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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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
|
BRD-K96640402
| 1.00545
| 1.124527
| 1.064989
|
SCB-11690517
|
TWGHTEGHSVIJBR-KJJMTIBFSA-N
|
glytoucan:g89231ux
| 54,657,507
|
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
| true
| false
| false
|
CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2C)[C@H](CO)O1
|
BRD-K96648701
| 1.225705
| 1.016061
| 1.120883
|
SCB-10278505
|
HATKUJHYXRUFAB-PMPSAXMXSA-N
|
n-[(2r,3s,6r)-6-[2-(ethylsulfonylamino)ethyl]-2-(hydroxymethyl)oxan-3-yl]-2-methylbenzenesulfonamide
| 54,643,660
|
CCS(=O)(=O)NCC[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2C)[C@H](CO)O1
|
O=S(=O)(N[C@H]1CCCOC1)c1ccccc1
| 420.138879
| 0.51122
| 121.8
| true
| false
| false
|
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
|
BRD-K96652989
| 0.838787
| 0.760203
| 0.799495
|
SCB-10860048
|
HYQDYNVKVXEYDN-XFQAVAEZSA-N
|
1-[[(4r,5r)-8-bromo-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-3-(2-methoxyphenyl)-1-methylurea
| 54,619,636
|
COc1ccccc1NC(=O)N(C)C[C@@H]1Oc2cc(Br)ccc2S(=O)(=O)N([C@@H](C)CO)C[C@H]1C
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)Nc1ccccc1
| 555.103869
| 3.3902
| 108.41
| true
| false
| false
|
[N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
|
BRD-K96668916
| 1.11283
| 1.286388
| 1.199609
|
SCB-51825120
|
XLZOZURURZPDDK-LXANVCGNSA-N
|
(4r,5r)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-n-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5h-1,3-oxazole-4-carboxamide
| 23,777,595
|
[N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NCc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccccc1N=[N+]=[N-]
|
O=C(NCc1ccccc1)[C@]1(Cc2ccccc2)N=C(c2ccccc2)O[C@@H]1c1ccccc1
| 602.239001
| 7.1474
| 177.67
| true
| false
| false
|
Cc1ncc(CO)c(CN)c1O
|
BRD-K96669468
| 1.008708
| 1.095546
| 1.052127
|
SCB-34121378
|
NHZMQXZHNVQTQA-UHFFFAOYSA-N
|
cid 11205997
| 11,205,997
|
Cc1ncc(CO)c(CN)c1O
|
c1ccncc1
| 168.089878
| 0.04662
| 79.37
| true
| false
| false
|
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C
|
BRD-K96686914
| 1.08267
| 1.057924
| 1.070297
|
SCB-80443667
|
HPEVNYUVWQLRIG-DFIYOIEZSA-N
|
n-[(4r,7s,8r)-5-[2-(dimethylamino)acetyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-15-yl]benzamide
| 54,635,256
|
CO[C@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccc3)cc2OC[C@@H](C)N(C(=O)CN(C)C)C[C@@H]1C
|
O=C(Nc1ccc2c(c1)OCCNCCCCNC2=O)c1ccccc1
| 510.28422
| 2.8331
| 91.42
| true
| false
| false
|
Cc1cc(C)n(C)c(=O)c1C(=O)O
|
BRD-K96691360
| 0.722902
| 1.083918
| 0.90341
|
SCB-26074182
|
GIKBELMYOXKJOC-UHFFFAOYSA-N
|
1,4,6-trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
| 6,501,006
|
Cc1cc(C)n(C)c(=O)c1C(=O)O
|
O=c1cccc[nH]1
| 181.073893
| 0.70034
| 59.3
| true
| false
| false
|
CCCc1cc(=O)nc(SCC(N)=O)[nH]1
|
BRD-K96700333
| 0.918988
| 0.809885
| 0.864437
|
SCB-51632305
|
MISINXDMDMFTDO-UHFFFAOYSA-N
|
2-(4-hydroxy-6-propyl-2-pyrimidinylthio)acetamide
| 135,415,403
|
CCCc1cc(=O)nc(SCC(N)=O)[nH]1
|
O=c1cc[nH]cn1
| 227.072848
| 0.2998
| 88.84
| true
| false
| false
|
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)O3)c1
|
BRD-K96713984
| 0.831058
| 0.795489
| 0.813273
|
SCB-70365825
|
QMNGWUQFDFUPIZ-FYQCMVGJSA-N
|
glytoucan:g54400ao
| 54,619,316
|
COc1cccc(C#Cc2cnc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)C2CCOCC2)O3)c1
|
O=C1NCC[C@@H](CNC(=O)C2CCOCC2)Oc2ncc(C#Cc3ccccc3)cc21
| 535.268236
| 2.5951
| 101.43
| true
| false
| false
|
O=C1CCCNc2ccc(Cl)cc21
|
BRD-K96716867
| 0.737155
| 1.086505
| 0.91183
|
SCB-77363335
|
AHESNFIUAHTYGS-UHFFFAOYSA-N
|
7-chloro-2,3,4,5-tetrahydro-1h-1-benzazepin-5-one
| 22,903,483
|
O=C1CCCNc2ccc(Cl)cc21
|
O=C1CCCNc2ccccc21
| 195.045092
| 2.7284
| 29.1
| true
| false
| false
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1
|
BRD-K96732282
| 0.959199
| 0.83421
| 0.896704
|
SCB-31601432
|
LTEMDBJMCLHMAZ-KSZLIROESA-N
|
4-fluoro-n-[(2r,3r,6r)-2-(hydroxymethyl)-6-[2-oxo-2-(pyrimidin-4-ylmethylamino)ethyl]-3,6-dihydro-2h-pyran-3-yl]benzamide
| 54,642,936
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccc(F)cc2)[C@H](CO)O1)NCc1ccncn1
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)c2ccccc2)CO1)NCc1ccncn1
| 400.154683
| 0.7365
| 113.44
| true
| false
| false
|
C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1
|
BRD-K96758818
| 0.920006
| 1.013462
| 0.966734
|
SCB-84787275
|
UMSXKPYDDCMRPB-IAXSHLOXSA-N
|
[(1s)-2-[[(2s)-2-[2-[[(2s)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-1-phenylethyl] (2s)-2-[(4-fluorophenyl)methyl]hex-5-enoate
| 44,201,504
|
C=CCC[C@@H](Cc1ccc(F)cc1)C(=O)O[C@H](CNC(=O)[C@@H](CC=C)CC(=O)N[C@H](CO)Cc1ccccc1)c1ccccc1
|
O=C(CCC(=O)NC[C@@H](OC(=O)CCc1ccccc1)c1ccccc1)NCCc1ccccc1
| 614.315601
| 5.6535
| 104.73
| true
| false
| false
|
Cc1ccc2oc(=O)cc(Cl)c2c1
|
BRD-K96763547
| 1.250374
| 0.951089
| 1.100732
|
SCB-29279587
|
GTUCZSVDWDNQHV-UHFFFAOYSA-N
|
4-chloro-6-methyl-2h-chromen-2-one
| 12,003,550
|
Cc1ccc2oc(=O)cc(Cl)c2c1
|
O=c1ccc2ccccc2o1
| 194.013457
| 2.75482
| 30.21
| true
| false
| false
|
COc1cccc(-c2cn(CC[C@@H]3CC[C@H](NS(=O)(=O)c4ccccc4Cl)[C@H](CO)O3)nn2)c1
|
BRD-K96765679
| 1.03114
| 0.984879
| 1.008009
|
SCB-89190975
|
DEHVLIJGAJYIBN-XJABCFGWSA-N
|
2-chloro-n-[(2r,3s,6s)-2-(hydroxymethyl)-6-[2-[4-(3-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]benzenesulfonamide
| 54,641,663
|
COc1cccc(-c2cn(CC[C@@H]3CC[C@H](NS(=O)(=O)c4ccccc4Cl)[C@H](CO)O3)nn2)c1
|
O=S(=O)(N[C@H]1CC[C@@H](CCn2cc(-c3ccccc3)nn2)OC1)c1ccccc1
| 506.139069
| 2.8842
| 115.57
| true
| false
| false
|
CCOC(=O)Cn1cnc2ccccc2c1=O
|
BRD-K96766407
| 1.227798
| 1.008947
| 1.118372
|
SCB-43587151
|
RURYEGCWXIGBNQ-UHFFFAOYSA-N
|
ethyl 4-oxo-3(4h)-quinazolineacetate
| 729,358
|
CCOC(=O)Cn1cnc2ccccc2c1=O
|
O=c1[nH]cnc2ccccc12
| 232.084792
| 0.9596
| 61.19
| true
| false
| false
|
CCc1cc(C(N)=O)c(N)s1
|
BRD-K96781538
| 0.985556
| 0.931507
| 0.958531
|
SCB-13038961
|
DDZKKEPWYTVGGC-UHFFFAOYSA-N
|
2-amino-5-ethylthiophene-3-carboxamide
| 3,253,115
|
CCc1cc(C(N)=O)c(N)s1
|
c1ccsc1
| 170.051384
| 0.9916
| 69.11
| true
| false
| false
|
Nc1cc(=O)[nH]c(=O)n1-c1ccc(Cl)cc1
|
BRD-K96813316
| 0.979235
| 1.096021
| 1.037628
|
SCB-27703813
|
UUADWYZGUGMKLK-UHFFFAOYSA-N
|
6-amino-1-(4-chlorophenyl)pyrimidine-2,4(1h,3h)-dione
| 702,879
|
Nc1cc(=O)[nH]c(=O)n1-c1ccc(Cl)cc1
|
O=c1ccn(-c2ccccc2)c(=O)[nH]1
| 237.030504
| 0.7614
| 80.88
| true
| false
| false
|
O=C(O)c1csc2c1CCCCC2
|
BRD-K96919778
| 0.875345
| 0.902509
| 0.888927
|
SCB-16735884
|
LVAMTNXEXAHKJV-UHFFFAOYSA-N
|
5,6,7,8-tetrahydro-4h-cyclohepta[b]thiophene-3-carboxylic acid
| 6,623,208
|
O=C(O)c1csc2c1CCCCC2
|
c1cc2c(s1)CCCCC2
| 196.055801
| 2.7152
| 37.3
| true
| false
| false
|
O=C(O)CCN=C1NC(=O)CS1
|
BRD-K96926759
| 1.045594
| 1.149425
| 1.097509
|
SCB-97122995
|
KJMVRLYBMMSINS-UHFFFAOYSA-N
|
3-(4-oxo-4,5-dihydro-thiazol-2-ylamino)-propionic acid
| 135,468,896
|
O=C(O)CCN=C1NC(=O)CS1
|
N=C1NC(=O)CS1
| 188.025563
| -0.3199
| 78.76
| true
| false
| false
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1
|
BRD-K96986781
| 0.955148
| 0.823716
| 0.889432
|
SCB-21404929
|
QDBHDTVABPFXGM-PABCKOPISA-N
|
2-[(3s,6as,8r,10as)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-piperidin-1-ylethyl)acetamide
| 60,188,447
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1
| 529.201335
| 1.6302
| 108.41
| true
| false
| false
|
CC(C)C[N+]1(C)Cc2ccccc2C1
|
BRD-K96999254
| 0.923789
| 0.953633
| 0.938711
|
SCB-89733598
|
ZFMNAKYGWJSEHH-UHFFFAOYSA-N
|
2-methyl-2-(2-methylpropyl)-2,3-dihydro-1h-isoindolium
| 4,619,757
|
CC(C)C[N+]1(C)Cc2ccccc2C1
|
c1ccc2c(c1)C[NH2+]C2
| 190.159026
| 2.8028
| 0
| true
| false
| false
|
CC(C)NC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2cc(F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1
|
BRD-K97032442
| 0.870342
| 0.876178
| 0.87326
|
SCB-32008002
|
IXANEPTVUZIDQS-RPBOFIJWSA-N
|
(3r,4r)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-1-oxo-n-propan-2-yl-3,4-dihydroisoquinoline-4-carboxamide
| 23,806,149
|
CC(C)NC(=O)[C@@H]1c2ccccc2C(=O)N(Cc2cc(F)cc(C(F)(F)F)c2)[C@H]1c1ccc(CO)cc1
|
O=C1c2ccccc2C[C@H](c2ccccc2)N1Cc1ccccc1
| 514.187956
| 5.3423
| 69.64
| true
| false
| false
|
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@@H](CO)O1
|
BRD-K97061157
| 1.036629
| 0.894666
| 0.965647
|
SCB-59102243
|
SHBCFUNHSZQMRX-XEQBAVFLSA-N
|
2-[(1r,3s,4ar,9as)-1-(hydroxymethyl)-6-[(2-methoxyacetyl)amino]-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-(2-methoxyethyl)acetamide
| 54,648,456
|
COCCNC(=O)C[C@@H]1C[C@@H]2c3cc(NC(=O)COC)ccc3O[C@@H]2[C@@H](CO)O1
|
c1ccc2c(c1)O[C@@H]1COCC[C@H]21
| 408.189651
| 0.4186
| 115.35
| true
| false
| false
|
O=C1C(=CNC(CO)(CO)CO)C(=O)c2ccccc21
|
BRD-K97105262
| 0.927333
| 1.021604
| 0.974469
|
SCB-21399845
|
JSIRPBDJKKQPJQ-UHFFFAOYSA-N
| null | null |
O=C1C(=CNC(CO)(CO)CO)C(=O)c2ccccc21
|
C=C1C(=O)c2ccccc2C1=O
| 277.095023
| -0.7452
| 106.86
| true
| false
| false
|
O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO
|
BRD-K97126726
| 1.057746
| 0.902166
| 0.979956
|
SCB-42463801
|
IBHKVODCZBMBQZ-OTWHNJEPSA-N
|
n-[2-[(2s,5r,6r)-6-(hydroxymethyl)-5-[(2-morpholin-4-ylacetyl)amino]oxan-2-yl]ethyl]cyclohexanecarboxamide
| 54,645,392
|
O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)O[C@H]1CO
|
O=C(CN1CCOCC1)N[C@@H]1CC[C@@H](CCNC(=O)C2CCCCC2)OC1
| 411.273321
| 0.4299
| 100.13
| true
| false
| false
|
COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1
|
BRD-K97159259
| 1.042198
| 0.934831
| 0.988514
|
SCB-45335362
|
OAGMORLJVIEEHS-NGSOLYAPSA-N
|
2-methoxyethyl (3s,4r,6s,7s,8r,8ar)-5'-[2-(cyclohexen-1-yl)ethynyl]-8-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
| 6,730,091
|
COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](c1ccc(OCCO)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1
|
O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)N3CCc4ccccc4C3)[C@H]12
| 971.39931
| 7.9602
| 153.61
| true
| false
| false
|
CN(C)CCCNC(=O)C[C@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1
|
BRD-K97241181
| 0.980608
| 1.036911
| 1.00876
|
SCB-10835963
|
DTKWTAJBQNGVNM-KZNAEPCWSA-N
|
glytoucan:g80262zj
| 54,640,762
|
CN(C)CCCNC(=O)C[C@H]1C=C[C@@H](NC(=O)Cc2cccnc2)[C@@H](CO)O1
|
O=C(Cc1cccnc1)N[C@@H]1C=CCOC1
| 390.226705
| -0.1172
| 103.79
| true
| false
| false
|
CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO
|
BRD-K97256018
| 1.11274
| 1.025375
| 1.069057
|
SCB-26956381
|
LJGUQBBKFZFLJA-ILXRZTDVSA-N
|
glytoucan:g32433rt
| 54,641,011
|
CC(C)NC(=O)N[C@H]1C=C[C@H](CC(=O)NCCCN(C)C)O[C@H]1CO
|
C1=CCOCC1
| 356.242356
| -0.1635
| 102.93
| true
| false
| false
|
O=C(O)c1c(O)c2c([nH]c1=O)CCCC2
|
BRD-K97348307
| 0.147311
| 0.156538
| 0.151924
|
SCB-15267080
|
FDIGYYZRHHQOGL-UHFFFAOYSA-N
|
1,2,5,6,7,8-hexahydro-4-hydroxy-2-oxoquinoline-3-carboxylic acid
| 54,730,329
|
O=C(O)c1c(O)c2c([nH]c1=O)CCCC2
|
O=c1ccc2c([nH]1)CCCC2
| 209.068808
| 0.6575
| 90.39
| true
| false
| false
|
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1
|
BRD-K97364711
| 0.973061
| 0.849844
| 0.911453
|
SCB-23248142
|
FBZDSUDTYUQYGJ-IBFWWDTPSA-N
|
glytoucan:g90387pc
| 54,646,157
|
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2[C@H](CO)O1)NCCN1CCCCC1
|
O=C(C[C@H]1C[C@H]2c3cc(NC(=O)Cc4ccncc4)ccc3O[C@H]2CO1)NCCN1CCCCC1
| 508.26857
| 2.2494
| 113.02
| true
| false
| false
|
COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1
|
BRD-K97378419
| 1.100611
| 1.293393
| 1.197002
|
SCB-32672201
|
UPNRBJUYILMSJP-RYQLBKOJSA-N
|
n-cyclobutyl-2-[(2s,3s,6r)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]acetamide
| 54,642,360
|
COc1cccc(S(=O)(=O)N[C@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1
|
O=C(C[C@@H]1C=C[C@H](NS(=O)(=O)c2ccccc2)CO1)NC1CCC1
| 410.151158
| 0.7168
| 113.96
| true
| false
| false
|
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1
|
BRD-K97411239
| 0.991256
| 1.108344
| 1.0498
|
SCB-97122676
|
HUTNHOAINLCAPN-IZSMGAQTSA-N
|
2-[(3s,6as,8r,10as)-3-hydroxy-1-(4-phenoxyphenyl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-ethylacetamide
| 54,660,272
|
CCNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1
|
O=S(=O)(c1ccc(Oc2ccccc2)cc1)N1CCCOC[C@H]2OCCC[C@@H]21
| 504.193022
| 2.3031
| 114.4
| true
| false
| false
|
Cc1n[nH]c(N/N=C/c2ccccn2)nc1=O
|
BRD-K97466229
| 0.703566
| 0.699808
| 0.701687
|
SCB-66694749
|
VBSLAWZEMACWRT-UHFFFAOYSA-N
|
6-methyl-3-[2-(pyridin-2-ylmethylidene)hydrazinyl]-4h-1,2,4-triazin-5-one
| 135,508,675
|
Cc1n[nH]c(N/N=C/c2ccccn2)nc1=O
|
O=c1cn[nH]c(N/N=C/c2ccccn2)n1
| 230.091609
| 0.31432
| 95.92
| true
| false
| false
|
O=C(NNC(=O)C1CCNCC1)c1cccnc1
|
BRD-K97467403
| 0.968224
| 1.015118
| 0.991671
|
SCB-78688925
|
SNLMGBPYVQOZQI-UHFFFAOYSA-N
|
n'-(piperidine-4-carbonyl)pyridine-3-carbohydrazide
| 82,118,895
|
O=C(NNC(=O)C1CCNCC1)c1cccnc1
|
O=C(NNC(=O)C1CCNCC1)c1cccnc1
| 248.127326
| -0.1578
| 83.12
| true
| false
| false
|
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1
|
BRD-K97468443
| 0.976635
| 1.254015
| 1.115325
|
SCB-62451039
|
FEEKZGTVSGSFLP-UTMJBXDJSA-N
|
glytoucan:g96724gc
| 54,646,255
|
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2[C@@H](CO)O1)NCc1ccccn1
|
O=C(C[C@@H]1C[C@@H]2c3cc(NC(=O)c4ccc5c(c4)OCO5)ccc3O[C@@H]2CO1)NCc1ccccn1
| 517.1849
| 2.7635
| 128.24
| true
| false
| false
|
Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
|
BRD-K97483233
| 1.05977
| 1.095073
| 1.077422
|
SCB-72738239
|
SJPGVYPKHLSXOX-UHFFFAOYSA-N
|
n-(6-chloro-4-methylbenzo[d]thiazol-2-yl)-n-(pyridin-2-ylmethyl)-4-(pyrrolidin-1-ylsulfonyl)benzamide
| 16,804,430
|
Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)nc12
|
O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N(Cc1ccccn1)c1nc2ccccc2s1
| 526.09001
| 5.28462
| 83.47
| true
| false
| false
|
O=C(C[C@H]1CC=CCCC(=O)OCCNC1=O)NCCO
|
BRD-K97500340
| 1.137207
| 1.070889
| 1.104048
|
SCB-12920809
|
UQPYLHZTYAIQEZ-LLVKDONJSA-N
| null | null |
O=C(C[C@H]1CC=CCCC(=O)OCCNC1=O)NCCO
|
O=C1CCC=CCCC(=O)OCCN1
| 298.152872
| -0.4993
| 104.73
| true
| false
| false
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1
|
BRD-K97503658
| 1.030299
| 0.994318
| 1.012308
|
SCB-58364310
|
QDBHDTVABPFXGM-SKWRMQMOSA-N
|
2-[(3r,6ar,8s,10ar)-1-(4-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2-piperidin-1-ylethyl)acetamide
| 60,183,956
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Cl)cc2)O1)NCCN1CCCCC1
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2S(=O)(=O)c2ccccc2)O1)NCCN1CCCCC1
| 529.201335
| 1.6302
| 108.41
| true
| false
| false
|
O=C(C1CC1)N1CCN(c2ncccn2)CC1
|
BRD-K97510113
| 0.985202
| 0.864294
| 0.924748
|
SCB-16761314
|
MGGHMJOKZXWHJP-UHFFFAOYSA-N
|
cyclopropyl 4-pyrimidin-2-ylpiperazinyl ketone
| 4,187,001
|
O=C(C1CC1)N1CCN(c2ncccn2)CC1
|
O=C(C1CC1)N1CCN(c2ncccn2)CC1
| 232.132411
| 0.5352
| 49.33
| true
| false
| false
|
O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
|
BRD-K97533486
| 0.985531
| 0.990021
| 0.987776
|
SCB-11719372
|
AAWZDTNXLSGCEK-WYWMIBKRSA-N
| null | null |
O=C(O)[C@]1(O)C[C@@H](O)[C@@H](O)[C@H](O)C1
|
C1CCCCC1
| 192.063388
| -2.3214
| 118.22
| true
| false
| false
|
COC(=O)c1ccc2c(c1)NC(=O)CO2
|
BRD-K97568940
| 0.821886
| 0.662109
| 0.741998
|
SCB-84645343
|
WPGYGHFVLMZWHI-UHFFFAOYSA-N
|
methyl 3-oxo-3,4-dihydro-2h-1,4-benzoxazine-6-carboxylate
| 2,974,054
|
COC(=O)c1ccc2c(c1)NC(=O)CO2
|
O=C1COc2ccccc2N1
| 207.053158
| 0.8041
| 64.63
| true
| false
| false
|
CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1
|
BRD-K97596373
| 0.881989
| 1.058877
| 0.970433
|
SCB-65135515
|
VDLZIWSARFKKHY-IZZBFERCSA-N
|
2-[(3s,6as,8r,10as)-1-(3-chlorophenyl)sulfonyl-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-1-(4-methylpiperazin-1-yl)ethanone
| 54,659,634
|
CN1CCN(C(=O)C[C@H]2CC[C@H]3[C@@H](COC[C@@H](O)CN3S(=O)(=O)c3cccc(Cl)c3)O2)CC1
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2S(=O)(=O)c2ccccc2)O1)N1CCNCC1
| 501.170034
| 0.8021
| 99.62
| true
| false
| false
|
O=c1[nH][n+](-c2ccccc2)no1
|
BRD-K97601520
| 0.888297
| 1.08418
| 0.986239
|
SCB-34355100
|
BAIPLUJMSKDYGS-UHFFFAOYSA-O
|
3-phenyl-4h-oxatriazol-3-ium-5-one
| 135,432,085
|
O=c1[nH][n+](-c2ccccc2)no1
|
O=c1[nH][n+](-c2ccccc2)no1
| 164.045453
| -0.3604
| 62.77
| true
| false
| false
|
Cc1ccnn1-c1ccc(CN)cc1
|
BRD-K97605560
| 0.91662
| 1.216158
| 1.066389
|
SCB-63270063
|
PDFUUEVCAHZUJE-UHFFFAOYSA-N
|
4-(5-methyl-1h-pyrazol-1-yl)benzenemethanamine
| 82,405,394
|
Cc1ccnn1-c1ccc(CN)cc1
|
c1ccc(-n2cccn2)cc1
| 187.110947
| 1.63942
| 43.84
| true
| false
| false
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)N[C@H]1CCN(Cc2ccccc2)C1
|
BRD-K97623550
| 0.839439
| 1.03353
| 0.936485
|
SCB-15967193
|
SYGGXHBJBPLYDK-DEDGPGFPSA-N
|
2-[(3s,6as,8r,10as)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-[(3s)-1-benzylpyrrolidin-3-yl]acetamide
| 54,659,873
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)N[C@H]1CCN(Cc2ccccc2)C1
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2Cc2ccccc2)O1)N[C@H]1CCN(Cc2ccccc2)C1
| 511.284635
| 2.7158
| 74.27
| true
| false
| false
|
NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1
|
BRD-K97637470
| 1.168706
| 0.903143
| 1.035924
|
SCB-37843654
|
NBOCQTNZUPTTEI-UHFFFAOYSA-N
|
p,p'-oxybis(benzenesulfonyl hydrazide)
| 6,649
|
NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1
|
c1ccc(Oc2ccccc2)cc1
| 358.040562
| -0.2171
| 153.61
| true
| false
| false
|
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]2CO)cc1
|
BRD-K97655717
| 0.996115
| 1.282481
| 1.139298
|
SCB-41452703
|
JWVVFDDRMVPVTB-HBGVWJBISA-N
|
n-[(3,4-dichlorophenyl)methyl]-2-[(2r,5r,6r)-6-(hydroxymethyl)-5-[(4-methylphenyl)sulfonylamino]oxan-2-yl]acetamide
| 54,643,306
|
Cc1ccc(S(=O)(=O)N[C@@H]2CC[C@H](CC(=O)NCc3ccc(Cl)c(Cl)c3)O[C@H]2CO)cc1
|
O=C(C[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)CO1)NCc1ccccc1
| 500.093948
| 3.19512
| 104.73
| true
| false
| false
|
CCCNC(=O)Cc1nnc[nH]1
|
BRD-K97661746
| 1.114525
| 1.222769
| 1.168647
|
SCB-32799999
|
VSOGHFVYNCWZGO-UHFFFAOYSA-N
|
n-propyl-2-(4h-1,2,4-triazol-3-yl)acetamide
| 3,236,314
|
CCCNC(=O)Cc1nnc[nH]1
|
c1nnc[nH]1
| 168.101111
| -0.1266
| 70.67
| true
| false
| false
|
N#CCCS(=O)(=O)c1ccc(N)cc1
|
BRD-K97665869
| 0.993417
| 1.159744
| 1.076581
|
SCB-14142346
|
FOYCHQIYZYGFJU-UHFFFAOYSA-N
|
3-(4-amino-benzenesulfonyl)-propionitrile
| 1,712,347
|
N#CCCS(=O)(=O)c1ccc(N)cc1
|
c1ccccc1
| 210.046299
| 0.95618
| 83.95
| true
| false
| false
|
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CC3(O)CCCC3)cc2O[C@H]1CN(C)C(=O)Cc1cccnc1
|
BRD-K97685334
| 0.964433
| 0.913404
| 0.938919
|
SCB-10184064
|
HMRZABQVDOPAHA-VRUMLPLGSA-N
|
n-[[(4s,5r)-8-[2-(1-hydroxycyclopentyl)ethynyl]-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyridin-3-ylacetamide
| 54,625,384
|
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)Cc2cccnc2)Oc2cc(C#CC3(O)CCCC3)ccc2S1(=O)=O
|
O=C(Cc1cccnc1)NC[C@H]1CCNS(=O)(=O)c2ccc(C#CC3CCCC3)cc2O1
| 555.240307
| 2.2079
| 120.27
| true
| false
| false
|
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1
|
BRD-K97686074
| 0.977052
| 1.006399
| 0.991726
|
SCB-93634014
|
WVVFAFJPTOFXFL-STWLZBDKSA-N
|
n-[[(2s,3s)-8-[2-(1-hydroxycyclopentyl)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-methylcyclohexanecarboxamide
| 54,630,187
|
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(C#CC3(O)CCCC3)cnc2O[C@@H]1CN(C)C(=O)C1CCCCC1
|
O=C1NCC[C@@H](CNC(=O)C2CCCCC2)Oc2ncc(C#CC3CCCC3)cc21
| 511.304621
| 2.997
| 103.2
| true
| false
| false
|
CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1
|
BRD-K97722965
| 0.752464
| 0.756548
| 0.754506
|
SCB-35862814
|
QPCRGZWITIZHEP-MFEFFIJZSA-N
|
n-[(2r,3s)-4-[(4-fluorophenyl)sulfonyl-[(2r)-1-hydroxypropan-2-yl]amino]-2-methoxy-3-methylbutyl]-n-methyl-1,3-benzodioxole-5-carboxamide
| 54,649,099
|
CO[C@@H](CN(C)C(=O)c1ccc2c(c1)OCO2)[C@@H](C)CN([C@H](C)CO)S(=O)(=O)c1ccc(F)cc1
|
O=C(NCCCCNS(=O)(=O)c1ccccc1)c1ccc2c(c1)OCO2
| 510.183601
| 2.3492
| 105.61
| true
| false
| false
|
COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1
|
BRD-K97748079
| 0.74171
| 0.753302
| 0.747506
|
SCB-11064947
|
JXWMWOXWMMUZLT-AFESJLNVSA-N
|
glytoucan:g68083xp
| 54,638,314
|
COc1ccc(S(=O)(=O)N[C@H]2CC[C@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@H]2CO)cc1
|
O=C(C[C@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CO1)N1CCC(Cc2ccccc2)CC1
| 516.229408
| 2.7534
| 105.17
| true
| false
| false
|
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1
|
BRD-K97784715
| 1.035312
| 1.076647
| 1.055979
|
SCB-44395198
|
YLZPYRGVLPKCNQ-BVFVYWQFSA-N
|
n-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-8-(4-methoxyphenyl)-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-2-yl]methyl]-n-methyl-2-(3-pyridinyl)acetamide
| 54,619,313
|
COc1ccc(-c2cnc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)C(=O)Cc2cccnc2)O3)cc1
|
O=C(Cc1cccnc1)NC[C@@H]1CCNC(=O)c2cc(-c3ccccc3)cnc2O1
| 518.25292
| 3.0734
| 105.09
| true
| false
| false
|
O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1)c1ccc(F)cc1
|
BRD-K97795956
| 1.108834
| 1.13666
| 1.122747
|
SCB-12727837
|
LGZYWNFZNYZREL-ATZDWAIDSA-N
|
2-chloro-n-[(2s,3r,6r)-6-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]benzenesulfonamide
| 54,644,172
|
O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2Cl)[C@@H](CO)O1)c1ccc(F)cc1
|
O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)CO1)c1ccccc1
| 506.074834
| 2.0345
| 121.8
| true
| false
| false
|
O=c1[nH]snc1N1CCCCC1
|
BRD-K97806623
| 1.125477
| 1.218623
| 1.17205
|
SCB-77358601
|
AAVJZQHWXNHZLD-UHFFFAOYSA-N
|
4-(piperidin-1-yl)-1,2,5-thiadiazol-3-ol891028867
| 6,623,853
|
O=c1[nH]snc1N1CCCCC1
|
O=c1[nH]snc1N1CCCCC1
| 185.062283
| 0.8217
| 48.99
| true
| false
| false
|
CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C
|
BRD-K97830334
| 1.152433
| 1.125292
| 1.138863
|
SCB-79970507
|
TUIHCMDVAIHNAE-JKSBSHDWSA-N
|
n-[(4r,7s,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]methanesulfonamide
| 54,635,401
|
CO[C@H]1CN(C)C(=O)c2ccc(NS(C)(=O)=O)cc2OC[C@@H](C)N(C(=O)C2CCOCC2)C[C@@H]1C
|
O=C1NCCCCN(C(=O)C2CCOCC2)CCOc2ccccc21
| 511.235222
| 1.8173
| 114.48
| true
| false
| false
|
N=c1cc(N2CCCCC2)nc(N)n1OS(=O)(=O)O
|
BRD-K97850648
| 0.995816
| 1.113911
| 1.054863
|
SCB-86811454
|
KVOZMWUBYWDGEX-UHFFFAOYSA-N
|
1,6-dihydro-6-imino-4-(1-piperidinyl)-1-(sulfooxy)-2-pyrimidinamine
| 138,113,345
|
N=c1cc(N2CCCCC2)nc(N)n1OS(=O)(=O)O
|
N=c1cc(N2CCCCC2)nc[nH]1
| 289.084475
| -0.83353
| 134.53
| true
| false
| false
|
COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1
|
BRD-K97854990
| 0.996911
| 1.141233
| 1.069072
|
SCB-70383473
|
UPNRBJUYILMSJP-CGTJXYLNSA-N
|
n-cyclobutyl-2-[(2s,3r,6r)-2-(hydroxymethyl)-3-[(3-methoxyphenyl)sulfonylamino]-3,6-dihydro-2h-pyran-6-yl]acetamide
| 54,642,356
|
COc1cccc(S(=O)(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)c1
|
O=C(C[C@@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)CO1)NC1CCC1
| 410.151158
| 0.7168
| 113.96
| true
| false
| false
|
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1
|
BRD-K97861703
| 0.673678
| 1.092395
| 0.883037
|
SCB-36220168
|
JJBGMGKMBLIRMW-AYRHNUGRSA-N
|
n-[(2s,3s,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)oxan-3-yl]-4-methylbenzenesulfonamide
| 54,643,509
|
Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](CC(=O)N3CCC(Cc4ccccc4)CC3)O[C@@H]2CO)cc1
|
O=C(C[C@@H]1CC[C@H](NS(=O)(=O)c2ccccc2)CO1)N1CCC(Cc2ccccc2)CC1
| 500.234493
| 3.05322
| 95.94
| true
| false
| false
|
O=C(N[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21
|
BRD-K97921497
| 1.109344
| 1.078913
| 1.094129
|
SCB-34684646
|
PEMOETYPSSOCKA-DPGJCAGUSA-N
| null | null |
O=C(N[C@@H]1CC=CC[C@H](CC(=O)N(CCO)Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)COC1=O)OCC1c2ccccc2-c2ccccc21
|
O=C(C[C@H]1CC=CC[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)OC[C@H](Cc2ccccc2)NC1=O)NCc1ccccc1
| 715.325751
| 5.5418
| 134.27
| true
| false
| false
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCC1
|
BRD-K97923783
| 0.96876
| 0.954285
| 0.961522
|
SCB-96697013
|
SRCKIDNRSVGBQD-XHSDSOJGSA-N
|
n-cyclobutyl-2-[(2r,3r,6r)-2-(hydroxymethyl)-3-[(2-morpholin-4-ylacetyl)amino]-3,6-dihydro-2h-pyran-6-yl]acetamide
| 54,645,377
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)[C@H](CO)O1)NC1CCC1
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)CN2CCOCC2)CO1)NC1CCC1
| 367.210721
| -0.8219
| 100.13
| true
| false
| false
|
Cn1ncc2c(NN3C(=O)CCC3=O)ncnc21
|
BRD-K97924163
| 1.033443
| 0.904713
| 0.969078
|
SCB-70412684
|
KKKJGGMQMBTBMO-UHFFFAOYSA-N
|
1-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrrolidine-2,5-dione
| 2,809,002
|
Cn1ncc2c(NN3C(=O)CCC3=O)ncnc21
|
O=C1CCC(=O)N1Nc1ncnc2[nH]ncc12
| 246.086524
| -0.1608
| 93.01
| true
| false
| false
|
Nc1cc(=O)nc2sc(C3CC3)nn12
|
BRD-K97934413
| 1.049521
| 1.057052
| 1.053287
|
SCB-11269983
|
ITJLMKYEJXGMBM-UHFFFAOYSA-N
| null | null |
Nc1cc(=O)nc2sc(C3CC3)nn12
|
O=c1ccn2nc(C3CC3)sc2n1
| 208.041882
| 0.6106
| 73.28
| true
| false
| false
|
CCOC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C
|
BRD-K97946004
| 1.008739
| 0.762934
| 0.885836
|
SCB-98909439
|
OBJUKURLMFMQOH-VYDXJSESSA-N
|
n-[[(8r,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-n-methylcarbamic acid ethyl ester
| 44,505,763
|
CCOC(=O)N(C)C[C@@H]1OCc2cn(nn2)CCCC(=O)N([C@@H](C)CO)C[C@H]1C
|
O=C1CCCn2cc(nn2)COCCCN1
| 411.248169
| 0.8909
| 110.02
| true
| false
| false
|
O=C(CCCCCNC(=O)OC[C@]12N=C3SCC(=O)N3[C@H](c3ccccc3O1)[C@H]2COC(=O)c1ccccc1)NO
|
BRD-K97974334
| 0.989725
| 0.918115
| 0.95392
|
SCB-35390699
|
QCYBSHRQGROLSN-GDRRSRKRSA-N
| null | null |
O=C(CCCCCNC(=O)OC[C@]12N=C3SCC(=O)N3[C@H](c3ccccc3O1)[C@H]2COC(=O)c1ccccc1)NO
|
O=C(OC[C@H]1C2N=C3SCC(=O)N3[C@@H]1c1ccccc1O2)c1ccccc1
| 582.178435
| 3.0266
| 155.86
| true
| false
| false
|
CCN(CC)C(=O)N1CCN(CCC#N)CC1
|
BRD-K98005558
| 1.06794
| 1.103338
| 1.085639
|
SCB-64335939
|
WZWREWUDABZWOP-UHFFFAOYSA-N
|
4-(2-cyanoethyl)-n,n-diethylpiperazine-1-carboxamide
| 1,712,244
|
CCN(CC)C(=O)N1CCN(CCC#N)CC1
|
C1CNCCN1
| 238.179361
| 0.97948
| 50.58
| true
| false
| false
|
CCc1nc2ccccc2nc1CC
|
BRD-K98027560
| 0.901066
| 1.005693
| 0.95338
|
SCB-50494992
|
HPPAQDIWWPYTAM-UHFFFAOYSA-N
|
2,3-diethylquinoxaline
| 2,804,829
|
CCc1nc2ccccc2nc1CC
|
c1ccc2nccnc2c1
| 186.115698
| 2.7546
| 25.78
| true
| false
| false
|
Cc1n[nH]c(=O)nc1NC1CC1
|
BRD-K98033952
| 1.003615
| 1.043036
| 1.023326
|
SCB-26135879
|
HNJOUWDIEHTCEX-UHFFFAOYSA-N
|
5-(cyclopropylamino)-6-methyl-1,2,4-triazin-3(2h)-one
| 20,995,190
|
Cc1n[nH]c(=O)nc1NC1CC1
|
O=c1nc(NC2CC2)cn[nH]1
| 166.085461
| 0.04762
| 70.67
| true
| false
| false
|
COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1
|
BRD-K98041047
| 1.221127
| 1.196197
| 1.208662
|
SCB-51677831
|
YZGJHQRTJQOLDQ-BCQCSXDESA-N
|
n-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-3-methoxy-n-methylbenzenesulfonamide
| 54,626,723
|
COc1cccc(S(=O)(=O)N(C)C[C@H]2Oc3cc(C#CCC(C)C)ccc3S(=O)(=O)N([C@@H](C)CO)C[C@@H]2C)c1
|
O=S(=O)(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)c1ccccc1
| 578.212044
| 3.1821
| 113.45
| true
| false
| false
|
Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4CCC4)CC[C@@H]32)c1
|
BRD-K98048425
| 0.981506
| 1.248459
| 1.114983
|
SCB-39736623
|
NAEQOCZSBAKNBS-LTIDMASMSA-N
|
2-[(3r,6as,8s,10as)-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]-n-cyclobutylacetamide
| 54,659,051
|
Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@H]3O[C@H](CC(=O)NC4CCC4)CC[C@@H]32)c1
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COCCCN2S(=O)(=O)c2c[nH]cn2)O1)NC1CCC1
| 442.188606
| -0.2231
| 122.99
| true
| false
| false
|
O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO)c1cnccn1
|
BRD-K98100326
| 1.053515
| 1.096473
| 1.074994
|
SCB-54564896
|
PPLGVQFSWLGRIF-LESCRADOSA-N
|
n-[(2r,3r,6s)-6-[2-(benzenesulfonamido)ethyl]-2-(hydroxymethyl)oxan-3-yl]pyrazine-2-carboxamide
| 54,643,324
|
O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)O[C@H]1CO)c1cnccn1
|
O=C(N[C@@H]1CC[C@@H](CCNS(=O)(=O)c2ccccc2)OC1)c1cnccn1
| 420.146741
| 0.4835
| 130.51
| true
| false
| false
|
O=c1[nH][nH]c(=S)n1C1CC1
|
BRD-K98120803
| 0.837015
| 0.805332
| 0.821173
|
SCB-10128916
|
VOYLTNHAWCUHPY-UHFFFAOYSA-N
|
4-cyclopropyl-5-thioxo-1,2,4-triazolidin-3-one
| 2,431,970
|
O=c1[nH][nH]c(=S)n1C1CC1
|
O=c1[nH][nH]c(=S)n1C1CC1
| 157.030983
| 0.56889
| 53.58
| true
| false
| false
|
O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1
|
BRD-K98161738
| 0.905591
| 0.990024
| 0.947808
|
SCB-11526904
|
WWDDUWFGCORCPA-IXDOHACOSA-N
|
glytoucan:g69830ko
| 54,639,494
|
O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)[C@@H](CO)O1)NCCCN1CCOCC1
|
O=C(C[C@H]1CC[C@H](NC(=O)C2CC2)CO1)NCCCN1CCOCC1
| 383.242021
| -0.3503
| 100.13
| true
| false
| false
|
CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21
|
BRD-K98173588
| 0.965601
| 0.95315
| 0.959375
|
SCB-27887972
|
ZRBZCINSHPMATE-NMLBUPMWSA-N
|
(3s,6ar,8r,10ar)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-n-propyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 53,382,785
|
CCCNC(=O)N1C[C@H](O)COC[C@@H]2O[C@@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21
|
O=C(C[C@H]1CC[C@H]2NCCCOC[C@@H]2O1)NCCCN1CCOCC1
| 456.294785
| -0.0561
| 112.6
| true
| false
| false
|
NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
|
BRD-K98185425
| 1.034819
| 1.257481
| 1.14615
|
SCB-18068053
|
AEYBMSQMVRKMAQ-UHFFFAOYSA-N
|
2-[4-(phenylcarbonyl)piperazinyl]-n-(4-sulfamoylphenyl)acetamide
| 1,146,666
|
NS(=O)(=O)c1ccc(NC(=O)CN2CCN(C(=O)c3ccccc3)CC2)cc1
|
O=C(CN1CCN(C(=O)c2ccccc2)CC1)Nc1ccccc1
| 402.136176
| 0.7305
| 112.81
| true
| false
| false
|
N=C(N)Nc1nc(=O)c2ccccc2s1
|
BRD-K98187577
| 0.919659
| 0.970563
| 0.945111
|
SCB-56774746
|
YXHIFFNKAYEVEC-UHFFFAOYSA-N
|
n-(4-oxo-4h-1,3-benzothiazin-2-yl)guanidine
| 2,825,780
|
N=C(N)Nc1nc(=O)c2ccccc2s1
|
O=c1ncsc2ccccc12
| 220.041882
| 0.96187
| 91.86
| true
| false
| false
|
CC(=O)N1CCN(c2ncnc3nc[nH]c23)CC1
|
BRD-K98204359
| 0.987321
| 1.090189
| 1.038755
|
SCB-79858306
|
OIUCEGDJGLMLBW-UHFFFAOYSA-N
|
1-[4-(7h-purin-6-yl)piperazin-1-yl]ethanone
| 6,625,504
|
CC(=O)N1CCN(c2ncnc3nc[nH]c23)CC1
|
c1nc(N2CCNCC2)c2[nH]cnc2n1
| 246.122909
| 0.0214
| 78.01
| true
| false
| false
|
CCOC(=O)CNC(=O)c1cc(C)on1
|
BRD-K98207907
| 1.079511
| 1.141878
| 1.110694
|
SCB-19141108
|
LXTHLQFXIHTRQL-UHFFFAOYSA-N
|
ethyl 2-[(5-methylisoxazol-3-yl)carbonylamino]acetate
| 2,712,648
|
CCOC(=O)CNC(=O)c1cc(C)on1
|
c1cnoc1
| 212.079707
| 0.27592
| 81.43
| true
| false
| false
|
c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
|
BRD-K98208660
| 0.89549
| 0.983261
| 0.939375
|
SCB-55326863
|
VYUIQGLXTKXZKX-UHFFFAOYSA-N
|
n,6-diphenylthieno[2,3-d]pyrimidin-4-amine
| 2,816,916
|
c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
|
c1ccc(Nc2ncnc3sc(-c4ccccc4)cc23)cc1
| 303.083018
| 5.1019
| 37.81
| true
| false
| false
|
COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N(CCO)Cc5ccccc5)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4ccccc43)c2)cc1
|
BRD-K98216899
| 1.014002
| 1.144251
| 1.079127
|
SCB-40626708
|
FMLHJXMDPUIXHY-XKXIPRCESA-N
|
n-[3-[[(3s,3's,4'r,5's)-5'-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-1-yl]methyl]phenyl]-4-methoxybenzamide
| 23,748,017
|
COc1ccc(C(=O)Nc2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N(CCO)Cc5ccccc5)[C@H]([Si](C)(C)c5ccc(OC)cc5)[C@H]4C)c4ccccc43)c2)cc1
|
O=C(C[C@@H]1O[C@]2(C[C@H]1[SiH2]c1ccccc1)C(=O)N(Cc1cccc(NC(=O)c3ccccc3)c1)c1ccccc12)NCc1ccccc1
| 797.349628
| 7.1301
| 117.64
| true
| false
| false
|
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C
|
BRD-K98249237
| 1.038051
| 1.025779
| 1.031915
|
SCB-78427660
|
HCZWFODQKFSZHJ-RRQZXNHTSA-N
|
n-[(4r,7r,8r)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide
| 54,632,546
|
CO[C@H]1CN(C)C(=O)c2cc(NC(=O)C3CC3)ccc2OC[C@@H](C)N(C(=O)Cc2ccccn2)C[C@H]1C
|
O=C1NCCCCN(C(=O)Cc2ccccn2)CCOc2ccc(NC(=O)C3CC3)cc21
| 508.26857
| 3.0054
| 101.07
| true
| false
| false
|
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C
|
BRD-K98269057
| 1.00922
| 0.883353
| 0.946287
|
SCB-14579414
|
PXAGQOXDVIEGLD-IECBHUPTSA-N
|
4-[(2r,3r)-2-[[[2-(dimethylamino)acetyl]-methylamino]methyl]-5-[(2r)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2h-pyrido[2,3-b][1,5]oxazocin-8-yl]-n,n-dimethylbenzamide
| 54,626,907
|
C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(-c3ccc(C(=O)N(C)C)cc3)cnc2O[C@H]1CN(C)C(=O)CN(C)C
|
O=C1NCCCOc2ncc(-c3ccccc3)cc21
| 525.295119
| 1.6905
| 106.52
| true
| false
| false
|
CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1
|
BRD-K98280847
| 1.058933
| 0.920345
| 0.989639
|
SCB-93336844
|
SYOXFCLNMXZLCQ-TXPKVOOTSA-N
|
n-[(2s,3s,6r)-2-(hydroxymethyl)-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-3,6-dihydro-2h-pyran-3-yl]-1,3-benzodioxole-5-carboxamide
| 54,642,940
|
CN1CCN(C(=O)C[C@@H]2C=C[C@H](NC(=O)c3ccc4c(c3)OCO4)[C@@H](CO)O2)CC1
|
O=C(N[C@H]1C=C[C@@H](CC(=O)N2CCNCC2)OC1)c1ccc2c(c1)OCO2
| 417.189986
| -0.0063
| 100.57
| true
| false
| false
|
C[C@H]1CN([C@H](C)CO)C(=O)c2cc(C#Cc3ccccc3F)cnc2O[C@@H]1CN(C)S(=O)(=O)c1ccccc1F
|
BRD-K98354711
| 0.925882
| 1.180032
| 1.052957
|
SCB-94916103
|
OJOLSOFMTSTYEP-OUDXUNEISA-N
|
2-fluoro-n-[[(2s,3s)-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-methylbenzenesulfonamide
| 54,626,960
|
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2F)Oc2ncc(C#Cc3ccccc3F)cc2C1=O
|
O=C1NCC[C@@H](CNS(=O)(=O)c2ccccc2)Oc2ncc(C#Cc3ccccc3)cc21
| 569.179598
| 3.3004
| 100.04
| true
| false
| false
|
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
BRD-K98361299
| 1.008135
| 1.071769
| 1.039952
|
SCB-99711423
|
RBDBZFAIXKNWMK-DCXXXQMHSA-N
|
2-(dimethylamino)-n-[[(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]-n-methylacetamide
| 60,185,623
|
C[C@H](O)C#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)CN(C)C)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
O=S1(=O)NCCCOc2ccccc21
| 481.224657
| 0.2075
| 110.62
| true
| false
| false
|
O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
BRD-K98376632
| 0.745682
| 0.89038
| 0.818031
|
SCB-75342492
|
MSTKJFAKNBMMHW-MNNSJKJDSA-N
|
3-((2s,4s)-6-(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazine-1-carbonyl)-2-(4-hydroxybutoxy)-3,4-dihydro-2h-pyran-4-yl)-4h-chromen-4-one
| 6,670,278
|
O=C(C1=C[C@@H](c2coc3ccccc3c2=O)C[C@@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
O=C(C1=C[C@@H](c2coc3ccccc3c2=O)CCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
| 562.231516
| 3.3691
| 110.91
| true
| false
| false
|
CN1CCN(S(=O)(=O)c2ccc(CN)cc2)CC1
|
BRD-K98391972
| 1.089793
| 0.998846
| 1.04432
|
SCB-24868550
|
IURCGXIROVPWGE-UHFFFAOYSA-N
|
(4-((4-methylpiperazin-1-yl)sulfonyl)phenyl)methanamine
| 16,643,184
|
CN1CCN(S(=O)(=O)c2ccc(CN)cc2)CC1
|
O=S(=O)(c1ccccc1)N1CCNCC1
| 269.119798
| 0.0814
| 66.64
| true
| false
| false
|
N[C@H](CCC(=O)O)C(=O)O
|
BRD-K98394011
| 1.203693
| 1.136
| 1.169847
|
SCB-10130120
|
WHUUTDBJXJRKMK-GSVOUGTGSA-N
|
cid 139054390
| 139,054,390
|
N[C@H](CCC(=O)O)C(=O)O
| null | 147.053158
| -0.7369
| 100.62
| true
| false
| false
|
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1
|
BRD-K98442464
| 1.106319
| 0.806204
| 0.956261
|
SCB-66514309
|
MPIVLFKNNLWJON-PEHPGLIYSA-N
|
2-[(1s,3r,4as,9ar)-6-[(4-fluorophenyl)sulfonylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1h-pyrano[3,4-b][1]benzofuran-3-yl]-n-cyclopentylacetamide
| 54,648,965
|
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccc(F)cc4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1
|
O=C(C[C@H]1C[C@H]2c3cc(NS(=O)(=O)c4ccccc4)ccc3O[C@H]2CO1)NC1CCCC1
| 504.173036
| 3.0698
| 113.96
| true
| false
| false
|
Cn1ccnc1N1CCNCC1
|
BRD-K98446726
| 1.041848
| 1.002228
| 1.022038
|
SCB-56835135
|
OYBUININCBHVPI-UHFFFAOYSA-N
|
1-(1-methyl-1h-imidazol-2-yl)piperazine
| 21,189,008
|
Cn1ccnc1N1CCNCC1
|
c1c[nH]c(N2CCNCC2)n1
| 166.121846
| -0.1703
| 33.09
| true
| false
| false
|
Cn1cc([C@@]23C[C@]2(C)COC3=O)cn1
|
BRD-K98456295
| 1.063096
| 1.326025
| 1.19456
|
SCB-81842197
|
KAZSENYESVLOHC-NXEZZACHSA-N
| null | null |
Cn1cc([C@@]23C[C@]2(C)COC3=O)cn1
|
O=C1OCC2C[C@@]12c1cn[nH]c1
| 192.089878
| 0.6247
| 44.12
| true
| false
| false
|
O=C(C[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F
|
BRD-K98465548
| 0.936119
| 0.966217
| 0.951168
|
SCB-11379885
|
MINIXHYBIVPWCS-ZVZYQTTQSA-N
|
glytoucan:g25722pl
| 54,640,884
|
O=C(C[C@@H]1CC[C@H](NC(=O)c2cnccn2)[C@H](CO)O1)NCc1ccccc1F
|
O=C(C[C@@H]1CC[C@H](NC(=O)c2cnccn2)CO1)NCc1ccccc1
| 402.170333
| 0.9605
| 113.44
| true
| false
| false
|
C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
|
BRD-K98496150
| 1.132091
| 1.3122
| 1.222145
|
SCB-71916818
|
XMCNJBIDJBGVOV-MOMKMGCSSA-N
|
n-[(3r,9r,10r)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2r)-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]-4-chlorobenzenesulfonamide
| 54,617,312
|
C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc3c(c2)OCO3)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
|
O=C1NCC[C@H](CNCc2ccc3c(c2)OCO3)OCCCCCOc2ccc(NS(=O)(=O)c3ccccc3)cc21
| 715.269414
| 5.797
| 126.87
| true
| false
| false
|
OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
|
BRD-K98527602
| 1.189571
| 1.191424
| 1.190498
|
SCB-37587967
|
OLCVEOSSVCAFGR-OUUBHVDSSA-N
|
(2s,3r,4s,5s,6r)-2-[4-[2-(3,5-dihydroxyphenyl)ethenyl]-2-hydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
| 171,317,791
|
OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
|
C(=C/c1ccc(O[C@H]2CCCCO2)cc1)\c1ccccc1
| 406.126382
| 0.1525
| 160.07
| true
| false
| false
|
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O
|
BRD-K98622504
| 0.983716
| 1.214933
| 1.099325
|
SCB-37631905
|
KGYIFIZLZVXLPC-RRQZXNHTSA-N
|
n-[(5r,6r,9r)-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]-2-methoxyacetamide
| 54,631,303
|
COCC(=O)Nc1ccc2c(c1)OC[C@@H](C)N(Cc1cccc(F)c1)C[C@@H](C)[C@@H](OC)CN(C)C2=O
|
O=C1NCCCCN(Cc2ccccc2)CCOc2ccccc21
| 501.263899
| 3.4168
| 80.34
| true
| false
| false
|
O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cccc(F)c1
|
BRD-K98645489
| 1.059454
| 1.019305
| 1.039379
|
SCB-81139170
|
GRRXLXQWHDYMCG-AHRSYUTCSA-N
|
n-[2-[(2r,5r,6r)-5-[(3-chlorophenyl)sulfonylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]-3-fluorobenzenesulfonamide
| 54,641,722
|
O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2cccc(Cl)c2)[C@H](CO)O1)c1cccc(F)c1
|
O=S(=O)(NCC[C@H]1CC[C@@H](NS(=O)(=O)c2ccccc2)CO1)c1ccccc1
| 506.074834
| 2.0345
| 121.8
| true
| false
| false
|
CCc1cccc(C)c1NC(C)=O
|
BRD-K98655317
| 1.019766
| 1.107958
| 1.063862
|
SCB-97721747
|
OEYCXAGQPZAQQE-UHFFFAOYSA-N
|
n-(2-ethyl-6-methylphenyl)acetamide
| 178,926
|
CCc1cccc(C)c1NC(C)=O
|
c1ccccc1
| 177.115364
| 2.51582
| 29.1
| true
| false
| false
|
CCCN1CCCc2cc(CCN)ccc21
|
BRD-K98667996
| 0.98581
| 0.87756
| 0.931685
|
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
| true
| false
| false
|
O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCOCCOCCOCCOCC1
|
BRD-K98674511
| 1.086243
| 1.272058
| 1.179151
|
SCB-10014104
|
WAELWQKJIARVQA-WXVAWEFUSA-N
|
3-[(2r,4r)-2-(4-hydroxybutoxy)-6-(1,4,7,10-tetraoxa-13-azacyclopentadecane-13-carbonyl)-3,4-dihydro-2h-pyran-4-yl]chromen-4-one
| 6,669,178
|
O=C(C1=C[C@H](c2coc3ccccc3c2=O)C[C@H](OCCCCO)O1)N1CCOCCOCCOCCOCC1
|
O=C(C1=C[C@H](c2coc3ccccc3c2=O)CCO1)N1CCOCCOCCOCCOCC1
| 561.257396
| 2.2046
| 126.13
| true
| false
| false
|
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