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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
|
BRD-K98739460
| 0.713265
| 0.747304
| 0.730285
|
SCB-11259302
|
JQAMUOLHJPIMRA-RLSLOFABSA-N
|
(2s)-2-[(4s,5r)-5-[[(2-fluorophenyl)methyl-methylamino]methyl]-8-(3-methoxyprop-1-ynyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-2-yl]propan-1-ol
| 54,623,765
|
COCC#Cc1ccc2c(c1)O[C@@H](CN(C)Cc1ccccc1F)[C@@H](C)CN([C@@H](C)CO)S2(=O)=O
|
O=S1(=O)NCC[C@H](CNCc2ccccc2)Oc2ccccc21
| 504.209421
| 2.7242
| 79.31
| true
| false
| false
|
COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1
|
BRD-K98822773
| 0.717547
| 0.77028
| 0.743914
|
SCB-52596742
|
DHMQYPSHYIMNHO-WAVBEMQXSA-N
|
(3r,3'r,4's,5'r)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
| 23,748,680
|
COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCC5=O)c4)c4ccccc43)[C@H]2C)cc1
|
O=C1CCCCN1c1cccc(CN2C(=O)[C@@]3(C[C@H]([SiH2]c4ccccc4)CO3)c3ccccc32)c1
| 598.286299
| 5.3573
| 79.31
| true
| false
| false
|
O=C(NCCO)c1cc2ccccc2oc1=O
|
BRD-K98826935
| 0.946687
| 0.870315
| 0.908501
|
SCB-35388968
|
DZKPKLXVZWPXPT-UHFFFAOYSA-N
|
n-(2-hydroxyethyl)-2-oxo-2h-chromene-3-carboxamide
| 1,712,396
|
O=C(NCCO)c1cc2ccccc2oc1=O
|
O=c1ccc2ccccc2o1
| 233.068808
| 0.5151
| 79.54
| true
| false
| false
|
NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1
|
BRD-K98866279
| 1.017147
| 0.961555
| 0.989351
|
SCB-56606224
|
QPFUQHRKAPXHIZ-MXWKQRLJSA-N
|
n-[(2r,3r,6r)-6-(2-aminoethyl)-2-(hydroxymethyl)oxan-3-yl]cyclopropanecarboxamide
| 60,187,868
|
NCC[C@H]1CC[C@@H](NC(=O)C2CC2)[C@H](CO)O1
|
O=C(N[C@@H]1CCCOC1)C1CC1
| 242.163043
| -0.2301
| 84.58
| true
| false
| false
|
Cc1ccc(S(=O)(=O)NCCOc2nc(N(C)C)nc(N3CCOCC3)n2)cc1
|
BRD-K98867965
| 0.989007
| 1.080641
| 1.034824
|
SCB-88842497
|
HBTTXQDWQAOELO-UHFFFAOYSA-N
|
n-(2-{[4-(dimethylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}ethyl)-4-methylbenzenesulfonamide
| 2,202,556
|
Cc1ccc(S(=O)(=O)NCCOc2nc(N(C)C)nc(N3CCOCC3)n2)cc1
|
O=S(=O)(NCCOc1ncnc(N2CCOCC2)n1)c1ccccc1
| 422.173624
| 0.43992
| 109.78
| true
| false
| false
|
NCc1nncn1-c1ccccc1
|
BRD-K98885262
| 1.036689
| 1.014878
| 1.025783
|
SCB-11360709
|
CTECDWWQYWVAQO-UHFFFAOYSA-N
|
(4-phenyl-4h-1,2,4-triazol-3-yl)methanamine
| 24,701,192
|
NCc1nncn1-c1ccccc1
|
c1ccc(-n2cnnc2)cc1
| 174.090546
| 0.726
| 56.73
| true
| false
| false
|
COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1
|
BRD-K98891192
| 0.844444
| 0.956177
| 0.900311
|
SCB-19953856
|
LVFBFIQAQUGEAN-AWVRMFGXSA-N
|
n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-8-[2-(3-methoxyphenyl)ethynyl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-morpholin-4-ylacetamide
| 54,629,897
|
COc1cccc(C#Cc2ccc3c(c2)O[C@H](CN(C)C(=O)CN2CCOCC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1
|
O=C(CN1CCOCC1)NC[C@@H]1CCNS(=O)(=O)c2ccc(C#Cc3ccccc3)cc2O1
| 585.250872
| 1.6542
| 108.85
| true
| false
| false
|
CC(=O)O[C@H]1C[C@](C)(O)C2=C[C@@H](O)[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@H]12
|
BRD-K98891567
| 1.058115
| 1.090154
| 1.074135
|
SCB-53620345
|
KGGKPXJSOGJLKI-JFURUWDJSA-N
|
[(3s,3ar,4s,6s,8r,9s,9as,9bs)-6,8,9-trihydroxy-3,6,9-trimethyl-2-oxo-3a,4,5,8,9a,9b-hexahydro-3h-azuleno[4,5-b]furan-4-yl] acetate
| 24,011,666
|
CC(=O)O[C@H]1C[C@](C)(O)C2=C[C@@H](O)[C@@](C)(O)[C@@H]2[C@H]2OC(=O)[C@@H](C)[C@@H]21
|
O=C1C[C@@H]2CCCC3=CCC[C@@H]3[C@H]2O1
| 340.152203
| -0.0814
| 113.29
| true
| false
| false
|
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
BRD-K98905490
| 1.028899
| 0.951379
| 0.990139
|
SCB-65841106
|
SWUULBNFSLTSOO-FHAGJXEFSA-N
|
3-fluoro-n-[[(4r,5r)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(3-methylbut-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylbenzamide
| 54,623,996
|
CC(C)C#Cc1ccc2c(c1)O[C@@H](CN(C)C(=O)c1cccc(F)c1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccccc2O1)c1ccccc1
| 516.209421
| 3.374
| 87.15
| true
| false
| false
|
O=C(Nc1cccnc1)c1nc2ncccn2n1
|
BRD-K98950960
| 0.87241
| 0.944635
| 0.908523
|
SCB-10646254
|
YAGWOOSFUBIZFE-UHFFFAOYSA-N
|
n-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
| 821,882
|
O=C(Nc1cccnc1)c1nc2ncccn2n1
|
O=C(Nc1cccnc1)c1nc2ncccn2n1
| 240.075959
| 0.7716
| 85.07
| 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-K98953346
| 0.958407
| 0.982617
| 0.970512
|
SCB-32213095
|
HYQDYNVKVXEYDN-CKJXQJPGSA-N
|
1-[[(4s,5s)-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
| 54,619,739
|
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
|
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1
|
BRD-K98994741
| 1.092555
| 1.085447
| 1.089001
|
SCB-10970414
|
YNHDBOHQSNMXEZ-IPVFLDMMSA-N
|
n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-(2-pyridin-4-ylethynyl)-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylpyridine-4-carboxamide
| 54,629,831
|
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O[C@@H]1CN(C)C(=O)c1ccncc1
|
O=C(NC[C@@H]1CCNS(=O)(=O)c2ccc(C#Cc3ccncc3)cc2O1)c1ccncc1
| 534.193691
| 2.4172
| 112.93
| true
| false
| false
|
CCC(=O)Nc1nn2c(C)nnc2s1
|
BRD-K99023700
| 0.957534
| 0.889729
| 0.923632
|
SCB-39680558
|
BWKLNKZFETYTPC-UHFFFAOYSA-N
|
n-{3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}propanamide
| 6,625,529
|
CCC(=O)Nc1nn2c(C)nnc2s1
|
c1nn2cnnc2s1
| 211.052781
| 0.84272
| 72.18
| true
| false
| false
|
Cn1cnc2c(C(F)(F)F)nc(N)nc21
|
BRD-K99024725
| 0.935464
| 0.911782
| 0.923623
|
SCB-62798674
|
ULPNHMMJISXCBK-UHFFFAOYSA-N
|
9-methyl-6-(trifluoromethyl)-9h-purin-2-amine
| 249,119
|
Cn1cnc2c(C(F)(F)F)nc(N)nc21
|
c1ncc2nc[nH]c2n1
| 217.05753
| 0.9643
| 69.62
| true
| false
| false
|
O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1
|
BRD-K99063460
| 1.22907
| 1.076316
| 1.152693
|
SCB-15668710
|
BXZVVICBKDXVGW-NKWVEPMBSA-N
|
didanosine
| 135,398,739
|
O=c1nc[nH]c2c1ncn2[C@H]1CC[C@@H](CO)O1
|
O=c1nc[nH]c2c1ncn2[C@H]1CCCO1
| 236.09094
| -0.2105
| 93.03
| true
| false
| false
|
CC(C)(N)c1ccc(F)cc1
|
BRD-K99065924
| 1.217995
| 1.167768
| 1.192882
|
SCB-41388485
|
NYFSRXOWJXAHOO-UHFFFAOYSA-N
|
1-(4-fluorophenyl)-1-methylethylamine
| 13,025,665
|
CC(C)(N)c1ccc(F)cc1
|
c1ccccc1
| 153.095378
| 2.0195
| 26.02
| true
| false
| false
|
COc1ccccc1CNC(=O)C[C@H]1CC[C@H]2[C@@H](COC[C@H](O)CN2C(=O)Nc2ccc(Cl)cc2)O1
|
BRD-K99069884
| 1.03383
| 0.993314
| 1.013572
|
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
|
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1
|
BRD-K99085234
| 1.093369
| 1.230055
| 1.161712
|
SCB-85181554
|
SQOMVNYVTKQJPF-RRQZXNHTSA-N
|
n-[[(4r,5r)-8-(4-fluorophenyl)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methyloxane-4-carboxamide
| 54,621,363
|
C[C@@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2O[C@H]1CN(C)C(=O)C1CCOCC1
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(-c3ccccc3)cc2O1)C1CCOCC1
| 534.219986
| 3.1463
| 96.38
| true
| false
| false
|
NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3cccc(OCCO)c3)N2C1=O
|
BRD-K99106311
| 1.05464
| 1.311427
| 1.183033
|
SCB-10627470
|
BETJMCXSDUKCRZ-UEQSERJNSA-N
|
(3s,6s,7r,8ar)-3-(4-aminobutyl)-n-[(4-fluorophenyl)methyl]-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
| 24,086,268
|
NCCCC[C@@H]1NC(=O)[C@H]2C[C@@H](C(=O)NCc3ccc(F)cc3)[C@@H](c3cccc(OCCO)c3)N2C1=O
|
O=C1NCC(=O)N2[C@@H]1C[C@@H](C(=O)NCc1ccccc1)[C@H]2c1ccccc1
| 512.243498
| 1.3988
| 133.99
| true
| false
| false
|
COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C
|
BRD-K99117621
| 1.099949
| 1.262207
| 1.181078
|
SCB-37687048
|
DDPBRDUFSUHSTO-UHFFFAOYSA-N
|
7-{2-[(2-methoxyethyl)amino]ethyl}-3-methyl-3,7-dihydro-1h-purine-2,6-dione
| 2,962,715
|
COCCNCCn1cnc2c1c(=O)[nH]c(=O)n2C
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
| 267.133139
| -1.3407
| 93.94
| true
| false
| false
|
O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1
|
BRD-K99124961
| 0.884113
| 0.82629
| 0.855202
|
SCB-66877779
|
DIJDXEWYCGKGMN-QLBJFCOMSA-N
|
n-[(2s,3r,6s)-6-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-3-yl]-4-fluorobenzenesulfonamide
| 54,643,647
|
O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccc(F)cc2)[C@@H](CO)O1)N1CCC(Cc2ccccc2)CC1
|
O=C(C[C@H]1C=C[C@@H](NS(=O)(=O)c2ccccc2)CO1)N1CCC(Cc2ccccc2)CC1
| 502.193771
| 2.6599
| 95.94
| true
| false
| false
|
N#CNC1=NCN(CCN2CCOCC2)CN1
|
BRD-K99257160
| 0.953877
| 1.025535
| 0.989706
|
SCB-52075175
|
WLUNUDKQTVHRPW-UHFFFAOYSA-N
|
{5-[2-(morpholin-4-yl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}cyanamide
| 944,328
|
N#CNC1=NCN(CCN2CCOCC2)CN1
|
C1=NCN(CCN2CCOCC2)CN1
| 238.154209
| -1.43452
| 75.92
| true
| false
| false
|
NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1cccc(OCCO)c1
|
BRD-K99278459
| 1.031417
| 1.189955
| 1.110686
|
SCB-34402041
|
QYLYKXCZFYXURH-ZFFYZDHPSA-N
|
(3s,6s,7r,8ar)-n-(5-aminopentyl)-3-benzyl-6-[3-(2-hydroxyethoxy)phenyl]-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-7-carboxamide
| 23,777,573
|
NCCCCCNC(=O)[C@@H]1C[C@@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2[C@@H]1c1cccc(OCCO)c1
|
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@@H]1CC[C@H]2c1ccccc1
| 508.26857
| 1.3022
| 133.99
| true
| false
| false
|
O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1
|
BRD-K99287425
| 1.037701
| 1.087252
| 1.062477
|
SCB-10392462
|
QCRYBGLYELGCSF-LNFKQOIKSA-N
| null | null |
O=C(N/N=C/[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1ccccn1
|
c1ccncc1
| 299.111735
| -2.7669
| 155.5
| true
| false
| false
|
COC[C@H]1CNN1C(=O)C1CCCC1
|
BRD-K99297414
| 0.996638
| 1.086799
| 1.041718
|
SCB-86779563
|
NPXDKURCLHQCGN-SECBINFHSA-N
| null | null |
COC[C@H]1CNN1C(=O)C1CCCC1
|
O=C(C1CCCC1)N1CCN1
| 198.136828
| 0.5384
| 41.57
| true
| false
| false
|
COc1ccccc1N1C(N)=NC(N)=NC1(C)C
|
BRD-K99308106
| 0.924513
| 0.895052
| 0.909782
|
SCB-82555822
|
RUOLLCCIBLTUCB-UHFFFAOYSA-N
|
1-(2-methoxyphenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
| 293,760
|
COc1ccccc1N1C(N)=NC(N)=NC1(C)C
|
C1=NC=NCN1c1ccccc1
| 247.14331
| 0.8807
| 89.23
| 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-K99322848
| 0.654778
| 1.200635
| 0.927707
|
SCB-55127707
|
QDBHDTVABPFXGM-PRTQVNTJSA-N
|
2-[(3r,6ar,8r,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
| 60,194,017
|
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
|
CCCNC(=O)C[C@@H]1CC[C@@H]2[C@H](COC[C@H](O)CN2S(=O)(=O)c2ccc(Oc3ccccc3)cc2)O1
|
BRD-K99379752
| 0.878025
| 1.076491
| 0.977258
|
SCB-74066173
|
BZZKIJKKRUDYQM-CLLDRWBHSA-N
|
2-[(3r,6ar,8s,10ar)-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-propylacetamide
| 54,658,695
|
CCCNC(=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
| 518.208672
| 2.6932
| 114.4
| true
| false
| false
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1
|
BRD-K99398725
| 0.831487
| 0.968236
| 0.899861
|
SCB-11118613
|
CTCPSWIUXSZTMR-ZSYWTGECSA-N
|
2-[(3s,6as,8r,10as)-3-hydroxy-1-(pyridine-4-carbonyl)-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-cyclobutylacetamide
| 54,658,429
|
O=C(C[C@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2C(=O)c2ccncc2)O1)NC1CCC1
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2C(=O)c2ccncc2)O1)NC1CCC1
| 403.210721
| 0.8899
| 100.99
| true
| false
| false
|
Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1
|
BRD-K99427789
| 1.099309
| 1.047324
| 1.073317
|
SCB-42222571
|
VADHBDOSNPIBTA-LNRXMEIDSA-N
|
2-[(3s,6as,8r,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-(2,3-dihydro-1h-inden-2-yl)acetamide
| 54,658,266
|
Cn1cnc(S(=O)(=O)N2C[C@H](O)COC[C@H]3O[C@@H](CC(=O)NC4Cc5ccccc5C4)CC[C@@H]32)c1
|
O=C(C[C@H]1CC[C@H]2[C@@H](COCCCN2S(=O)(=O)c2c[nH]cn2)O1)NC1Cc2ccccc2C1
| 504.204256
| 0.3918
| 122.99
| true
| false
| false
|
COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO
|
BRD-K99451877
| 1.078229
| 0.971862
| 1.025045
|
SCB-40182614
|
DERJRVSXNCESRO-OUNWZEBKSA-N
|
2-methoxyethyl (3r,4s,6r,7r,8s,8as)-8-(6,7-dimethoxy-3,4-dihydro-1h-isoquinoline-2-carbonyl)-5'-(4-hydroxybut-1-ynyl)-6-[2-(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
| 6,731,781
|
COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCCO)ccc31)[C@H](C(=O)N1CCc3cc(OC)c(OC)cc3C1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO
|
O=C1O[C@H](c2ccccc2)[C@H](c2ccccc2)N2[C@H]1[C@@H](C(=O)N1CCc3ccccc3C1)[C@]1(C(=O)Nc3ccccc31)[C@H]2c1ccccc1
| 935.362924
| 5.8422
| 173.84
| true
| false
| false
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1
|
BRD-K99455613
| 1.016821
| 1.086828
| 1.051824
|
SCB-45401471
|
OPJMBNVAUHUOES-XUVXKRRUSA-N
|
glytoucan:g21419wx
| 54,640,452
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)[C@@H](CO)O1)NCCc1ccncc1
|
O=C(C[C@@H]1C=C[C@@H](NC(=O)Cc2ccccn2)CO1)NCCc1ccncc1
| 410.195405
| 0.5688
| 113.44
| true
| false
| false
|
N#Cc1cnc2c(C(N)=O)cnn2c1N
|
BRD-K99471787
| 1.041072
| 1.043903
| 1.042488
|
SCB-59307213
|
USNHLAKYMPSYBR-UHFFFAOYSA-N
|
7-amino-6-cyano-8-hydropyrazolo[1,5-a]pyrimidine-3-carboxamide
| 721,645
|
N#Cc1cnc2c(C(N)=O)cnn2c1N
|
c1cnc2ccnn2c1
| 202.060309
| -0.71792
| 123.09
| true
| false
| false
|
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O[C@H]1CN(C)C(=O)c1cnccn1
|
BRD-K99474604
| 0.688988
| 0.798358
| 0.743673
|
SCB-16073346
|
IVUSNLXISHLOEW-UZINWLIJSA-N
|
n-[[(4s,5r)-8-(3-cyclopentylprop-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-methylpyrazine-2-carboxamide
| 54,627,488
|
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)c2cnccn2)Oc2cc(C#CCC3CCCC3)ccc2S1(=O)=O
|
O=C(NC[C@H]1CCNS(=O)(=O)c2ccc(C#CCC3CCCC3)cc2O1)c1cnccn1
| 540.240641
| 2.9492
| 112.93
| true
| false
| false
|
COc1ccc(C2(CN)CCCC2)cc1
|
BRD-K99495611
| 1.042625
| 1.016796
| 1.029711
|
SCB-65461942
|
WSNHLIUOCLAAMP-UHFFFAOYSA-N
|
1-[1-(4-methoxyphenyl)cyclopentyl]methanamine
| 745,023
|
COc1ccc(C2(CN)CCCC2)cc1
|
c1ccc(C2CCCC2)cc1
| 205.146664
| 2.4657
| 35.25
| true
| false
| false
|
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCCCN1CCOCC1
|
BRD-K99499260
| 1.113075
| 1.331934
| 1.222505
|
SCB-68794692
|
NKCHGUWBEWYPSZ-LVCYWYKZSA-N
|
2-[(2s,3s,6s)-3-(1,3-benzodioxol-5-ylcarbamoylamino)-2-(hydroxymethyl)-3,6-dihydro-2h-pyran-6-yl]-n-(3-morpholin-4-ylpropyl)acetamide
| 54,641,469
|
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)[C@@H](CO)O1)NCCCN1CCOCC1
|
O=C(C[C@H]1C=C[C@H](NC(=O)Nc2ccc3c(c2)OCO3)CO1)NCCCN1CCOCC1
| 476.227099
| 0.4499
| 130.62
| true
| false
| false
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1
|
BRD-K99500512
| 1.12039
| 0.937002
| 1.028696
|
SCB-87663894
|
AUPYYQGPGZPJFB-IUKKYPGJSA-N
|
3-cyclopentyl-1-[[(4s,5s)-2-[(2s)-1-hydroxypropan-2-yl]-4-methyl-1,1-dioxo-8-pyrimidin-5-yl-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-1-methylurea
| 54,625,586
|
C[C@H]1CN([C@@H](C)CO)S(=O)(=O)c2ccc(-c3cncnc3)cc2O[C@@H]1CN(C)C(=O)NC1CCCC1
|
O=C(NC[C@@H]1CCNS(=O)(=O)c2ccc(-c3cncnc3)cc2O1)NC1CCCC1
| 517.23589
| 2.4962
| 124.96
| true
| false
| false
|
C[C@H]1CN([C@H](C)CO)S(=O)(=O)c2ccc(C#CCN(C)C)cc2O[C@H]1CN(C)C(=O)CN(C)C
|
BRD-K99508742
| 1.076095
| 1.242104
| 1.159099
|
SCB-97889955
|
ZBRRJWAORMEAIG-JQVVWYNYSA-N
|
2-(dimethylamino)-n-[[(4s,5r)-8-[3-(dimethylamino)prop-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
| 54,629,448
|
C[C@H](CO)N1C[C@H](C)[C@H](CN(C)C(=O)CN(C)C)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O
|
O=S1(=O)NCCCOc2ccccc21
| 494.256291
| 0.3883
| 93.63
| true
| false
| false
|
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
BRD-K99514625
| 0.931087
| 1.061744
| 0.996416
|
SCB-18871538
|
ALBVOUUIQWHTKA-YOSAUDMPSA-N
|
n-[[(4r,5s)-2-[(2r)-1-hydroxypropan-2-yl]-4-methyl-8-(4-methylpent-1-ynyl)-1,1-dioxo-4,5-dihydro-3h-6,1$l^{6},2-benzoxathiazocin-5-yl]methyl]-n-methyl-2-pyrazinecarboxamide
| 54,618,278
|
CC(C)CC#Cc1ccc2c(c1)O[C@H](CN(C)C(=O)c1cnccn1)[C@H](C)CN([C@H](C)CO)S2(=O)=O
|
O=C(NC[C@@H]1CCNS(=O)(=O)c2ccccc2O1)c1cnccn1
| 514.224991
| 2.415
| 112.93
| true
| false
| false
|
Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1
|
BRD-K99531146
| 0.942097
| 1.262072
| 1.102085
|
SCB-48833511
|
VADHBDOSNPIBTA-MBDNFAEBSA-N
|
2-[(3r,6ar,8s,10ar)-3-hydroxy-1-(1-methylimidazol-4-yl)sulfonyl-3,4,6,6a,8,9,10,10a-octahydro-2h-pyrano[2,3-c][1,5]oxazocin-8-yl]-n-(2,3-dihydro-1h-inden-2-yl)acetamide
| 54,658,269
|
Cn1cnc(S(=O)(=O)N2C[C@@H](O)COC[C@@H]3O[C@H](CC(=O)NC4Cc5ccccc5C4)CC[C@H]32)c1
|
O=C(C[C@@H]1CC[C@@H]2[C@H](COCCCN2S(=O)(=O)c2c[nH]cn2)O1)NC1Cc2ccccc2C1
| 504.204256
| 0.3918
| 122.99
| true
| false
| false
|
NC(=S)Nc1ccc(S(N)(=O)=O)cc1
|
BRD-K99533546
| 1.072137
| 1.234975
| 1.153556
|
SCB-27565067
|
OGAAVFJBPHTLNL-UHFFFAOYSA-N
|
(4-sulfamoylphenyl)thiourea
| 716,519
|
NC(=S)Nc1ccc(S(N)(=O)=O)cc1
|
c1ccccc1
| 231.013619
| -0.0105
| 98.21
| true
| false
| false
|
CCCNC(=O)N1C[C@@H](O)COC[C@@H]2O[C@H](CC(=O)NCCCN3CCOCC3)CC[C@H]21
|
BRD-K99537844
| 0.949091
| 0.934465
| 0.941778
|
SCB-21935215
|
ZRBZCINSHPMATE-WCIQWLHISA-N
|
(3r,6ar,8s,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
| 54,658,379
|
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
|
CC(C)(C)c1cc(C(=O)NN)no1
|
BRD-K99563136
| 1.266075
| 1.174747
| 1.220411
|
SCB-48715481
|
FLZYTJCMZUHHGM-UHFFFAOYSA-N
|
5-(tert-butyl)isoxazole-3-carbohydrazide
| 2,744,588
|
CC(C)(C)c1cc(C(=O)NN)no1
|
c1cnoc1
| 183.100777
| 0.5756
| 81.15
| true
| false
| false
|
Nc1nc(=O)[nH]cc1Br
|
BRD-K99569134
| 0.858036
| 0.94845
| 0.903243
|
SCB-99403926
|
QFVKLKDEXOWFSL-UHFFFAOYSA-N
|
5-bromocytosine
| 75,233
|
Nc1nc(=O)[nH]cc1Br
|
O=c1nccc[nH]1
| 188.953774
| 0.1146
| 71.77
| true
| false
| false
|
C=c1cc(C)ccc1=C1NN=C(N)O1
|
BRD-K99574317
| 1.004553
| 1.013676
| 1.009114
|
SCB-10201544
|
VNIXUANFYFMQLS-UHFFFAOYSA-N
| null | null |
C=c1cc(C)ccc1=C1NN=C(N)O1
|
C=c1ccccc1=C1NN=CO1
| 189.090212
| -0.67948
| 59.64
| true
| false
| false
|
O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
BRD-K99613021
| 0.910818
| 0.741894
| 0.826356
|
SCB-57759246
|
GIWHWNDUWUJQHN-RBISFHTESA-N
|
((2r,4r)-4-(benzo[d][1,3]dioxol-5-yl)-2-(4-hydroxybutoxy)-3,4-dihydro-2h-pyran-6-yl)(4-(benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)methanone
| 6,669,597
|
O=C(C1=C[C@H](c2ccc3c(c2)OCO3)C[C@H](OCCCCO)O1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
|
O=C(C1=C[C@H](c2ccc3c(c2)OCO3)CCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
| 538.231516
| 2.9914
| 99.16
| true
| false
| false
|
C[C@@H]1ON(c2ccc(C(=O)OC(C)(C)C)cc2)[C@H](c2ccc(O)cc2)[C@H]1C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
|
BRD-K99658691
| 0.87222
| 0.998298
| 0.935259
|
SCB-10776189
|
KKZSLUMDKFIUDM-OLVGDHEJSA-N
|
tert-butyl 4-[(3s,4r,5s)-4-[(4r)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]-3-(4-hydroxyphenyl)-5-methyl-1,2-oxazolidin-2-yl]benzoate
| 23,777,146
|
C[C@@H]1ON(c2ccc(C(=O)OC(C)(C)C)cc2)[C@H](c2ccc(O)cc2)[C@H]1C(=O)N1C(=O)OC[C@H]1Cc1ccccc1
|
O=C1OC[C@@H](Cc2ccccc2)N1C(=O)[C@H]1CON(c2ccccc2)[C@@H]1c1ccccc1
| 558.236601
| 5.4352
| 105.61
| true
| false
| false
|
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
|
BRD-K99679910
| 0.901698
| 0.977958
| 0.939828
|
SCB-21058558
|
LEVWYRKDKASIDU-IMJSIDKUSA-N
|
l-cystine zwitterion
| 6,992,103
|
N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
| null | 240.023849
| -0.8084
| 126.64
| true
| false
| false
|
Cc1ccc(NC2C(=O)NC(=O)N2N)cc1
|
BRD-K99733537
| 0.887111
| 0.863041
| 0.875076
|
SCB-11115647
|
YYOPIKQKZWEABM-UHFFFAOYSA-N
| null | null |
Cc1ccc(NC2C(=O)NC(=O)N2N)cc1
|
O=C1NC(=O)C(Nc2ccccc2)N1
| 220.096026
| 0.15852
| 87.46
| true
| false
| false
|
COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1
|
BRD-K99784412
| 1.135372
| 0.807428
| 0.9714
|
SCB-44986123
|
FJZUCMKBRYHZQO-UHFFFAOYSA-N
|
n-[2-(4-methoxyphenyl)ethyl]-1,3-dimethyl-2,4-dioxopyrimidine-5-sulfonamide
| 7,196,387
|
COc1ccc(CCNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1
|
O=c1[nH]cc(S(=O)(=O)NCCc2ccccc2)c(=O)[nH]1
| 353.104542
| -0.3864
| 99.4
| true
| false
| false
|
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2
|
BRD-K99785919
| 1.053667
| 1.027393
| 1.04053
|
SCB-10436862
|
YLZXNIXKCHRFQK-GXLIZGDTSA-N
|
glytoucan:g82569ff
| 54,645,964
|
COCC(=O)Nc1ccc2c(c1)[C@H]1C[C@H](CC(=O)N3CCOCC3)O[C@@H](CO)[C@H]1O2
|
O=C(C[C@H]1C[C@@H]2c3ccccc3O[C@@H]2CO1)N1CCOCC1
| 420.189651
| 0.5148
| 106.56
| true
| false
| false
|
COC(=O)C[C@H]1CC[C@@H](N)[C@H](CO)O1
|
BRD-K99809487
| 0.908967
| 0.930217
| 0.919592
|
SCB-54981971
|
OCLDGUCQSRMFDC-PRJMDXOYSA-N
|
glytoucan:g02749zh
| 54,638,628
|
COC(=O)C[C@H]1CC[C@@H](N)[C@H](CO)O1
|
C1CCOCC1
| 203.115758
| -0.5833
| 81.78
| true
| false
| false
|
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1
|
BRD-K99815446
| 0.865201
| 0.754363
| 0.809782
|
SCB-33415660
|
BHTYXYRTADOCRI-NXMSCROESA-N
|
n-[[(4r,5s)-2-[(2s)-1-hydroxypropan-2-yl]-8-(3-methoxyphenyl)-4-methyl-1,1-dioxo-4,5-dihydro-3h-6,1lambda6,2-benzoxathiazocin-5-yl]methyl]-n-methylcyclopropanecarboxamide
| 54,628,476
|
COc1cccc(-c2ccc3c(c2)O[C@H](CN(C)C(=O)C2CC2)[C@H](C)CN([C@@H](C)CO)S3(=O)=O)c1
|
O=C(NC[C@@H]1CCNS(=O)(=O)c2ccc(-c3ccccc3)cc2O1)C1CC1
| 502.213758
| 2.9992
| 96.38
| true
| false
| false
|
CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO
|
BRD-K99939085
| 1.047687
| 1.009624
| 1.028655
|
SCB-89156738
|
HAYHGVRNUREYAI-IXDOHACOSA-N
|
glytoucan:g88580gt
| 54,639,992
|
CN(C)CC(=O)N[C@H]1C=C[C@H](CC(=O)NCCN2CCCCC2)O[C@@H]1CO
|
O=C(C[C@H]1C=CCCO1)NCCN1CCCCC1
| 382.258006
| -0.6591
| 94.14
| true
| false
| false
|
CCSc1nnc2c(=O)[nH]c(=O)[nH]c2n1
|
BRD-K99991405
| 0.872652
| 0.899185
| 0.885919
|
SCB-20330771
|
WXWKJZYWQWDKEB-UHFFFAOYSA-N
|
3-ethylsulfanyl-5h-pyrimido(4,5-e)(1,2,4)triazine-6,8-dione
| 6,407,171
|
CCSc1nnc2c(=O)[nH]c(=O)[nH]c2n1
|
O=c1[nH]c(=O)c2nncnc2[nH]1
| 225.032045
| -0.4866
| 104.39
| true
| false
| false
|
O=C1[C@@H]2SC[C@@H](O)[C@@H]2C(=O)N1c1ccccc1
|
BRD-M02926788
| 0.798956
| 0.946537
| 0.872747
|
SCB-90293389
|
GYZCJJFXCXTRCR-KXUCPTDWSA-N
| null | null |
O=C1[C@H]2[C@H](O)CS[C@H]2C(=O)N1c1ccccc1
|
O=C1[C@H]2CCS[C@H]2C(=O)N1c1ccccc1
| 249.045964
| 0.6523
| 57.61
| true
| false
| false
|
COC(=O)[C@@H]1C[C@H](C#N)N[C@@H]1c1ccco1
|
BRD-M03562902
| 0.972923
| 1.024294
| 0.998609
|
SCB-68494253
|
OVMJYSOVACUMEE-MRTMQBJTSA-N
| null | null |
COC(=O)[C@@H]1C[C@H](C#N)N[C@@H]1c1ccco1
|
c1coc([C@@H]2CCCN2)c1
| 220.084792
| 0.99538
| 75.26
| true
| false
| false
|
O=C(O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3
|
BRD-M03906762
| 1.094325
| 1.294358
| 1.194341
|
SCB-28828588
|
SLJAGZPZSUTGAR-RIMKSPTPSA-N
| null | null |
O=C(O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3
|
O=C1C2C[C@H]3C=C[C@]2(CN1C1CC1)O3
| 235.084458
| 0.0154
| 66.84
| true
| false
| false
|
CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C/c1ccc[nH]1)CO2.CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C\c1ccc[nH]1)CO2
|
BRD-M06219722
| 1.01717
| 1.165152
| 1.091161
|
SCB-11563170
|
NSTCKTKFYWOPKH-QSZVZPBDSA-N
| null | null |
CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C/c1ccc[nH]1)CO2.CC(C)(C)c1ccc2c(c1)O[C@H](C(=O)N/N=C\c1ccc[nH]1)CO2
|
O=C(N/N=C/c1ccc[nH]1)[C@@H]1COc2ccccc2O1.O=C(N/N=C\c1ccc[nH]1)[C@@H]1COc2ccccc2O1
| 654.316583
| 5.2046
| 151.42
| true
| false
| false
|
COc1ccc(COC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@]34C=C[C@]2(Br)O4)cc1
|
BRD-M07508302
| 0.786107
| 0.82193
| 0.804019
|
SCB-68439737
|
NPVUFYRPVARGCK-JMLJLYKJSA-N
| null | null |
COc1ccc(COC(=O)[C@H]2[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C[C@]34C=C[C@]2(Br)O4)cc1
|
O=C(OCc1ccccc1)[C@@H]1C2C=C[C@]3(CN(Cc4ccc5c(c4)OCO5)C(=O)[C@H]13)O2
| 527.057964
| 3.1719
| 83.53
| true
| false
| false
|
COC(=O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3
|
BRD-M19866049
| 1.085779
| 0.831062
| 0.95842
|
SCB-15305726
|
CUFVWFWRADZFIT-MTFIHPLSSA-N
| null | null |
COC(=O)[C@H]1C2C(=O)N(C3CC3)C[C@]23C=C[C@H]1O3
|
O=C1C2C[C@H]3C=C[C@]2(CN1C1CC1)O3
| 249.100108
| 0.1038
| 55.84
| true
| false
| false
|
N#C[C@@]12[C@H]3CC=C[C@@H]1N2CC3
|
BRD-M23109796
| 0.896154
| 1.018064
| 0.957109
|
SCB-81049487
|
IILFYCFRTOYBQE-CAWYRIKXSA-N
| null | null |
N#C[C@@]12[C@H]3CC=C[C@@H]1N2CC3
|
C1=C[C@H]2C3[C@@H](C1)CCN32
| 146.084398
| 0.91278
| 26.8
| true
| false
| false
|
O=C1[C@H]2SC[C@@H](O)[C@H]2C(=O)N1c1ccccc1
|
BRD-M26598983
| 1.041118
| 1.102372
| 1.071745
|
SCB-90129609
|
GYZCJJFXCXTRCR-BBBLOLIVSA-N
|
(3s,3as,6as)-3-hydroxy-5-phenyl-2,3,3a,6a-tetrahydrothieno[2,3-c]pyrrole-4,6-dione
| 122,364,119
|
O=C1[C@@H]2[C@H](O)CS[C@@H]2C(=O)N1c1ccccc1
|
O=C1[C@H]2SCC[C@H]2C(=O)N1c1ccccc1
| 249.045964
| 0.6523
| 57.61
| true
| false
| false
|
CO[C@@H]1C=C[C@@H]2[C@H]1N2CCCO
|
BRD-M27263364
| 0.897352
| 0.955009
| 0.92618
|
SCB-59802045
|
AOBJVZOFOCOXRJ-PBVVMKELSA-N
|
3-[(1r,4r,5r)-4-methoxy-6-azabicyclo[3.1.0]hex-2-en-6-yl]propan-1-ol
| 21,587,239
|
CO[C@@H]1C=C[C@@H]2[C@H]1N2CCCO
|
C1=C[C@H]2N[C@H]2C1
| 169.110279
| 0.0064
| 32.47
| true
| false
| false
|
C[C@@H]1OC2=C(Cl)C(=O)N3CCC[C@H]3C[C@@]21O
|
BRD-M29976543
| 0.880617
| 1.049516
| 0.965067
|
SCB-90710037
|
QNEYKUOZKDOOTK-HFJPGXAFSA-N
| null | null |
C[C@@H]1OC2=C(Cl)C(=O)N3CCC[C@H]3C[C@@]21O
|
O=C1C=C2OCC2C[C@@H]2CCCN12
| 243.066221
| 0.9813
| 49.77
| true
| false
| false
|
CN1C(=O)[C@H]2[C@H](C(=O)c3ccccn3)[C@H]2C1=O
|
BRD-M50041227
| 0.76327
| 0.956205
| 0.859738
|
SCB-71629301
|
IJXQFSXLQPCALX-PSVAKVPMSA-N
| null | null |
CN1C(=O)[C@@H]2[C@@H](C(=O)c3ccccn3)[C@@H]2C1=O
|
O=C1NC(=O)[C@H]2[C@@H]1[C@@H]2C(=O)c1ccccn1
| 230.069142
| 0.1251
| 67.34
| true
| false
| false
|
COC(=O)[C@@H]1C[C@@H](C#N)N[C@@H]1c1ccccn1
|
BRD-M61815184
| 1.020228
| 1.065125
| 1.042676
|
SCB-84103575
|
VYDIHBKIJKTOOJ-NGZCFLSTSA-N
| null | null |
COC(=O)[C@@H]1C[C@@H](C#N)N[C@@H]1c1ccccn1
|
c1ccc([C@@H]2CCCN2)nc1
| 231.100777
| 0.79738
| 75.01
| true
| false
| false
|
COC(=O)[C@@H]1C[C@H](C#N)N[C@@H]1c1ccccn1
|
BRD-M63114325
| 1.026001
| 0.873725
| 0.949863
|
SCB-80151111
|
VYDIHBKIJKTOOJ-KKZNHRDASA-N
| null | null |
COC(=O)[C@@H]1C[C@H](C#N)N[C@@H]1c1ccccn1
|
c1ccc([C@@H]2CCCN2)nc1
| 231.100777
| 0.79738
| 75.01
| true
| false
| false
|
O=S1(=O)[C@@H]2C[C@H]3C=CC2(CN1C1CC1)O3
|
BRD-M68637165
| 0.943735
| 1.080964
| 1.01235
|
SCB-56093158
|
ZEJRJABNDUEJIL-MGRQHWMJSA-N
| null | null |
O=S1(=O)[C@@H]2C[C@H]3C=CC2(CN1C1CC1)O3
|
O=S1(=O)[C@@H]2C[C@H]3C=CC2(CN1C1CC1)O3
| 227.061614
| 0.2603
| 46.61
| true
| false
| false
|
CO[C@@H]1C=C[C@@H]2[C@H]1N2CCO
|
BRD-M71848036
| 0.893587
| 1.27856
| 1.086074
|
SCB-55516575
|
SGLDATPXBURFBZ-BYBOBHAWSA-N
|
cid 10583005
| 10,583,005
|
CO[C@@H]1C=C[C@@H]2[C@H]1N2CCO
|
C1=C[C@H]2N[C@H]2C1
| 155.094629
| -0.3837
| 32.47
| true
| false
| false
|
CCN1C(=O)[C@@H]2SC[C@H](O)[C@@H]2C1=O
|
BRD-M71849323
| 0.858388
| 1.000816
| 0.929602
|
SCB-47487728
|
HRLWIBNWNUEVLO-HCWXCVPCSA-N
| null | null |
CCN1C(=O)[C@H]2[C@@H](O)CS[C@H]2C1=O
|
O=C1NC(=O)[C@@H]2SCC[C@H]12
| 201.045964
| -0.5324
| 57.61
| true
| false
| false
|
CC(=O)NCCSS(C)(=O)=O.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(C)C)cc3[o+]c2c1
|
BRD-M71995292
| 1.058984
| 1.028405
| 1.043694
|
SCB-66150365
|
HMIHQMQYTAFOFG-UHFFFAOYSA-O
|
[9-(2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;n-(2-methylsulfonylsulfanylethyl)acetamide
| 23,835,386
|
CC(=O)NCCSS(C)(=O)=O.CN(C)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(C)C)cc3[o+]c2c1
|
c1ccc(-c2c3ccccc3[o+]c3ccccc23)cc1
| 584.188354
| 5.1796
| 118.32
| true
| false
| false
|
CCCCc1nc2ccccc2c(N)c1CC.O=C1O[C@H]([C@H](O)CO)[C@@H](O)C1=O
|
BRD-M72775886
| 0.929538
| 0.775477
| 0.852507
|
SCB-69028076
|
AUQBEIKNZZPQOY-YCWRKXBNSA-N
| null | null |
CCCCc1nc2ccccc2c(N)c1CC.O=C1O[C@H]([C@H](O)CO)[C@@H](O)C1=O
|
O=C1CCOC1=O.c1ccc2ncccc2c1
| 404.194737
| 0.917
| 142.97
| true
| false
| false
|
O=C1C(Cl)=C2OC[C@@]2(O)C[C@@H]2CCCN12
|
BRD-M73375922
| 1.051171
| 0.908951
| 0.980061
|
SCB-63699811
|
PAFOPLYOCSOFQB-WKEGUHRASA-N
| null | null |
O=C1C(Cl)=C2OC[C@@]2(O)C[C@@H]2CCCN12
|
O=C1C=C2OCC2C[C@@H]2CCCN12
| 229.050571
| 0.5928
| 49.77
| true
| false
| false
|
C=CCN1C(C)=N[C@H]2C=C[C@H](NCCCO)[C@H]21
|
BRD-M85061937
| 0.987031
| 1.071989
| 1.02951
|
SCB-77584494
|
NAYACGAZOSXEKZ-RWMBFGLXSA-N
| null | null |
C=CCN1C(C)=N[C@H]2C=C[C@H](NCCCO)[C@H]21
|
C1=C[C@@H]2N=CN[C@@H]2C1
| 235.168462
| 0.554
| 47.86
| true
| false
| false
|
CI.O=C(COc1ccc(Cl)cc1Cl)OC[C@H]1CCCN2CCCC[C@@H]12
|
BRD-M95218988
| 1.043885
| 0.848576
| 0.94623
|
SCB-11085693
|
DWPVIDHSUJKTEY-CACIRBSMSA-N
| null | null |
CI.O=C(COc1ccc(Cl)cc1Cl)OC[C@H]1CCCN2CCCC[C@@H]12
|
O=C(COc1ccccc1)OC[C@H]1CCCN2CCCC[C@@H]12
| 513.033447
| 5.2311
| 38.77
| true
| false
| false
|
O=C(O)C(Cl)Cl.[NaH]
|
BRD-M97302542
| 0.998363
| 1.137398
| 1.067881
|
SCB-91489300
|
FLWQSOHPGISTPX-UHFFFAOYSA-N
| null | null |
O=C(O)C(Cl)Cl.[NaH]
| null | 151.940779
| 0.2262
| 37.3
| true
| false
| false
|
N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@@H]3O)c1.N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1
|
BRD-M99730827
| 0.99782
| 1.269089
| 1.133454
|
SCB-44120309
|
YCRBCCKUGWRVQJ-ZWZQDMJTSA-N
| null | null |
N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@@H]3O)c1.N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)F)c3c2CC(F)(F)[C@H]3O)c1
|
c1ccc(Oc2cccc3c2CCC3)cc1.c1ccc(Oc2cccc3c2CCC3)cc1
| 838.05014
| 7.42156
| 174.78
| true
| false
| false
|
CCN1C(=O)[C@@H]2SC[C@@H](O)[C@@H]2C1=O
|
BRD-M99788879
| 0.892351
| 0.863098
| 0.877725
|
SCB-32470418
|
HRLWIBNWNUEVLO-NGJCXOISSA-N
| null | null |
CCN1C(=O)[C@H]2[C@H](O)CS[C@H]2C1=O
|
O=C1NC(=O)[C@@H]2SCC[C@H]12
| 201.045964
| -0.5324
| 57.61
| true
| false
| false
|
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