNDDGGSEDCVEIFTNGKWNDRACGEKRLVVCEF
|
OC[C@@H]([C@H]1O[C@H](O)[C@H]([C@H]([C@@H]1O)O)O)O
| 1,500
| 2.823909
|
OC[C@H](O)[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O
| -2.362581
|
[O][C][C@H1][Branch1][C][O][C@H1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
|
PKQMHEDYCFQCGDGGELVMCDKKDCPKAYHLLCLNLTQPPYGKWECPWHQCDECSSAAVSFCEFCPHSFCKDHEKGALVPSALEGRLCCSEHDPMAP
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)CCC(=O)N)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCCNC(=N)N
| 3,400
| 2.468521
|
C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)O)[C@@H](C)O)[C@@H](C)O
| -2.590188
|
[C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O]
|
PGPAAGSRARVYAEVNSLRSREYWDYEAHVPSWGNQDGYQLVRKLGRGKYSEVFEAINITNNERVVVKILKPVKKKKIKREVKILENLRGGTNIIKLIDTVKDPVSKTPALVFEYINNTDFKQLYQILTDFDIRFYMYELLKALDYCHSKGIMHRDVKPHNVMIDHQQKKLRLIDWGLAEFYHPAQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRREPFFHGQDNYDQLVRIAKVLGTEELYGYLKKYHIDLDPHFNDILGQHSRKRWENFIHSENRHLVSPEALDLLDKLLRYDHQQRLTAKEAMEHPYFYPVVKEQ
|
Clc1cc(Cl)c2c(c1)[C@@H](O)C(=C(O2)c1ccc(cc1)C(=O)O)O
| 0.013
| 7.886057
|
O=C(O)c1ccc(C2=C(O)[C@H](O)c3cc(Cl)cc(Cl)c3O2)cc1
| 0.879456
|
[O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring1][O][C][=C][Branch1][C][O][C@H1][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2]
|
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPGRQSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDML
|
FC1=CC=c2c(C1)c1C(=O)N=CCc1c1c2=NC(=N1)C(C)(C)C
| 0.005
| 8.30103
|
CC(C)(C)C1=Nc2c3c(c4c(c2=N1)=CC=C(F)C4)C(=O)N=CC3
| 1.145225
|
[C][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][#Branch1][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][C][=C][Branch1][C][F][C][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][C][Ring1][S]
|
SQSNRELVVDFLSYKLSQKGYGMAAVKQALREAGDEFELRYRRAFSDLTSQLHITPGTAYQSFEQVVNELFRDGVNWGRIVAFFSFGGALCVESVDKKMQVLVSRIAAWMATYLNDHLEPWIQENGGWATFVELYG
|
C[NH+](CC#Cc1ccc(c(c1)F)OCCCc1sc(nc1C(=O)O)N1CCc2c(C1)c(ccc2)C(=O)Nc1nc2c(s1)cccc2)C
| 0.00001
| 11
|
C[NH+](C)CC#Cc1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)c(F)c1
| 2.873772
|
[C][NH1+1][Branch1][C][C][C][C][#C][C][=C][C][=C][Branch2][Branch1][#Branch2][O][C][C][C][C][S][C][Branch2][Ring2][=Branch1][N][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1][=N][C][=Ring2][Ring1][O][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring2][Ring2][=Branch2]
|
GNSYTFIDPTQLPYNEKWEFPRNNLQFGKTLGAGAFGKVVEATAFGLGKEDAVLKVAVKMLKSTAHADEKEALMSELKIMSHLGQHENIVNLLGACTHGGPVLVITEYCCYGDLLNFLRRKAEADLDPLELRDLLHFSSQVAQGMAFLASKNCIHRDVAARNVLLTNGHVAKIGDFGLARDIMSNYIVKGNARLPVKWMAPESIFDCVYTVQSDVWSYGILLWEIFSLGLNPYPGILVNSKFYKLVKDGYQMAQPAFAPKNIYSIMQACWALEPTHRPTFQQICSFLQEQ
|
O=C(N1CCC[C@@H]1C[NH+]1CCCC1)c1ccc(cc1)c1cnc(c(n1)NCc1c(Cl)cccc1Cl)N
| 0.04
| 7.39794
|
Nc1ncc(-c2ccc(C(=O)N3CCC[C@@H]3C[NH+]3CCCC3)cc2)nc1NCc1c(Cl)cccc1Cl
| 0.566843
|
[N][C][=N][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][NH1+1][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][N][=C][Ring2][Ring1][=Branch2][N][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl]
|
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDTVYCPRHVICTAEDMLNPNYEDLLIRKSNHSFLVQAGNVQLRVIGHSMQNCLLRLKVDTSNPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNHTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGKFYGPFVDRQTAQAAGTDTTITLNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCAALKELLQNGMNGRTILGSTILEDEFTPFDVVRQCSGVTFQ
|
O=C(N([C@@H](C(=O)NC(C)(C)C)c1cccnc1)c1ccc(cc1)C(C)(C)C)c1ccco1
| 4.8
| 5.318759
|
CC(C)(C)NC(=O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1
| -0.764762
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2]
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
O=C(N[C@@H](C(S(=O)(=O)C)(C)C)C(=O)N[C@H]([C@@H](C[N@@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C)O)Cc1ccccc1)COc1cccnc1
| 0.013
| 7.886057
|
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1cccnc1)C(C)(C)S(C)(=O)=O
| 0.879456
|
[C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][C][C][C][C][C@@H1][Ring1][=Branch1][C][N@H1+1][Ring1][#Branch2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O]
|
GSGPEEEFGMSLIKHNSCVITTENGKFTGLGVYDRFVVVPTHADPGKEIQVDGITTKVIDSYDLYNKNGIKLEITVLKLDRNEKFRDIRRYIPNNEDDYPNCNLALLANQPEPTIINVGDVVSYGNILLSGNQTARMLKYSYPTKSGYCGGVLYKIGQVLGIHVGGNGRDGFSAMLLRSYFT
|
OC[C@@H]1CCC(=O)N(C)CCCC[C@@H](C(=O)N[C@H](C(=O)N1)Cc1ccc(cc1)F)NC(=O)c1noc(c1)C
| 0.063
| 7.200659
|
Cc1cc(C(=O)N[C@H]2CCCCN(C)C(=O)CC[C@@H](CO)NC(=O)[C@H](Cc3ccc(F)cc3)NC2=O)no1
| 0.440496
|
[C][C][=C][C][Branch2][Branch1][Ring2][C][=Branch1][C][=O][N][C@H1][C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][Ring2][Ring1][N][=O][=N][O][Ring2][Ring2][Branch1]
|
PQITLWKRPLVTIRIGGQLKEALLDTGADDTVLEEMNLPGKWKPKMIGGIGGFIKVRQYDQIPIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
|
CCC(CN(S(=O)(=O)c1ccc(cc1)OC)C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2[C@H]1CCO2)O)CC
| 0
| 12.69897
|
CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12)S(=O)(=O)c1ccc(OC)cc1
| 3.961872
|
[C][C][C][Branch1][Ring1][C][C][C][N][Branch2][Ring2][Ring2][C][C@@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][O][C@H1][C][O][C@H1][O][C][C][C@@H1][Ring1][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
|
QVQLQQPGAELVKPGASVKLSCKASGYTFTSYWMHWVKQRPGRGLEWIGRIDPNSGGTAYNEKFKSKATLTVDKPSSTAYMALSSLTSADSAVYYCARYDYYGGSYFDYWGQGTTLTVSSGGTTPPSVYPLAPGSSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSPWPSETVTCNVAHPASSTAVDKAIVPR
|
O=C([C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C)N[C@H](C(=O)O)CC1=CN=C2[C@H]1C=CC=C2
| 0.6
| 6.221849
|
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1)C(=O)N[C@@H](CC1=CN=C2C=CC=C[C@@H]12)C(=O)O
| -0.186381
|
[C][C@H1][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@@H1][C][C][C][NH2+1][Ring1][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@@H1][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
GEPKWKKNTLTYRISKYTPSMSSVEVDKAVEMALQAWSSAVPLSFVRINSGEADIMISFENGDHGDSYPFDGPRGTLAHAFAPGEGLGGDTHFDNAEKWTMGTNGFNLFTVAAHEFGHALGLAHSTDPSALMYPTYKYKNPYGFHLPKDDVKGIQALYGP
|
O=NC(=O)CN(S(=O)(=O)c1ccc(cc1)OC)CC(C)C
| 0.017
| 7.769551
|
COc1ccc(S(=O)(=O)N(CC(=O)N=O)CC(C)C)cc1
| 0.804841
|
[C][O][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][=O][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1]
|
SMENFQKVEKIGEYGVVYKARNKLTGEVVALKKIRLDTETEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYTHEVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVP
|
N#Cc1cnc(nc1c1sc(nc1C)NC)Nc1cccc(c1)C(=O)N1CCOCC1
| 0.147
| 6.832683
|
CNc1nc(C)c(-c2nc(Nc3cccc(C(=O)N4CCOCC4)c3)ncc2C#N)s1
| 0.204826
|
[C][N][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][=Branch1][C][=N][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][=N][C][=C][Ring2][Ring1][Branch1][C][#N][S][Ring2][Ring1][=N]
|
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
[TeH]C[C@@H](COc1ccc(cc1)S(=O)(=O)N)O
| 0.00062
| 9.207608
|
NS(=O)(=O)c1ccc(OC[C@@H](O)C[TeH])cc1
| 1.72584
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][O][C][C@@H1][Branch1][C][O][C][TeH1][C][=C][Ring1][N]
|
YRYTGKLRPHYPLMPTRPVPSYIQRPDYADHPLGMSESEQALKGTSQIKLLSSEDIEGMRLVCRLAREVLDVAAGMIKPGVTTEEIDHAVHLACIARNCYPSPLNYYNFPKSCCTSVNEVICHGIPDRRPLQEGDIVNVDITLYRNGYHGDLNETFFVGEVDDGARKLVQTTYECLMQAIDAVKPGVRYRELGNIIQKHAQANGFSVVRSYCGHGIHKLFHTAPNVPHYAKNKAVGVMKSGHVFTIEPMICEGGWQDETWPDGWTAVTRDGKRSAQFEHTLLVTDTGCEILTRRLDSARPHFMS
|
OCC[NH+]1CCN(CC1)c1nc(nc(c1Cl)C)c1ccccn1
| 0.59
| 6.229148
|
Cc1nc(-c2ccccn2)nc(N2CC[NH+](CCO)CC2)c1Cl
| -0.181706
|
[C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][=C][N][C][C][NH1+1][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][=C][Ring2][Ring1][Branch1][Cl]
|
QPRKKRPEDFKFGKILGEGSFSTVVLARELATSREYAIKILEKRHIIKENKVPYVTRERDVMSRLDHPFFVKLYFTFQDDEKLYFGLSYAKNGELLKYIRKIGSFDETCTRFYTAEIVSALEYLHGKGIIHRDLKPENILLNEDMHIQITDFGTAKVLSSFVGTAQYVSPELLTEKSACKSSDLWALGCIIYQLVAGLPPFRAGNEYLIFQKIIKLEYDFPEKFFPKARDLVEKLLVLDATKRLGCEEMEGYGPLKAHPFFESVTWENLHQQTPPKL
|
O=c1[nH]cnc2c1cccc2
| 345
| 3.462181
|
O=c1[nH]cnc2ccccc12
| -1.953802
|
[O][=C][NH1][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1]
|
MDFQNFVATLESFKDLKSGISGSRIKKLTTYALDHIDIESKIISLIIDYSRLCPDSHKLGSLYIIDSIGRAYLDETRSSSNKPGTCAHAINTLGEVIQELLSDAIAKSNQDHKEKIRMLLDIWDRSGLFQKSYLNAIRSKCF
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@H](O)C)[C@H](CC)C)Cc1ccc(cc1)O)CCC(=O)O)CCSC)CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)[NH3+])CC(=O)O)Cc1ccc(cc1)O
| 7.65
| 5.116339
|
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]([NH3+])CC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)O
| -0.894401
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][#Branch2][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][S][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O]
|
KPRGFARGLEPERIIGATDSSGELMFLMKWKNSDEADLVPAKEANVKCPQVVISFYEERLTWHSYP
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CO)CC(C)C)CCCNC(=N)N)CCCNC(=N)N)[C@H](CC)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)[NH3+])CC(=O)N)CO)CC(C)C)Cc1ccc(cc1)O
| 0.18
| 6.744727
|
CC[C@H](C)[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])[C@@H](C)O)C(C)C)C(C)C)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O
| 0.148495
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][#Branch2][O][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][S][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch2][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][O]
|
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGSLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMGSERDVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWS
|
N#C[C@@H]1CN(C1)C(=O)[C@H](NC(=O)C1=CN=C2[C@@H]1N=C(C=N2)c1nn(c2c1ccc(c2)F)C)C
| 0.0006
| 9.221849
|
C[C@@H](NC(=O)C1=CN=C2N=CC(c3nn(C)c4cc(F)ccc34)=N[C@H]12)C(=O)N1CC(C#N)C1
| 1.73496
|
[C][C@@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][C][Branch2][Ring1][Ring2][C][=N][N][Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][O][Ring1][#Branch1][=N][C@H1][Ring2][Ring1][Ring2][Ring1][P][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][#N][C][Ring1][=Branch1]
|
VPANEQISQLASLVAASKYLRVQCERSDLPDDGTILKTAVNVAVQKGWDTGRYQSLPQLSENLYQGLLKDGTPKATQCSSFNRTMTPFLDAMRTV
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)O)Cc1ccc(cc1)O)Cc1ccccc1)CC(=O)O)CO)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CCCNC(=N)N)[NH3+])Cc1ccccc1)CCCNC(=N)N)CCC(=O)N)CCC(=O)N)CO)CO)C
| 0.055
| 7.259637
|
CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CCCNC(=N)N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)O
| 0.478268
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][#Branch2][Ring1][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][C][N][C][=Branch1][C][=N][N][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
|
VKPNYALKFTLAGHTKAVSSVKFSPNGEWLASSSADKLIKIWGAYDGKFEKTISGHKLGISDVAWSSDSNLLVSASDDKTLKIWDVSSGKCLKTLKGHSNYVFCCNFNPQSNLIVSGSFDESVRIWDVKTGKCLKTLPAHSDPVSAVHFNRDGSLIVSSSYDGLCRIWDTASGQCLKTLIDDNPPVSFVKFSPNGKYILAATLDNTLKLWDYSKGKCLKTYTGHKNEKYCIFANFSVTGGKWIVSGSEDNLVYIWNLQTKEIVQKLQGHTDVVISTACHPTENIIASAALENDKTIKLWKSDC
|
[NH3+]CCCC[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[NH3+])CO)C)CCCNC(=N)N)C)CCC(=O)O
| 2.03
| 5.692504
|
C[C@H](NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)C[NH3+])C(=O)O
| -0.525398
|
[C][C@H1][Branch2][#Branch1][N][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][NH3+1][C][=Branch1][C][=O][O]
|
AAGRRGSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
CCCN(C(=O)c1cc(C)cc(c1)C(=O)N[C@H]([C@@H](C[NH2+]Cc1cccc(c1)OC)O)Cc1cc(F)cc(c1)F)CCC
| 0.008
| 8.09691
|
CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1
| 1.014497
|
[C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring2][O][C][=Branch1][C][=O][N][C@@H1][Branch1][S][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=C][Ring2][Ring1][P]
|
DVLMTQTPLSLPVSLGDQASISCRSSQTIVHSNGKIYLEWYLQKPGQSPKLLIYRVSKRFSGVPDRFSGSGSGTDFTLKISRVEAEDLGVYYCFQGSHVPWTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYPKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNR
|
NC(=N)NCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](CC(=O)O)[NH3+]
| 0.88
| 6.055517
|
C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)O)[C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)O
| -0.292907
|
[C][C@H1][Branch2][Branch1][=Branch2][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
|
MVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVTSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVRTAAVEGPFVTLDMEDCGYNIPQTDESRSHHHH
|
CCCc1scc(c1C[C@@H](c1[nH]ccc(=O)n1)/N=C/1\NC(C)(C)Cc2c1ccc(c2)Cl)C1=CN=NC1
| 0.406
| 6.391474
|
CCCc1scc(C2=CN=NC2)c1C[C@H](/N=C1\NC(C)(C)Cc2cc(Cl)ccc21)c1nc(=O)cc[nH]1
| -0.077745
|
[C][C][C][C][S][C][=C][Branch1][Branch2][C][=C][N][=N][C][Ring1][Branch1][C][=Ring1][#Branch2][C][C@H1][Branch2][Ring1][=Branch2][/N][=C][\N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][=N][C][=N][C][=Branch1][C][=O][C][=C][NH1][Ring1][#Branch1]
|
STAIFSDRYKGQRVLGKGSFGEVILCKDKITGQECAVKVISKRQVKQKTDKESLLREVQLLKQLDHPNIMKLYEFFEDKGYYYLVGEVYTGGELFDEIISRKRFSEVDAARIIRQVLSGITYMHKNKIVHRDLKPENLLLESKSKDANIRIIDFGLSTHFEASKKMKDKIGTAYYIAPEVLHGTYDEKCDVWSTGVILYILLSGCPPFNGANEYDILKKVEKGKYTFELPQWKKVSESAKDLIRKMLTYVPSMRISARDALDHEWIQTYTKEQISVDVPSLDNAILNIRQFQGTQKLAQAALLYMGSKLTSQDETKELTAIFHKMDKNGDGQLDRAELIEGYKELMKSMLDASAVEHEVDQVLDAVDFDKNGYIEYSEFVTVAMDRKTLLSRERLERAFRMFDSDNSGKISSSELATIFGVSDVDSETWKNVLAEVDKNNDGEVDFDEFQQMLLKLCGN
|
CCOc1ccc2c(c1)ccc(c2)c1nn(c2c1c(N)ncn2)C[C@@H]1CC[N@H+](CC1)C
| 0.0026
| 8.585027
|
CCOc1ccc2cc(-c3nn(CC4CC[NH+](C)CC4)c4ncnc(N)c34)ccc2c1
| 1.32711
|
[C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][S][C][=N][N][Branch1][=N][C][C][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N]
|
PTIFEERHLKYISQLGKGNFGSVELCRYDPLGDNTGALVAVKQLQHSGPDQQRDFQREIQILKALHSDFIVKYRGVSYGPLRLVMEYLPSGCLRDFLQRHRARLDASRLLLYSSQICKGMEYLGSRRCVHRDLAARNILVESEAHVKIADFGLAKLLPLDKDYYVVREPGQSPIFWYAPESLSDNIFSRQSDVWSFGVVLYELFTYCDKSCSPSAEFLRMMVPALSRLLELLEEGQRLPAPPACPAEVHELMKLCWAPSPQDRPSFSALGPQLDMLWSGSR
|
C[C@@H](C(O)(C)C)NC(=O)C1=CN=C2[C@@H]1N=C(C=N2)C1CC1
| 0.017
| 7.769551
|
C[C@H](NC(=O)C1=CN=C2N=CC(C3CC3)=N[C@H]12)C(C)(C)O
| 0.804841
|
[C][C@H1][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C@H1][Ring1][N][Ring1][=Branch2][C][Branch1][C][C][Branch1][C][C][O]
|
PFPLTSMDKAFITVLEMTPVLGTEIINYRDGMGRVLAQDVYAKDNLPPFPASVKDGYAVRAADGPGDRFIIGESQAGEQPTQTVMPGQVMRVTTGAPIPCGADAVVQVEDTELIRESDDGTEELEVRILVQARPGQDIRPIGHDIKRGECVLAKGTHMGPSEIGLLATVGVTEVEVNKFPVVAVMSTGNELLNPEDDLLPGKIRDSNRSTLLATIQEHGYPTINLGIVGDNPDDLLNALNEGISRADVIITSGGEKDYLKQVLDIDLHAQIHFGRVFMKPGLPTTFATLDIDGVRKIIFALPGNPVSAVVTCNLFVVPALRKMQGILDPRPTIIKARLSCDVKLDPRPEYHRCILTWHHQEPLPWAQSTGNSSRLMSMRSANGLLMLPPKTEQYVELHKGEVVDVMVIGRL
|
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)O)Cc1ccc(cc1)O)[C@H](O)C)[C@H](O)C)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH3+])CC(=O)N)C
| 190
| 3.721246
|
CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)[C@@H](C)O)C(C)C
| -1.787884
|
[C][C][C@H1][Branch1][C][C][C@H1][Branch2][Ring1][P][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@@H1][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C@H1][Branch2][Branch1][Ring1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][Branch1][C][C][C]
|
YQLTCYFTNWAQYRPGLGRFMPDDINPCLCTHLIYAFAGMQNNEITTIEWNDVTLYQAFNGLKNKNSQLKTLLAIGGWNFGTAPFTAMVSTPENRQTFITSVIKFLRQYEFDGLDFDWEYPGSRGSPPQDKHLFTVLVQEMREAFEQEAKQINKPRLMVTAAVAAGISNIQSGYEIPQLSQYLDYIHVMTYDLHGSWEGYTGENSPLYKYPTDTGSNAYLNVDYVMNYWKDNGAPAEKLIVGFPTYGHNFILSNPSNTGIGAPTSGAGPAGPYAKESGIWAYYEICTFLKNGATQGWDAPQEVPYAYQGNVWVGYDNVKSFDIKAQWLKHNKFGGAMVWAIDLDDFTGTFCNQGKFPLISTLKKALGLQSASCTAPA
|
CC1=NC2=CC=CCC2=C1C[NH+]1CCN(CC1)c1ccccn1
| 0.7
| 6.154902
|
CC1=NC2=CC=CCC2=C1C[NH+]1CCN(c2ccccn2)CC1
| -0.229257
|
[C][C][=N][C][=C][C][=C][C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][NH1+1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N]
|
SPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR
|
CCn1ccn(c(=O)c1=O)C(=O)N[C@H](c1ccc(cc1)O)C(=O)NCB(O)O
| 17
| 4.769551
|
CCn1ccn(C(=O)N[C@@H](C(=O)NCB(O)O)c2ccc(O)cc2)c(=O)c1=O
| -1.1165
|
[C][C][N][C][=C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C@@H1][Branch1][N][C][=Branch1][C][=O][N][C][B][Branch1][C][O][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][Ring2][Ring1][=Branch2][=O]
|
WEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLDDEYTSSVGSKFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMD
|
C[N@@H+]1CCN(CC1)C(=O)c1ccc(cc1)[C@H]1N=c2c(=C1)c(ncn2)c1cccc(c1C)NC(=O)c1ccc(cc1)C(C)(C)C
| 0.013
| 7.886057
|
Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc2c1=C[C@@H](c1ccc(C(=O)N3CC[NH+](C)CC3)cc1)N=2
| 0.879456
|
[C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][=C][C][=C][Ring2][Ring1][Ring1][C][=N][C][=N][C][C][Ring1][=Branch1][=C][C@@H1][Branch2][Ring1][#Branch2][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][NH1+1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][N][=Ring2][Ring1][Ring2]
|
APPTLWSRVTKFGSGWGFWVSPTVFITTTHVVPTGVKEFFGEPLSSIAIHQAGEFTQFRFSKKMRPDLTGMVLEEGCPEGTVCSVLIKRDSGELLPLAVRMGAIASMRIQRLVHGQSGMLLTGANAKGMDLGTIPGDCGAPYVHKRGNDWVVCGVHAAATKSGNTVVCAVQA
|
OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](n1ccoc1=O)CC(C)C
| 15.3
| 4.815309
|
CC(C)C[C@@H](C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)n1ccoc1=O
| -1.087195
|
[C][C][Branch1][C][C][C][C@@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][C@@H1][C][C][N][C][Ring1][Branch1][=O][N][C][=C][O][C][Ring1][Branch1][=O]
|
PKYTKSVLKKGDKTNFPKKGDVVHCWYTGTLQDGTVFDTNIQTSAKKKKNAKPLSFKVGVGKVIRGWDEALLTMSKGEKARLEIEPEWAYGKKGQPDAKIPPNAKLTFEVELVDID
|
CO[C@@H]1C[C@@H](CC[C@H]1O)C[C@H]([C@H]1OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C
| 0.0009
| 9.045757
|
CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
| 1.622183
|
[C][O][C@H1][C][C@@H1][C][C][C@@H1][Branch1][C][C][C@@][Branch1][C][O][Branch1][Ring2][O][Ring1][Branch2][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch1][C@H1][Branch1][C][C][C][C@@H1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][Ring1][O][C][C][Ring1][=Branch2][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring1][O][C][C][=Branch1][C][=O][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][-/Ring2][Branch1][=C][C]
|
QHKVLKTVKVTEQLKHCSEILKEMLAKKHLPYAWPFYNPVDADALGLHNYYDVVKNPMDLGTIKGKMDNQEYKDAYEFAADVRLMFMNCYKYNPPDHEVVAMARTLQDVFELHFAKIPDEPIES
|
CC(C[C@@H](C(=O)N[C@H](C(=O)N)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C)CCCNC(=N)N)CCCCNC(=O)C)CCC(=O)N)C
| 251
| 3.600326
|
CC(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
| -1.865327
|
[C][C][=Branch1][C][=O][N][C][C][C][C][C@H1][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][N][=O]
|
ELPEDPRWELPRDRLVLGKPLGEGAFGQVVLAEAIGLDKDKPNRVTKVAVKMLKSDATEKDLSDLISEMEMMKMIGKHKNIINLLGACTQDGPLYVIVEYASKGNLREYLQARRPPGEEQLSSKDLVSCAYQVARGMEYLASKKCIHRDLAARNVLVTEDNVMKIADFGLARIDYYKKTTNGRLPVKWMAPEALFDRIYTHQSDVWSFGVLLWEIFTLGGSPYPGVPVEELFKLLKEGHRMDKPSNCTNELYMMMRDCWHAVPSQRPTFKQLVEDLDRIVALTSNQE
|
COc1cc(CC[C@@H]2N=NC(=C2)NC(=O)c2ccc(cc2)N2C[C@H](C)[NH2+][C@@H](C2)C)cc(c1)OC
| 0.0002
| 9.69897
|
COc1cc(CC[C@H]2C=C(NC(=O)c3ccc(N4C[C@H](C)[NH2+][C@H](C)C4)cc3)N=N2)cc(OC)c1
| 2.040531
|
[C][O][C][=C][C][Branch2][Ring2][O][C][C][C@H1][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][C][NH2+1][C@H1][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][=C][N][=N][Ring2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][S]
|
LRDGMLVGLGNPLLDISAVVEKDLLNKYDMQPNNAILAEEKHMPMYQELIEKYQAEYIAGGSVQNSLRVAQWILQRPRTAIFFGCVGQDEYARILEERATSNGVNVQYQRSATSPTGTCAVLVTGTQRSLCANLAAANDFTPEHLRSDGNRAYLQGAQFFYVSGFFFTVSFESALSVAKEAAATGRMFMMNLSAPFVPQFYKNNLEEIFPYVDVLFGNETEAIALAKEFNYGTEDLREIGKRIAALPKENGKRKRIVIITQGSDPVLLIEAGTDNVREFPVQKLATNGAGDAFVGGFLAQLLQSRTVDVCIKCGIWAAREIIQRSGCTFEGEPSF
|
O[C@@H]1[C@@H](CO[P@@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]2O[C@H]([C@@H]([C@@H]2O)O)n2cnc3c2ncnc3N)O)O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 0.86
| 6.065502
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O
| -0.286513
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Branch1][P][C][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][P@][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][#Branch2][O]
|
RMVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLSTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMNKGSLLDFLKGETGKYLRLPQLVDMSAQIASGMAYVERMNYVHRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKEPEERPTFEYLQAFLEDYFTSTEPQYQP
|
O[C@@H]1[C@@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2N
| 30
| 4.522879
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
| -1.274481
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P@@][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O]
|
SHHWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
O=C(c1ccc(cc1)S(=O)(=O)N)CSc1nc(C)cc(n1)C
| 0.052
| 7.283997
|
Cc1cc(C)nc(SCC(=O)c2ccc(S(N)(=O)=O)cc2)n1
| 0.493869
|
[C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Branch1]
|
KVTCLVCRKGDNDEFLLLCDGCDRGCHIYCHRPKMEAVPEGDWFCTVCLAQQV
|
CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])C)CCC[NH3+])C)C)C
| 0.3
| 6.522879
|
CC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC[NH3+])NC(=O)[C@H](C)[NH3+])[C@@H](C)O)[C@@H](C)O)C(=O)O
| 0.006413
|
[C][C][C@H1][Branch2][=Branch1][=C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Branch1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][Branch1][C][C][C][NH3+1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][NH3+1][C@@H1][Branch1][C][C][O][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][O]
|
QANLMRLKSDLFNRSPMYPGPTKDDPLTVTLGFTLQDIVKVDSSTNEVDLVYYEQQRWKLNSLMWDPNEYGNITDFRTSAADIWTPDITAYSSTRPVQVLSPQIAVVTHDGSVMFIPAQRLSFMCDPTGVDSEEGVTCAVKFGSWVYSGFEIDLKTDTDQVDLSSYYASSKYEILSATQTRQVQHYSCCPEPYIDVNLVVKFRER
|
O=C(c1ccccc1)O[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2
| 20
| 4.69897
|
O=C(O[C@@H]1C[C@@H]2CC[C@H](C1)[NH2+]2)c1ccccc1
| -1.161704
|
[O][=C][Branch1][S][O][C@@H1][C][C@@H1][C][C][C@H1][Branch1][Ring2][C][Ring1][#Branch1][NH2+1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
|
LLEYDYEYDENGDRVVLGKGTYGIVYAGRDLSNQVRIAIKEIPEPLHEEIALHKHLKHKNIVQYLGSFSENGFIKIFMEQVPGGSLSALLRSKWGPLKDNEQTIGFYTKQILEGLKYLHDNQIVHRDIKGDNVLINTYSGVLKISDFGTSKRLEFTGTLQYMAPEIIDKGPRGYGKAADIWSLGCTIIEMATGKPPFYELGEPQAAMFKVGMFKVHPEIPESMSAEAKAFILKCFEPDPDKRACANDLLVDEFLKV
|
O=C(c1ccc(cc1)C(C)(C)C)Nc1cn2c(n1)ccc(c2)c1c[nH]nc1
| 0.00631
| 8.199971
|
CC(C)(C)c1ccc(C(=O)Nc2cn3cc(-c4cn[nH]c4)ccc3n2)cc1
| 1.080502
|
[C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][N][C][=C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][Ring1][O][=N][Ring1][=C][C][=C][Ring2][Ring1][#Branch1]
|
EFQDWPIVRIAAHLPDLIVYGHFSPERPFMDYFDGVLMFVDISGFTAMTEKFSSAMYMDRGAEQLVEILNYHISAIVEKVLIFGGDILKFAGDALLALWRVERKQLKNIITVVIKCSLEIHGLFETQEWEEGLDIRVKIGLAAGHISMLVFGDETHSHFLVIGQAVDDVRLAQNMAQMNDVILSPNCWQLCDRSMIEIESVPDQRAVKVNFLKPPPNFNFDEFFTKCTTFMHYYPSGEHKNLLRLATLKPDPELEMSLQKYVMESILKQIDNKQLQGYLSELRPVTIVFVNLMFEDQDKAEEIGPAIQDAYMHITSVLKIFQGQINKVFMFDKGCSFLCVFGFPGEKVDELTHALECAMDIFDFCSQVHKIQTVSIGVASGIVFCGIVGHTVRHEYTVIGQKVNLAARMMMYYPGIVTCDSVTYNGSNLPAYFFKELPKKVMKGVADSGPLYQYWGRTEK
|
Clc1cc(nc(n1)N)N(C1CC1)Cc1cccs1
| 3.3
| 5.481486
|
Nc1nc(Cl)cc(N(Cc2cccs2)C2CC2)n1
| -0.660544
|
[N][C][=N][C][Branch1][C][Cl][=C][C][Branch1][P][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][Ring1][P]
|
APADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQ
|
O=CN1C[C@@H](CC[C@H]1C(=O)NC1CC[NH2+]CC1)[NH2+]OS(=O)(=O)O
| 0.465
| 6.332547
|
O=CN1C[C@H]([NH2+]OS(=O)(=O)O)CC[C@H]1C(=O)NC1CC[NH2+]CC1
| -0.115484
|
[O][=C][N][C][C@H1][Branch1][O][NH2+1][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][C@H1][Ring1][N][C][=Branch1][C][=O][N][C][C][C][NH2+1][C][C][Ring1][=Branch1]
|
GFILAAMGSAVGLGNIWRFSYVTGENGGAAFLLVYLGFIALIGIPIVLAEFTIGRRAQSDAVGSFEKLAPGKPWKVAGLMGVAAGFLILSFYGVIAGWILFYLFNYITGQLWSAPAEGFGGFFEGFIANPTLPLFWQALFMIATIWIVAIGVKKGIERSNKILMPLLGVLLIALAIYSLTLGGAKEGLAFLFSPDWSALKDPGVYLAAISQAFFTLSLGMGALITYGSYVSKDSRLPGAAVSVAGLDTAFAIIAGIMIFPAVFALGLSPSGGPGLVFVVLPDIFDSIRLGPIVGIAFFILLGAAALSSAVSLLEVPVAYFMRKFDWSRKQAAITLGVIITLLGIPSSLSFGVLGEVTIIPGLNIFDSVDFIASSVFLPLGGMIIALFIGWGWKTSDALAESDLTDSVWGKLWILSLRFIAPIAILIVFLSAFQ
|
OC(=O)[C@H](CC1=CN=C2[C@@H]1C=CC=C2)[NH3+]
| 4.8
| 5.318759
|
[NH3+][C@@H](CC1=CN=C2C=CC=C[C@H]12)C(=O)O
| -0.764762
|
[NH3+1][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][=C][C@H1][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O]
|
GFREMPGGPVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDFHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHEIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYGD
|
O=NC(=O)[C@H](N(S(=O)(=O)c1ccc(cc1)OC)Cc1cccnc1)C(C)C
| 0.002
| 8.69897
|
COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@@H](C(=O)N=O)C(C)C)cc1
| 1.400084
|
[C][O][C][=C][C][=C][Branch2][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch1][C][=Branch1][C][=O][N][=O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][=Branch2]
|
LESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLHS
|
C[N@@H+]1CC[N@H+](CC1)Cc1[nH]c(=O)c2c(n1)c1cc(Br)ccc1o2
| 0.027
| 7.568636
|
C[NH+]1CC[NH+](Cc2nc3c(oc4ccc(Br)cc43)c(=O)[nH]2)CC1
| 0.676165
|
[C][NH1+1][C][C][NH1+1][Branch2][Ring1][=N][C][C][=N][C][=C][Branch1][#C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][=Branch1][C][=O][NH1][Ring1][#C][C][C][Ring2][Ring1][=Branch1]
|
GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHVHDEFRTAAVEGPFVTLDMEDCGYNI
|
N#Cc1ccc(s1)[C@@]12CN(C[C@H]2C(=O)N(C(=N)N1)C)c1nc(C)c(c(n1)NC)F
| 0.336
| 6.473661
|
CNc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(C#N)s3)C2)nc(C)c1F
| -0.025108
|
[C][N][C][=N][C][Branch2][Ring2][Branch1][N][C][C@H1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=N][N][C@@][Ring1][=Branch2][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][#N][S][Ring1][#Branch1][C][Ring2][Ring1][Ring1][=N][C][Branch1][C][C][=C][Ring2][Ring1][#Branch2][F]
|
DDEYTKLLHDGIQPVAAIDSNFASFTYTPRSLPEDDTSMAILSMLQDMNFINNYKIDCPTLARFCLMVKKGYRDPPYHNWMHAFSVSHFCYLLYKNLELTNYLEDIEIFALFISCMCHDLDHRGTNNSFQVASKSVLAALYSSEGSVMERHHFAQAIAILNTHGCNIFDHFSRKDYQRMLDLMRDIILATDLAHHLRIFKDLQKMAEVGYDRNNKQHHRLLLCLLMTSCDLSDQTKGWKTTRKIAELIYKEFFSQGDLEKAMGNRPMEMMDREKAYIPELQISFMEHIAMPIYKLLQDLFPKAAELYERVASNREHWTKVSHKFTIRGLPSNNSLDFL
|
COc1cc(ccc1OC)Cc1nn2c(nc(c2c(=O)[nH]1)C)[C@H]([C@H](O)C)CCCc1ccccc1
| 0.0047
| 8.327902
|
COc1ccc(Cc2nn3c([C@@H](CCCc4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
| 1.162435
|
[C][O][C][=C][C][=C][Branch2][Ring2][=N][C][C][=N][N][C][Branch2][Ring1][Ring2][C@@H1][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][=N][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][#C][O][C]
|
MENFQKVEKIGEGTYGVVYKARNKLTGEVVALKKIRLTEGVPSTAIREISLLKELNHPNIVKLLDVIHTENKLYLVFEFLHQDLKKFMDASALTGIPLPLIKSYLFQLLQGLAFCHSHRVLHRDLKPQNLLINTEGAIKLADFGLARAFGVPVRTYVVTLWYRAPEILLGCKYYSTAVDIWSLGCIFAEMVTRRALFPGDSEIDQLFRIFRTLGTPDEVVWPGVTSMPDYKPSFPKWARQDFSKVVPPLDEDGRSLLSQMLHYDPNKRISAKAALAHPFFQDVTKPVPHLR
|
COc1cc2c(cc1OC)ncn2c1cc(c(s1)C(=O)N)O[C@@H](c1ccccc1Cl)C
| 1.58
| 5.801343
|
COc1cc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2cc1OC
| -0.455692
|
[C][O][C][=C][C][N][=C][N][Branch2][Ring1][S][C][=C][C][Branch1][#C][O][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][=Branch1][C][Branch1][C][N][=O][S][Ring2][Ring1][C][C][=Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][O][O][C]
|
RTSIEQRSNAVSQVLLGIFSYVRWPKEPAVLQLCVVGPTEYADGLLRGMVQANGRRVHAERRAVDNPDLGTLCNVIYLGVVDERERQQVFRSLAGHPVLSISERGTECSVGSMFCLNVGGPRITFEANLDSIARSGVRVHPSVLKLARRQATP
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1[nH]c(=N)[nH]c2=O)COP(=O)(O)O
| 19,100
| 1.718967
|
N=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1
| -3.070238
|
[N][=C][NH1][C][=Branch1][C][=O][C][N][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O][C][=Ring2][Ring1][C][NH1][Ring2][Ring1][#Branch1]
|
EPRPNEECLQILGNAEKGAKFLSDAEIIQLVNAKHIPAYKLETLIETHERGVSIRRQLLSKKLSEPSSLQYLPYRDYNYSLVMGACCENVIGYMPIPVGVAGPLCLDEKEFQVPMATTEGCLVASTNRGCRAIGLGGGASSRVLADGMTRGPVVRLPRACDSAEVKAWLETSEGFAVIKEAFDSTSRFARLQKLHTSIAGRNLYIRFQSRSGDAMGMNMISKGTEKALSKLHEYFPEMQILAVSGNYCTDKKPAAINWIEGRGKSVVCEAVIPAKVVREVLKTTTEAMIEVNINKNLVGSAMAGSIGGYNAHAANIVTAIYIACGQDAAQNVGSSNCITLMEASGPTNEDLYISCTMPSIEIGTVGGGTNLLPQQACLQMLGVQGACKDNPGENARQLARIVCGTVMAGELSLMAALAAG
|
O[C@@H](C[C@H](CC(=O)O)O)CCc1c(C(C)C)c(nn1c1ccc(cc1)F)C(=O)N([C@@H](c1ccccc1)C)C
| 0.0015
| 8.823909
|
CC(C)c1c(C(=O)N(C)[C@H](C)c2ccccc2)nn(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)O
| 1.480101
|
[C][C][Branch1][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring2][Ring1][Branch2][C][C][C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O]
|
APNQALLRILKETEFKKIKVLGSGAFGTVYKGLWIPEGEKVKIPVAIKELREATSPKANKEILDEAYVMASVDNPHVCRLLGICLTSTVQLIMQLMPFGCLLDYVREHKDNIGSQYLLNWCVQIAKGMNYLEDRRLVHRDLAARNVLVKTPQHVKITDFGRAKLVPIKWMALESILHRIYTHQSDVWSYGVTVWELMTFGSKPYDGIPASEISSILEKGERLPQPPICTIDVYMIMVKCWMIDADSRPKFRELIIEFSKMARDPQRYLVIQGDESNFYRALMDEEDMDDVVDADEYL
|
OCCOCCn1ccc2c1c(ncn2)Nc1ccc(c(c1)Cl)Oc1cccc(c1)NC(=O)NC1CCCCC1
| 0.019
| 7.721246
|
O=C(Nc1cccc(Oc2ccc(Nc3ncnc4ccn(CCOCCO)c34)cc2Cl)c1)NC1CCCCC1
| 0.773904
|
[O][=C][Branch2][Branch1][C][N][C][=C][C][=C][C][Branch2][Ring2][Branch1][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][C][=C][N][Branch1][#Branch1][C][C][O][C][C][O][C][Ring1][#C][=Ring1][O][C][=C][Ring2][Ring1][=Branch1][Cl][=C][Ring2][Ring1][=C][N][C][C][C][C][C][C][Ring1][=Branch1]
|
STKVVNVAVIGAGVVGSAFLDQLLAMKSTITYNLVLLAEAERSLISKDFSPLNVGSDWKAALAASTTKTLPLDDLIAHLKTSPKPVILVDNTSSAYIAGFYTKFVENGISIATPNKKAFSSDLATWKALFSNKPTNGFVYHEATVGAGLPIISFLREIIQTGDEVEKIEGIFSGTLSYIFNEFSTSQANDVKFSDVVKVAKKLGYTEPDPRDDLNGLDVARKVTIVGRISGVEVESPTSFPVQSLIPKPLESVKSADEFLEKLSDYDKDLTQLKKEAATENKVLRFIGKVDVATKSVSVGIEKYDYSHPFASLKGSDNVISIKTKRYTNPVVIQGAGAGAAVTAAGVLGDVIKIAQRL
|
CC(c1cc(ccc1O)Sc1ccc(c(c1)C(C)C)O)C
| 2.1
| 5.677781
|
CC(C)c1cc(Sc2ccc(O)c(C(C)C)c2)ccc1O
| -0.534827
|
[C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][S][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][#Branch2][=C][C][=C][Ring1][P][O]
|
GPRTCKDLLDRGHFLSGWHTIYLPDCRPLTVLCDMDTDGGGWTVFQRRVDGSVDFYRDWATYKQGFGSRLGEFWLGNDNIHALTAQGTSELRTDLVDFEDNYQFAKYRSFKVADEAEKYNLVLGAFVEGSAGDSLTFHNNQSFSTKDQDNDLNTGNCAVMFQGAWWYKNCHTSNLNGRYLRGTHGSFANGINWKSGKGYNYSYKVSEMKVRP
|
OP(=O)(OCC[N+](C)(C)C)O
| 4,100
| 2.387216
|
C[N+](C)(C)CCOP(=O)(O)O
| -2.64226
|
[C][N+1][Branch1][C][C][Branch1][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
|
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
|
CNC(=O)[C@H]1Cc2ccc(cc2CN1C(=O)OC(C)(C)C)NS(=O)(=O)O
| 134.8
| 3.87031
|
CNC(=O)[C@H]1Cc2ccc(NS(=O)(=O)O)cc2CN1C(=O)OC(C)(C)C
| -1.692417
|
[C][N][C][=Branch1][C][=O][C@H1][C][C][=C][C][=C][Branch1][#Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][N][Ring1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C]
|
HYIKHPLQNRWALWFFKNDKSKTWQANLRLISKFDTVEDFWALYNHIQLSSNLMPGCDYSLFKDGIEPMWEDEKNKRGGRWLITLNKQQRRSDLDRFWLETLLCLIGESFDDYSDDVCGAVVNVRAKGDKIAIWTTECENREAVTHIGRVYKERLGLPPKIVIGYQSHADTATTKNRFVV
|
OC[C@@H](C(=O)N[C@H](C(=O)N[C@]1(C)CCC/C=C\CCC[C@@](C)(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CCC(=O)N)CC(C)C)CC(C)C)C(=O)N[C@H](C(=O)N)Cc1ccccc1)CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CCCC[NH3+])CCCC[NH3+])CCCNC(=N)N
| 0.0066
| 8.180456
|
CC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@]1(C)CCC/C=C\CCC[C@](C)(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
| 1.068004
|
[C][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][C][=Branch1][C][=O][N][C@][Branch1][C][C][C][C][C][/C][=C][\C][C][C][C@][Branch1][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][Branch2][C][C][C][Branch1][C][N][=O][N][C][Ring2][Branch1][Branch1][=O]
|
AASGVATNTPTANDEEYITPVTIGGTTLNLNFDTGSADLWVFSTELPASQQSGHSVYNPSATGKELSGYTWSISYGDGSSASGNVFTDSVTVGGVTAHGQAVQAAQQISAQFQQDTNNDGLLGLAFSSINTVQPQSQTTFFDTVKSSLAQPLFAVALKHQQPGVYDFGFIDSSKYTGSLTYTGVDNSQGFWSFNVDSYTAGSQSGDGFSGIADTGTTLLLLDDSVVSQYYSQVSGAQQDSNAGGYVFDCSTNLPDFSVSISGYTATVPGSLINYGPSGDGSTCLGGIQSNSGIGFSIFGDIFLKSQYVVFDSDGPQLGFAPQA
|
CNC(=O)C([C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)CC(C)C)O)(F)F
| 0.01
| 8
|
CNC(=O)C(F)(F)[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
| 0.952431
|
[C][N][C][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][C@H1][Branch1][C][O][C@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][C]
|
AKTTQEKFDALKEAGVFSGYPGTTDAKLGQDMTRAEFAKVLVKLFGLKEIHGQYSYKDKNYDAKNWAAPFIEAVTAEGLMQGKDLTKKIFDFNGKITVEEASKTLVTALKLEPVKDAQNKATDWAKGYFEAAVNAGLFSKDANPKANATRAQLVEAAFAADEMSK
|
CO[C@@H]1O[C@@H]2CO[C@](O[C@H]2[C@@H]([C@@H]1NC(=O)C)O)(C)C(=O)O
| 0.029
| 7.537602
|
CO[C@@H]1O[C@@H]2CO[C@](C)(C(=O)O)O[C@H]2[C@H](O)[C@@H]1NC(C)=O
| 0.65629
|
[C][O][C@@H1][O][C@@H1][C][O][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][O][C@H1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][#C][N][C][Branch1][C][C][=O]
|
RLTELREDIDAILEDPALEGAVSGVVVVDTATGEELYSRDGGEQLLPASNMKLFTAAAALEVLGADHSFGTEVAAESAPGRRGEVQDLYLVGRGDPTLSAEDLDAMAAEVAASGVRTVRGDLYADDTWFDSERLVDDWWPEDEPYAYSAQISALTVAHGERFDTGVTEVSVTPAAEGEPADVDLGAAEGYAELDNRAVTGAAGSANTLVIDRPVGTNTIAVTGSLPADAAPVTALRTVDEPAALAGHLFEEALESNGVTVKGDVGLGGVPADWQDAEVLADHTSAELSEILVPFMKFSNNGHAEMLVKSIGQETAGAGTWDAGLVGVEEALSGLGVDTAGLVLNDGSGLSRGNLVTADTVVDLLGQAGSAPWAQTWSASLPVAGESDPFVGGTLANRMRGTAAEGVVEAKTGTMSGVSALSGYVPGPEGELAFSIVNNGHSGPAPLAVQDAIAVRLAEYAGHQAPE
|
BCNC(=O)c1c(OC)cccc1OC
| 1.2
| 5.920819
|
BCNC(=O)c1c(OC)cccc1OC
| -0.379174
|
[B][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C]
|
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
|
NC(=N)C1=CC=C2C(=CC(=N2)c2cccc(c2O)c2ccccc2)C1
| 0.011
| 7.958607
|
N=C(N)C1=CC=C2N=C(c3cccc(-c4ccccc4)c3O)C=C2C1
| 0.925921
|
[N][=C][Branch1][C][N][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][O][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1]
|
AFGRATHAVVRALPESLGQHALRSGEEVDVARAERQHQLYVGVLGSKLGLQVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSMSELEKVDGLLTCCSVLINKK
|
COCCNC(=N)NCCC[C@@H](C(=O)O)[NH3+]
| 25
| 4.60206
|
COCCNC(=N)NCCC[C@H]([NH3+])C(=O)O
| -1.22377
|
[C][O][C][C][N][C][=Branch1][C][=N][N][C][C][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][O]
|
LNPSARIMTFYPTMEEFRNFSRYIAYIESQGAHRAGLAKVVPPKEWKPRASYDDIDDLVIPAPIQQLVTGQSGLFTQYNIQKKAMTVREFRKIANSDKYCTPRYSEFEELERKYWKNLTFNPPIYGADVNGTLYEKHVDEWNIGRLRTILDLVEKESGITIEGVNTPYLYFGMWKTSFAWHTEDMDLYSINYLHFGEPKSWYSVPPEHGKRLERLAKGFFPGSAQSCEAFLRHKMTLISPLMLKKYGIPFDKVTQEAGEFMITFPYGYHAGFNHGFNCAESTNFATRRWIEYGKQAVLCSCRKDMVKISMDVFVRKFQPERYKLWKAGKDNTVIDHTLPTPEAAEFLK
|
OC(=O)CNC(=O)C(=O)O
| 250
| 3.60206
|
O=C(O)CNC(=O)C(=O)O
| -1.864217
|
[O][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
|
GGDTIFGKIIRKEIPAKIIFEDDRCLAFHDISPQAPTHFLVIPKKHISQISVAEDDDESLLGHLMIVGKKCAADLGLNKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMHWPPG
|
O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O
| 0.423
| 6.37366
|
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
| -0.089154
|
[N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
|
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHAFNVEFDDSQDKAVLKGGPLDGTYRLIQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDFGKAVQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLLECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
|
OCCS(=O)(=O)c1c(N[C@H]2CCc3c2cccc3)c(F)c(c(c1F)F)S(=O)(=O)N
| 0.0011
| 8.958607
|
NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(N[C@H]2CCc3ccccc32)c1F
| 1.566368
|
[N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][C][O][C][Branch1][#C][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring2][Ring1][Branch2][F]
|
RLEREQKLKLYQSATQAVFQKRQAGELDESVLELTSQILGANPDFATLWNCRREVLQHLETEKSPEESAALVKAELGFLESCLRVNPKSYGTWHHRCWLLSRLPEPNWARELELCARFLEADERNFHCWDYRRFVAAQAAVAPAEELAFTDSLITRNFSNYSSWHYRSCLLPQLHPQPRLPENVLLKELELVQNAFFTDPNDQSAWFYHRWLLGAGSGRCELSVEKSTVLQSELESCKELQELEPENKWCLLTIILLMRALDPLLYEKETLQYFSTLKAVDPMRAAYLDDLRSKFLLENSVLKMEYA
|
ONC(=O)[C@H](CC1=CN=C2C1=CCC=C2)NC(=O)[C@@H](N(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)C)Cc1ccccc1
| 5.2
| 5.283997
|
CN(C(=O)[C@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1=CN=C2C=CCC=C12)C(=O)NO
| -0.787025
|
[C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][#C][C][C][=C][N][=C][C][=C][C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][O]
|
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