SMILES
stringlengths 6
302
| Name
stringlengths 4
58
| Rep 1
float64 0.1
2.92
| Rep 2
float64 0.1
4.05
| Mean
float64 0.11
3.49
| id
stringlengths 12
12
| inchikey
stringlengths 27
27
| pubchem_name
stringlengths 4
325
⌀ | pubchem_id
float64 19
177M
⌀ | smiles
stringlengths 6
438
| scaffold
stringlengths 5
151
⌀ | mwt
float64 43
2.09k
| clogp
float64 -35.77
17.9
| tpsa
float64 0
1.26k
| is_train
bool 1
class | is_test
bool 1
class | is_validation
bool 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C
|
BRD-K93051667
| 1.152049
| 0.73687
| 0.94446
|
SCB-10775760
|
UCVSNTHCJARTNZ-CUVVAGTFSA-N
|
n-[(5s,6s,9s)-8-[(3-fluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide
| 54,634,107
|
CO[C@@H]1CN(C)C(=O)c2ccc(NS(=O)(=O)c3cn(C)cn3)cc2OC[C@H](C)N(Cc2cccc(F)c2)C[C@@H]1C
|
O=C1NCCCCN(Cc2ccccc2)CCOc2cc(NS(=O)(=O)c3c[nH]cn3)ccc21
| 573.242118
| 3.3662
| 106
| true
| false
| false
|
OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H](CO)O2)CC1
|
BRD-K93065016
| 1.018025
| 0.818743
| 0.918384
|
SCB-10609037
|
BOOCQPOVHQKRMJ-VQTJNVASSA-N
|
2-[4-[9-[(2r,6s)-6-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]purin-6-yl]piperazin-1-yl]ethanol
| 46,948,184
|
OCCN1CCN(c2ncnc3c2ncn3[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H](CO)O2)CC1
|
c1ccc(CN2CCO[C@@H](n3cnc4c(N5CCNCC5)ncnc43)C2)cc1
| 521.236222
| 1.3513
| 103.01
| true
| false
| false
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C
|
BRD-K93100751
| 1.004298
| 1.039018
| 1.021658
|
SCB-31095514
|
QRXMTQJSRFMEAJ-WFXMLNOXSA-N
|
2-(dimethylamino)-n-[[(4s,5r)-8-(3-hydroxy-3-methylbut-1-ynyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide
| 54,623,210
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC(C)(C)O)cc2O[C@H]1CN(C)C(=O)CN(C)C
|
O=S1(=O)NCCCOc2ccccc21
| 495.240307
| 0.5976
| 110.62
| true
| false
| false
|
CC(=O)Oc1cncc(C(=O)O)c1
|
BRD-K93116153
| 0.957017
| 1.107543
| 1.03228
|
SCB-10449319
|
UBYMGSCOQGPLSA-UHFFFAOYSA-N
|
5-(acetyloxy)nicotinic acid
| 770,216
|
CC(=O)Oc1cncc(C(=O)O)c1
|
c1ccncc1
| 181.037508
| 0.7051
| 76.49
| true
| false
| false
|
CC[N+](C)(CC)Cc1ccccc1
|
BRD-K93130882
| 1.223978
| 0.97192
| 1.097949
|
SCB-81907464
|
IVFSNAWJLNNRKU-UHFFFAOYSA-N
|
benzyl-diethyl-methylazanium
| 409,144
|
CC[N+](C)(CC)Cc1ccccc1
|
c1ccccc1
| 178.159026
| 2.673
| 0
| true
| false
| false
|
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C
|
BRD-K93132638
| 1.138481
| 0.993239
| 1.06586
|
SCB-41671374
|
WKEXGOGKUVDBJI-ISCCLHIJSA-N
|
n-[(4r,7s,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-3-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]oxane-4-carboxamide
| 54,636,708
|
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CCOCC3)cc2OC[C@@H](C)N(Cc2cccnc2)C[C@@H]1C
|
O=C1NCCCCN(Cc2cccnc2)CCOc2cc(NC(=O)C3CCOCC3)ccc21
| 524.29987
| 3.4529
| 93.23
| true
| false
| false
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCCCN1CCOCC1
|
BRD-K93148720
| 0.987531
| 1.056413
| 1.021972
|
SCB-25523228
|
BZALQHWMPIGLLK-QRFRQXIXSA-N
|
glytoucan:g75806eo
| 54,639,498
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@H](CO)O1)NCCCN1CCOCC1
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)CO1)NCCCN1CCOCC1
| 468.218427
| 0.9994
| 112.16
| true
| false
| false
|
CCC(=O)N1CCN=C1SC
|
BRD-K93149299
| 0.763796
| 1.003586
| 0.883691
|
SCB-15833732
|
FOVIGSYZYGZUDB-UHFFFAOYSA-N
|
1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)propan-1-one
| 4,644,485
|
CCC(=O)N1CCN=C1SC
|
C1=NCCN1
| 172.067034
| 0.9576
| 32.67
| true
| false
| false
|
NC(=O)NCc1ccccn1
|
BRD-K93157337
| 0.964344
| 0.881561
| 0.922953
|
SCB-40374968
|
UAQLROVGGYZQRC-UHFFFAOYSA-N
|
n-(pyridin-2-ylmethyl)urea
| 705,533
|
NC(=O)NCc1ccccn1
|
c1ccncc1
| 151.074562
| 0.2499
| 68.01
| true
| false
| false
|
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
|
BRD-K93198494
| 1.01173
| 0.916199
| 0.963964
|
SCB-59043077
|
QTNBYNGHMARMRP-ISCCLHIJSA-N
|
(2r)-2-[(4s,5r)-8-(4-methoxyphenyl)-4-methyl-5-[[methyl(oxan-4-ylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
| 54,626,885
|
COc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)CC2CCOCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
|
O=S1(=O)NCC[C@H](CNCC2CCOCC2)Oc2cc(-c3ccccc3)ccc21
| 532.260708
| 3.4892
| 88.54
| true
| false
| false
|
COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCCCN(C)C)[C@@H]1c1ccc(CO)cc1
|
BRD-K93215584
| 0.934046
| 0.97599
| 0.955018
|
SCB-14883424
|
CLQKVWHPBZCCFN-UNVMMQEESA-N
|
(3s,4s)-n-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-2-[(2-methoxyphenyl)methyl]-1-oxo-3h-isoquinoline-4-carboxamide
| 23,975,579
|
COc1ccccc1CN1C(=O)c2ccccc2[C@](Cc2ccccc2I)(C(=O)NCCCN(C)C)[C@@H]1c1ccc(CO)cc1
|
O=C1c2ccccc2C(Cc2ccccc2)[C@H](c2ccccc2)N1Cc1ccccc1
| 717.206355
| 5.7378
| 82.11
| true
| false
| false
|
C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
|
BRD-K93229526
| 0.816981
| 0.988026
| 0.902504
|
SCB-85418834
|
XMADNOJCCWDQTP-ATNBEAFSSA-N
| null | null |
C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)OC[C@H]1CCCN1C(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1
|
O=C(CCC(=O)N1CCC[C@@H]1COC(=O)CCc1ccccc1)NCc1ccccc1
| 578.315601
| 5.0883
| 87.15
| true
| false
| false
|
C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1
|
BRD-K93239251
| 0.815037
| 1.080512
| 0.947775
|
SCB-26568065
|
WJFQGROSAOBBLD-MZSJJGOWSA-N
|
[(2s)-2-[[(2s)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-2-phenylethyl] (2s)-2-[(4-fluorophenyl)methyl]pent-4-enoate
| 44,201,405
|
C=CC[C@@H](CC(=O)N(CCO)Cc1ccccc1)C(=O)N[C@H](COC(=O)[C@@H](CC=C)Cc1ccc(F)cc1)c1ccccc1
|
O=C(CCC(=O)N[C@H](COC(=O)CCc1ccccc1)c1ccccc1)NCc1ccccc1
| 600.299951
| 5.5647
| 95.94
| true
| false
| false
|
N#CCSc1n[nH]c(=O)[nH]c1=O
|
BRD-K93253948
| 1.013005
| 0.879895
| 0.94645
|
SCB-26229271
|
SFIALOKEFSYKOI-UHFFFAOYSA-N
|
2-[(3,5-dioxo-2h-1,2,4-triazin-6-yl)sulfanyl]acetonitrile
| 1,563,786
|
N#CCSc1n[nH]c(=O)[nH]c1=O
|
O=c1cn[nH]c(=O)[nH]1
| 184.005496
| -0.92612
| 102.4
| true
| false
| false
|
Nc1nonc1N1CCCCC1
|
BRD-K93260554
| 0.899015
| 0.899301
| 0.899158
|
SCB-10761645
|
RVSIGDHRHURXCQ-UHFFFAOYSA-N
|
4-piperidin-1-yl-furazan-3-ylamine
| 653,935
|
Nc1nonc1N1CCCCC1
|
c1nonc1N1CCCCC1
| 168.101111
| 0.6421
| 68.18
| true
| false
| false
|
CN(C)CCOc1ccc(C#N)cn1
|
BRD-K93272967
| 1.045686
| 1.032691
| 1.039188
|
SCB-34282869
|
QOQXCHBJASLFFG-UHFFFAOYSA-N
|
6-[2-(dimethylamino)ethoxy]pyridine-3-carbonitrile
| 18,416,274
|
CN(C)CCOc1ccc(C#N)cn1
|
c1ccncc1
| 191.105862
| 0.89368
| 49.15
| true
| false
| false
|
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1
|
BRD-K93317984
| 1.012577
| 0.750162
| 0.88137
|
SCB-10258240
|
POIMGXBASHJMJR-YHUYYLMFSA-N
|
(3s,6as,8s,10as)-n-(3,5-dimethyl-1,2-oxazol-4-yl)-8-[2-(ethylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,660,200
|
CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2c(C)noc2C)O1
|
O=C(Nc1cnoc1)N1CCCOC[C@H]2OCCC[C@@H]21
| 410.216535
| 0.95884
| 126.16
| true
| false
| false
|
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H]1C
|
BRD-K93322769
| 0.590312
| 1.323189
| 0.956751
|
SCB-83777678
|
AHURKXLRCBKEKM-YRNRMSPPSA-N
|
(4r,7s,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-n-propyl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide
| 54,636,611
|
CCCNC(=O)N1C[C@H](C)[C@@H](OC)CN(C)C(=O)c2cc(NS(=O)(=O)CC(F)(F)F)ccc2OC[C@H]1C
|
O=C1NCCCCNCCOc2ccccc21
| 552.22294
| 2.9162
| 117.28
| true
| false
| false
|
C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1cccc(OCCO)c1
|
BRD-K93346230
| 1.021106
| 0.814147
| 0.917626
|
SCB-70580753
|
HQBKISRRVRQNDF-FWEHEUNISA-O
|
4-[[(3s,6r,7s,8as)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]butyl-trimethylazanium
| 23,946,997
|
C[N+](C)(C)CCCCNC(=O)[C@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@H]1c1cccc(OCCO)c1
|
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H](c3ccccc3)CC[C@@H]12
| 537.307147
| 1.6596
| 107.97
| true
| false
| false
|
CC(C)(C)Nc1nc(=O)[nH]c(=O)[nH]1
|
BRD-K93369311
| 1.130861
| 0.964287
| 1.047574
|
SCB-39034989
|
RMGNIWIYFYKTDC-UHFFFAOYSA-N
|
6-(tert-butylamino)-1,3,5-triazine-2,4-diol
| 582,098
|
CC(C)(C)Nc1nc(=O)[nH]c(=O)[nH]1
|
O=c1nc[nH]c(=O)[nH]1
| 184.096026
| -0.3314
| 90.64
| true
| false
| false
|
CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
|
BRD-K93433156
| 0.85039
| 0.774793
| 0.812591
|
SCB-19407139
|
JTHZTCIWZYJSFM-IQLGONJTSA-N
|
((2r,3r,4s)-4-(benzo[d][1,3]dioxol-5-yl)-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2h-pyran-6-yl)(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methanone
| 6,671,119
|
CCO[C@@H]1OC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)=C[C@H](c2ccc3c(c2)OCO3)[C@H]1CCCO
|
O=C(C1=C[C@H](c2ccc3c(c2)OCO3)CCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
| 552.247166
| 3.2374
| 99.16
| true
| false
| false
|
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1Cl
|
BRD-K93441996
| 1.041917
| 0.822018
| 0.931967
|
SCB-97712755
|
GBHLYZFZTJMAFH-XASJVRKQSA-N
|
1-[(2r,3r)-2-[[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
| 46,907,819
|
COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3c(NC(=O)Nc4cccc5ccccc45)cccc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1Cl
|
O=C(Nc1cccc2c1O[C@@H](CNS(=O)(=O)c1ccccc1)CCNC2=O)Nc1cccc2ccccc12
| 680.207148
| 5.6866
| 137.51
| true
| false
| false
|
C[C@@H]1CN(C)S(=O)(=O)CCO1
|
BRD-K93452676
| 0.971838
| 0.932055
| 0.951947
|
SCB-11455826
|
IGLSYSQOTQPLGS-ZCFIWIBFSA-N
| null | null |
C[C@@H]1CN(C)S(=O)(=O)CCO1
|
O=S1(=O)CCOCCN1
| 179.061614
| -0.3333
| 46.61
| true
| false
| false
|
COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1
|
BRD-K93472824
| 1.068662
| 1.008099
| 1.038381
|
SCB-44908730
|
BEHWHUHLLYCNTK-HFQQAWMGSA-N
|
2-methoxyethyl (3r,4s,6r,7r,8s,8as)-8-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
| 6,731,086
|
COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1
|
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@]1(C(=O)Nc3ccc(C#Cc4ccccc4)cc31)[C@H]2c1ccccc1
| 997.378574
| 7.5167
| 162.84
| true
| false
| false
|
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
|
BRD-K93481296
| 1.03291
| 0.704107
| 0.868509
|
SCB-85643875
|
PBBYYGCXAHKQFJ-GOQMLGAYSA-N
|
[(1s,2r,4s,5r,6r,7r,9r,12r)-4,5,12-triacetyloxy-6-(acetyloxymethyl)-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-7-yl] benzoate
| 23,900,068
|
CC(=O)OC[C@]12[C@H](OC(=O)c3ccccc3)C[C@@H]3[C@@H](OC(C)=O)[C@]1(OC3(C)C)[C@H](C)C[C@H](OC(C)=O)[C@@H]2OC(C)=O
|
O=C(O[C@@H]1C[C@H]2CO[C@]3(CCCCC13)C2)c1ccccc1
| 574.241412
| 3.1639
| 140.73
| true
| false
| false
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCCCN1CCOCC1
|
BRD-K93483334
| 1.104554
| 1.191614
| 1.148084
|
SCB-59294432
|
BZALQHWMPIGLLK-XKGZKEIXSA-N
|
glytoucan:g33643sv
| 54,639,499
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2cc(F)ccc2F)[C@@H](CO)O1)NCCCN1CCOCC1
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Nc2ccccc2)CO1)NCCCN1CCOCC1
| 468.218427
| 0.9994
| 112.16
| true
| false
| false
|
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
BRD-K93514204
| 0.95887
| 0.997936
| 0.978403
|
SCB-71471182
|
FFUKDJALHXJAMJ-MTXNFPGFSA-N
|
1-[[(4r,5s)-8-[(3s)-3-hydroxybut-1-ynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-phenylurea
| 54,630,528
|
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)Nc1ccccc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
O=C(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)Nc1ccccc1
| 515.209007
| 2.3514
| 119.41
| true
| false
| false
|
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc(-c3ccccc3N)nn2)cc1
|
BRD-K93518118
| 0.95732
| 1.223964
| 1.090642
|
SCB-65009557
|
KEIFDIOOKFCFDR-VWLOTQADSA-N
| null | null |
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCn2cc(-c3ccccc3N)nn2)cc1
|
O=C(NCCCn1cc(-c2ccccc2)nn1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccccc1
| 518.21001
| 2.93182
| 132
| true
| false
| false
|
CCOP(=O)(CC(=O)O[C@H]1[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H](OC)O[C@@H]1COC(=O)NCCCCCC(=O)NO)OCC
|
BRD-K93554530
| 0.711754
| 0.786968
| 0.749361
|
SCB-33072890
|
AUTHXSWDIZIRRI-CINMTUGUSA-N
| null | null |
CCOP(=O)(CC(=O)O[C@H]1[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H](OC)O[C@@H]1COC(=O)NCCCCCC(=O)NO)OCC
|
O=C(Nc1ccccc1-c1ccccc1)O[C@H]1CCOC[C@H]1OC(=O)Nc1ccccc1-c1ccccc1
| 934.340154
| 7.8962
| 244.61
| true
| false
| false
|
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#Cc3cccnc3)ccc2S1(=O)=O
|
BRD-K93569336
| 0.954987
| 0.99224
| 0.973614
|
SCB-55050973
|
VUQAWKHBIXWQHI-NMMYMHLASA-N
|
2-(dimethylamino)-n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-3-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide
| 54,623,979
|
C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3cccnc3)cc2O[C@H]1CN(C)C(=O)CN(C)C
|
O=S1(=O)NCCCOc2cc(C#Cc3cccnc3)ccc21
| 514.224991
| 1.27
| 103.28
| true
| false
| false
|
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
|
BRD-K93601577
| 1.138164
| 0.938952
| 1.038558
|
SCB-93577096
|
FFPPBJVKANLTPZ-GLDPYIMESA-N
|
4-fluoro-n-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide
| 54,626,001
|
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@@H](C)CN([C@H](C)CO)S2(=O)=O
|
O=S(=O)(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1ccccc1
| 554.155672
| 1.9129
| 113.45
| true
| false
| false
|
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(C)(=O)=O)Oc2cc(-c3cccc(F)c3)ccc2S1(=O)=O
|
BRD-K93635251
| 1.11608
| 0.741563
| 0.928822
|
SCB-43652042
|
DKOVWVASQXGVPX-XFQAVAEZSA-N
|
n-[[(4r,5r)-8-(3-fluorophenyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylmethanesulfonamide
| 54,625,411
|
C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(F)c3)cc2O[C@H]1CN(C)S(C)(=O)=O
|
O=S1(=O)NCCCOc2cc(-c3ccccc3)ccc21
| 500.145107
| 2.1527
| 104.22
| true
| false
| false
|
Fc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
|
BRD-K93638999
| 1.122578
| 1.038637
| 1.080608
|
SCB-28312681
|
YSKDKFKLIRCSKD-UHFFFAOYSA-N
|
2-(4-fluorophenyl)-1h-phenanthro[9,10-d]imidazole
| 699,593
|
Fc1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
|
c1ccc(-c2nc3c4ccccc4c4ccccc4c3[nH]2)cc1
| 312.106277
| 5.6754
| 28.68
| true
| false
| false
|
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
|
BRD-K93644064
| 0.897193
| 0.941432
| 0.919313
|
SCB-73719285
|
MXPRGSBJVJGLKP-ROKPMTFOSA-N
|
2-(dimethylamino)-n-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylphenyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide
| 54,624,625
|
Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)CN(C)C)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1
|
O=S1(=O)NCCCOc2cc(-c3ccccc3)ccc21
| 503.245392
| 2.45062
| 90.39
| true
| false
| false
|
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
|
BRD-K93655379
| 0.82532
| 0.912017
| 0.868669
|
SCB-50359945
|
FEKCRXRPKGMVOW-FHAGJXEFSA-N
|
1-[[(4r,5r)-8-[2-(3-fluorophenyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methyl-3-propylurea
| 54,621,041
|
CCCNC(=O)N(C)C[C@@H]1Oc2cc(C#Cc3cccc(F)c3)ccc2S(=O)(=O)N([C@H](C)CO)C[C@H]1C
|
O=S1(=O)NCCCOc2cc(C#Cc3ccccc3)ccc21
| 531.22032
| 3.0455
| 99.18
| true
| false
| false
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1
|
BRD-K93697231
| 0.974342
| 1.056319
| 1.01533
|
SCB-11200157
|
JNAWISBSOJGFKT-UFYCRDLUSA-N
|
glytoucan:g16914cy
| 54,640,028
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)[C@H](CO)O1)NCCCN1CCOCC1
|
O=C(C[C@@H]1C=C[C@H](NC(=O)Cc2ccccn2)CO1)NCCCN1CCOCC1
| 432.23727
| -0.3466
| 113.02
| true
| false
| false
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1cnccn1
|
BRD-K93700168
| 1.005454
| 0.94221
| 0.973832
|
SCB-40205743
|
NDEAHIKGASTMRW-SUNYJGFJSA-N
|
n-[[(4s,5s)-8-bromo-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyrazine-2-carboxamide
| 54,622,244
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(Br)cc2O[C@@H]1CN(C)C(=O)c1cnccn1
|
O=C(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)c1cnccn1
| 512.072903
| 1.7799
| 112.93
| true
| false
| false
|
CC(=O)ON1C(C)(C)C=C(C(N)=O)C1(C)C
|
BRD-K93710771
| 1.016501
| 0.841551
| 0.929026
|
SCB-58720820
|
ACZCARATKSZDST-UHFFFAOYSA-N
|
3-carbamoyl-2,2,5,5-tetramethyl-3-pyrrolinyl acetate
| 706,798
|
CC(=O)ON1C(C)(C)C=C(C(N)=O)C1(C)C
|
C1=CCNC1
| 226.131742
| 0.749
| 72.63
| true
| false
| false
|
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
|
BRD-K93712755
| 0.9437
| 0.814822
| 0.879261
|
SCB-61501820
|
NVFBPXDALITKAR-GXFPKFJOSA-N
|
[(2s)-3-(1h-indol-3-yl)-2-[[(2s)-2-[2-oxidanylidene-2-[[(2s)-1-oxidanyl-3-phenyl-propan-2-yl]amino]ethyl]pent-4-enoyl]amino]propyl] (2r)-2-[(4-fluorophenyl)methyl]hex-5-enoate
| 44,201,842
|
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1
|
O=C(CCC(=O)N[C@H](COC(=O)CCc1ccccc1)Cc1c[nH]c2ccccc12)NCCc1ccccc1
| 667.34215
| 6.0048
| 120.52
| true
| false
| false
|
Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O
|
BRD-K93733148
| 1.019788
| 1.183171
| 1.101479
|
SCB-51151394
|
WTDSPTSTADXWHD-UHFFFAOYSA-N
|
5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dimethylpyrimidine-2,4-dione
| 7,161,890
|
Cn1cc(S(=O)(=O)N2CCN(c3ccccc3F)CC2)c(=O)n(C)c1=O
|
O=c1[nH]cc(S(=O)(=O)N2CCN(c3ccccc3)CC2)c(=O)[nH]1
| 382.111104
| -0.266
| 84.62
| true
| false
| false
|
CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1
|
BRD-K93746033
| 1.013708
| 0.897104
| 0.955406
|
SCB-10637911
|
AAWTXHFHTWZHGZ-VNQPRFMTSA-N
|
n-[(2s,3s,6r)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-fluorobenzenesulfonamide
| 54,642,100
|
CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2cccc(F)c2)[C@@H](CO)O1
|
O=S(=O)(N[C@H]1CCCOC1)c1ccccc1
| 424.113807
| 0.3419
| 121.8
| true
| false
| false
|
O=C(O)C1CCN(c2ncccn2)CC1
|
BRD-K93752275
| 0.846483
| 0.99527
| 0.920877
|
SCB-62432823
|
DYVXURZASBPYFR-UHFFFAOYSA-N
|
1-(pyrimidin-2-yl)piperidine-4-carboxylic acid
| 2,767,267
|
O=C(O)C1CCN(c2ncccn2)CC1
|
c1cnc(N2CCCCC2)nc1
| 207.100777
| 0.7776
| 66.32
| true
| false
| false
|
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1
|
BRD-K93758674
| 1.022221
| 1.122216
| 1.072219
|
SCB-10371161
|
UTFAIDTVSFBLAI-LDDOYCOJSA-N
|
2-[(3r,6as,8s,10as)-1-(1,3-benzodioxole-5-carbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-methylacetamide
| 54,658,953
|
CNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1
|
O=C(c1ccc2c(c1)OCO2)N1CCCOC[C@H]2OCCC[C@@H]21
| 406.174001
| 0.3009
| 106.56
| true
| false
| false
|
COCC(=O)Nc1ccccc1C(=O)O
|
BRD-K93798506
| 0.997916
| 1.008841
| 1.003378
|
SCB-86518529
|
GHVIQOUJOOXOIN-UHFFFAOYSA-N
|
2-[(methoxyacetyl)amino]benzoic acid
| 836,318
|
COCC(=O)Nc1ccccc1C(=O)O
|
c1ccccc1
| 209.068808
| 0.9697
| 75.63
| true
| false
| false
|
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O
|
BRD-K93811929
| 1.098805
| 0.956214
| 1.02751
|
SCB-88219732
|
GVBZZNYPJIAYSF-CZSZKKDXSA-N
|
n-[[(4r,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n,1-dimethylimidazole-4-sulfonamide
| 54,626,729
|
C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)S(=O)(=O)c1cn(C)cn1
|
O=S(=O)(NC[C@H]1CCNS(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O1)c1c[nH]cn1
| 572.176327
| 1.9092
| 122.04
| true
| false
| false
|
CC(C)CSc1ncnc2scc(-c3ccccc3)c12
|
BRD-K93812437
| 0.975615
| 0.86513
| 0.920373
|
SCB-10123403
|
PEZDHRHIDCQGAK-UHFFFAOYSA-N
|
4-(2-methylpropylthio)-5-phenylthiopheno[2,3-d]pyrimidine
| 845,154
|
CC(C)CSc1ncnc2scc(-c3ccccc3)c12
|
c1ccc(-c2csc3ncncc23)cc1
| 300.075491
| 5.1064
| 25.78
| true
| false
| false
|
CCC(=O)Nc1nc2[nH]c(COC)cc(=O)n2n1
|
BRD-K93827272
| 1.09691
| 0.777007
| 0.936958
|
SCB-42728551
|
RAEBOIRSFSEWBZ-UHFFFAOYSA-N
|
n-[7-hydroxy-5-(methoxymethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]propanamide
| 606,912
|
CCC(=O)Nc1nc2[nH]c(COC)cc(=O)n2n1
|
O=c1cc[nH]c2ncnn12
| 251.101839
| -0.0875
| 101.38
| true
| false
| false
|
CCC(=O)Nc1nc(C(=O)NC)cs1
|
BRD-K93845486
| 1.104731
| 0.908173
| 1.006452
|
SCB-45391115
|
UVDGLBJLQITAQL-UHFFFAOYSA-N
|
n-methyl-2-propionamidothiazole-4-carboxamide
| 16,915,486
|
CCC(=O)Nc1nc(C(=O)NC)cs1
|
c1cscn1
| 213.057198
| 0.8512
| 71.09
| true
| false
| false
|
C(=N/c1nc2ccccc2[nH]1)\N(c1ccccc1)c1ccccc1
|
BRD-K93870198
| 1.136866
| 1.200857
| 1.168861
|
SCB-29286096
|
VTIRWPNEHSYOJH-UHFFFAOYSA-N
|
n'-(1h-benzimidazol-2-yl)-n,n-diphenylmethanimidamide
| 4,007,807
|
C(=N/c1nc2ccccc2[nH]1)\N(c1ccccc1)c1ccccc1
|
C(=N/c1nc2ccccc2[nH]1)\N(c1ccccc1)c1ccccc1
| 312.137497
| 5.061
| 44.28
| true
| false
| false
|
COc1nn(C)cc1C(=O)N1CCN(C)CC1
|
BRD-K93880507
| 0.994822
| 0.976469
| 0.985646
|
SCB-94670420
|
LPPLKDYAUFOOQY-UHFFFAOYSA-N
|
(3-methoxy-1-methyl-1h-pyrazol-4-yl)(4-methylpiperazin-1-yl)methanone
| 16,925,253
|
COc1nn(C)cc1C(=O)N1CCN(C)CC1
|
O=C(c1cn[nH]c1)N1CCNCC1
| 238.142976
| -0.1837
| 50.6
| true
| false
| false
|
CN(C)CC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO
|
BRD-K93923790
| 0.957323
| 1.103396
| 1.03036
|
SCB-40374412
|
MOCCGPTZIRQRMD-BBWFWOEESA-N
|
2-[(2s,5r,6r)-5-[[2-(dimethylamino)acetyl]amino]-6-(hydroxymethyl)oxan-2-yl]-n-(2-piperidin-1-ylethyl)acetamide
| 54,642,075
|
CN(C)CC(=O)N[C@@H]1CC[C@@H](CC(=O)NCCN2CCCCC2)O[C@H]1CO
|
O=C(C[C@@H]1CCCCO1)NCCN1CCCCC1
| 384.273656
| -0.4351
| 94.14
| true
| false
| false
|
O=C(NCc1ccco1)c1nc2ncccn2n1
|
BRD-K93952147
| 0.904281
| 1.072639
| 0.98846
|
SCB-95754755
|
RMMKZBLTXUBAKJ-UHFFFAOYSA-N
|
n-(2-furylmethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
| 821,828
|
O=C(NCc1ccco1)c1nc2ncccn2n1
|
O=C(NCc1ccco1)c1nc2ncccn2n1
| 243.075625
| 0.6473
| 85.32
| true
| false
| false
|
CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1
|
BRD-K93958303
| 0.988476
| 0.809293
| 0.898885
|
SCB-59715318
|
OOAVPCKFZZJXSA-UHFFFAOYSA-N
| null | null |
CC1(C)CC(=O)C(=CNC(CO)(CO)CO)C(=O)C1
|
C=C1C(=O)CCCC1=O
| 271.141973
| -0.8662
| 106.86
| true
| false
| false
|
O=C1NC(=S)NC(=O)C1c1ccccc1
|
BRD-K93974658
| 0.890201
| 0.786222
| 0.838212
|
SCB-77287648
|
YSILWYBOVGFHOQ-UHFFFAOYSA-N
|
5-phenyl-2-thioxodihydro-4,6(1h,5h)-pyrimidinedione
| 805,159
|
O=C1NC(=S)NC(=O)C1c1ccccc1
|
O=C1NC(=S)NC(=O)C1c1ccccc1
| 220.030648
| 0.3011
| 58.2
| true
| false
| false
|
Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1
|
BRD-K93983903
| 0.978125
| 1.019875
| 0.999
|
SCB-37701149
|
LVPRSVKWTVJMGG-UHFFFAOYSA-N
|
5-methyl-n,4-bis(4-methylphenyl)-1,3-thiazol-2-amine
| 740,984
|
Cc1ccc(Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1
|
c1ccc(Nc2nc(-c3ccccc3)cs2)cc1
| 294.11907
| 5.47896
| 24.92
| true
| false
| false
|
COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
BRD-K93985557
| 0.914606
| 0.986535
| 0.950571
|
SCB-36784492
|
FFPPBJVKANLTPZ-KHCICDEESA-N
|
4-fluoro-n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzenesulfonamide
| 54,626,003
|
COCC#Cc1ccc2c(c1)O[C@H](CN(C)S(=O)(=O)c1ccc(F)cc1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
O=S(=O)(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)c1ccccc1
| 554.155672
| 1.9129
| 113.45
| true
| false
| false
|
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1
|
BRD-K93998824
| 0.98814
| 1.064485
| 1.026312
|
SCB-92273061
|
NOSWHEXHJDDJKX-YZGWKJHDSA-N
|
n-[2-[(2r,5s,6s)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]ethyl]-2-morpholin-4-ylacetamide
| 54,643,382
|
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CCNC(=O)CN3CCOCC3)O[C@@H]2CO)cc1
|
O=C(CN1CCOCC1)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CO1
| 455.209007
| 0.02032
| 117.2
| true
| false
| false
|
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1
|
BRD-K94074159
| 0.709535
| 0.715776
| 0.712655
|
SCB-53248667
|
KTVMNORRSVWUCL-CEYNDMKZSA-N
|
n-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclobutanecarboxamide
| 54,629,275
|
COc1cccc(-c2ccc3c(c2)O[C@@H](CN(C)C(=O)C2CCC2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)c1
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccccc3)cc2O1)C1CCC1
| 516.229408
| 3.3893
| 96.38
| true
| false
| false
|
CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1
|
BRD-K94088431
| 0.954177
| 1.092313
| 1.023245
|
SCB-29973090
|
ATYYOVKYGVPSBZ-XHSDSOJGSA-N
|
glytoucan:g84281ul
| 54,639,342
|
CCS(=O)(=O)NCC[C@@H]1CC[C@@H](NC(=O)Cc2ccccn2)[C@H](CO)O1
|
O=C(Cc1ccccn1)N[C@@H]1CCCOC1
| 385.167142
| -0.0218
| 117.62
| true
| false
| false
|
Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1
|
BRD-K94097136
| 0.763059
| 0.872528
| 0.817793
|
SCB-49091219
|
CNULKDOJMIPUOR-BFHYXJOUSA-N
|
n-(cyclopropylmethyl)-2-[(2s,5r,6s)-6-(hydroxymethyl)-5-[(1-methylimidazol-4-yl)sulfonylamino]oxan-2-yl]acetamide
| 54,644,960
|
Cn1cnc(S(=O)(=O)N[C@@H]2CC[C@@H](CC(=O)NCC3CC3)O[C@@H]2CO)c1
|
O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2c[nH]cn2)CO1)NCC1CC1
| 386.162391
| -0.4768
| 122.55
| true
| false
| false
|
c1cn(CCN2CCNCC2)cn1
|
BRD-K94111269
| 1.126891
| 1.017813
| 1.072352
|
SCB-28083636
|
WTDMCLGFEXQYOU-UHFFFAOYSA-N
|
1-(2-imidazol-1-yl-ethyl)-piperazine
| 2,759,349
|
c1cn(CCN2CCNCC2)cn1
|
c1cn(CCN2CCNCC2)cn1
| 180.137497
| -0.2117
| 33.09
| true
| false
| false
|
O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1
|
BRD-K94126326
| 1.117364
| 0.916679
| 1.017021
|
SCB-67284879
|
VZOOIERTWAZELN-GUDVDZBRSA-N
|
2-[(2s,3r,6s)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2h-pyran-6-yl]-n-(2-pyridin-4-ylethyl)acetamide
| 60,186,167
|
O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@@H](CO)O1)NCCc1ccncc1
|
O=C(C[C@H]1C=C[C@@H](NC(=O)CN2CCOCC2)CO1)NCCc1ccncc1
| 418.22162
| -0.7367
| 113.02
| true
| false
| false
|
COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1
|
BRD-K94131619
| 0.656287
| 0.933682
| 0.794985
|
SCB-87882673
|
LVFBFIQAQUGEAN-MRJKTFCFSA-N
|
n-[[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide
| 54,629,894
|
COc1cccc(C#Cc2ccc3c(c2)O[C@@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)c1
|
O=C(CN1CCOCC1)NC[C@H]1CCNS(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O1
| 585.250872
| 1.6542
| 108.85
| true
| false
| false
|
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(=O)c2cccnc2)Oc2cc(-c3cccc(C#N)c3)ccc2S1(=O)=O
|
BRD-K94146053
| 1.055072
| 1.14534
| 1.100206
|
SCB-85935219
|
LWLJQIPOWVCYOM-GOHWNWGWSA-N
|
n-[[(4r,5r)-8-(3-cyanophenyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-3-carboxamide
| 54,625,795
|
C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cccc(C#N)c3)cc2O[C@H]1CN(C)C(=O)c1cccnc1
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccccc3)cc2O1)c1cccnc1
| 534.193691
| 3.16108
| 123.83
| true
| false
| false
|
CN(C)C(=O)CSc1nnc(N)s1
|
BRD-K94150440
| 1.004633
| 1.032915
| 1.018774
|
SCB-53279414
|
QZNOZEOYCVXUPW-UHFFFAOYSA-N
|
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-n,n-dimethylacetamide
| 1,281,680
|
CN(C)C(=O)CSc1nnc(N)s1
|
c1nncs1
| 218.029603
| 0.3006
| 72.11
| true
| false
| false
|
COc1ccc2c(c1)[n+]([O-])c1c([n+]2[O-])CCC1
|
BRD-K94153315
| 0.859598
| 1.02726
| 0.943429
|
SCB-91135207
|
PJMQERYIKCJUIW-UHFFFAOYSA-N
|
6-methoxy-2,3-dihydro-1h-cyclopenta[b]quinoxaline 4,9-dioxide
| 659,648
|
COc1ccc2c(c1)[n+]([O-])c1c([n+]2[O-])CCC1
|
c1ccc2[nH+]c3c([nH+]c2c1)CCC3
| 232.084792
| 0.6039
| 63.11
| true
| false
| false
|
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
BRD-K94157612
| 0.851384
| 0.936505
| 0.893944
|
SCB-30862643
|
ZBCREHINDTUCBX-LGVUCKNBSA-N
|
(2r)-2-[(4r,5s)-5-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-pent-1-ynyl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
| 54,623,097
|
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
O=S1(=O)NCC[C@@H](CNCc2ccc3c(c2)OCO3)Oc2ccccc21
| 528.229408
| 3.4675
| 88.54
| true
| false
| false
|
COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1
|
BRD-K94157828
| 1.054696
| 1.253525
| 1.15411
|
SCB-50125361
|
QVFRXOMYJDWMPT-HMFYCAOWSA-N
|
n-[[(8r,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-4-methoxy-n-methylbenzenesulfonamide
| 44,505,728
|
COc1ccc(S(=O)(=O)N(C)C[C@@H]2OCc3cnnn3CCCC(=O)N([C@H](C)CO)C[C@H]2C)cc1
|
O=C1CCCn2nncc2CO[C@@H](CNS(=O)(=O)c2ccccc2)CCN1
| 509.230805
| 1.1319
| 127.09
| true
| false
| false
|
COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1
|
BRD-K94222513
| 0.892547
| 0.838817
| 0.865682
|
SCB-10520297
|
ICWHYEIFENWFHJ-NHTMILBNSA-N
|
n-[(2r,3s,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]oxan-3-yl]-4-methoxybenzenesulfonamide
| 54,642,116
|
COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCN(c4ccccc4)CC3)O[C@H]2CO)cc1
|
O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CO1)N1CCN(c2ccccc2)CC1
| 503.209007
| 1.6209
| 108.41
| true
| false
| false
|
COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1
|
BRD-K94226908
| 0.920887
| 0.983086
| 0.951986
|
SCB-21692780
|
CHDWOLRJOKXHRR-HCXYKTFWSA-N
|
2-[(3r,6ar,8s,10ar)-3-hydroxy-1-(2-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-methoxyethyl)acetamide
| 54,659,393
|
COCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccccc2C)O1
|
O=S(=O)(c1ccccc1)N1CCCOC[C@@H]2OCCC[C@H]21
| 456.193022
| 0.44572
| 114.4
| true
| false
| false
|
NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1
|
BRD-K94237208
| 1.051931
| 1.05963
| 1.055781
|
SCB-95407070
|
OLEOCPWWWIUKOR-UHFFFAOYSA-N
|
2-[[5-[(2,4-dioxo-1h-pyrimidin-6-yl)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
| 4,164,921
|
NC(=O)CSc1nnc(Cc2cc(=O)[nH]c(=O)[nH]2)n1-c1ccccc1
|
O=c1cc(Cc2nncn2-c2ccccc2)[nH]c(=O)[nH]1
| 358.084809
| -0.1879
| 139.52
| true
| false
| false
|
O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
|
BRD-K94250879
| 0.759821
| 0.538738
| 0.64928
|
SCB-26436540
|
HZZVJAQRINQKSD-RNFRBKRXSA-N
|
glytoucan:g57555ev
| 42,617
|
O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21
|
C=C1CN2C(=O)C[C@H]2O1
| 199.048072
| -1.0956
| 87.07
| true
| false
| false
|
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1
|
BRD-K94271937
| 0.829877
| 0.731011
| 0.780444
|
SCB-37361662
|
LQUBZWVGVQMBOF-VNRZQXBUSA-N
|
2-[(3s,6ar,8r,10ar)-1-(2-fluorobenzoyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone
| 54,659,084
|
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)c2ccccc2F)O1)N1CCN(c2ccccc2)CC1
|
O=C(C[C@H]1CC[C@@H]2[C@H](COCCCN2C(=O)c2ccccc2)O1)N1CCN(c2ccccc2)CC1
| 511.248249
| 2.3141
| 82.55
| true
| false
| false
|
COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1
|
BRD-K94280521
| 1.047929
| 1.082599
| 1.065264
|
SCB-11005026
|
DOFMBNVUGRDDTK-WTALMXFDSA-N
| null | null |
COC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2O)C1
|
O=C(/C=C/c1ccccc1)OC[C@@H]1CCC[C@H](O[C@@H]2CC=CCC2)O1
| 480.163162
| -1.3393
| 172.21
| true
| false
| false
|
Cc1cn2c(=O)c(C(=O)O)cnc2s1
|
BRD-K94328390
| 1.094799
| 1.113269
| 1.104034
|
SCB-30816477
|
UPPPMRSHTNROCH-UHFFFAOYSA-N
|
2-methyl-5-oxo-5h-(1,3)thiazolo(3,2-a)pyrimidine-6-carboxylic acid
| 918,861
|
Cc1cn2c(=O)c(C(=O)O)cnc2s1
|
O=c1ccnc2sccn12
| 210.009913
| 0.76262
| 71.67
| true
| false
| false
|
Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1
|
BRD-K94344546
| 1.053983
| 0.977464
| 1.015723
|
SCB-99704847
|
MPYAHSWRXWDNAD-ODAXIHTASA-N
|
2-[(3r,6ar,8r,10ar)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-phenylpiperazin-1-yl)ethanone
| 54,658,235
|
Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)N4CCN(c5ccccc5)CC4)CC[C@H]32)c1
|
O=C(C[C@H]1CC[C@@H]2[C@H](COCCCN2S(=O)(=O)c2c[nH]cn2)O1)N1CCN(c2ccccc2)CC1
| 533.230805
| 0.457
| 117.44
| true
| false
| false
|
CN(C)Cc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1
|
BRD-K94360126
| 1.048285
| 1.007319
| 1.027802
|
SCB-83619475
|
QPXYBLAGGYOKBH-WDSOQIARSA-N
|
n-[(2r,3s,6s)-6-[2-[4-[(dimethylamino)methyl]triazol-1-yl]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
| 54,644,726
|
CN(C)Cc1cn(CC[C@@H]2CC[C@H](NS(=O)(=O)c3ccccc3)[C@H](CO)O2)nn1
|
O=S(=O)(N[C@H]1CC[C@@H](CCn2ccnn2)OC1)c1ccccc1
| 423.194025
| 0.6168
| 109.58
| true
| false
| false
|
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(C)(C)C
|
BRD-K94361242
| 0.992429
| 1.513023
| 1.252726
|
SCB-64153995
|
YKSSAHYSMSEORO-ILJQZKEFSA-N
|
[(2s)-2-[[(2s)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] (2r)-2-[(4-fluorophenyl)methyl]hex-5-enoate
| 44,201,763
|
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)OC[C@@H](NC(=O)[C@@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)C(C)(C)C
|
O=C(CCC(=O)NCc1ccccc1)NCCOC(=O)CCc1ccccc1
| 594.346901
| 5.6282
| 95.94
| true
| false
| false
|
CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1
|
BRD-K94392066
| 1.046113
| 1.172414
| 1.109263
|
SCB-16024511
|
RVJRMPQLLBUGDF-FYYRRIAOSA-N
|
[(2r,3r,4s,5s,6s)-2-(hydroxymethyl)-6-methoxy-4,5-bis[(2-phenylphenyl)carbamoyloxy]oxan-3-yl] n-(4-phenoxyphenyl)carbamate
| 23,806,099
|
CO[C@H]1O[C@H](CO)[C@@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)[C@H](OC(=O)Nc2ccccc2-c2ccccc2)[C@@H]1OC(=O)Nc1ccccc1-c1ccccc1
|
O=C(Nc1ccccc1-c1ccccc1)O[C@H]1[C@H](OC(=O)Nc2ccc(Oc3ccccc3)cc2)COC[C@H]1OC(=O)Nc1ccccc1-c1ccccc1
| 795.279195
| 9.3282
| 162.91
| true
| false
| false
|
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C
|
BRD-K94395599
| 1.037317
| 1.281131
| 1.159224
|
SCB-81072030
|
KGIGCCVRGGCDCI-UAVUOLJFSA-N
|
n-[(4s,7s,8r)-5-(1,3-benzodioxole-5-carbonyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide
| 54,636,730
|
CO[C@H]1CN(C)C(=O)c2cc(NS(C)(=O)=O)ccc2OC[C@H](C)N(C(=O)c2ccc3c(c2)OCO3)C[C@@H]1C
|
O=C1NCCCCN(C(=O)c2ccc3c(c2)OCO3)CCOc2ccccc21
| 547.198836
| 2.4332
| 123.71
| true
| false
| false
|
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C
|
BRD-K94396865
| 0.909449
| 0.962732
| 0.93609
|
SCB-14190868
|
ASSVLOKWLPHVBU-YTZAWJCFSA-N
|
n-[(4s,7r,8r)-8-methoxy-4,7,10-trimethyl-5-(oxane-4-carbonyl)-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]cyclopropanecarboxamide
| 54,637,585
|
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)C3CC3)cc2OC[C@H](C)N(C(=O)C2CCOCC2)C[C@H]1C
|
O=C1NCCCCN(C(=O)C2CCOCC2)CCOc2cc(NC(=O)C3CC3)ccc21
| 501.283886
| 2.7943
| 97.41
| true
| false
| false
|
Cc1c2occ(C(C)(C)C)c2cc2c3c(c(=O)oc12)CCCC3
|
BRD-K94424653
| 0.979734
| 1.047278
| 1.013506
|
SCB-11389371
|
BICXVIJTUDKKRX-UHFFFAOYSA-N
|
10-tert-butyl-7-methyl-1,2,3,4-tetrahydro-5h-benzo[c]furo[3,2-g]chromen-5-one
| 907,297
|
Cc1c2occ(C(C)(C)C)c2cc2c3c(c(=O)oc12)CCCC3
|
O=c1oc2cc3occc3cc2c2c1CCCC2
| 310.156895
| 5.02392
| 43.35
| true
| false
| false
|
C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)NCC(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccc(I)cc12
|
BRD-K94427895
| 1.122399
| 1.378664
| 1.250531
|
SCB-93482216
|
FQIYVUPQJGKWHQ-SCZGZTJRSA-N
|
prop-2-enyl (3s,3's,4'r,6's,8'r,8'ar)-6'-[4-[2-[(6r,7s,8as)-6-(4-hydroxyphenyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]oxyethoxy]phenyl]-5-iodo-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylate
| 23,777,585
|
C=CCOC(=O)[C@H]1[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2[C@@H](c2ccc(OCCOC(=O)[C@H]3C[C@H]4C(=O)NCC(=O)N4[C@H]3c3ccc(O)cc3)cc2)[C@]12C(=O)Nc1ccc(I)cc12
|
O=C(OCCOc1ccc([C@@H]2N3[C@H](C[C@@]24C(=O)Nc2ccccc24)C(=O)O[C@@H](c2ccccc2)[C@H]3c2ccccc2)cc1)[C@H]1C[C@H]2C(=O)NCC(=O)N2[C@H]1c1ccccc1
| 1,028.212956
| 6.0072
| 190.11
| true
| false
| false
|
CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1
|
BRD-K94441949
| 0.954791
| 1.057673
| 1.006232
|
SCB-53179814
|
ATYYOVKYGVPSBZ-OWCLPIDISA-N
|
glytoucan:g85345na
| 54,639,341
|
CCS(=O)(=O)NCC[C@H]1CC[C@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1
|
O=C(Cc1ccccn1)N[C@H]1CCCOC1
| 385.167142
| -0.0218
| 117.62
| true
| false
| false
|
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccn3)cc2O[C@@H]1CN(C)Cc1ccccc1
|
BRD-K94444708
| 1.066193
| 1.463934
| 1.265064
|
SCB-94739944
|
XWZWBCKKEWDAJF-SXDGJLEOSA-N
|
(2r)-2-[(4s,5s)-5-[[benzyl(methyl)amino]methyl]-4-methyl-1,1-dioxo-8-(2-pyridin-2-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
| 54,626,967
|
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc2S1(=O)=O
|
O=S1(=O)NCC[C@@H](CNCc2ccccc2)Oc2cc(C#Cc3ccccn3)ccc21
| 519.219178
| 3.382
| 82.97
| true
| false
| false
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1
|
BRD-K94460851
| 1.107326
| 1.026513
| 1.06692
|
SCB-90463344
|
HNWBQPFXVYJRDT-FAKFISEUSA-N
|
2-[(3s,6as,8r,10as)-1-(1,3-benzodioxole-5-carbonyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-pyrrolidin-1-ylethyl)acetamide
| 60,193,569
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2C(=O)c2ccc3c(c2)OCO3)O1)NCCN1CCCC1
| 489.2475
| 0.7669
| 109.8
| true
| false
| false
|
Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@H]32)c1
|
BRD-K94468010
| 0.767061
| 1.03077
| 0.898916
|
SCB-76824192
|
ILMWQJLRQZSMAX-SMISUXHESA-N
|
2-[(3r,6ar,8r,10ar)-3-hydroxy-1-(3-methylphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(1,3-benzodioxol-5-ylmethyl)acetamide
| 54,659,721
|
Cc1cccc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@@H](CC(=O)NCc4ccc5c(c4)OCO5)CC[C@H]32)c1
|
O=C(C[C@H]1CC[C@@H]2[C@H](COCCCN2S(=O)(=O)c2ccccc2)O1)NCc1ccc2c(c1)OCO2
| 532.187937
| 1.72822
| 123.63
| true
| false
| false
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1
|
BRD-K94480226
| 0.924957
| 0.72903
| 0.826993
|
SCB-41969502
|
PYTZHGBIVUXMTM-LWKGULTFSA-N
|
2-[(3r,6ar,8s,10ar)-3-hydroxy-1-(pyrazine-2-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(4-phenoxyphenyl)methyl]acetamide
| 54,658,937
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2C(=O)c2cnccn2)O1)NCc1ccc(Oc2ccccc2)cc1
| 532.232185
| 2.7249
| 123.11
| true
| false
| false
|
Cc1c(C(=O)O)sc(=O)n1C
|
BRD-K94507681
| 1.061706
| 1.336237
| 1.198971
|
SCB-26520487
|
LCLLGOVNXUUPMB-UHFFFAOYSA-N
|
3,4-dimethyl-2-oxo-1,3-thiazole-5-carboxylic acid
| 23,455,977
|
Cc1c(C(=O)O)sc(=O)n1C
|
O=c1[nH]ccs1
| 173.014664
| 0.45342
| 59.3
| true
| false
| false
|
O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1
|
BRD-K94508532
| 0.74463
| 0.914304
| 0.829467
|
SCB-27074348
|
WRYGCQUVRYTJFJ-ICDZXHCJSA-N
|
n-[(2s,3r,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzenesulfonamide
| 54,642,231
|
O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1
|
O=C(C[C@@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)CO1)N1CCC(Cc2ccccc2)CC1
| 504.209421
| 2.8839
| 95.94
| true
| false
| false
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl
|
BRD-K94520238
| 0.998155
| 0.99948
| 0.998818
|
SCB-14858818
|
XQNRAEHEBWFOEQ-PABCKOPISA-N
|
(3s,6as,8r,10as)-8-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-n-(3-fluorophenyl)-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,821
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(F)c2)O1)NCc1ccccc1Cl
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1
| 505.177977
| 3.3268
| 100.13
| true
| false
| false
|
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1
|
BRD-K94522599
| 1.0411
| 1.65623
| 1.348665
|
SCB-11487013
|
NOPBTFLPWKCWON-JBIUIVRGSA-N
| null | null |
C=CCC[C@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@H](CC=C)CC(=O)N(CCO)Cc1ccccc1)c1ccccc1
|
O=C(CCC(=O)NC[C@@H](OC(=O)CCc1ccccc1)c1ccccc1)NCc1ccccc1
| 614.315601
| 5.9548
| 95.94
| true
| false
| false
|
COc1ccc(CCNC(=O)[C@@]2(Cc3ccccc3I)c3ccccc3C(=O)N(C3CCCCC3)[C@H]2c2ccc(CO)cc2)cc1
|
BRD-K94543161
| 1.320451
| 1.001292
| 1.160871
|
SCB-11311956
|
WCVOXRYXHBIXRN-VQIIKMDRSA-N
|
(3s,4s)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-n-[2-(4-methoxyphenyl)ethyl]-1-oxo-3h-isoquinoline-4-carboxamide
| 23,777,605
|
COc1ccc(CCNC(=O)[C@@]2(Cc3ccccc3I)c3ccccc3C(=O)N(C3CCCCC3)[C@H]2c2ccc(CO)cc2)cc1
|
O=C1c2ccccc2[C@](Cc2ccccc2)(C(=O)NCCc2ccccc2)[C@H](c2ccccc2)N1C1CCCCC1
| 728.211106
| 7.1613
| 78.87
| true
| false
| false
|
Nc1cccn2ncnc12
|
BRD-K94549345
| 0.889957
| 1.006404
| 0.94818
|
SCB-87622053
|
LJPJXPHHXBKTKJ-UHFFFAOYSA-N
|
[1,2,4]triazolo[1,5-a]pyridin-8-amine
| 272,201
|
Nc1cccn2ncnc12
|
c1ccn2ncnc2c1
| 134.059246
| 0.3115
| 56.21
| true
| false
| false
|
Cn1c(=O)c2c(NCCc3ccc(S(N)(=O)=O)cc3)ccnc2n(C)c1=O
|
BRD-K94560087
| 0.990144
| 1.105276
| 1.04771
|
SCB-98466448
|
DYXQVIYZWAAXGO-UHFFFAOYSA-N
|
4-(2-((1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrido[2,3-d]pyrimidin-5-yl)amino)ethyl)benzenesulfonamide
| 30,607,348
|
Cn1c(=O)c2c(NCCc3ccc(S(N)(=O)=O)cc3)ccnc2n(C)c1=O
|
O=c1[nH]c(=O)c2c(NCCc3ccccc3)ccnc2[nH]1
| 389.115775
| -0.0658
| 129.08
| true
| false
| false
|
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ncc(C#CCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
|
BRD-K94580242
| 0.979212
| 1.193387
| 1.0863
|
SCB-40658661
|
HTMGNWWTKIFEMM-OHUGHZGNSA-N
|
1-[[(2s,3r)-8-[3-(dimethylamino)prop-1-ynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
| 54,619,361
|
COc1ccc(NC(=O)N(C)C[C@H]2Oc3ncc(C#CCN(C)C)cc3C(=O)N([C@@H](C)CO)C[C@H]2C)cc1
|
O=C(NC[C@@H]1CCNC(=O)c2cccnc2O1)Nc1ccccc1
| 523.279469
| 2.3873
| 107.47
| true
| false
| false
|
Cc1cc(C)c(C(=O)O)c(=O)[nH]1
|
BRD-K94583367
| 0.953172
| 1.296566
| 1.124869
|
SCB-33999622
|
IBXQMVFDHWEASI-UHFFFAOYSA-N
|
4,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
| 247,444
|
Cc1cc(C)c(C(=O)O)c(=O)[nH]1
|
O=c1cccc[nH]1
| 167.058243
| 0.68994
| 70.16
| true
| false
| false
|
Cc1cc(C)n(N)c(=O)c1C(=O)O
|
BRD-K94628594
| 0.812059
| 0.926287
| 0.869173
|
SCB-95602099
|
VJPHVNBBMSIBDE-UHFFFAOYSA-N
|
1-amino-4,6-dimethyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid
| 675,664
|
Cc1cc(C)n(N)c(=O)c1C(=O)O
|
O=c1cccc[nH]1
| 182.069142
| -0.12286
| 85.32
| true
| false
| false
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C
|
BRD-K94643104
| 0.955083
| 0.876606
| 0.915845
|
SCB-10273839
|
OKVDUKBBVHEMKE-FHAGJXEFSA-N
|
(8r,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-9-[[methyl-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)methyl]amino]methyl]-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one
| 44,495,968
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)Cc1ccc2c(c1)OCCN2C
|
O=C1CCCn2nncc2CO[C@@H](CNCc2ccc3c(c2)OCCN3)CCN1
| 500.311104
| 1.7632
| 96.19
| true
| false
| false
|
NCCCCCc1nnc(SCC(N)=O)o1
|
BRD-K94681654
| 1.279908
| 1.099172
| 1.18954
|
SCB-10954267
|
ONRROWCYGIUIOZ-UHFFFAOYSA-N
|
2-{[5-(5-aminopentyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide
| 1,595,516
|
NCCCCCc1nnc(SCC(N)=O)o1
|
c1nnco1
| 244.099397
| 0.3185
| 108.03
| true
| false
| false
|
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