Compound_ID
stringlengths 4
40
| SMILES
stringlengths 3
226
| Sau_R1_10uM
float64 0.09
3.82
| Sau_R2_10uM
float64 0.1
3.58
| Sau_Mean_10uM
float64 0.1
3.7
| HepG2_R1_10uM
float64 0.06
1.56
| HepG2_R2_10uM
float64 0.07
1.65
| HepG2_Mean_10uM
float64 0.07
1.6
| 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 0.06
2.54
| Eco_stokes20_Mean
float64 0.86
1.15
⌀ | Abau_liu23_Mean
float64 0.13
1.55
⌀ | id
stringlengths 12
12
| inchikey
stringlengths 27
27
| pubchem_name
stringlengths 4
322
⌀ | pubchem_id
float64 19
177M
⌀ | smiles
stringlengths 3
232
| scaffold
stringlengths 5
151
⌀ | mwt
float64 41
1.46k
| clogp
float64 -15.07
17.9
| tpsa
float64 0
862
| is_train
bool 1
class | is_test
bool 1
class | is_validation
bool 1
class |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
BRD-K25323340
|
CO[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.097899
| 0.095348
| 0.096624
| 0.987603
| 0.996922
| 0.992263
| 1.004665
| 0.988943
| 0.996804
| 0.993526
| 0.985531
| 0.989529
| null | null |
SCB-69972025
|
DUWNSMSZAPHBFZ-FRQCXROJSA-N
|
1-[(2r)-1-hydroxypropan-2-yl]-1-[(2s,3s)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea
| 54,649,059
|
CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO
|
O=C(NCCCCNS(=O)(=O)c1c[nH]cn1)Nc1ccccc1
| 535.207625
| 2.6254
| 117
| true
| false
| false
|
BRD-K09555199
|
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.09316
| 0.103668
| 0.098414
| 0.95223
| 0.943553
| 0.947892
| 0.979501
| 0.99206
| 0.985781
| 1.031451
| 0.989108
| 1.01028
| null | null |
SCB-98344347
|
NYUANTAUILYKHE-XGHQBKJUSA-N
|
glytoucan:g70581jp
| 54,649,229
|
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO
|
O=C(NCCCCNC(=O)C1CCOCC1)Nc1ccccc1
| 503.260706
| 3.4562
| 91.34
| true
| false
| false
|
BRD-K59396522
|
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.09989
| 0.100439
| 0.100165
| 1.165804
| 1.069667
| 1.117736
| 1.040856
| 1.078975
| 1.059915
| 0.839467
| 0.876032
| 0.857749
| null | null |
SCB-59907767
|
MHRPTBSVTMBPJG-XGHQBKJUSA-N
|
1-[[(8s,9s)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,505,442
|
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
|
O=C1CCCn2nncc2CO[C@H](CNC(=O)Nc2ccccc2)CCN1
| 526.251538
| 2.9853
| 112.82
| true
| false
| false
|
BRD-K68421632
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.100344
| 0.101242
| 0.100793
| 0.982125
| 0.995146
| 0.988635
| 0.970225
| 0.973846
| 0.972036
| 1.016447
| 1.058585
| 1.037516
| null | null |
SCB-97578484
|
DVUZCPZOEGBIKA-LZJOCLMNSA-N
|
1-[[(8r,9r)-6-[(2r)-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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,506,015
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2cc(nn2)CO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
|
O=C1CCCn2cc(nn2)CO[C@@H](CNC(=O)Nc2ccccc2)CCN1
| 526.251538
| 2.9853
| 112.82
| true
| false
| false
|
BRD-K27105764
|
COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(cc2)Cl)O1
| 0.101932
| 0.101545
| 0.101738
| 0.992716
| 0.974053
| 0.983385
| 1.014134
| 1.012929
| 1.013531
| 1.044249
| 1.015315
| 1.029782
| null | null |
SCB-35139635
|
HVUATDLDOVDXQF-NXYDZRKXSA-N
|
(3s,6ar,8r,10ar)-n-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,659,891
|
COc1ccccc1CNC(=O)C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1
|
O=C(C[C@H]1CC[C@@H]2[C@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1
| 517.197963
| 3.1963
| 109.36
| true
| false
| false
|
BRD-K34234316
|
CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
| 0.105379
| 0.101727
| 0.103553
| 0.772856
| 0.739132
| 0.755994
| 0.916046
| 0.904862
| 0.910454
| 0.554248
| 0.813259
| 0.683753
| null | null |
SCB-89352151
|
VVZBFOKBSDGVGZ-UHFFFAOYSA-N
|
benzalkonium
| 2,330
|
CCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1
|
c1ccccc1
| 318.315527
| 6.574
| 0
| true
| false
| false
|
BRD-K85821470
|
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.09764
| 0.110024
| 0.103832
| 1.042236
| 1.073594
| 1.057915
| 0.969128
| 0.972012
| 0.97057
| 1.030133
| 1.030563
| 1.030348
| null | null |
SCB-21861884
|
JTLOVMZMVDHICP-NUFXCCFXSA-N
|
1-[(3r,9s,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
| 54,614,919
|
CNC[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
|
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCCCOCCCCCO2
| 594.302905
| 5.3643
| 112.16
| true
| false
| false
|
BRD-K35905185
|
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)C
| 0.102982
| 0.10654
| 0.104761
| 1.170076
| 1.006378
| 1.088227
| 0.966082
| 0.97533
| 0.970706
| 1.037287
| 0.956728
| 0.997007
| null | null |
SCB-48972181
|
QIPAAOMXURCVFF-XFQAVAEZSA-N
|
1-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,492,473
|
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
|
O=C(NC[C@H]1CCNC(=O)c2ccccc2O1)Nc1ccccc1
| 572.19164
| 3.4609
| 128.28
| true
| false
| false
|
BRD-K76931353
|
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.104892
| 0.104785
| 0.104839
| 1.05178
| 0.988109
| 1.019944
| 1.035649
| 1.03692
| 1.036285
| 0.948444
| 0.951263
| 0.949853
| null | null |
SCB-81122723
|
NYUANTAUILYKHE-LLGFUMIMSA-N
|
glytoucan:g91878pe
| 54,649,228
|
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO
|
O=C(NCCCCNC(=O)C1CCOCC1)Nc1ccccc1
| 503.260706
| 3.4562
| 91.34
| true
| false
| false
|
BRD-K53272350
|
CO[C@@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.101477
| 0.109665
| 0.105571
| 0.977534
| 0.99516
| 0.986347
| 0.999135
| 0.979362
| 0.989248
| 0.944063
| 0.9543
| 0.949181
| null | null |
SCB-85168616
|
DUWNSMSZAPHBFZ-BXWFABGCSA-N
|
1-[(2s)-1-hydroxypropan-2-yl]-1-[(2s,3r)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]-3-[4-(trifluoromethyl)phenyl]urea
| 54,649,055
|
CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO
|
O=C(NCCCCNS(=O)(=O)c1c[nH]cn1)Nc1ccccc1
| 535.207625
| 2.6254
| 117
| true
| false
| false
|
BRD-K87253961
|
COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(cc2)Cl)O1
| 0.106121
| 0.105121
| 0.105621
| 0.997696
| 0.997091
| 0.997393
| 0.987963
| 1.001025
| 0.994494
| 1.088872
| 1.109825
| 1.099349
| null | null |
SCB-21028735
|
HVUATDLDOVDXQF-YCSHWKNNSA-N
|
(3s,6ar,8s,10ar)-n-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,659,888
|
COc1ccccc1CNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1
| 517.197963
| 3.1963
| 109.36
| true
| false
| false
|
BRD-K13400061
|
CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.103858
| 0.107456
| 0.105657
| 0.984377
| 1.03555
| 1.009963
| 0.977538
| 0.975907
| 0.976722
| 0.986475
| 1.016252
| 1.001363
| null | null |
SCB-88783075
|
NYUANTAUILYKHE-FVJLSDCUSA-N
|
glytoucan:g98096ay
| 54,649,230
|
CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO
|
O=C(NCCCCNC(=O)C1CCOCC1)Nc1ccccc1
| 503.260706
| 3.4562
| 91.34
| true
| false
| false
|
BRD-K99946902
|
CCCCCCc1ccc(cc1O)O
| 0.106624
| 0.10584
| 0.106232
| 0.951163
| 0.962191
| 0.956677
| 0.79034
| 0.883663
| 0.837001
| 0.517485
| 0.800108
| 0.658796
| null | null |
SCB-75038017
|
WFJIVOKAWHGMBH-UHFFFAOYSA-N
|
hexylresorcinol
| 3,610
|
CCCCCCc1ccc(O)cc1O
|
c1ccccc1
| 194.13068
| 3.2206
| 40.46
| true
| false
| false
|
BRD-K88043978
|
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
| 0.109058
| 0.104097
| 0.106577
| 1.030246
| 1.049165
| 1.039705
| 1.002849
| 1.001017
| 1.001933
| 0.955712
| 0.907329
| 0.931521
| null | null |
SCB-27056824
|
LKCWBDHBTVXHDL-RMDFUYIESA-N
|
amikacin
| 37,768
|
NCC[C@H](O)C(=O)N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O
|
C1CC[C@@H](O[C@@H]2CCC[C@H](O[C@@H]3CCCCO3)C2)OC1
| 585.285736
| -8.4242
| 331.94
| true
| false
| false
|
BRD-K71315776
|
CC(=O)O[Cd]OC(=O)C
| 0.103456
| 0.109859
| 0.106658
| 0.947101
| 0.977799
| 0.96245
| 1.018336
| 1.006346
| 1.012341
| 1.071244
| 1.120521
| 1.095882
| null | null |
SCB-93461728
|
LHQLJMJLROMYRN-UHFFFAOYSA-L
|
cadmium acetate
| 10,986
|
CC(=O)[O][Cd][O]C(C)=O
| null | 231.929967
| 0.0251
| 52.6
| true
| false
| false
|
BRD-K74481325
|
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.101768
| 0.111634
| 0.106701
| 1.015726
| 1.021189
| 1.018457
| 0.999192
| 1.00563
| 1.002411
| 1.024574
| 1.021839
| 1.023206
| null | null |
SCB-10640929
|
MHRPTBSVTMBPJG-FIKGOQFSSA-N
|
1-[[(8s,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,505,823
|
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
|
O=C1CCCn2nncc2CO[C@@H](CNC(=O)Nc2ccccc2)CCN1
| 526.251538
| 2.9853
| 112.82
| true
| false
| false
|
BRD-K47926873
|
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.113617
| 0.10133
| 0.107473
| 0.974767
| 0.97044
| 0.972603
| 0.989016
| 0.966865
| 0.97794
| 1.075043
| 1.048648
| 1.061845
| null | null |
SCB-67737671
|
NYUANTAUILYKHE-CBGDNZLLSA-N
|
glytoucan:g69370bx
| 54,649,225
|
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO
|
O=C(NCCCCNC(=O)C1CCOCC1)Nc1ccccc1
| 503.260706
| 3.4562
| 91.34
| true
| false
| false
|
BRD-K79092138
|
NC(=O)N/N=C/c1ccc(o1)[N+](=O)[O-]
| 0.108774
| 0.106682
| 0.107728
| 1.002704
| 1.040299
| 1.021502
| 0.970465
| 1.053637
| 1.012051
| 0.971108
| 0.94473
| 0.957919
| null | null |
SCB-37720163
|
IAIWVQXQOWNYOU-UHFFFAOYSA-N
|
nitrofural;nfz
| 1,839
|
NC(=O)N/N=C/c1ccc([N+](=O)[O-])o1
|
c1ccoc1
| 198.038905
| 0.19
| 123.76
| true
| false
| false
|
BRD-K43389675
|
COc1cccc2c1C(=O)c1c(c3c(c(c1C2=O)O)C[C@](O)(C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1)C(=O)C)O
| 0.113039
| 0.103679
| 0.108359
| 0.212986
| 0.197513
| 0.20525
| 0.919141
| 0.805961
| 0.862551
| 0.062064
| 0.083371
| 0.072717
| null | null |
SCB-26690106
|
STQGQHZAVUOBTE-VGBVRHCVSA-N
|
daunorubicin
| 30,323
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
|
O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC[C@@H]3O[C@H]1CCCCO1
| 527.179146
| 1.0289
| 185.84
| true
| false
| false
|
BRD-K41731458
|
Oc1cc(ccc1Oc1ccc(cc1Cl)Cl)Cl
| 0.113039
| 0.105425
| 0.109232
| 1.05021
| 1.031979
| 1.041094
| 0.994631
| 0.988262
| 0.991447
| 1.020741
| 0.972541
| 0.996641
| null | null |
SCB-71564820
|
XEFQLINVKFYRCS-UHFFFAOYSA-N
|
triclosan
| 5,564
|
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
|
c1ccc(Oc2ccccc2)cc1
| 287.951163
| 5.1447
| 29.46
| true
| false
| false
|
BRD-K84976526
|
C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#Cc1ccccc1
| 0.108093
| 0.110701
| 0.109397
| 0.871511
| 0.873793
| 0.872652
| 0.994927
| 0.997693
| 0.99631
| 0.927593
| 0.983314
| 0.955453
| null | null |
SCB-77706674
|
KMCSBKNHAKPWBY-TYBLODHISA-N
|
2-(dimethylamino)-n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide
| 54,626,879
|
C[C@@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C
|
O=S1(=O)NCCCOc2cc(C#Cc3ccccc3)ccc21
| 513.229742
| 1.875
| 90.39
| true
| false
| false
|
BRD-K06469010
|
COC(=O)[C@@H](N)Cc1ccc(cc1)-n1cc(nn1)CCC(=O)NO
| 0.107667
| 0.112375
| 0.110021
| 0.618387
| 0.544329
| 0.581358
| 0.943801
| 0.94182
| 0.942811
| 0.580938
| 0.549685
| 0.565311
| null | null |
SCB-10571857
|
GJPWRGNYVUKFIE-ZDUSSCGKSA-N
| null | null |
COC(=O)[C@@H](N)Cc1ccc(-n2cc(CCC(=O)NO)nn2)cc1
|
c1ccc(-n2ccnn2)cc1
| 333.143704
| -0.2519
| 132.36
| true
| false
| false
|
BRD-K06457057
|
CO[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.106049
| 0.114016
| 0.110032
| 0.986116
| 1.009309
| 0.997713
| 0.989486
| 0.996818
| 0.993152
| 0.960579
| 0.956758
| 0.958668
| null | null |
SCB-96154233
|
DUWNSMSZAPHBFZ-GPMSIDNRSA-N
|
1-[(2r)-1-hydroxypropan-2-yl]-1-[(2r,3s)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea
| 54,649,056
|
CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO
|
O=C(NCCCCNS(=O)(=O)c1c[nH]cn1)Nc1ccccc1
| 535.207625
| 2.6254
| 117
| true
| false
| false
|
BRD-A03757454
|
OC[C@H]1O[C@@H](C[C@H]1O)N1C=C(F)C(=O)NC1=O
| 0.112952
| 0.107555
| 0.110254
| 0.955228
| 0.979226
| 0.967227
| 0.998084
| 0.989254
| 0.993669
| 0.661893
| 0.689938
| 0.675915
| null | null |
SCB-78604688
|
ODKNJVUHOIMIIZ-QYNIQEEDSA-N
|
1-[(2s,4r,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-1,3-dihydropyri midine-2,4-dione
| 6,540,831
|
O=c1[nH]c(=O)n([C@@H]2C[C@@H](O)[C@@H](CO)O2)cc1F
|
O=c1ccn([C@@H]2CCCO2)c(=O)[nH]1
| 246.0652
| -1.6836
| 104.55
| true
| false
| false
|
BRD-K33457401
|
OCC(Br)(CO)[N+](=O)[O-]
| 0.124682
| 0.096582
| 0.110632
| 0.612382
| 0.853526
| 0.732954
| 0.032253
| 0.030853
| 0.031553
| 0.541551
| 0.934471
| 0.738011
| null | null |
SCB-55625421
|
LVDKZNITIUWNER-UHFFFAOYSA-N
|
bronopol
| 2,450
|
O=[N+]([O-])C(Br)(CO)CO
| null | 198.94802
| -0.6611
| 83.6
| true
| false
| false
|
BRD-K27980558
|
O[C@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1
| 0.110002
| 0.111329
| 0.110666
| 0.957398
| 0.94787
| 0.952634
| 0.994678
| 0.994369
| 0.994524
| 1.094239
| 1.035526
| 1.064882
| null | null |
SCB-70880854
|
BHSMPSABVFKUGA-ACESQOTJSA-N
|
(3r,6ar,8s,10ar)-n-(3-chlorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,279
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCCCN1CCOCC1
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1
| 524.240163
| 1.7098
| 112.6
| true
| false
| false
|
BRD-K82155738
|
CO[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.107866
| 0.114718
| 0.111292
| 1.0035
| 1.011195
| 1.007347
| 0.985784
| 0.992696
| 0.98924
| 0.988338
| 1.002276
| 0.995307
| null | null |
SCB-37498121
|
DUWNSMSZAPHBFZ-JTDSTZFVSA-N
|
1-[(2s)-1-hydroxypropan-2-yl]-1-[(2r,3s)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]-3-[4-(trifluoromethyl)phenyl]urea
| 54,649,058
|
CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO
|
O=C(NCCCCNS(=O)(=O)c1c[nH]cn1)Nc1ccccc1
| 535.207625
| 2.6254
| 117
| true
| false
| false
|
BRD-K94053023
|
O[C@H]1COC[C@H]2O[C@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(cc1)Cl)CC(=O)NC1Cc2ccccc2C1
| 0.113918
| 0.110523
| 0.11222
| 0.984298
| 0.973707
| 0.979002
| 0.998345
| 1.006428
| 1.002386
| 0.939144
| 0.995228
| 0.967186
| null | null |
SCB-97183265
|
NCLXJUWBJLBIJP-ZKGSSEMHSA-N
|
(3r,6as,8r,10as)-n-(4-chlorophenyl)-8-[2-(2,3-dihydro-1h-inden-2-ylamino)-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,659,037
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1)NC1Cc2ccccc2C1
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NC1Cc2ccccc2C1
| 513.203049
| 3.1549
| 100.13
| true
| false
| false
|
BRD-K01826526
|
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@@H]([C@@H](C)Cl)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
| 0.111035
| 0.113538
| 0.112287
| 1.100678
| 1.081974
| 1.091326
| 1.01686
| 1.011926
| 1.014393
| 1.03494
| 1.03149
| 1.033215
| null | null |
SCB-49435992
|
KDLRVYVGXIQJDK-WPMZVPFKSA-N
|
(2s,4r)-n-[(1r,2r)-2-chloro-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
| 40,469,533
|
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)Cl)N(C)C1
|
O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1
| 424.179871
| 0.3895
| 102.26
| true
| false
| false
|
BRD-K59637651
|
OC(=O)c1c(c(c(c(c1C1=C2C=CC(=O)C=C2Oc2cc(ccc21)O)Br)Br)Br)Br
| 0.11467
| 0.110601
| 0.112636
| 1.053328
| 1.040487
| 1.046907
| 1.064571
| 1.050916
| 1.057744
| 0.958843
| 0.973491
| 0.966167
| null | null |
SCB-38324949
|
MQGBYISSPZLIEZ-UHFFFAOYSA-N
|
2,3,4,5-tetrabromo-6-(3-hydroxy-6-oxo-9-xanthenyl)benzoic acid
| 275,510
|
O=C(O)c1c(Br)c(Br)c(Br)c(Br)c1-c1c2ccc(=O)cc-2oc2cc(O)ccc12
|
O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1
| 643.710522
| 7.0186
| 87.74
| true
| false
| false
|
BRD-K55750410
|
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)CCC(F)(F)F
| 0.106715
| 0.119565
| 0.11314
| 0.956911
| 0.948514
| 0.952713
| 0.978162
| 0.975234
| 0.976698
| 1.042204
| 1.017304
| 1.029754
| null | null |
SCB-76077911
|
YGSKPMJEACRFEQ-YGKZAACZSA-N
|
4,4,4-trifluoro-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-8-yl]butanamide
| 44,202,513
|
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2C1=O
|
O=C(NC[C@@H]1CCNC(=O)c2ccccc2O1)Nc1ccccc1
| 618.227689
| 5.3704
| 111.21
| true
| false
| false
|
BRD-K51570272
|
O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1
| 0.111984
| 0.116039
| 0.114012
| 1.252639
| 1.025082
| 1.13886
| 1.027041
| 1.016655
| 1.021848
| 1.065463
| 1.036491
| 1.050977
| null | null |
SCB-46197028
|
BHSMPSABVFKUGA-GPJHCHHRSA-N
|
(3s,6ar,8s,10ar)-n-(3-chlorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,277
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCCCN1CCOCC1
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1
| 524.240163
| 1.7098
| 112.6
| true
| false
| false
|
BRD-K25443711
|
O[C@@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1
| 0.10323
| 0.125185
| 0.114208
| 1.023816
| 1.014047
| 1.018931
| 0.992129
| 0.989752
| 0.99094
| 0.985744
| 1.007467
| 0.996605
| null | null |
SCB-87398440
|
BHSMPSABVFKUGA-CWBXHPNXSA-N
|
(3s,6as,8s,10as)-n-(3-chlorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,280
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCCCN1CCOCC1
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1
| 524.240163
| 1.7098
| 112.6
| true
| false
| false
|
BRD-K39822716
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)CN(C)C)C#Cc1ccc(cc1)F
| 0.110759
| 0.117695
| 0.114227
| 1.069691
| 1.082519
| 1.076105
| 0.971718
| 0.97517
| 0.973444
| 0.790651
| 0.933452
| 0.862052
| null | null |
SCB-92560213
|
SVHYPHYKBCWMOD-RLSLOFABSA-N
|
2-(dimethylamino)-n-[[(4s,5r)-8-[2-(4-fluorophenyl)ethynyl]-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide
| 54,623,602
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)CN(C)C
|
O=S1(=O)NCCCOc2cc(C#Cc3ccccc3)ccc21
| 531.22032
| 2.0141
| 90.39
| true
| false
| false
|
BRD-K69464193
|
CC(C)(c1cc(c(c(c1)Br)O)Br)c1cc(c(c(c1)Br)O)Br
| 0.113742
| 0.115191
| 0.114466
| 0.995254
| 0.988234
| 0.991744
| 0.988347
| 0.995997
| 0.992172
| 0.953619
| 0.934629
| 0.944124
| null | null |
SCB-36429441
|
VEORPZCZECFIRK-UHFFFAOYSA-N
|
tetrabromobisphenol a
| 6,618
|
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
|
c1ccc(Cc2ccccc2)cc1
| 539.757078
| 6.4737
| 40.46
| true
| false
| false
|
BRD-K24871708
|
C/C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c1ccc(cc1)O)C2=O)C(=O)O
| 0.115445
| 0.11564
| 0.115542
| 0.991068
| 1.004685
| 0.997876
| 0.989128
| 0.987432
| 0.98828
| 1.019425
| 1.042132
| 1.030779
| null | null |
SCB-99401473
|
WDLWHQDACQUCJR-PBFPGSCMSA-N
|
cefprozil
| 62,977
|
C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12
| 389.104542
| 0.7067
| 132.96
| true
| false
| false
|
BRD-K24871708
|
C/C=C/C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c1ccc(cc1)O)C2=O)C(=O)O
| 0.115445
| 0.11564
| 0.115542
| 0.991068
| 1.004685
| 0.997876
| 0.989128
| 0.987432
| 0.98828
| 1.019425
| 1.042132
| 1.030779
| null | null |
SCB-99401473
|
WDLWHQDACQUCJR-PBFPGSCMSA-N
|
cefprozil
| 62,977
|
C/C=C/C1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12
| 389.104542
| 0.7067
| 132.96
| true
| false
| false
|
BRD-K89724519
|
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.109929
| 0.121993
| 0.115961
| 1.018841
| 0.999887
| 1.009364
| 0.995904
| 0.992062
| 0.993983
| 1.03771
| 0.990927
| 1.014318
| null | null |
SCB-17044240
|
JTLOVMZMVDHICP-MEFYPOPPSA-N
|
1-[(3s,9r,10r)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
| 44,618,198
|
CNC[C@@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@H](C)CO)C[C@H]1C
|
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCCCOCCCCCO2
| 594.302905
| 5.3643
| 112.16
| true
| false
| false
|
BRD-K16068142
|
CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.115598
| 0.118402
| 0.117
| 0.96066
| 0.926376
| 0.943518
| 0.968709
| 0.958639
| 0.963674
| 0.964027
| 0.962669
| 0.963348
| null | null |
SCB-50955939
|
NYUANTAUILYKHE-WWMYMODYSA-N
|
glytoucan:g12374cu
| 54,649,227
|
CO[C@@H](CN(C)C(=O)C1CCOCC1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO
|
O=C(NCCCCNC(=O)C1CCOCC1)Nc1ccccc1
| 503.260706
| 3.4562
| 91.34
| true
| false
| false
|
BRD-K47832606
|
OC[C@H]1O[C@H](C[C@@H]1O)N1C=C(F)C(=O)NC1=O
| 0.134623
| 0.102115
| 0.118369
| 0.994479
| 0.92777
| 0.961125
| 1.012738
| 1.015338
| 1.014038
| 0.855241
| 0.863296
| 0.859268
| null | null |
SCB-62631912
|
ODKNJVUHOIMIIZ-RRKCRQDMSA-N
|
floxuridine
| 5,790
|
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
|
O=c1ccn([C@H]2CCCO2)c(=O)[nH]1
| 246.0652
| -1.6836
| 104.55
| true
| false
| false
|
BRD-K75862062
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)CN(C)C)C#Cc1ccccc1
| 0.133263
| 0.104195
| 0.118729
| 0.867888
| 0.876265
| 0.872076
| 0.981439
| 0.991164
| 0.986302
| 0.820307
| 0.783992
| 0.80215
| null | null |
SCB-17115308
|
KMCSBKNHAKPWBY-WATLYSKOSA-N
|
2-(dimethylamino)-n-[[(4s,5r)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide
| 54,626,880
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@H]1CN(C)C(=O)CN(C)C
|
O=S1(=O)NCCCOc2cc(C#Cc3ccccc3)ccc21
| 513.229742
| 1.875
| 90.39
| true
| false
| false
|
BRD-K86986995
|
CO[C@@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.120934
| 0.11663
| 0.118782
| 0.987624
| 0.973454
| 0.980539
| 0.999163
| 1.02542
| 1.012291
| 1.032472
| 1.022924
| 1.027698
| null | null |
SCB-11025173
|
DUWNSMSZAPHBFZ-GJYPPUQNSA-N
|
1-[(2s)-1-hydroxypropan-2-yl]-1-[(2r,3r)-3-methoxy-2-methyl-4-[methyl-[(1-methyl-4-imidazolyl)sulfonyl]amino]butyl]-3-[4-(trifluoromethyl)phenyl]urea
| 54,649,057
|
CO[C@@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO
|
O=C(NCCCCNS(=O)(=O)c1c[nH]cn1)Nc1ccccc1
| 535.207625
| 2.6254
| 117
| true
| false
| false
|
BRD-K77011734
|
O[C@@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCc1ccccc1F
| 0.118153
| 0.11979
| 0.118972
| 0.915068
| 0.884294
| 0.899681
| 0.979477
| 0.978277
| 0.978877
| 1.02848
| 1.005164
| 1.016822
| null | null |
SCB-57735126
|
QSKFIJGPRYPTIO-JVSAHFFESA-N
|
(3s,6ar,8r,10ar)-n-(3-chlorophenyl)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,302
|
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F
|
O=C(C[C@H]1CC[C@@H]2[C@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1
| 505.177977
| 3.3268
| 100.13
| true
| false
| false
|
BRD-K09725203
|
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN([C@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.127002
| 0.114961
| 0.120981
| 1.069998
| 1.027961
| 1.048979
| 0.972312
| 0.993309
| 0.982811
| 0.978837
| 1.010162
| 0.994499
| null | null |
SCB-30218743
|
NYUANTAUILYKHE-CSODHUTKSA-N
|
glytoucan:g67326ds
| 54,649,226
|
CO[C@H](CN(C)C(=O)C1CCOCC1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@H](C)CO
|
O=C(NCCCCNC(=O)C1CCOCC1)Nc1ccccc1
| 503.260706
| 3.4562
| 91.34
| true
| false
| false
|
BRD-K48179152
|
CC(C)(C)[S@@+]([O-])N1Cc2cc(nc(c2[C@H]1CCO[Si](C)(C)C(C)(C)C)-c1ccc(cc1)Br)C(=O)O
| 0.1197
| 0.122972
| 0.121336
| 0.963577
| 0.997458
| 0.980518
| 1.027353
| 1.036308
| 1.03183
| 1.116556
| 1.133683
| 1.12512
| null | null |
SCB-70493755
|
GXWGOUKNQNKMSD-JTMIDMFHSA-N
| null | null |
CC(C)(C)[S@@+]([O-])N1Cc2cc(C(=O)O)nc(-c3ccc(Br)cc3)c2[C@H]1CCO[Si](C)(C)C(C)(C)C
|
c1ccc(-c2nccc3c2CNC3)cc1
| 580.142667
| 6.9401
| 85.72
| true
| false
| false
|
BRD-K68317470
|
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@H]1CN(C)C(=O)CN(C)C)C#Cc1ccccc1
| 0.124218
| 0.119347
| 0.121783
| 0.99791
| 0.999704
| 0.998807
| 0.985457
| 0.993277
| 0.989367
| 0.928618
| 0.879675
| 0.904146
| null | null |
SCB-35071465
|
KMCSBKNHAKPWBY-BKSPAHHJSA-N
|
2-(dimethylamino)-n-[[(4s,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide
| 54,626,878
|
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#Cc3ccccc3)ccc2S1(=O)=O
|
O=S1(=O)NCCCOc2cc(C#Cc3ccccc3)ccc21
| 513.229742
| 1.875
| 90.39
| true
| false
| false
|
BRD-K41606155
|
C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.121488
| 0.122198
| 0.121843
| 0.073261
| 0.079869
| 0.076565
| 0.380676
| 0.347489
| 0.364082
| 0.348481
| 0.088645
| 0.218563
| null | null |
SCB-50439197
|
HUKDCSKNAXDUKY-FFBJJBDJSA-N
|
1-[(3r,9s,10r)-9-[[cyclopropylmethyl(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]-3-[4-(trifluoromethyl)phenyl]urea
| 54,617,937
|
C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
|
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCC1CC1)OCCCCCO2
| 648.349855
| 6.4867
| 103.37
| true
| false
| false
|
BRD-K53939959
|
O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1
| 0.108482
| 0.136406
| 0.122444
| 1.019272
| 1.044455
| 1.031863
| 0.98973
| 0.980493
| 0.985112
| 0.995773
| 0.995455
| 0.995614
| null | null |
SCB-94428559
|
BHSMPSABVFKUGA-WZYRSQIMSA-N
|
(3r,6as,8s,10as)-n-(3-chlorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,281
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCCCN1CCOCC1
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1
| 524.240163
| 1.7098
| 112.6
| true
| false
| false
|
BRD-K96541924
|
O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCc1ccccc1F
| 0.122424
| 0.124542
| 0.123483
| 0.971466
| 0.984178
| 0.977822
| 0.993958
| 0.990536
| 0.992247
| 1.001815
| 0.962337
| 0.982076
| null | null |
SCB-11501888
|
QSKFIJGPRYPTIO-DWQJTFDBSA-N
|
(3r,6as,8s,10as)-n-(3-chlorophenyl)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,300
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1
| 505.177977
| 3.3268
| 100.13
| true
| false
| false
|
BRD-K18965840
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
| 0.124955
| 0.122899
| 0.123927
| 1.08852
| 1.07634
| 1.08243
| 1.027789
| 1.020437
| 1.024113
| 0.997324
| 1.024858
| 1.011091
| null | null |
SCB-67398065
|
IQZUEXURVFCKFC-CBGDNZLLSA-N
|
1-[[(8r,9s)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
| 44,505,847
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
|
O=C1CCCn2nncc2CO[C@H](CNC(=O)Nc2ccccc2)CCN1
| 526.251538
| 2.9853
| 112.82
| true
| false
| false
|
BRD-K10206035
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
| 0.10022
| 0.148457
| 0.124338
| 0.976561
| 1.020882
| 0.998722
| 1.014969
| 1.007833
| 1.011401
| 0.947094
| 1.000086
| 0.97359
| null | null |
SCB-56840956
|
IQZUEXURVFCKFC-LZJOCLMNSA-N
|
1-[[(8r,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
| 44,505,838
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
|
O=C1CCCn2nncc2CO[C@@H](CNC(=O)Nc2ccccc2)CCN1
| 526.251538
| 2.9853
| 112.82
| true
| false
| false
|
BRD-A31115263
|
CC[C@@H](C)NCCCCOc1ccc(cc1C(C)(C)C)Cl
| 0.123524
| 0.126945
| 0.125234
| 0.074593
| 0.125424
| 0.100009
| 0.110494
| 0.05795
| 0.084222
| 0.911695
| 0.904412
| 0.908053
| null | null |
SCB-73781686
|
SQMYYWWOEICIFE-CQSZACIVSA-N
|
n-[(2r)-butan-2-yl]-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
| 2,182,868
|
CC[C@@H](C)NCCCCOc1ccc(Cl)cc1C(C)(C)C
|
c1ccccc1
| 311.201592
| 5.1846
| 21.26
| true
| false
| false
|
BRD-K78264947
|
CN1C(=O)[C@]2([C@@H]([C@@H]3N([C@H]([C@H](OC3=O)c3ccccc3)c3ccccc3)[C@@H]2c2ccc(cc2)F)C(=O)O)c2cc(ccc21)Cl
| 0.114507
| 0.136389
| 0.125448
| 1.074542
| 1.026306
| 1.050424
| 1.052027
| 1.060014
| 1.05602
| 1.038407
| 0.978815
| 1.008611
| null | null |
SCB-10172367
|
NUKVNWWWLGXUOU-PORIEIFISA-N
|
(3r,4s,6r,7r,8s,8as)-5'-chloro-6-(4-fluorophenyl)-1'-methyl-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
| 46,238,409
|
CN1C(=O)[C@@]2(c3cc(Cl)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(F)cc1
|
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1C[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1
| 596.151428
| 5.859
| 87.15
| true
| false
| false
|
BRD-K72258850
|
CC(C)(C)Cc1ccc(c(c1)CC(C)(C)C)OCCCC(=O)O
| 0.128627
| 0.122801
| 0.125714
| 0.996831
| 1.021576
| 1.009203
| 1.075772
| 1.077817
| 1.076795
| 0.96512
| 0.945803
| 0.955461
| null | null |
SCB-56920489
|
IIUKMJRZSNCGJK-UHFFFAOYSA-N
|
4-[2,4-bis(2,2-dimethylpropyl)phenoxy]butanoic acid
| 540,414
|
CC(C)(C)Cc1ccc(OCCCC(=O)O)c(CC(C)(C)C)c1
|
c1ccccc1
| 320.235145
| 5.1074
| 46.53
| true
| false
| false
|
BRD-K85146014
|
OC(=O)P(=O)(O)O
| 0.127068
| 0.125091
| 0.126079
| 1.069282
| 1.110976
| 1.090129
| 0.980289
| 0.974253
| 0.977271
| 1.025123
| 0.994852
| 1.009987
| null | null |
SCB-64555895
|
ZJAOAACCNHFJAH-UHFFFAOYSA-N
|
foscarnet
| 3,415
|
O=C(O)P(=O)(O)O
| null | 125.97181
| -0.1579
| 94.83
| true
| false
| false
|
BRD-K14681218
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.098728
| 0.154211
| 0.126469
| 1.034285
| 1.084959
| 1.059622
| 1.006638
| 1.004795
| 1.005716
| 1.006982
| 1.00831
| 1.007646
| null | null |
SCB-87586398
|
MHRPTBSVTMBPJG-LZJOCLMNSA-N
|
1-[[(8r,9r)-6-[(2r)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,505,820
|
C[C@@H]1CN([C@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
|
O=C1CCCn2nncc2CO[C@@H](CNC(=O)Nc2ccccc2)CCN1
| 526.251538
| 2.9853
| 112.82
| true
| false
| false
|
BRD-K08033334
|
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@@H]([C@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
| 0.14565
| 0.10911
| 0.12738
| 1.031699
| 1.019946
| 1.025822
| 1.03406
| 1.039292
| 1.036676
| 1.053055
| 1.055341
| 1.054198
| null | null |
SCB-57563837
|
OJMMVQQUTAEWLP-LPSAIEBYSA-N
|
(2s,4r)-n-[(1s,2s)-2-hydroxy-1-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide
| 5,702,079
|
CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@H](C)O)N(C)C1
|
O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1
| 406.213758
| -0.857
| 122.49
| true
| false
| false
|
BRD-K09551614
|
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C[C@]13CCN(CC1)Cc1ccc(cc1)F)C(=O)Nc1ccc(cc1)F
| 0.138913
| 0.116461
| 0.127687
| 0.096696
| 0.091122
| 0.093909
| 0.495833
| 0.390342
| 0.443087
| 0.496535
| 0.486697
| 0.491616
| null | null |
SCB-34454399
|
CKHYECXTSDKSMH-HHHXNRCGSA-N
| null | null |
COc1ccc2c3c([nH]c2c1)[C@@H](CO)N(C(=O)Nc1ccc(F)cc1)CC31CCN(Cc2ccc(F)cc2)CC1
|
O=C(Nc1ccccc1)N1Cc2[nH]c3ccccc3c2C2(CCN(Cc3ccccc3)CC2)C1
| 546.244247
| 5.5696
| 80.83
| true
| false
| false
|
BRD-K74619052
|
C[C@H]1CN([C@H](C)CO)C(=O)c2c(c3ccccc3n2C)-c2ccccc2CO[C@H]1CN(C)Cc1ccc(cc1)C(=O)O
| 0.127665
| 0.130391
| 0.129028
| 1.057095
| 1.058715
| 1.057905
| 1.02799
| 1.025512
| 1.026751
| 0.923174
| 0.929671
| 0.926423
| null | null |
SCB-11076530
|
YIOWAERVOJZIKA-BURCIIJTSA-N
|
4-[[[(10r,11s)-13-[(2r)-1-hydroxypropan-2-yl]-11,16-dimethyl-14-oxo-9-oxa-13,16-diazatetracyclo[13.7.0.02,7.017,22]docosa-1(15),2,4,6,17,19,21-heptaen-10-yl]methyl-methylamino]methyl]benzoic acid
| 46,903,297
|
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(C(=O)O)cc2)OCc2ccccc2-c2c(n(C)c3ccccc23)C1=O
|
O=C1NCC[C@H](CNCc2ccccc2)OCc2ccccc2-c2c1[nH]c1ccccc21
| 569.288971
| 5.0334
| 95.24
| true
| false
| false
|
BRD-K05619559
|
NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](N)C[C@@H]1O
| 0.132567
| 0.126462
| 0.129514
| 0.927891
| 0.969922
| 0.948906
| 1.023793
| 1.019969
| 1.021881
| 1.095806
| 1.108535
| 1.10217
| null | 0.14762
|
SCB-77359190
|
NLVFBUXFDBBNBW-PBSUHMDJSA-N
|
tobramycin
| 36,294
|
NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O
|
C1CC[C@@H](O[C@@H]2CCC[C@H](O[C@@H]3CCCCO3)C2)OC1
| 467.259128
| -6.2958
| 268.17
| true
| false
| false
|
BRD-K94778195
|
C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C
| 0.129933
| 0.130567
| 0.13025
| 1.039061
| 1.064509
| 1.051785
| 0.97909
| 1.008121
| 0.993606
| 1.021694
| 1.037128
| 1.029411
| null | null |
SCB-93590236
|
DKIVYPZVYUOSIP-WUBQMYJQSA-N
|
1-[[(3s,9s,10s)-12-[(2r)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,617,036
|
C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O
|
O=C(NC[C@@H]1CCNC(=O)c2cc(NS(=O)(=O)c3c[nH]cn3)ccc2OCCCCCO1)Nc1ccccc1
| 738.302253
| 5.1991
| 155.33
| true
| false
| false
|
BRD-K00003347
|
CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(ccc(c4C(=O)[C@@H]3C(=O)[C@]2(O)C(=O)[C@H](C(=O)N)C1=O)O)Cl
| 0.133994
| 0.126603
| 0.130298
| 0.997594
| 0.980978
| 0.989286
| 1.002315
| 0.998084
| 1.000199
| 1.009834
| 0.949283
| 0.979559
| null | null |
SCB-64401713
|
JHOHXJYRVSLQCB-AWLLFJHESA-N
|
(2r,4s,4as,5as,6s,11ar,12as)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
| 155,903,710
|
CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[C@@H](O)[C@H]3C[C@@H]12
|
O=C1CC(=O)C2C(=O)[C@H]3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 464.098643
| -0.9887
| 175.3
| true
| false
| false
|
BRD-K21733621
|
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)C
| 0.146476
| 0.114802
| 0.130639
| 0.995545
| 0.968973
| 0.982259
| 0.991823
| 0.988127
| 0.989975
| 0.973763
| 0.995164
| 0.984464
| null | null |
SCB-56872212
|
QIPAAOMXURCVFF-VWKPWSFCSA-N
|
1-[[(2s,3r)-5-[(2s)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,495,877
|
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
|
O=C(NC[C@@H]1CCNC(=O)c2ccccc2O1)Nc1ccccc1
| 572.19164
| 3.4609
| 128.28
| true
| false
| false
|
BRD-K81011198
|
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(cc2O[C@@H]1CN(C)C(=O)CN(C)C)C#Cc1ccccc1
| 0.127645
| 0.133812
| 0.130728
| 0.796188
| 0.834106
| 0.815147
| 0.970214
| 0.972675
| 0.971444
| 1.006596
| 0.924354
| 0.965475
| null | null |
SCB-61518274
|
KMCSBKNHAKPWBY-DNRQZRRGSA-N
|
2-(dimethylamino)-n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-phenylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylacetamide
| 46,903,394
|
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O[C@@H]1CN(C)C(=O)CN(C)C
|
O=S1(=O)NCCCOc2cc(C#Cc3ccccc3)ccc21
| 513.229742
| 1.875
| 90.39
| true
| false
| false
|
BRD-K18007945
|
C[C@H]1CCCCO[C@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C
| 0.13791
| 0.1253
| 0.131605
| 1.064704
| 0.955093
| 1.009898
| 0.947728
| 0.951492
| 0.94961
| 0.971589
| 0.983767
| 0.977678
| null | null |
SCB-44190702
|
DKIVYPZVYUOSIP-DLWGQWRRSA-N
|
1-[[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,617,527
|
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
|
O=C(NC[C@@H]1CCNC(=O)c2cc(NS(=O)(=O)c3c[nH]cn3)ccc2OCCCCCO1)Nc1ccccc1
| 738.302253
| 5.1991
| 155.33
| true
| false
| false
|
BRD-K12861366
|
COc1ccc2c(c1)C(=O)NC(=O)N2
| 0.13563
| 0.127619
| 0.131625
| 0.710366
| 0.616532
| 0.663449
| 0.943514
| 0.921755
| 0.932634
| 0.425252
| 0.43025
| 0.427751
| null | null |
SCB-10558177
|
KAYIYDVQBAPJIU-UHFFFAOYSA-N
|
6-methoxyquinazoline-2,4-diol
| 10,330,200
|
COc1ccc2[nH]c(=O)[nH]c(=O)c2c1
|
O=c1[nH]c(=O)c2ccccc2[nH]1
| 192.053492
| 0.225
| 74.95
| true
| false
| false
|
BRD-K79544544
|
C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@H]2N([C@@H]1c1ccc(cc1)O)C(=O)[C@H](CCCC[N+](C)(C)C)NC2=O
| 0.134175
| 0.130141
| 0.132158
| 0.880434
| 0.940849
| 0.910641
| 0.978972
| 0.981884
| 0.980428
| 0.95979
| 0.992606
| 0.976198
| null | null |
SCB-66760981
|
GPZPZTUZRSHNST-HVWQDESWSA-P
|
6-[[(3s,6s,7r,8ar)-6-(4-hydroxyphenyl)-1,4-dioxo-3-[4-(trimethylazaniumyl)butyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carbonyl]amino]hexyl-trimethylazanium
| 23,919,080
|
C[N+](C)(C)CCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](CCCC[N+](C)(C)C)C(=O)N2[C@@H]1c1ccc(O)cc1
|
O=C1NCC(=O)N2[C@@H]1CC[C@H]2c1ccccc1
| 545.393008
| 2.4081
| 98.74
| true
| false
| false
|
BRD-K70765046
|
C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(cc2)C(F)(F)F)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NS(=O)(=O)c1cn(cn1)C
| 0.135462
| 0.129115
| 0.132288
| 0.981075
| 1.010718
| 0.995897
| 1.037019
| 1.029414
| 1.033217
| 0.935404
| 0.896327
| 0.915866
| null | null |
SCB-97821244
|
DKIVYPZVYUOSIP-IFVFNEAISA-N
|
1-[[(3r,9r,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(1-methylimidazol-4-yl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 54,615,456
|
C[C@@H]1CCCCO[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cn(C)cn3)ccc2O1
|
O=C(NC[C@H]1CCNC(=O)c2cc(NS(=O)(=O)c3c[nH]cn3)ccc2OCCCCCO1)Nc1ccccc1
| 738.302253
| 5.1991
| 155.33
| true
| false
| false
|
BRD-K23931095
|
CO[C@H](CN(C)S(=O)(=O)c1cn(cn1)C)[C@@H](C)CN([C@@H](C)CO)C(=O)Nc1ccc(cc1)C(F)(F)F
| 0.144157
| 0.124384
| 0.134271
| 1.010231
| 0.966728
| 0.988479
| 1.010575
| 1.013825
| 1.0122
| 1.034938
| 1.069966
| 1.052452
| null | null |
SCB-99699194
|
DUWNSMSZAPHBFZ-TXPKVOOTSA-N
|
1-[(2s)-1-hydroxypropan-2-yl]-1-[(2s,3s)-3-methoxy-2-methyl-4-[methyl-(1-methylimidazol-4-yl)sulfonylamino]butyl]-3-[4-(trifluoromethyl)phenyl]urea
| 54,649,061
|
CO[C@H](CN(C)S(=O)(=O)c1cn(C)cn1)[C@@H](C)CN(C(=O)Nc1ccc(C(F)(F)F)cc1)[C@@H](C)CO
|
O=C(NCCCCNS(=O)(=O)c1c[nH]cn1)Nc1ccccc1
| 535.207625
| 2.6254
| 117
| true
| false
| false
|
BRD-K81806489
|
OCCOc1ccccc1[C@H]1N2[C@@H]([C@@H](C(=O)O)[C@]11C(=O)Nc3ccc(cc31)C#CC1=CCCCC1)C(=O)O[C@@H]([C@@H]2c1ccccc1)c1ccccc1
| 0.159229
| 0.113193
| 0.136211
| 0.931327
| 0.843915
| 0.887621
| 0.973528
| 0.979141
| 0.976335
| 1.039084
| 1.029659
| 1.034371
| null | null |
SCB-93064928
|
NDDAMJCDLUZBOO-RGGJFFAYSA-N
|
(3r,3'r,4's,6'r,8's,8'as)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
| 6,729,018
|
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccccc1OCCO
|
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1C[C@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@H]2c1ccccc1
| 694.267902
| 6.2652
| 125.4
| true
| false
| false
|
BRD-K95757146
|
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(ccc2O[C@H]1CN(C)Cc1ccccc1)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.139202
| 0.133509
| 0.136356
| 0.655528
| 0.72807
| 0.691799
| 0.46371
| 0.690447
| 0.577078
| 0.883807
| 0.980833
| 0.93232
| null | null |
SCB-80744344
|
NAHHEMFFHMWNRU-CZBREUMFSA-N
|
1-[(2r,3s)-2-[[benzyl(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
| 44,486,737
|
C[C@H]1CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccccc1
|
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@H](CNCc1ccccc1)O2
| 584.26104
| 5.7015
| 94.14
| true
| false
| false
|
BRD-K04548931
|
COc1cccc2c1C(=O)c1c(c3c(c(c1C2=O)O)C[C@](O)(C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1)C(=O)CO)O
| 0.139632
| 0.136041
| 0.137836
| 0.28397
| 0.299157
| 0.291563
| 0.913849
| 0.914339
| 0.914094
| 0.066552
| 0.109677
| 0.088114
| null | null |
SCB-75217993
|
AOJJSUZBOXZQNB-VTZDEGQISA-N
|
epirubicin
| 41,867
|
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1
|
O=C1c2ccccc2C(=O)c2cc3c(cc21)CCC[C@@H]3O[C@H]1CCCCO1
| 543.174061
| 0.0013
| 206.07
| true
| false
| false
|
BRD-K12277308
|
O[C@@H]1COC[C@@H]2O[C@@H](CC[C@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCc1ccccc1F
| 0.137134
| 0.139047
| 0.13809
| 0.931606
| 1.047529
| 0.989568
| 0.985901
| 0.983993
| 0.984947
| 1.041703
| 1.041247
| 1.041475
| null | null |
SCB-82081941
|
QSKFIJGPRYPTIO-RLBLXZPPSA-N
|
(3s,6ar,8s,10ar)-n-(3-chlorophenyl)-8-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,301
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCc1ccccc1F
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1
| 505.177977
| 3.3268
| 100.13
| true
| false
| false
|
BRD-K12179389
|
Nc1nnnn1-c1ccccc1
| 0.135135
| 0.141901
| 0.138518
| 0.95777
| 1.045986
| 1.001878
| 1.02256
| 1.030862
| 1.026711
| 0.919855
| 0.89307
| 0.906462
| null | null |
SCB-10860384
|
ULIDRMKBVYYVIQ-UHFFFAOYSA-N
|
fenamole
| 21,640
|
Nc1nnnn1-c1ccccc1
|
c1ccc(-n2cnnn2)cc1
| 161.070145
| 0.2445
| 69.62
| true
| false
| false
|
BRD-K20338176
|
N[C@@H](C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(=O)O)Cl)c1ccccc1
| 0.156119
| 0.122759
| 0.139439
| 1.004688
| 0.978809
| 0.991749
| 0.982881
| 0.989686
| 0.986283
| 1.015667
| 1.067769
| 1.041718
| null | null |
SCB-58036391
|
QYIYFLOTGYLRGG-GPCCPHFNSA-N
|
cid 7048572
| 7,048,572
|
N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12
| 367.039355
| 0.6213
| 112.73
| true
| false
| false
|
BRD-K00003353
|
CN(C)[C@H]1[C@@H]2C[C@H]3[C@H](C(=O)c4c(ccc(c4[C@@]3(C)O)Cl)O)C(=O)[C@]2(O)C(=O)[C@H](C(=O)N)C1=O
| 0.130536
| 0.149059
| 0.139798
| 1.024804
| 1.012634
| 1.018719
| 1.000891
| 0.987931
| 0.994411
| 1.055831
| 1.110007
| 1.082919
| null | null |
SCB-45098184
|
RNPLSXLZRGPQCU-YPOKJENWSA-N
|
(2r,4s,4as,5as,6s,11ar,12as)-7-chloro-4-(dimethylamino)-6,10,12a-trihydroxy-6-methyl-1,3,11,12-tetraoxo-4a,5,5a,11a-tetrahydro-4h-tetracene-2-carboxamide
| 155,903,704
|
CN(C)[C@@H]1C(=O)[C@@H](C(N)=O)C(=O)[C@@]2(O)C(=O)[C@H]3C(=O)c4c(O)ccc(Cl)c4[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
| 478.114293
| -0.8146
| 175.3
| true
| false
| false
|
BRD-K80403852
|
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)C(=O)Nc1ccc(cc1)C(F)(F)F)NS(=O)(=O)C
| 0.159851
| 0.120618
| 0.140235
| 0.945852
| 0.941141
| 0.943496
| 0.980256
| 0.985306
| 0.982781
| 1.055725
| 1.042158
| 1.048942
| null | null |
SCB-67808161
|
QIPAAOMXURCVFF-WHSLLNHNSA-N
|
1-[[(2s,3r)-5-[(2r)-1-hydroxypropan-2-yl]-10-(methanesulfonamido)-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
| 44,495,356
|
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NS(C)(=O)=O)c2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
|
O=C(NC[C@@H]1CCNC(=O)c2ccccc2O1)Nc1ccccc1
| 572.19164
| 3.4609
| 128.28
| true
| false
| false
|
BRD-K25411299
|
OC(=O)[C@@H]1[C@@H]2N([C@H]([C@H](OC2=O)c2ccccc2)c2ccccc2)[C@H](c2ccc(cc2)F)[C@@]11C(=O)Nc2ccc(cc21)Cl
| 0.104609
| 0.177683
| 0.141146
| 1.069868
| 1.113931
| 1.091899
| 1.011947
| 1.022991
| 1.017469
| 1.026696
| 1.042503
| 1.034599
| null | null |
SCB-94592723
|
ABDVVRUXDSRVMQ-OYMLHXOGSA-N
|
(3r,3'r,4's,6'r,8's,8'as)-5-chloro-6'-(4-fluorophenyl)-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
| 46,238,446
|
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(Cl)cc31)[C@H]2c1ccc(F)cc1
|
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1C[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1
| 582.135778
| 5.8347
| 95.94
| true
| false
| false
|
BRD-K49384696
|
CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O
| 0.152503
| 0.132254
| 0.142378
| 0.980946
| 0.995123
| 0.988035
| 1.072604
| 1.074305
| 1.073455
| 1.092023
| 1.11444
| 1.103232
| null | null |
SCB-93456295
|
OJMMVQQUTAEWLP-KIDUDLJLSA-N
|
lincomycin
| 3,000,540
|
CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1
|
O=C(NC[C@@H]1CCCCO1)[C@@H]1CCCN1
| 406.213758
| -0.857
| 122.49
| true
| false
| false
|
BRD-K63242551
|
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c1ccc(cc1)O)C2=O)C(=O)O
| 0.14744
| 0.139293
| 0.143367
| 0.988684
| 0.993418
| 0.991051
| 1.001824
| 1.022897
| 1.01236
| 1.020105
| 1.005491
| 1.012798
| null | null |
SCB-11288164
|
BOEGTKLJZSQCCD-UEKVPHQBSA-N
|
cid 6560167
| 6,560,167
|
CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
|
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2C=CCS[C@H]12
| 363.088892
| 0.1505
| 132.96
| true
| false
| false
|
BRD-A56592690
|
CC[C@@H](C)SSc1ncc[nH]1
| 0.134126
| 0.154606
| 0.144366
| 1.012657
| 0.947101
| 0.979879
| 0.855583
| 0.915095
| 0.885339
| 0.053755
| 0.364831
| 0.209293
| null | null |
SCB-26730393
|
BPBPYQWMFCTCNG-ZCFIWIBFSA-N
|
2-[[(2r)-butan-2-yl]disulfanyl]-1h-imidazole
| 86,308,851
|
CC[C@@H](C)SSc1ncc[nH]1
|
c1c[nH]cn1
| 188.04419
| 2.9485
| 28.68
| true
| false
| false
|
BRD-K53368934
|
C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(ccc2O1)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.112649
| 0.177178
| 0.144913
| 0.495744
| 0.535287
| 0.515516
| 0.77733
| 0.72516
| 0.751245
| 0.858944
| 0.868996
| 0.86397
| null | null |
SCB-32477289
|
HUKDCSKNAXDUKY-UMLQYNHOSA-N
|
1-[(3r,9s,10r)-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]-3-[4-(trifluoromethyl)phenyl]urea
| 54,617,936
|
C[C@@H]1CCCCO[C@H](CN(C)CC2CC2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1
|
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@@H](CNCC1CC1)OCCCCCO2
| 648.349855
| 6.4867
| 103.37
| true
| false
| false
|
BRD-K96969336
|
CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)F
| 0.192764
| 0.101656
| 0.14721
| 1.030334
| 0.989193
| 1.009764
| 0.994744
| 0.940487
| 0.967615
| 0.981082
| 1.011286
| 0.996184
| null | null |
SCB-49542803
|
ZDZLFJDSEKLXNO-UTSVKBTJSA-N
|
1-(4-fluorophenyl)-3-[(3r,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea
| 54,614,954
|
CCCN(C)C[C@H]1OCCCC[C@@H](C)Oc2ccc(NC(=O)Nc3ccc(F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
|
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCCCOCCCCCO2
| 586.353049
| 5.607
| 103.37
| true
| false
| false
|
BRD-K33398224
|
COCCOC(=O)N1C(=O)[C@]2([C@@H]([C@@H]3N([C@H]([C@H](OC3=O)c3ccccc3)c3ccccc3)[C@@H]2c2ccc(cc2)O)C(=O)N2CCCCCCC2)c2cc(ccc21)C#CCC(C(=O)OC)C(=O)OC
| 0.13607
| 0.159415
| 0.147743
| 0.822039
| 0.632316
| 0.727178
| 0.991454
| 0.987492
| 0.989473
| 0.986827
| 0.977482
| 0.982154
| null | null |
SCB-27568431
|
PADGQHAZEAZBPQ-IHJPKOSJSA-N
|
dimethyl 2-[3-[(3r,4s,6r,7r,8s,8as)-8-(azocane-1-carbonyl)-6-(4-hydroxyphenyl)-1'-(2-methoxyethoxycarbonyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-5'-yl]prop-2-ynyl]propanedioate
| 6,732,105
|
COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCC(C(=O)OC)C(=O)OC)ccc31)[C@H](C(=O)N1CCCCCCC1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1
|
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCCCCCC1)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1
| 911.362924
| 6.3372
| 178.52
| true
| false
| false
|
BRD-A29398120
|
CC(C)(C)c1ccc(cc1)OC[C@@H](O)CN
| 0.136277
| 0.160532
| 0.148405
| 0.96841
| 0.958042
| 0.963226
| 1.015263
| 1.006451
| 1.010857
| 0.945938
| 0.942803
| 0.944371
| null | null |
SCB-76553663
|
LPNCSYWIVAILJB-NSHDSACASA-N
|
(2s)-1-amino-3-(4-tert-butylphenoxy)propan-2-ol
| 2,049,250
|
CC(C)(C)c1ccc(OC[C@@H](O)CN)cc1
|
c1ccccc1
| 223.157229
| 1.6825
| 55.48
| true
| false
| false
|
BRD-K14920963
|
OC(=O)c1ccccc1C1=C2C=C(I)C(=O)C(=C2Oc2c(c(c(cc21)I)O)I)I
| 0.144516
| 0.158772
| 0.151644
| 0.940416
| 0.875636
| 0.908026
| 0.871636
| 0.854163
| 0.862899
| 0.987804
| 0.974945
| 0.981375
| null | null |
SCB-37996927
|
LAINPTZBIXYTIZ-UHFFFAOYSA-N
|
erythrosin(e)
| 27,873
|
O=C(O)c1ccccc1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c(O)c(I)cc12
|
O=c1ccc2c(-c3ccccc3)c3ccccc3oc-2c1
| 835.655065
| 6.387
| 87.74
| true
| false
| false
|
BRD-K05524748
|
CCCCN(CCCC)CCCOc1ccc(cc1)C(=O)c1c(oc2ccc(cc12)NS(=O)(=O)C)CCCC
| 0.151499
| 0.155284
| 0.153392
| 0.083768
| 0.068932
| 0.07635
| 0.03559
| 0.035459
| 0.035525
| 0.063914
| 0.070894
| 0.067404
| null | null |
SCB-25689071
|
ZQTNQVWKHCQYLQ-UHFFFAOYSA-N
|
dronedarone
| 208,898
|
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
|
O=C(c1ccccc1)c1coc2ccccc12
| 556.297094
| 7.049
| 88.85
| true
| false
| false
|
BRD-K02411929
|
O[C@@H]1COC[C@@H]2O[C@H](CC[C@H]2N(C1)C(=O)Nc1cccc(c1)Cl)CC(=O)NCCCN1CCOCC1
| 0.196649
| 0.115924
| 0.156286
| 0.983358
| 0.973906
| 0.978632
| 1.010351
| 1.013093
| 1.011722
| 1.115321
| 1.131819
| 1.12357
| null | null |
SCB-17847389
|
BHSMPSABVFKUGA-AFXVXQJMSA-N
|
(3s,6ar,8r,10ar)-n-(3-chlorophenyl)-3-hydroxy-8-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,658,278
|
O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)CN2C(=O)Nc2cccc(Cl)c2)O1)NCCCN1CCOCC1
|
O=C(C[C@H]1CC[C@@H]2[C@H](COCCCN2C(=O)Nc2ccccc2)O1)NCCCN1CCOCC1
| 524.240163
| 1.7098
| 112.6
| true
| false
| false
|
BRD-K00003346
|
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(ccc(c4C(=O)[C@@H]3C(=O)[C@]2(O)C(=O)[C@H](C(=O)N)C1=O)O)N(C)C
| 0.127691
| 0.185168
| 0.156429
| 0.995242
| 0.99957
| 0.997406
| 0.992644
| 0.988407
| 0.990526
| 0.957505
| 1.04155
| 0.999527
| null | null |
SCB-67731954
|
ZZZRUAITSXLWBH-NOHUXHDNSA-N
|
(2r,4s,4as,5ar,11ar,12as)-4,7-bis(dimethylamino)-10,12a-dihydroxy-1,3,11,12-tetraoxo-4,4a,5,5a,6,11a-hexahydrotetracene-2-carboxamide
| 129,396,801
|
CN(C)c1ccc(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)[C@@H](C(N)=O)C(=O)[C@@]3(O)C(=O)[C@H]1C2=O
|
O=C1CC(=O)C2C(=O)[C@H]3C(=O)c4ccccc4C[C@H]3C[C@H]2C1
| 457.1849
| -1.067
| 158.31
| true
| false
| false
|
BRD-K55974666
|
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(c1)C(F)(F)F
| 0.190444
| 0.127053
| 0.158749
| 1.070624
| 1.011936
| 1.04128
| 1.054227
| 1.052615
| 1.053421
| 0.941183
| 1.012843
| 0.977013
| null | null |
SCB-66424810
|
IQZUEXURVFCKFC-FIKGOQFSSA-N
|
1-[[(8s,9r)-6-[(2s)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
| 44,506,030
|
C[C@H]1CN([C@@H](C)CO)C(=O)CCCn2nncc2CO[C@H]1CN(C)C(=O)Nc1cccc(C(F)(F)F)c1
|
O=C1CCCn2nncc2CO[C@@H](CNC(=O)Nc2ccccc2)CCN1
| 526.251538
| 2.9853
| 112.82
| true
| false
| false
|
BRD-K36648601
|
O[C@H]1COC[C@H]2O[C@@H](CC[C@@H]2N(C1)C(=O)Nc1ccc(c(c1)Cl)Cl)CC(=O)NCc1ccc(c(c1)Cl)Cl
| 0.162966
| 0.158644
| 0.160805
| 1.031477
| 1.05834
| 1.044908
| 1.068016
| 1.06923
| 1.068623
| 0.970661
| 0.968466
| 0.969564
| null | null |
SCB-54076104
|
XYSJWOZTUWPSNJ-YHFSLCLQSA-N
|
(3r,6as,8s,10as)-n-(3,4-dichlorophenyl)-8-[2-[(3,4-dichlorophenyl)methylamino]-2-oxoethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,660,314
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)c(Cl)c2)O1)NCc1ccc(Cl)c(Cl)c1
|
O=C(C[C@@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1
| 589.070482
| 5.1479
| 100.13
| true
| false
| false
|
BRD-K40853243
|
CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(cc2C(=O)N(C[C@H]1C)[C@@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.170848
| 0.153502
| 0.162175
| 0.749319
| 0.831338
| 0.790328
| 0.958794
| 0.951481
| 0.955137
| 0.886935
| 0.945699
| 0.916317
| null | null |
SCB-56938880
|
GBZUPZRZKNXASB-DLWGQWRRSA-N
|
1-[(3s,9s,10r)-12-[(2s)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea
| 44,617,383
|
CCCN(C)C[C@H]1OCCCC[C@H](C)Oc2ccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)cc2C(=O)N([C@@H](C)CO)C[C@H]1C
|
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCCCOCCCCCO2
| 636.349855
| 6.4867
| 103.37
| true
| false
| false
|
HAEMATOMMIC ACID, ETHYL ESTER
|
CCOC(=O)c1c(C)cc(O)c(C=O)c1O
| 0.16172
| 0.1632
| 0.16246
| 0.986529
| 0.979972
| 0.983251
| 0.960989
| 1.003116
| 0.982053
| 0.916012
| 1.066478
| 0.991245
| null | 0.83173
|
SCB-10739038
|
HUXJGSHUVDWZAM-UHFFFAOYSA-N
|
ethyl hematommate
| 3,940,691
|
CCOC(=O)c1c(C)cc(O)c(C=O)c1O
|
c1ccccc1
| 224.068473
| 1.39542
| 83.83
| true
| false
| false
|
LOBARIC ACID
|
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
| 0.16097
| 0.16451
| 0.16274
| 1.013426
| 1.061839
| 1.037632
| 1.060374
| 1.044377
| 1.052375
| 1.085564
| 1.063578
| 1.074571
| null | 1.2432
|
SCB-94576117
|
JHEWMLHQNRHTQX-UHFFFAOYSA-N
|
lobaric acid
| 73,157
|
CCCCCc1c2c(cc(O)c1C(=O)O)OC(=O)c1c(cc(OC)cc1C(=O)CCCC)O2
|
O=C1Oc2ccccc2Oc2ccccc21
| 456.178418
| 5.5295
| 119.36
| true
| false
| false
|
BRD-K92883165
|
OC(=O)[C@H]1[C@H]2N([C@@H]([C@@H](OC2=O)c2ccccc2)c2ccccc2)[C@@H](c2ccc(cc2)O)[C@]11C(=O)Nc2ccc(cc21)C#CC1=CCCCC1
| 0.148333
| 0.177601
| 0.162967
| 1.009864
| 1.039794
| 1.024829
| 1.043499
| 1.036313
| 1.039906
| 1.09047
| 1.059104
| 1.074787
| null | null |
SCB-35575894
|
HWNMKIXLNOJWDK-FIZCLYLKSA-N
|
(3s,3's,4'r,6's,8'r,8'ar)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-(4-hydroxyphenyl)-1',2-dioxo-3',4'-diphenylspiro[1h-indole-3,7'-4,6,8,8a-tetrahydro-3h-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
| 6,729,000
|
O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)O)[C@H]12
|
O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H]1C[C@@]1(C(=O)Nc3ccc(C#CC4=CCCCC4)cc31)[C@@H]2c1ccccc1
| 650.241687
| 6.5997
| 116.17
| true
| false
| false
|
BRD-K99069884
|
COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(cc2)Cl)O1
| 0.153244
| 0.172918
| 0.163081
| 0.945156
| 0.93038
| 0.937768
| 1.002315
| 1.006241
| 1.004278
| 0.950409
| 1.000006
| 0.975208
| null | null |
SCB-10586946
|
HVUATDLDOVDXQF-PIATZUFCSA-N
|
(3r,6as,8r,10as)-n-(4-chlorophenyl)-3-hydroxy-8-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocine-1-carboxamide
| 54,659,892
|
COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2C(=O)Nc2ccccc2)O1)NCc1ccccc1
| 517.197963
| 3.1963
| 109.36
| true
| false
| false
|
BRD-K98571029
|
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(c2O[C@@H]1CN(C)CC1CCCCC1)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.162843
| 0.166635
| 0.164739
| 0.08169
| 0.07733
| 0.07951
| 0.704064
| 0.670543
| 0.687303
| 0.124435
| 0.082851
| 0.103643
| null | null |
SCB-10420839
|
IVGISJLMDFIDFY-LGVUCKNBSA-N
|
1-[(2s,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]-3-[4-(trifluoromethyl)phenyl]urea
| 44,497,994
|
C[C@@H]1CN([C@H](C)CO)C(=O)c2cccc(NC(=O)Nc3ccc(C(F)(F)F)cc3)c2O[C@@H]1CN(C)CC1CCCCC1
|
O=C(Nc1ccccc1)Nc1cccc2c1O[C@H](CNCC1CCCCC1)CCNC2=O
| 590.30799
| 6.0816
| 94.14
| true
| false
| false
|
BRD-K87024524
|
NNCCc1ccccc1
| 0.143105
| 0.187431
| 0.165268
| 1.025301
| 1.01997
| 1.022636
| 0.983866
| 0.981369
| 0.982617
| 1.01663
| 1.001044
| 1.008837
| null | null |
SCB-70882109
|
RMUCZJUITONUFY-UHFFFAOYSA-N
|
phenelzine
| 3,675
|
NNCCc1ccccc1
|
c1ccccc1
| 136.100048
| 0.6924
| 38.05
| true
| false
| false
|
BRD-K50777342
|
C[C@@H]1CN([C@@H](C)CO)C(=O)c2cccc(c2O[C@H]1CN(C)C(=O)Nc1ccc(cc1)F)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.179108
| 0.152555
| 0.165831
| 0.913131
| 0.922294
| 0.917712
| 0.88739
| 0.917383
| 0.902386
| 0.901912
| 0.902321
| 0.902117
| null | null |
SCB-23108939
|
WPBPFKXXTRHSGN-MVYHEMRASA-N
|
3-(4-fluorophenyl)-1-[[(2r,3r)-5-[(2s)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-3,4-dihydro-2h-1,5-benzoxazocin-2-yl]methyl]-1-methylurea
| 44,483,742
|
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)Nc1ccc(F)cc1
|
O=C(NC[C@H]1CCNC(=O)c2cccc(NC(=O)Nc3ccccc3)c2O1)Nc1ccccc1
| 631.241782
| 5.8725
| 123.24
| true
| false
| false
|
BRD-K99566976
|
COc1ccc(cc1)CN(C)C[C@@H]1Oc2ccc(cc2C(=O)N(C[C@@H]1C)[C@H](C)CO)NC(=O)Nc1ccc(cc1)C(F)(F)F
| 0.177005
| 0.154692
| 0.165848
| 0.152978
| 0.150019
| 0.151499
| 0.152823
| 0.267966
| 0.210395
| 0.676254
| 0.821117
| 0.748685
| null | null |
SCB-10669208
|
BGFIWKNBNGKVCA-FONBTEPMSA-N
|
1-[(2r,3s)-5-[(2r)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-3,4-dihydro-2h-1,5-benzoxazocin-8-yl]-3-[4-(trifluoromethyl)phenyl]urea
| 44,485,999
|
COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)cc3C(=O)N([C@H](C)CO)C[C@@H]2C)cc1
|
O=C(Nc1ccccc1)Nc1ccc2c(c1)C(=O)NCC[C@H](CNCc1ccccc1)O2
| 614.271605
| 5.7101
| 103.37
| true
| false
| false
|
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