Datasets:
scbirlab
/
wong-2024-ai

Dataset card Data Studio Files
xet
 Community
1
Compound_ID
stringlengths
4
58
SMILES
stringlengths
3
700
Sau_R1_10uM
float64
0.09
12.3
Sau_R2_10uM
float64
0.09
7.45
Sau_Mean_10uM
float64
0.09
9.88
HepG2_R1_10uM
float64
0.06
2.06
HepG2_R2_10uM
float64
0.06
1.99
HepG2_Mean_10uM
float64
0.06
2.03
HSkMC_R1_10uM
float64
0.03
1.18
HSkMC_R2_10uM
float64
0.03
1.24
HSkMC_Mean_10uM
float64
0.03
1.19
IMR90_R1_10uM
float64
0.05
2.7
IMR90_R2_10uM
float64
0.05
2.39
IMR90_Mean_10uM
float64
0.05
2.54
Eco_stokes20_Mean
float64
0.86
1.2
⌀
Abau_liu23_Mean
float64
0.12
1.55
⌀
id
stringlengths
12
12
inchikey
stringlengths
27
27
pubchem_name
stringlengths
4
716
⌀
pubchem_id
float64
19
177M
⌀
smiles
stringlengths
3
700
scaffold
stringlengths
5
359
⌀
mwt
float64
41
4.18k
clogp
float64
-48.62
17.9
tpsa
float64
0
1.75k
is_train
bool
2 classes
is_test
bool
2 classes
is_validation
bool
2 classes
BRD-K21482460
Cc1ccccc1/C=C(\CCC(=O)O)c1nc2ccccc2s1
0.30297
0.335649
0.31931
0.983411
1.0186
1.001006
0.997424
0.992499
0.994961
1.002106
0.972975
0.98754
null
null
SCB-57049158
LFCZWDANJGULBY-UHFFFAOYSA-N
4-(1,3-benzothiazol-2-yl)-5-(2-methylphenyl)pent-4-enoic acid
5,196,606
Cc1ccccc1/C=C(\CCC(=O)O)c1nc2ccccc2s1
C(=Cc1nc2ccccc2s1)c1ccccc1
323.098
5.01012
50.19
false
true
false
BRD-K49024227
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)c1ccncc1
0.305399
0.337912
0.321655
1.053353
0.956658
1.005006
0.983051
0.997709
0.99038
1.001769
1.051855
1.026812
null
null
SCB-68466855
LEHDKRYXPVRXQP-WAWDLJLISA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
44,500,526
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
O=C1Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
608.29987
5.4072
104.23
false
true
false
BRD-K59498647
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCCCC1
0.357831
0.291014
0.324422
0.851837
0.881288
0.866563
1.019485
1.012364
1.015925
0.995973
1.081089
1.038531
null
null
SCB-87352139
JHCUSDDOCSZKCG-UNVFRBQDSA-N
n-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide
44,498,954
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O
O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)C3CCCCC3)c2O1)Nc1ccccc1
604.287255
5.6082
111.21
false
true
false
BRD-K21292596
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.278903
0.373204
0.326053
0.959786
0.957042
0.958414
0.975844
0.985221
0.980532
0.991435
0.909634
0.950534
null
null
SCB-91739065
DDKAONHFXKEPHW-DRGJWEBESA-N
3-(1,3-benzodioxol-5-yl)-1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,499,028
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccc2c(c1)OCO2
657.241033
5.4621
141.7
false
true
false
BRD-K61331771
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@@H](CC[C@@H]21)CC(=O)N1CCC(CC1)Cc1ccccc1
0.258608
0.396134
0.327371
0.549876
0.529358
0.539617
1.033073
1.027998
1.030536
1.04556
1.037507
1.041534
null
null
SCB-93912266
XDAOMJCUEDECLD-WXIAYYLYSA-N
2-[(3r,6as,8s,10as)-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]-1-(4-benzylpiperidin-1-yl)ethanone
54,659,239
Cc1ccccc1S(=O)(=O)N1C[C@@H](O)COC[C@H]2O[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)CC[C@@H]21
O=C(C[C@@H]1CC[C@H]2[C@@H](COCCCN2S(=O)(=O)c2ccccc2)O1)N1CCC(Cc2ccccc2)CC1
556.260708
3.16442
96.38
false
true
false
BRD-K22352910
OCc1ccc(cc1)[C@@H]1N(C2CCCCC2)C(=O)c2ccccc2[C@]1(Cc1ccccc1I)C(=O)O
0.313414
0.35437
0.333892
1.003929
1.000788
1.002359
1.055677
1.049635
1.052656
1.019198
1.023965
1.021582
null
null
SCB-95044222
FADHHNCFPQISOD-FIBWVYCGSA-N
(3s,4s)-2-cyclohexyl-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-3h-isoquinoline-4-carboxylic acid
23,863,803
O=C1c2ccccc2[C@](Cc2ccccc2I)(C(=O)O)[C@H](c2ccc(CO)cc2)N1C1CCCCC1
O=C1c2ccccc2C(Cc2ccccc2)[C@H](c2ccccc2)N1C1CCCCC1
595.121956
5.8784
77.84
false
true
false
BRD-K56547488
Cc1cccc(c1)/C=C(\CCC(=O)O)c1nc2ccccc2s1
0.337516
0.340311
0.338913
1.096578
1.014339
1.055458
1.012839
1.003037
1.007938
1.075451
1.025851
1.050651
null
null
SCB-66003203
VWJGOXKVHGFKKY-UHFFFAOYSA-N
4-(1,3-benzothiazol-2-yl)-5-(3-methylphenyl)pent-4-enoic acid
3,377,232
Cc1cccc(/C=C(\CCC(=O)O)c2nc3ccccc3s2)c1
C(=Cc1nc2ccccc2s1)c1ccccc1
323.098
5.01012
50.19
false
true
false
BRD-K39746403
CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2OC(=O)CC)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O
0.335056
0.352691
0.343873
1.035723
1.053614
1.044668
1.023112
1.032195
1.027653
1.060423
1.103178
1.081801
null
null
SCB-32348706
TYQXKHPOXXXCTP-CSLYCKPJSA-N
erythromycin propionate
71,277
CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
O=C1CCCCOC(=O)C[C@@H](O[C@H]2CCCCO2)C[C@@H](O[C@H]2CCCCO2)CCC1
789.487456
2.7465
199.98
false
true
false
ISOCONAZOLE NITRATE
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O
0.35959
0.32888
0.344235
1.223258
1.273293
1.248276
0.884355
0.978783
0.931569
1.211035
0.935254
1.073144
null
0.92411
SCB-48778541
NNGQLSIGRSTLLU-UHFFFAOYSA-N
isoconazole nitrate
159,968
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1.O=[N+]([O-])O
c1ccc(COC(Cn2ccnc2)c2ccccc2)cc1
476.981667
6.1071
90.42
false
true
false
BRD-K94079315
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Cn1cnnn1
0.384457
0.313123
0.34879
0.961859
0.984395
0.973127
1.027227
1.014849
1.021038
1.111816
0.945981
1.028899
null
null
SCB-44277131
BWKAZYYAMLSJGW-ULPIOCOXSA-N
n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
44,501,383
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
597.306353
3.2598
125.71
false
true
false
BRD-K00003183
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)SC(C)(C)Sc1cc(c(c(c1)C(C)(C)C)OC(=O)CCC(=O)O)C(C)(C)C
0.39071
0.337807
0.364258
1.003371
1.004521
1.003946
0.109073
0.188479
0.148776
0.901848
0.881086
0.891467
null
null
SCB-75537577
RKSMVPNZHBRNNS-UHFFFAOYSA-N
succinobucol
216,325
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC(=O)CCC(=O)O)c(C(C)(C)C)c1
c1ccc(SCSc2ccccc2)cc1
616.325617
9.9729
83.83
false
true
false
BRD-K12815005
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)Cc1cncnc1)C#CC1CCCC1
0.418114
0.311208
0.364661
0.966387
0.975654
0.971021
0.97503
0.971688
0.973359
0.966343
0.976801
0.971572
null
null
SCB-98413867
GVDJVSBPXRZCOM-ISJBWFOZSA-N
(2s)-2-[(4s,5s)-8-(2-cyclopentylethynyl)-4-methyl-5-[[methyl(5-pyrimidinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-2-yl]-1-propanol
54,618,560
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCC3)cc2O[C@@H]1CN(C)Cc1cncnc1
O=S1(=O)NCC[C@@H](CNCc2cncnc2)Oc2cc(C#CC3CCCC3)ccc21
512.245727
2.9189
95.86
false
true
false
BRD-K67035074
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.305712
0.443436
0.374574
0.847394
0.913934
0.880664
0.927965
0.973263
0.950614
1.027573
1.056837
1.042205
null
null
SCB-53699298
KVTKEIYDKINGSH-UNVFRBQDSA-N
3-cyclohexyl-1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,484,969
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
O=C(Nc1ccccc1)Nc1cccc2c1O[C@@H](CNC(=O)NC1CCCCC1)CCNC2=O
619.298154
5.5436
123.24
false
true
false
BRD-K78701764
C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1ccc(cc1)Cl
0.394539
0.381866
0.388203
0.973025
1.066064
1.019545
1.004982
0.98532
0.995151
0.943933
0.973237
0.958585
null
null
SCB-22238944
BRLOPYDCQRYQOS-UBWFJNMSSA-N
4-chloro-n-[(3r,9s,10s)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide
54,616,409
C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
O=C1NCC[C@@H](CNCC2CC2)OCCCCCOc2ccc(NS(=O)(=O)c3ccccc3)cc21
635.279585
5.2781
108.41
false
true
false
BRD-K38453291
Fc1ccc(cc1)/C=C/CN(CCCNS(=O)(=O)c1cccc2cnccc12)C/C=C/c1ccc(cc1)F
0.474963
0.303267
0.389115
0.975492
0.974347
0.97492
0.9941
0.995659
0.99488
1.018387
0.993797
1.006092
null
null
SCB-99776738
NGIOBJGFXBXSSS-UHFFFAOYSA-N
null
null
O=S(=O)(NCCCN(C/C=C/c1ccc(F)cc1)C/C=C/c1ccc(F)cc1)c1cccc2cnccc12
O=S(=O)(NCCCN(C/C=C/c1ccccc1)C/C=C/c1ccccc1)c1cccc2cnccc12
533.194855
5.9102
62.3
false
true
false
BRD-K51071994
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)C1CC1
0.477284
0.319191
0.398238
0.769856
0.734407
0.752132
0.94288
0.873283
0.908082
1.001045
1.0268
1.013922
null
null
SCB-29388058
PQKMCXHOMZBFEK-GOFIJKOKSA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
44,503,936
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CC3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
O=C1Cc2cc(NC(=O)C3CC3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
571.304621
5.1084
91.34
false
true
false
BRD-K19310540
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)NC1CCCCC1
0.413179
0.38576
0.39947
0.98606
0.974032
0.980046
0.985057
0.951185
0.968121
1.004051
0.919573
0.961812
null
null
SCB-11336878
DYMIOMKCTZAAFH-OUDXUNEISA-N
1-[[(2s,3s)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
44,202,712
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)NC3CCCCC3)cccc2C1=O
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)NC3CCCCC3)c2O1)Nc1ccccc1
619.298154
5.5436
123.24
false
true
false
BRD-K12297523
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1
0.380136
0.424089
0.402112
0.779677
0.764841
0.772259
0.823693
0.891512
0.857602
0.912252
0.869664
0.890958
null
null
SCB-17030427
IQSVNIDGIMJPQN-WAWDLJLISA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
44,502,088
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
592.304956
5.2819
95
false
true
false
BRD-K60516122
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)c1ccncc1
0.382579
0.429084
0.405831
0.839704
0.766827
0.803266
1.016585
1.029705
1.023145
0.897706
0.964875
0.93129
null
null
SCB-79329584
LEHDKRYXPVRXQP-NWDSAUNBSA-N
n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]pyridine-4-carboxamide
44,502,513
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
O=C1Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
608.29987
5.4072
104.23
false
true
false
BRD-K79435196
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Cn1cnnn1
0.418451
0.401489
0.40997
0.91959
0.905519
0.912555
1.049986
1.046129
1.048057
1.007936
0.835813
0.921875
null
null
SCB-28393874
BWKAZYYAMLSJGW-OVMXQCPESA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(tetrazol-1-yl)acetamide
44,502,381
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
597.306353
3.2598
125.71
false
true
false
BRD-K45318371
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCCCC1
0.393719
0.427815
0.410767
0.984387
1.051347
1.017867
0.910593
0.961939
0.936266
0.940424
0.966388
0.953406
null
null
SCB-50385640
JHCUSDDOCSZKCG-OUDXUNEISA-N
n-[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide
44,202,646
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)C3CCCCC3)cccc2C1=O
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)C3CCCCC3)c2O1)Nc1ccccc1
604.287255
5.6082
111.21
false
true
false
BRD-K84693684
O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NCCc1ccncc1
0.356046
0.472008
0.414027
1.010129
0.985409
0.997769
1.007518
1.00536
1.006439
0.973244
1.006301
0.989773
null
null
SCB-50410199
FBDAABQSIPDTIW-WZYRSQIMSA-N
(3r,6as,8s,10as)-n-(4-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
54,658,500
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1
O=C(C[C@@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1
502.198298
2.6252
113.02
false
true
false
BRD-K49635724
O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NCCc1ccncc1
0.512312
0.332654
0.422483
0.979833
0.976438
0.978135
0.977473
0.983995
0.980734
1.041952
1.015533
1.028742
null
null
SCB-67953280
FBDAABQSIPDTIW-BXXSPATCSA-N
(3r,6as,8r,10as)-n-(4-chlorophenyl)-3-hydroxy-8-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
54,658,501
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NCCc1ccncc1
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCc1ccncc1
502.198298
2.6252
113.02
false
true
false
BRD-K49305485
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1c(noc1C)C
0.417237
0.430185
0.423711
0.910255
0.974504
0.94238
0.94927
0.987574
0.968422
1.073973
1.051158
1.062565
null
null
SCB-35036240
ZOHIBDDVYODKPP-NJQVLOCASA-N
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
44,502,563
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2
O=C1Cc2cc(NC(=O)Nc3cnoc3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
625.326419
5.88344
120.17
false
true
false
BRD-K09232248
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)Nc1c(noc1C)C
0.36321
0.486408
0.424809
0.914876
0.838381
0.876628
0.997378
0.998644
0.998011
1.066144
1.006248
1.036196
null
null
SCB-33200777
ZOHIBDDVYODKPP-KECSPFHLSA-N
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
44,503,446
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2
O=C1Cc2cc(NC(=O)Nc3cnoc3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
625.326419
5.88344
120.17
false
true
false
BRD-A84101548
OC(=O)CCCCCCC(=O)Nc1ccc(cc1)[C@H]1O[C@@H](CSc2nc(c(o2)-c2ccccc2)-c2ccccc2)C[C@@H](O1)c1ccc(cc1)[N+](=O)[O-]
0.552468
0.299427
0.425948
1.00496
0.957191
0.981076
0.981299
1.021507
1.001403
0.982405
0.963158
0.972781
null
null
SCB-55009822
HOLYLQWJPLXCGI-VOEQNQARSA-N
null
null
O=C(O)CCCCCCC(=O)Nc1ccc([C@H]2O[C@@H](CSc3nc(-c4ccccc4)c(-c4ccccc4)o3)C[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1
c1ccc(-c2nc(SC[C@H]3C[C@H](c4ccccc4)O[C@@H](c4ccccc4)O3)oc2-c2ccccc2)cc1
721.245786
9.6182
154.03
false
true
false
CEFPODOXIME PROXETIL
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1
0.40006
0.45823
0.429145
0.950159
0.971751
0.960955
1.019077
1.014215
1.016646
0.896938
0.888303
0.892621
null
null
SCB-21926702
LTINZAODLRIQIX-UHFFFAOYSA-N
1-({[(propan-2-yl)oxy]carbonyl}oxy)ethyl 7-[2-(2-amino-1,3-thiazol-4-yl)(methoxyimino)acetamido]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
2,645
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1
N=C(C(=O)NC1C(=O)N2C=CCSC12)c1cscn1
557.125019
0.827
180.97
false
true
false
ABAMECTIN (avermectin B1a shown)
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2
0.43729
0.42732
0.432305
0.588803
0.594929
0.591866
0.941222
0.896244
0.918733
1.091112
1.035176
1.063144
null
null
SCB-38292925
RRZXIRBKKLTSOM-UHFFFAOYSA-N
cerapp_23971
2,262
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2
O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(C=CCCO1)C2
872.492207
5.3774
170.06
false
true
false
BRD-K08346253
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)C1CCCCC1
0.485774
0.388768
0.437271
0.9205
0.931983
0.926241
1.000913
0.996267
0.99859
0.887888
0.897611
0.892749
null
null
SCB-75757776
JHCUSDDOCSZKCG-CUVVAGTFSA-N
n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]cyclohexanecarboxamide
44,496,167
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)C3CCCCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)C3CCCCC3)c2O1)Nc1ccccc1
604.287255
5.6082
111.21
false
true
false
AVERMECTIN A1a
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(OC)C(C)=CC(C(=O)O1)C34O)O2
0.4428
0.43328
0.43804
0.423477
0.497044
0.460261
0.423824
0.459489
0.441656
0.374804
0.896184
0.635494
null
null
SCB-51632464
AFSHKCWTGFDXJR-UHFFFAOYSA-N
2-butan-2-yl-24'-hydroxy-12'-[5-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-4-methoxy-6-methyloxan-2-yl]oxy-21'-methoxy-3,11',13',22'-tetramethylspiro[2,3-dihydropyran-6,6'-3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene]-2'-one
72,765,012
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(OC)C(C)=CC(C(=O)O1)C34O)O2
O=C1OC2CC(CC=CC(OC3CCC(OC4CCCCO4)CO3)CC=CC=C3COC4CC=CC1C34)OC1(C=CCCO1)C2
886.507857
6.0315
159.06
false
true
false
BRD-K43258393
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.423021
0.460027
0.441524
0.074044
0.082376
0.07821
0.100093
0.081505
0.090799
0.188313
0.114197
0.151255
null
null
SCB-86281381
HSYUUPPAKBJHIW-WAPJKPAKSA-N
1-[(2s,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
44,486,681
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCc1ccc3c(c1)OCO3)O2
628.25087
5.4302
112.6
false
true
false
ECONAZOLE NITRATE
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
0.36675
0.52097
0.44386
0.557377
0.798019
0.677698
1.040938
0.934682
0.98781
1.109267
0.586692
0.84798
null
null
SCB-72565892
DDXORDQKGIZAME-UHFFFAOYSA-N
econazole nitrate
68,589
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1.O=[N+]([O-])O
c1ccc(COC(Cn2ccnc2)c2ccccc2)cc1
443.020639
5.4537
90.42
false
true
false
BRD-K28791305
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.443562
0.478809
0.461186
0.955119
0.96434
0.959729
0.863764
0.884488
0.874126
0.945685
0.896355
0.92102
null
null
SCB-32567575
DDKAONHFXKEPHW-RWYJCYHVSA-N
3-(1,3-benzodioxol-5-yl)-1-[[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,494,246
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccc2c(c1)OCO2
657.241033
5.4621
141.7
false
true
false
BRD-K95253417
OS(=O)(=O)CCN1C(=S)S/C(=C\c2cn(nc2-c2ccc(cc2)OCc2ccccc2)-c2ccccc2)C1=O
0.543499
0.401157
0.472328
1.099298
1.096558
1.097928
0.998052
0.980202
0.989127
0.969705
0.942391
0.956048
null
null
SCB-10322126
BKKZXYQHBNATKO-UHFFFAOYSA-N
2-[4-oxo-5-[[1-phenyl-3-(4-phenylmethoxyphenyl)-4-pyrazolyl]methylidene]-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
4,050,965
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3)cc2)SC(=S)N1CCS(=O)(=O)O
O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
577.079984
5.2073
101.73
false
true
false
BRD-K98667996
CCCN1CCCc2cc(ccc21)CCN
0.423228
0.527324
0.475276
0.949405
0.966055
0.95773
1.006214
1.005727
1.00597
0.973146
0.934098
0.953622
null
null
SCB-46427682
MFLGZTIMFQMVDD-UHFFFAOYSA-N
[2-(1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)ethyl]amine
44,116,908
CCCN1CCCc2cc(CCN)ccc21
c1ccc2c(c1)CCCN2
218.178299
2.3504
29.26
false
true
false
BRD-K66895822
Fc1ccc(cc1)/C=C/CN(CCCCNS(=O)(=O)c1cccc2cnccc12)C/C=C/c1ccc(cc1)F
0.482332
0.474558
0.478445
0.85896
0.924833
0.891897
0.976816
0.988735
0.982775
1.042127
0.967747
1.004937
null
null
SCB-37281513
BOIOKBJKQCPMFJ-UHFFFAOYSA-N
null
null
O=S(=O)(NCCCCN(C/C=C/c1ccc(F)cc1)C/C=C/c1ccc(F)cc1)c1cccc2cnccc12
O=S(=O)(NCCCCN(C/C=C/c1ccccc1)C/C=C/c1ccccc1)c1cccc2cnccc12
547.210505
6.3003
62.3
false
true
false
BRD-K06596260
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.457362
0.506046
0.481704
0.985468
0.989188
0.987328
1.003684
1.000756
1.00222
0.934587
0.928103
0.931345
null
null
SCB-28940174
DDKAONHFXKEPHW-KFDHSVMUSA-N
3-(1,3-benzodioxol-5-yl)-1-[[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,496,110
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccc2c(c1)OCO2
657.241033
5.4621
141.7
false
true
false
BRD-K28488179
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.550133
0.413711
0.481922
0.841373
0.920445
0.880909
0.967481
0.990381
0.978931
0.938007
0.933582
0.935795
null
null
SCB-52906700
WHXGIVVADSTARL-XVTZWQNCSA-N
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,495,869
Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@H]1C
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1cnoc1
632.257018
5.33824
149.27
false
true
false
BRD-K28388334
OCCCOc1ccc(cc1)C1=N[C@@](Cc2ccccc2)([C@@H](O1)c1ccccc1N=[N+]=[N-])C(=O)N1CCCCC1
0.450472
0.514279
0.482376
0.977375
0.920552
0.948964
1.004898
1.002813
1.003855
1.055027
1.070538
1.062783
null
null
SCB-73399380
YEOYFVNLECTHAH-IZEXYCQBSA-N
[(4s,5s)-5-(2-azidophenyl)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5h-1,3-oxazol-4-yl]-piperidin-1-ylmethanone
23,919,617
[N-]=[N+]=Nc1ccccc1[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccccc1)C(=O)N1CCCCC1
O=C(N1CCCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@H]1c1ccccc1
539.253255
5.9017
120.12
false
true
false
BRD-K71541229
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc2c(c1)OCO2
0.488429
0.478908
0.483668
0.960797
0.951186
0.955991
1.011043
0.997615
1.004329
0.984863
0.99038
0.987622
null
null
SCB-37414705
XQQAPPSDRHGFKG-CUMRGQLISA-N
1-[[(2r,3s)-10-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
44,499,502
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2c(NC(=O)Nc3ccc4c(c3)OCO4)cccc2C1=O
O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O1)Nc1ccccc1
657.241033
5.4621
141.7
false
true
false
CLINDAMYCIN PALMITATE HYDROCHLORIDE
CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O.Cl
0.55848
0.41466
0.48657
1.121591
1.234437
1.178014
0.977198
1.010334
0.993766
0.912625
0.876984
0.894804
null
null
SCB-52802900
GTNDZRUWKHDICY-UHFFFAOYSA-N
[6-[2-chloro-1-[(1-methyl-4-propylpyrrolidine-2-carbonyl)amino]propyl]-4,5-dihydroxy-2-methylsulfanyloxan-3-yl] hexadecanoate;hydrochloride
17,750,962
CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O.Cl
O=C(NCC1CCCCO1)C1CCCN1
698.386214
6.8435
108.33
false
true
false
BRD-K28562265
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.466061
0.515213
0.490637
0.959819
0.93809
0.948955
1.027088
1.057938
1.042513
0.891205
0.909631
0.900418
null
null
SCB-93662972
WHXGIVVADSTARL-UAVUOLJFSA-N
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2r,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,494,879
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@@H](C)CO)C[C@@H]1C
O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1cnoc1
632.257018
5.33824
149.27
false
true
false
BRD-K60898929
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)NC1CCCCC1
0.533875
0.48068
0.507277
0.94387
0.861089
0.902479
1.01452
1.005197
1.009859
0.953688
1.0192
0.986444
null
null
SCB-11224281
DYMIOMKCTZAAFH-CUVVAGTFSA-N
1-[[(2s,3s)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
44,483,795
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)NC3CCCCC3)c2O1)Nc1ccccc1
619.298154
5.5436
123.24
false
true
false
CELECOXIB
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
0.54712
0.47729
0.512205
0.687133
0.78159
0.734362
1.046255
1.046958
1.046606
0.588758
0.799792
0.694275
null
null
SCB-13856050
RZEKVGVHFLEQIL-UHFFFAOYSA-N
celecoxib
2,662
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1
c1ccc(-c2ccnn2-c2ccccc2)cc1
381.075882
3.51392
77.98
false
true
false
BRD-K15427120
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1
0.34644
0.685573
0.516006
0.885262
0.977448
0.931355
0.996549
0.995265
0.995907
1.005191
1.011974
1.008582
null
null
SCB-10182372
IQSVNIDGIMJPQN-NWDSAUNBSA-N
n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide
44,500,289
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
592.304956
5.2819
95
false
true
false
BRD-K94506710
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CCCC1)C[C@]13CCN(CC1)C(=O)Nc1cccc(c1)F
0.367178
0.694658
0.530918
1.02995
1.044267
1.037109
1.025789
1.019909
1.022849
0.964384
0.961267
0.962825
null
null
SCB-10278243
ZBCSGCPNHJQARN-SANMLTNESA-N
null
null
COc1ccc2c3c([nH]c2c1)[C@H](CO)N(CC1CCCC1)CC31CCN(C(=O)Nc2cccc(F)c2)CC1
O=C(Nc1ccccc1)N1CCC2(CC1)CN(CC1CCCC1)Cc1[nH]c3ccccc3c12
520.284969
5.4205
80.83
false
true
false
BRD-K72691853
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1c(noc1C)C
0.508056
0.573274
0.540665
0.934996
0.923737
0.929366
0.987122
1.000302
0.993712
0.992245
1.013472
1.002859
null
null
SCB-37538383
MYYMGOYXUZYBJC-NJQVLOCASA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
44,497,222
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(Oc3ccccc3)cc1)O2
O=C1Cc2cc(NS(=O)(=O)c3cnoc3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
662.277421
5.16554
134.44
false
true
false
BRD-K95348685
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1c(noc1C)C
0.637151
0.470805
0.553978
0.917545
0.939585
0.928565
0.997983
0.97797
0.987976
1.009634
0.998819
1.004227
null
null
SCB-48056940
IVNKSYFTCQFKFE-NJQVLOCASA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
44,486,873
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2
O=C1Cc2cc(NS(=O)(=O)c3cnoc3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
646.282506
5.04024
125.21
false
true
false
BRD-K59456551
CN(Cc1cnc2nc(nc(c2n1)N)N)c1ccc(cc1)C(=O)N[C@@H](CCC(=O)O)C(=O)O
0.623693
0.498967
0.56133
0.807929
0.767346
0.787638
0.995116
0.989615
0.992366
0.992247
0.96199
0.977119
null
null
SCB-94031947
FBOZXECLQNJBKD-ZDUSSCGKSA-N
methotrexate
126,941
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
c1ccc(NCc2cnc3ncncc3n2)cc1
454.171316
0.2684
210.54
false
true
false
CLONIXIN
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O
0.57577
0.55478
0.565275
0.936202
0.94772
0.941961
0.945585
0.955132
0.950358
0.920107
1.036239
0.978173
1.00755
null
SCB-99131124
CLOMYZFHNHFSIQ-UHFFFAOYSA-N
clonixin
28,718
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O
c1ccc(Nc2ccccn2)cc1
262.050905
3.48522
62.22
false
true
false
BRD-K77113768
Cn1cnc(c1)CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(cc2)Cl)O1
0.507071
0.650075
0.578573
0.93319
0.948857
0.941024
0.983785
0.999139
0.991462
0.955521
1.010718
0.98312
null
null
SCB-54072218
GACAMPUGRFLQMX-YUMYIRISSA-N
(3r,6as,8r,10as)-n-(4-chlorophenyl)-3-hydroxy-8-[2-[2-(1-methylimidazol-4-yl)ethylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
54,659,909
Cn1cnc(CCNC(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(Cl)cc3)O2)c1
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCc1c[nH]cn1
505.209197
1.9637
117.95
false
true
false
ETHYNODIOL DIACETATE
C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C
0.53779
0.62676
0.582275
0.888606
0.905733
0.89717
0.992717
1.02364
1.008178
1.052049
1.087187
1.069618
null
null
SCB-28812618
ONKUMRGIYFNPJW-UHFFFAOYSA-N
ovulen 50
3,304
C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C
C1=C2CCC3C4CCCC4CCC3C2CCC1
384.23006
4.4259
52.6
false
true
false
BRD-K00004536
CN(C)[C@H]1[C@@H]2C[C@H]3[C@@H](C(=O)c4c(cccc4[C@@]3(C)O)O)C(=O)[C@]2(O)C(=O)[C@H](C(=O)NCNCCCC[C@H](N)C(=O)O)C1=O
0.541244
0.63913
0.590187
0.973741
0.968056
0.970899
1.016405
1.016093
1.016249
1.012721
0.967774
0.990247
null
null
SCB-70381416
DZTKAWPWXGIREW-KKSKXDPKSA-N
(2s)-6-[[[(2r,4s,4as,5as,6s,11as,12as)-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4h-tetracene-2-carbonyl]amino]methylamino]-2-aminohexanoic acid
155,903,726
CN(C)[C@@H]1C(=O)[C@@H](C(=O)NCNCCCC[C@H](N)C(=O)O)C(=O)[C@@]2(O)C(=O)[C@@H]3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12
O=C1CC(=O)C2C(=O)[C@@H]3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
602.258793
-1.7078
236.66
false
true
false
BRD-K03692199
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1cccs1
0.499554
0.681459
0.590507
1.050641
0.972843
1.011742
1.047954
1.068329
1.058141
0.944612
0.981262
0.962937
null
null
SCB-81086431
QYDRUHXYGFHOMI-LZJCXSABSA-N
n-[(2s,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
44,501,928
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
O=C1Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](CNCc2ccccc2)CCN1
625.123869
5.1367
99.18
false
true
false
BRD-K94043075
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.608927
0.582445
0.595686
0.684874
0.69364
0.689257
0.943698
0.942011
0.942855
0.834891
0.903848
0.86937
null
null
SCB-11139289
YDQHBDWJWTWAAY-QPPRZBLKSA-N
1-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea
54,614,587
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
O=C1Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@@H](CNCc2ccc3c(c2)OCO3)CCN1
642.26652
5.3591
112.6
false
true
false
BRD-K76096161
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)C1=CCCC1
0.572696
0.61918
0.595938
0.994391
0.962649
0.97852
0.982613
0.984948
0.98378
0.944657
0.969097
0.956877
null
null
SCB-46978701
LUFJRQWNKONJSW-RHGYRFJNSA-N
1-[[(2r,3s)-8-(cyclopenten-1-yl)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
54,622,425
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ncc(C3=CCCC3)cc2C1=O
O=C(NC[C@H]1CCNC(=O)c2cc(C3=CCCC3)cnc2O1)Nc1ccccc1
546.24539
5.0517
95
false
true
false
BRD-K63179021
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1c(noc1C)C
0.646453
0.547993
0.597223
1.010153
1.039839
1.024996
0.962481
0.98498
0.973731
0.925658
0.906956
0.916307
null
null
SCB-62698277
IVNKSYFTCQFKFE-KECSPFHLSA-N
n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
44,488,662
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(-c3ccccc3)cc1)O2
O=C1Cc2cc(NS(=O)(=O)c3cnoc3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
646.282506
5.04024
125.21
false
true
false
BRD-K57928378
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1cccc2ccccc12
0.614628
0.582183
0.598406
1.003404
0.973295
0.98835
0.597247
0.588663
0.592955
0.938095
0.889608
0.913851
null
null
SCB-17517935
BTLLXVPFEFNRJB-DDFCPOBKSA-N
3-cyclohexyl-1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-10-(naphthalen-1-ylcarbamoylamino)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,484,371
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O
O=C(Nc1cccc2c1O[C@H](CNC(=O)NC1CCCCC1)CCNC2=O)Nc1cccc2ccccc12
601.326419
5.678
123.24
false
true
false
BRD-K76425827
OS(=O)(=O)CCN1C(=S)S/C(=C\c2cn(nc2-c2ccc(cc2)OCc2ccccc2F)-c2ccccc2)C1=O
0.583011
0.614349
0.59868
1.134913
1.104235
1.119574
0.983821
0.979277
0.981549
0.906317
0.987161
0.946739
null
null
SCB-59947518
YSZRDGCESQUOBE-UHFFFAOYSA-N
2-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
3,823,393
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccccc3F)cc2)SC(=S)N1CCS(=O)(=O)O
O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
595.070562
5.3464
101.73
false
true
false
BRD-K66328396
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)CC1CCCCC1)NC(=O)c1nc2ccccc2s1
0.604589
0.597288
0.600939
1.02722
1.001877
1.014549
1.03943
1.043257
1.041344
0.939237
0.950983
0.94511
null
null
SCB-11111420
HCIBUZGQUWCBJD-YPCDYVTLSA-N
n-[(2r,3r)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-1,3-benzothiazole-2-carboxamide
44,496,082
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)c3nc4ccccc4s3)c2O[C@H]1CN(C)CC1CCCCC1
O=C(Nc1cccc2c1O[C@@H](CNCC1CCCCC1)CCNC2=O)c1nc2ccccc2s1
564.277027
5.2808
95
false
true
false
BRD-K34318928
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1
0.581145
0.62399
0.602568
0.971925
0.902707
0.937316
1.020208
1.025796
1.023002
0.99832
1.009275
1.003797
null
null
SCB-10871519
IQSVNIDGIMJPQN-XIWHWFKQSA-N
n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide
44,500,829
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
592.304956
5.2819
95
false
true
false
BRD-K19276455
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.807464
0.39812
0.602792
0.983573
0.993827
0.9887
0.899889
0.856488
0.878189
0.99317
0.995428
0.994299
null
null
SCB-36237456
DDKAONHFXKEPHW-DSNGTPCMSA-N
3-(1,3-benzodioxol-5-yl)-1-[[(2s,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,202,542
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc3c(c2)OCO3)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccc2c(c1)OCO2
657.241033
5.4621
141.7
false
true
false
BRD-K90970053
CN(C)CCCNC(=O)[C@]1(Cc2ccccc2I)[C@@H](N(C2CCCCC2)C(=O)c2ccccc21)c1ccc(cc1)CO
0.654102
0.555638
0.60487
0.064309
0.085114
0.074711
0.959843
0.985508
0.972676
0.073711
0.191456
0.132583
null
null
SCB-10115186
KGMPGGRZIDVJCC-SHUZPENHSA-N
(3s,4s)-2-cyclohexyl-n-[3-(dimethylamino)propyl]-3-[4-(hydroxymethyl)phenyl]-4-[(2-iodophenyl)methyl]-1-oxo-3h-isoquinoline-4-carboxamide
23,747,902
CN(C)CCCNC(=O)[C@@]1(Cc2ccccc2I)c2ccccc2C(=O)N(C2CCCCC2)[C@H]1c1ccc(CO)cc1
O=C1c2ccccc2C(Cc2ccccc2)[C@H](c2ccccc2)N1C1CCCCC1
679.22709
5.8617
72.88
false
true
false
BRD-K53271652
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.578681
0.633792
0.606237
1.044504
1.08109
1.062797
0.987565
1.000506
0.994035
0.950694
0.978649
0.964672
null
null
SCB-87295002
YUKCNNACWFASQX-BCDQWZCSSA-N
1-[(2r,3s)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea
44,499,304
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
O=C(Nc1ccccc1)Nc1cccc2c1O[C@@H](CNCc1ccc3c(c1)OCO3)CCNC2=O
628.25087
5.4302
112.6
false
true
false
BRD-K38001379
C[C@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(c(c1)Cl)Cl)NS(=O)(=O)c1cccs1
0.620065
0.619234
0.619649
1.020753
0.996901
1.008827
1.007831
1.026838
1.017334
1.018291
1.023783
1.021037
null
null
SCB-38699052
QYDRUHXYGFHOMI-GNBJCERTSA-N
n-[(2s,3s)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
44,617,826
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NS(=O)(=O)c3cccs3)cc2CC1=O
O=C1Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](CNCc2ccccc2)CCN1
625.123869
5.1367
99.18
false
true
false
BRD-K47235296
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1c(noc1C)C)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.510924
0.73135
0.621137
0.996304
0.985554
0.990929
0.994006
0.983557
0.988781
1.079358
1.048621
1.063989
null
null
SCB-83055756
WHXGIVVADSTARL-SRGWNRLKSA-N
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,492,958
Cc1noc(C)c1NC(=O)N(C)C[C@@H]1Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C(=O)N([C@H](C)CO)C[C@@H]1C
O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1cnoc1
632.257018
5.33824
149.27
false
true
false
FLUNIXIN MEGLUMINE
CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
0.60743
0.64197
0.6247
0.955809
0.964241
0.960025
0.981698
0.977647
0.979672
0.890291
0.736575
0.813433
1.0424
null
SCB-90464533
MGCCHNLNRBULBU-UHFFFAOYSA-N
6-(methylamino)hexane-1,2,3,4,5-pentol 2-[2-methyl-3-(trifluoromethyl)anilino]-3-pyridinecarboxylic acid
6,713,974
CNCC(O)C(O)C(O)C(O)CO.Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F
c1ccc(Nc2ccccn2)cc1
491.187935
0.49232
175.4
false
true
false
BRD-K14556560
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1cccs1
0.583311
0.670559
0.626935
0.921478
0.897972
0.909725
0.985295
0.996416
0.990855
0.903781
1.003835
0.953808
null
null
SCB-66429384
WULYQGLHTIOQJV-OVWOLCBMSA-N
n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
44,501,578
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
633.233113
5.4969
99.18
false
true
false
BRD-K85788446
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1ccc2c(c1)OCO2
0.651911
0.602764
0.627338
1.051661
1.0264
1.039031
1.036291
0.976347
1.006319
0.864639
0.919866
0.892252
null
null
SCB-37569489
XQQAPPSDRHGFKG-DRGJWEBESA-N
1-[[(2s,3r)-10-(1,3-benzodioxol-5-ylcarbamoylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
44,497,562
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
O=C(NC[C@@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccc4c(c3)OCO4)c2O1)Nc1ccccc1
657.241033
5.4621
141.7
false
true
false
BRD-K65617174
CC1=CC(=O)N=C(N1)n1nc(cc1C)C
0.59918
0.660042
0.629611
1.031411
1.024697
1.028054
1.02815
1.025873
1.027012
0.868478
0.889311
0.878895
null
null
SCB-50462254
XIFVEJXUSTTZKD-UHFFFAOYSA-N
2-(3,5-dimethyl-1h-pyrazol-1-yl)-6-methylpyrimidin-4-ol
135,449,532
Cc1cc(C)n(-c2nc(=O)cc(C)[nH]2)n1
O=c1cc[nH]c(-n2cccn2)n1
204.101111
0.88086
63.57
false
true
false
BRD-K32625677
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1
0.617498
0.645447
0.631473
0.923052
0.990072
0.956562
0.987608
0.964076
0.975842
0.847129
0.879802
0.863466
null
null
SCB-29239084
NLDQNXPJJNOIIK-NPPPIGHJSA-N
n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide
44,495,161
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)c3ccncc3)c2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C(Nc1cccc2c1O[C@@H](CNCc1ccc(-c3ccccc3)cc1)CCNC2=O)c1ccncc1
578.289306
5.353
95
false
true
false
BRD-K75749846
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.551635
0.713381
0.632508
0.954383
0.895516
0.92495
0.976799
0.98878
0.98279
0.99445
0.932575
0.963513
null
null
SCB-85854686
DDKAONHFXKEPHW-RYTUXRKISA-N
3-(1,3-benzodioxol-5-yl)-1-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,499,662
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)C(=O)Nc1ccc2c(c1)OCO2
O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccc2c(c1)OCO2
657.241033
5.4621
141.7
false
true
false
BRD-K15282686
O=S(=O)(NCCCCN(C/C=C/c1ccccc1)C/C=C/c1ccccc1)c1cccc2cnccc12
0.54236
0.724974
0.633667
1.027335
1.021786
1.024561
1.032594
1.026248
1.029421
0.93266
0.957496
0.945078
null
null
SCB-79918454
KSLYFUJKTIMIHL-UHFFFAOYSA-N
null
null
O=S(=O)(NCCCCN(C/C=C/c1ccccc1)C/C=C/c1ccccc1)c1cccc2cnccc12
O=S(=O)(NCCCCN(C/C=C/c1ccccc1)C/C=C/c1ccccc1)c1cccc2cnccc12
511.229348
6.0221
62.3
false
true
false
BRD-K54778143
CCOC(=O)/C=C/C(=O)N1CCC=CC1=O
0.649013
0.625016
0.637014
0.631368
0.445809
0.538588
0.606173
0.602178
0.604175
1.04847
1.034263
1.041367
null
null
SCB-18383944
RRPKBLGOOVGRME-UHFFFAOYSA-N
null
null
CCOC(=O)/C=C/C(=O)N1CCC=CC1=O
O=C1C=CCCN1
223.084458
0.4208
63.68
false
true
false
BRD-A18705706
OC[C@H]1O[C@@H]([C@@H](O)[C@@H]1O)N1C=CC=NC1=O
0.688802
0.586882
0.637842
1.030041
1.00359
1.016815
0.994147
0.996867
0.995507
0.893797
0.93065
0.912223
null
null
SCB-79343997
RPQZTTQVRYEKCR-NGJRWZKOSA-N
null
null
O=c1ncccn1[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
O=c1ncccn1[C@@H]1CCCO1
228.074621
-2.1452
104.81
false
true
false
BRD-K07657628
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.658651
0.641396
0.650023
0.915191
1.036236
0.975714
0.60867
0.610081
0.609376
1.022625
1.000604
1.011615
null
null
SCB-19812595
YUKCNNACWFASQX-TWUWCHPWSA-N
1-[(2s,3s)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea
44,498,289
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc3c(c2)OCO3)Oc2c(NC(=O)Nc3ccc(C(F)(F)F)cc3)cccc2C1=O
O=C(Nc1ccccc1)Nc1cccc2c1O[C@H](CNCc1ccc3c(c1)OCO3)CCNC2=O
628.25087
5.4302
112.6
false
true
false
BRD-K42411114
CC(C)(C)S(=O)N1Cc2cc(nc(c2[C@@H]1CCO)-c1cccc(c1)-c1cccc(c1)F)C(=O)NCc1ccc2c(c1)OCO2
0.645701
0.666115
0.655908
0.866567
0.92626
0.896414
1.017012
0.995058
1.006035
0.922016
0.857378
0.889697
null
null
SCB-87007830
XOYFHYOPEFTPNX-DNAUWEQISA-N
(3s)-n-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylsulfinyl-4-[3-(3-fluorophenyl)phenyl]-3-(2-hydroxyethyl)-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide
60,192,651
CC(C)(C)S(=O)N1Cc2cc(C(=O)NCc3ccc4c(c3)OCO4)nc(-c3cccc(-c4cccc(F)c4)c3)c2[C@@H]1CCO
O=C(NCc1ccc2c(c1)OCO2)c1cc2c(c(-c3cccc(-c4ccccc4)c3)n1)CNC2
615.22032
5.9147
100.99
false
true
false
BRD-K43177952
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1)C#Cc1ccccc1F
0.662036
0.650437
0.656236
1.025381
1.01709
1.021236
0.993573
0.987633
0.990603
0.987081
0.998761
0.992921
null
null
SCB-62329525
IKXQBUOOWDZZTO-IZVMNLJQSA-N
n-[[(2r,3s)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide
54,629,538
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1
O=C(Cc1ccncc1)NC[C@H]1CCNC(=O)c2cc(C#Cc3ccccc3)cnc2O1
530.232934
2.9367
95.86
false
true
false
BRD-K26202830
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.670753
0.648084
0.659419
0.948726
0.987419
0.968073
0.722298
0.643566
0.682932
0.844178
0.89483
0.869504
null
null
SCB-29038271
YUKCNNACWFASQX-HNPLUWAHSA-N
1-[(2r,3r)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-[4-(trifluoromethyl)phenyl]urea
44,495,260
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@H]1CN(C)Cc1ccc2c(c1)OCO2
O=C(Nc1ccccc1)Nc1cccc2c1O[C@@H](CNCc1ccc3c(c1)OCO3)CCNC2=O
628.25087
5.4302
112.6
false
true
false
BRD-K91485395
OS(=O)(=O)CCN1C(=S)S/C(=C\c2cn(nc2-c2ccc(cc2)OCc2ccc(cc2)Cl)-c2ccccc2)C1=O
0.543109
0.77574
0.659425
1.030591
0.965558
0.998074
1.027437
1.032619
1.030028
0.943069
0.999827
0.971448
null
null
SCB-10262082
UEMVHDDFBLKUGI-UHFFFAOYSA-N
2-[5-[[3-[4-[(4-chlorophenyl)methoxy]phenyl]-1-phenyl-4-pyrazolyl]methylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]ethanesulfonic acid
4,601,225
O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(Cl)cc3)cc2)SC(=S)N1CCS(=O)(=O)O
O=C1NC(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
611.041011
5.8607
101.73
false
true
false
BRD-K41263152
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1cccs1
0.720013
0.600772
0.660392
0.550512
0.897184
0.723848
0.709853
0.787175
0.748514
0.922353
0.966265
0.944309
null
null
SCB-24246877
JBCZMOYIWNFGFF-NCLPYWGKSA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
44,501,629
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
O=C1Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
649.228028
5.6222
108.41
false
true
false
BRD-K25330450
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NC(=O)Cn1cnnn1
0.67226
0.648632
0.660446
1.081523
1.041209
1.061366
1.033695
1.045342
1.039519
0.972062
0.96292
0.967491
null
null
SCB-52711557
PROAVNUGSAEHPP-OVMXQCPESA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-(1-tetrazolyl)acetamide
44,503,205
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
O=C1Cc2cc(NC(=O)Cn3cnnn3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
613.301267
3.3851
134.94
false
true
false
BRD-K69619962
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1cccs1
0.709482
0.612236
0.660859
0.954442
0.93808
0.946261
1.031643
1.02044
1.026042
0.865021
1.076498
0.970759
null
null
SCB-79742038
JBCZMOYIWNFGFF-OVWOLCBMSA-N
n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
44,500,500
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccc(Oc2ccccc2)cc1
O=C1Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
649.228028
5.6222
108.41
false
true
false
BRD-K82367025
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)Nc1c(noc1C)C
0.621005
0.703906
0.662456
1.007187
1.030243
1.018715
1.014548
1.010023
1.012286
1.120891
1.128734
1.124813
null
null
SCB-17929142
LXSDQSBECRGXGK-BFIDETRKSA-N
1-[[(2r,3r)-8-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
44,492,724
Cc1noc(C)c1NC(=O)Nc1ccc2c(c1)C(=O)N([C@H](C)CO)C[C@@H](C)[C@H](CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1)O2
O=C(NC[C@H]1CCNC(=O)c2cc(NC(=O)Nc3cnoc3)ccc2O1)Nc1ccccc1
632.257018
5.33824
149.27
false
true
false
BRD-K14863829
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NC(=O)NC1CCCCC1
0.678472
0.650414
0.664443
0.766742
0.800273
0.783508
0.995602
0.995745
0.995674
1.095838
1.05955
1.077694
null
null
SCB-38016961
DYMIOMKCTZAAFH-KYTVRQNUSA-N
1-[[(2r,3r)-10-[[(cyclohexylamino)-oxomethyl]amino]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
44,489,174
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)NC3CCCCC3)c2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)NC3CCCCC3)c2O1)Nc1ccccc1
619.298154
5.5436
123.24
false
true
false
BRD-A73987020
CC(=O)O[C@]1(CN2CCC1CC2)C#N
0.664242
0.670611
0.667426
0.07651
0.07755
0.07703
0.949623
0.907991
0.928807
0.110137
0.118856
0.114496
null
null
SCB-52476590
SNQOLWZDRHCFQW-JTQLQIEISA-N
[(3r)-3-cyano-1-azabicyclo[2.2.2]octan-3-yl] acetate
685,340
CC(=O)O[C@@]1(C#N)CN2CCC1CC2
C1CN2CCC1CC2
194.105528
0.53748
53.33
false
true
false
BRD-K09671507
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NS(=O)(=O)c1cccs1
0.576917
0.759853
0.668385
1.109365
0.990071
1.049718
1.052243
1.043321
1.047782
0.894591
0.904087
0.899339
null
null
SCB-67887546
WULYQGLHTIOQJV-NCLPYWGKSA-N
n-[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
44,502,551
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
633.233113
5.4969
99.18
false
true
false
BRD-K22577321
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1)C#CC1CCCCC1
0.742437
0.597058
0.669748
0.945706
1.007538
0.976622
0.982955
0.989239
0.986097
0.957234
0.933531
0.945382
null
null
SCB-97458889
GQWDFIHJYUCZIN-UXWDXCIHSA-N
n-[[(4s,5s)-8-(2-cyclohexylethynyl)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide
54,628,564
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O[C@@H]1CN(C)C(=O)Cc1ccncc1
O=C(Cc1ccncc1)NC[C@@H]1CCNS(=O)(=O)c2ccc(C#CC3CCCCC3)cc2O1
553.261042
3.4831
100.04
false
true
false
ALLYLESTRENOL
C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C
0.59504
0.75162
0.67333
0.998783
0.891042
0.944913
0.113054
0.12365
0.118352
0.595639
0.647703
0.621671
null
null
SCB-10783668
ATXHVCQZZJYMCF-UHFFFAOYSA-N
17-allyl-13-methyl-2,3,6,7,8,9,10,11,12,14,15,16-dodecahydro-1h-cyclopenta[a]phenanthren-17-ol
2,096
C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C
C1=C2CCC3C4CCCC4CCC3C2CCC1
300.245316
5.2564
20.23
false
true
false
BRD-K87443457
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1c(noc1C)C
0.678177
0.669548
0.673863
0.98608
0.808094
0.897087
1.007445
1.009555
1.0085
1.060213
1.042378
1.051295
null
null
SCB-98810188
MYYMGOYXUZYBJC-KECSPFHLSA-N
n-[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
44,500,497
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)Cc1ccc(Oc3ccccc3)cc1)O2
O=C1Cc2cc(NS(=O)(=O)c3cnoc3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
662.277421
5.16554
134.44
false
true
false
BRD-K29719951
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1)NC(=O)Nc1cccc2ccccc12
0.656344
0.70051
0.678427
0.974674
0.955458
0.965066
0.601831
0.923654
0.762743
1.065872
0.969919
1.017896
null
null
SCB-95433728
XNHZQQLIHVNGMI-NOMHHCBYSA-N
1-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-10-yl]-3-naphthalen-1-ylurea
44,493,426
C[C@H]1CN([C@@H](C)CO)C(=O)c2cccc(NC(=O)Nc3cccc4ccccc34)c2O[C@@H]1CN(C)S(=O)(=O)c1cccs1
O=C(Nc1cccc2c1O[C@H](CNS(=O)(=O)c1cccs1)CCNC2=O)Nc1cccc2ccccc12
622.191977
5.0861
128.28
false
true
false
BRD-K85112460
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1
0.64373
0.713741
0.678735
0.782305
0.746339
0.764322
1.034724
1.03664
1.035682
0.864222
0.806667
0.835444
null
null
SCB-47493597
IQSVNIDGIMJPQN-BCIXQDHQSA-N
n-[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide
44,617,075
C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
592.304956
5.2819
95
false
true
false
BRD-K88821227
Cn1cnc(c1)CCNC(=O)C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(cc2)C(F)(F)F)O1
0.742729
0.618406
0.680567
0.95572
0.972931
0.964325
0.993682
0.990473
0.992077
1.000139
1.042543
1.021341
null
null
SCB-66734327
TWGHTEGHSVIJBR-CLAROIROSA-N
glytoucan:g76510dd
54,657,510
Cn1cnc(CCNC(=O)C[C@@H]2CC[C@H]3[C@@H](COC[C@H](O)CN3C(=O)Nc3ccc(C(F)(F)F)cc3)O2)c1
O=C(C[C@@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCc1c[nH]cn1
539.235554
2.3291
117.95
false
true
false
BRD-K96515491
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc(cc1)Oc1ccccc1)NS(=O)(=O)c1c(noc1C)C
0.673874
0.688261
0.681067
1.069504
1.147194
1.108349
0.99883
0.980522
0.989676
1.005885
0.985265
0.995575
null
null
SCB-43673908
MYYMGOYXUZYBJC-YHJOQWEYSA-N
n-[(2s,3s)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
44,503,319
Cc1noc(C)c1S(=O)(=O)Nc1ccc2c(c1)CC(=O)N([C@@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc1ccc(Oc3ccccc3)cc1)O2
O=C1Cc2cc(NS(=O)(=O)c3cnoc3)ccc2O[C@H](CNCc2ccc(Oc3ccccc3)cc2)CCN1
662.277421
5.16554
134.44
false
true
false
BRD-K52456176
C[C@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)NC1CCCCC1)NC(=O)Nc1cccc2ccccc12
0.712456
0.660781
0.686619
1.04525
0.914955
0.980103
0.582481
0.70921
0.645845
0.975672
1.036912
1.006292
null
null
SCB-65679731
BTLLXVPFEFNRJB-BURCIIJTSA-N
3-cyclohexyl-1-[[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-10-(naphthalen-1-ylcarbamoylamino)-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
44,485,587
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)NC2CCCCC2)Oc2c(NC(=O)Nc3cccc4ccccc34)cccc2C1=O
O=C(Nc1cccc2c1O[C@@H](CNC(=O)NC1CCCCC1)CCNC2=O)Nc1cccc2ccccc12
601.326419
5.678
123.24
false
true
false
BRD-K18637162
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)-c1ccccc1)NC(=O)c1ccncc1
0.730599
0.643178
0.686888
0.941232
0.920959
0.931095
1.022637
1.031804
1.027221
1.073932
1.047758
1.060845
null
null
SCB-39327213
IQSVNIDGIMJPQN-UVNCRYBCSA-N
n-[(2r,3r)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-pyridinecarboxamide
44,501,672
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)c3ccncc3)ccc2O[C@H]1CN(C)Cc1ccc(-c2ccccc2)cc1
O=C1Cc2cc(NC(=O)c3ccncc3)ccc2O[C@@H](CNCc2ccc(-c3ccccc3)cc2)CCN1
592.304956
5.2819
95
false
true
false
BRD-K08677825
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccc(cc1)C(F)(F)F
0.841356
0.532596
0.686976
1.049014
0.997309
1.023161
0.986915
0.971304
0.97911
1.012177
1.002557
1.007367
null
null
SCB-10433254
YDQHBDWJWTWAAY-FNFPNEPISA-N
1-[(2s,3s)-2-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-[4-(trifluoromethyl)phenyl]urea
44,501,705
C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@@H]1CN(C)Cc1ccc2c(c1)OCO2
O=C1Cc2cc(NC(=O)Nc3ccccc3)ccc2O[C@H](CNCc2ccc3c(c2)OCO3)CCN1
642.26652
5.3591
112.6
false
true
false
BRD-K90513690
CO[C@H]1C[C@H](C)[C@@H](OC)C2=CC(=O)C=C(NC(=O)/C(=C/C=C\[C@H](OC)[C@@H](OC(=O)N)/C(=C/[C@H](C)[C@H]1O)C)C)C2=O
0.707078
0.669441
0.688259
1.046562
1.011561
1.029062
0.998112
1.005846
1.001979
0.909403
1.003475
0.956439
null
null
SCB-41686590
DWFFHRSGCPBMKD-UKHYHDJGSA-N
null
null
CO[C@H]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C=C(C2=O)[C@H](OC)[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O
O=C1C=C2CCCCCCC=CCC/C=C\C=CC(=O)NC(=C1)C2=O
560.273381
2.0592
163.48
false
true
false
BRD-K82328780
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(ccc2O[C@H]1CN(C)Cc1ccc(cc1)C(=O)Nc1ccccc1N)NC(=O)C1CCCCC1
0.693248
0.684933
0.689091
0.921703
0.919335
0.920519
1.03503
1.003437
1.019234
0.954107
0.974258
0.964182
null
null
SCB-11402473
CMTIPOGQFXEGCZ-DGHZZKTQSA-N
n-(2-aminophenyl)-4-[[[(2r,3r)-9-(cyclohexanecarbonylamino)-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
44,506,895
C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)Nc2ccccc2N)cc1
O=C1Cc2cc(NC(=O)C3CCCCC3)ccc2O[C@@H](CNCc2ccc(C(=O)Nc3ccccc3)cc2)CCN1
655.37337
5.3209
137.23
false
true
false
BRD-K51910531
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1)C#Cc1ccccc1F
0.690916
0.691745
0.69133
1.008754
0.986473
0.997613
0.986055
0.977266
0.981661
1.007665
1.036883
1.022274
null
null
SCB-15094514
IKXQBUOOWDZZTO-GNMOFYLKSA-N
n-[[(2r,3r)-8-[2-(2-fluorophenyl)ethynyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-pyridin-4-ylacetamide
54,629,534
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@H]1CN(C)C(=O)Cc1ccncc1
O=C(Cc1ccncc1)NC[C@H]1CCNC(=O)c2cc(C#Cc3ccccc3)cnc2O1
530.232934
2.9367
95.86
false
true
false