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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1
|
4-METHOXY-4'-HYDROXY-DALBERGIONE
| 1.0415
| 1.1245
| 1.083
|
SCB-73605986
|
DLCVFIMWFKVRTM-UHFFFAOYSA-N
|
dalbergione, 4-methoxy-4'-hydroxy-
| 3,950,721
|
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(O)cc1
|
O=C1C=CC(=O)C(Cc2ccccc2)=C1
| 270.089209
| 2.2703
| 63.6
| true
| false
| false
|
CCCCCCCCCCCCCCCC(=O)OCC(O)CO
|
1-MONOPALMITIN
| 1.0894
| 1.247
| 1.1682
|
SCB-81810894
|
QHZLMUACJMDIAE-UHFFFAOYSA-N
|
1-monopalmitin
| 14,900
|
CCCCCCCCCCCCCCCC(=O)OCC(O)CO
| null | 330.27701
| 4.3641
| 66.76
| true
| false
| false
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
|
10-HYDROXYCAMPTOTHECIN
| 1.1802
| 0.97645
| 1.078325
|
SCB-11248432
|
HAWSQZCWOQZXHI-FQEVSTJZSA-N
|
hydroxycamptothecin
| 97,226
|
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(O)ccc3nc2-1
|
O=C1Cc2cc3n(c(=O)c2CO1)Cc1cc2ccccc2nc1-3
| 364.105922
| 1.7852
| 101.65
| true
| false
| false
|
C[C@@H](N)[C@@H](O)c1ccccc1.Cl
|
1S,2R-PHENYLPROPANOLAMINE HYDROCHLORIDE
| 1.1119
| 1.0247
| 1.0683
|
SCB-10525992
|
DYWNLSQWJMTVGJ-PRCZDLBKSA-N
|
(1s,2r)-2-amino-1-phenylpropan-1-ol;hydron;chloride
| 49,853,399
|
C[C@@H](N)[C@@H](O)c1ccccc1.Cl
|
c1ccccc1
| 187.076392
| 1.489
| 46.25
| true
| false
| false
|
CC(=O)c1ccc[nH]1
|
2-ACETYLPYRROLE
| 0.99141
| 0.91784
| 0.954625
|
SCB-34558021
|
IGJQUJNPMOYEJY-UHFFFAOYSA-N
|
2-acetylpyrrole
| 14,079
|
CC(=O)c1ccc[nH]1
|
c1cc[nH]c1
| 109.052764
| 1.2173
| 32.86
| true
| false
| false
|
COc1ccc(C(=O)O)c(O)c1OC
|
2-HYDROXY-3,4-DIMETHOXYBENZOIC ACID
| 1.0966
| 1.3274
| 1.212
|
SCB-86391866
|
CJFQIVAOBBTJCI-UHFFFAOYSA-N
|
2-hydroxy-3,4-dimethoxybenzoic acid
| 79,737
|
COc1ccc(C(=O)O)c(O)c1OC
|
c1ccccc1
| 198.052823
| 1.1076
| 75.99
| true
| false
| false
|
O=c1c2ccccc2oc2ccc(O)cc12
|
2-HYDROXYXANTHONE
| 1.0162
| 1.1756
| 1.0959
|
SCB-49055686
|
WSACHQJPCNOREV-UHFFFAOYSA-N
|
2-hydroxyxanthone
| 74,708
|
O=c1c2ccccc2oc2ccc(O)cc12
|
O=c1c2ccccc2oc2ccccc12
| 212.047344
| 2.6518
| 50.44
| true
| false
| false
|
COc1cc2c(cc1C=O)OCO2
|
2-METHOXY-4,5-METHYLENEDIOXYBENZALDEHYDE
| 0.97578
| 0.97047
| 0.973125
|
SCB-89094709
|
NCIYDDIPUGCVKX-UHFFFAOYSA-N
|
1,3-benzodioxole-5-carboxaldehyde, 6-methoxy-
| 601,861
|
COc1cc2c(cc1C=O)OCO2
|
c1ccc2c(c1)OCO2
| 180.042259
| 1.2364
| 44.76
| true
| false
| false
|
COc1c(O)cccc1O
|
2-METHOXYRESORCINOL
| 1.0627
| 0.94618
| 1.00444
|
SCB-73886776
|
QFYYAIBEHOEZKC-UHFFFAOYSA-N
|
2-methoxyresorcinol
| 121,805
|
COc1c(O)cccc1O
|
c1ccccc1
| 140.047344
| 1.1064
| 49.69
| true
| false
| false
|
Oc1ccnc(S)n1
|
2-THIOURACIL
| 0.99259
| 0.99591
| 0.99425
|
SCB-33306764
|
ZEMGGZBWXRYJHK-UHFFFAOYSA-N
|
thiouracil
| 1,269,845
|
Oc1ccnc(S)n1
|
c1cncnc1
| 128.004434
| 0.4709
| 46.01
| true
| false
| false
|
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
|
2,4-DINITROPHENOL
| 0.71714
| 0.69101
| 0.704075
|
SCB-10955155
|
UFBJCMHMOXMLKC-UHFFFAOYSA-N
|
2,4-dinitrophenol
| 1,493
|
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
|
c1ccccc1
| 184.012021
| 1.2086
| 106.51
| true
| false
| false
|
O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
|
2',4-DIHYDROXYCHALCONE
| 0.88214
| 0.83519
| 0.858665
|
SCB-24937372
|
FGPJTMCJNPRZGF-UHFFFAOYSA-N
|
2'-4-dihydroxychalcone
| 25,861
|
O=C(/C=C/c1ccc(O)cc1)c1ccccc1O
|
O=C(/C=C/c1ccccc1)c1ccccc1
| 240.078644
| 2.9939
| 57.53
| true
| false
| false
|
COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
|
2',4'-DIHYDROXY-4-METHOXYCHALCONE
| 1.0343
| 1.0423
| 1.0383
|
SCB-19970211
|
ADRQFDIWPRFKSP-UHFFFAOYSA-N
|
2a(2),4a(2)-dihydroxy-4-methoxychalcone
| 166,795
|
COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
|
O=C(/C=C/c1ccccc1)c1ccccc1
| 270.089209
| 3.0025
| 66.76
| true
| false
| false
|
O=C(/C=C/c1ccccc1)c1ccc(O)cc1O
|
2',4'-DIHYDROXYCHALCONE
| 0.84379
| 0.92657
| 0.88518
|
SCB-56310019
|
JUMSUVHHUVPSOY-UHFFFAOYSA-N
|
2-propen-1-one, 1-(2,4-dihydroxyphenyl)-3-phenyl-
| 344,530
|
O=C(/C=C/c1ccccc1)c1ccc(O)cc1O
|
O=C(/C=C/c1ccccc1)c1ccccc1
| 240.078644
| 2.9939
| 57.53
| true
| false
| false
|
COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1
|
2',5'-DIHYDROXY-4-METHOXYCHALCONE
| 1.0456
| 1.0832
| 1.0644
|
SCB-66475999
|
FUQGIYDZGLORRC-UHFFFAOYSA-N
|
cid 240469
| 240,469
|
COc1ccc(/C=C/C(=O)c2cc(O)ccc2O)cc1
|
O=C(/C=C/c1ccccc1)c1ccccc1
| 270.089209
| 3.0025
| 66.76
| true
| false
| false
|
N#CCCN.O=C(O)/C=C/C(=O)O
|
3-AMINOPROPIONITRILE FUMARATE
| 0.95253
| 0.91986
| 0.936195
|
SCB-35200973
|
NYPGBHKJFKQTIY-UHFFFAOYSA-N
|
cid 9610
| 9,610
|
N#CCCN.O=C(O)/C=C/C(=O)O
| null | 186.064057
| -0.42942
| 124.41
| true
| false
| false
|
CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@]21C
|
3-DEACETYLKHIVORIN
| 1.0457
| 0.95996
| 1.00283
|
SCB-89416114
|
PDKGFQJSCXMICA-GBOCIRNBSA-N
|
[(1s,7s,8s,12s,13s,15r,19r)-13-acetyloxy-7-(furan-3-yl)-15-hydroxy-1,8,12,16,16-pentamethyl-5-oxo-3,6-dioxapentacyclo[9.8.0.02,4.02,8.012,17]nonadecan-19-yl] acetate
| 6,708,634
|
CC(=O)O[C@H]1C[C@@H](O)C(C)(C)C2C[C@@H](OC(C)=O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C5OC543)[C@]21C
|
O=C1O[C@@H](c2ccoc2)C2CCC3C4CCCCC4CCC3C23OC13
| 544.267233
| 4.1181
| 124.8
| true
| false
| false
|
O=c1c(O)c(-c2ccccc2)oc2ccccc12
|
3-HYDROXYFLAVONE
| 0.87379
| 1.0517
| 0.962745
|
SCB-42666241
|
HVQAJTFOCKOKIN-UHFFFAOYSA-N
|
flavonol
| 11,349
|
O=c1c(O)c(-c2ccccc2)oc2ccccc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 238.062994
| 3.1656
| 50.44
| true
| false
| false
|
COc1cccc(O)c1O
|
3-METHOXYCATECHOL
| 0.90019
| 0.98082
| 0.940505
|
SCB-24285550
|
LPYUENQFPVNPHY-UHFFFAOYSA-N
|
3-methoxycatechol
| 13,622
|
COc1cccc(O)c1O
|
c1ccccc1
| 140.047344
| 1.1064
| 49.69
| true
| false
| false
|
COc1cc(C=O)cc(OC)c1OC
|
3,4,5-TRIMETHOXYBENZALDEHYDE
| 0.98444
| 1.0013
| 0.99287
|
SCB-50593492
|
OPHQOIGEOHXOGX-UHFFFAOYSA-N
|
3,4,5-trimethoxybenzaldehyde
| 6,858
|
COc1cc(C=O)cc(OC)c1OC
|
c1ccccc1
| 196.073559
| 1.5249
| 44.76
| true
| false
| false
|
O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12
|
3,4'-DIHYDROXYFLAVONE
| 1.1969
| 1.3146
| 1.25575
|
SCB-16228121
|
GPGOCTLAUAHUQO-UHFFFAOYSA-N
|
3,4'-dihydroxyflavone
| 688,715
|
O=c1c(O)c(-c2ccc(O)cc2)oc2ccccc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1
|
3,4',5,6,7-PENTAMETHOXYFLAVONE
| 0.95417
| 1.06
| 1.007085
|
SCB-10579401
|
OWNRDLYPIYHOQK-UHFFFAOYSA-N
|
3,4',5,6,7-pentamethoxyflavone
| 521,171
|
COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 372.120903
| 3.503
| 76.36
| true
| false
| false
|
O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12
|
3,5-DIHYDROXYFLAVONE
| 1.0498
| 1.0837
| 1.06675
|
SCB-97382133
|
QHYWQIVTVQAKQF-UHFFFAOYSA-N
|
3,5-dihydroxyflavone
| 5,393,151
|
O=c1c(O)c(-c2ccccc2)oc2cccc(O)c12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
|
3,7-DIHYDROXYFLAVONE
| 1.0391
| 0.88492
| 0.96201
|
SCB-21870030
|
UWQJWDYDYIJWKY-UHFFFAOYSA-N
|
3,7-dihydroxyflavone
| 5,393,152
|
O=c1c(O)c(-c2ccccc2)oc2cc(O)ccc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1
|
3,7-DIMETHOXYFLAVONE
| 0.78035
| 1.0982
| 0.939275
|
SCB-11507096
|
CNDZOPXQZSXGSK-UHFFFAOYSA-N
|
3,7-dimethoxyflavone
| 688,664
|
COc1ccc2c(=O)c(OC)c(-c3ccccc3)oc2c1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 282.089209
| 3.4772
| 48.67
| true
| false
| false
|
O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
|
3',6-DIHYDROXYFLAVONE
| 0.75648
| 1.0373
| 0.89689
|
SCB-70934771
|
YHLLABKHTFWHSZ-UHFFFAOYSA-N
|
6,3'-dihydroxyflavone
| 688,662
|
O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C
|
3alpha-ACETOXYDIHYDRODEOXYGEDUNIN
| 0.91099
| 1.0018
| 0.956395
|
SCB-34586512
|
HNFPPWVGLWDXQQ-FJPSVTAHSA-N
|
3alpha-acetoxydihydrodeoxygedunin
| 6,708,514
|
CC(=O)O[C@@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@@]3(C)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC23)C1(C)C
|
O=C1C=C2C3CCC4CCCCC4C3CCC2[C@H](c2ccoc2)O1
| 512.277404
| 5.9361
| 92.04
| true
| false
| false
|
CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C
|
3beta-ACETOXYDEOXODIHYDROGEDUNIN
| 0.91475
| 0.82062
| 0.867685
|
SCB-66774034
|
LCTHKUJMKQOYDY-ZYIGBFDLSA-N
|
3beta-acetoxydeoxodihydrogedunin
| 6,708,506
|
CC(=O)O[C@H]1CC[C@@]2(C)C(C[C@@H](OC(C)=O)[C@]3(C)C2CC[C@@]2(C)[C@H](c4ccoc4)OC(=O)[C@H]4O[C@]423)C1(C)C
|
O=C1O[C@@H](c2ccoc2)C2CCC3C4CCCCC4CCC3[C@]23O[C@H]13
| 528.272318
| 5.1473
| 104.57
| true
| false
| false
|
CC(CCC(=O)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
|
3beta-HYDROXYCHOL-5-ENIC ACID
| 1.0197
| 0.73905
| 0.879375
|
SCB-87797181
|
HIAJCGFYHIANNA-YZVLTLOFSA-N
|
4-[(3s,10r,13r,17r)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoic acid
| 6,710,758
|
CC(CCC(=O)O)[C@H]1CCC2C3CC=C4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
|
C1=C2CCCCC2C2CCC3CCCC3C2C1
| 374.282095
| 5.4272
| 57.53
| true
| false
| false
|
CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C
|
3beta-HYDROXYDEOXODIHYDRODEOXYGEDUNIN
| 1.0379
| 0.8518
| 0.94485
|
SCB-80899107
|
FJIIOEQLAAKWEL-VISHRWGOSA-N
|
3beta-hydroxydeoxodihydrodeoxygedunin
| 6,708,758
|
CC(=O)O[C@@H]1CC2C(C)(CC[C@H](O)C2(C)C)C2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)C21C
|
O=C1C=C2C3CCC4CCCCC4C3CCC2[C@H](c2ccoc2)O1
| 470.266839
| 5.3653
| 85.97
| true
| false
| false
|
CC(=O)Oc1ccc(O)cc1
|
4-ACETOXYPHENOL
| 0.8929
| 0.9458
| 0.91935
|
SCB-11322636
|
HBMCQTHGYMTCOF-UHFFFAOYSA-N
|
4-hydroxyphenyl acetate
| 96,009
|
CC(=O)Oc1ccc(O)cc1
|
c1ccccc1
| 152.047344
| 1.3175
| 46.53
| true
| false
| false
|
COc1ccc(C=O)cc1
|
4-ANISALDEHYDE
| 1.0887
| 0.95376
| 1.02123
|
SCB-96904409
|
ZRSNZINYAWTAHE-UHFFFAOYSA-N
|
4-methoxybenzaldehyde
| 31,244
|
COc1ccc(C=O)cc1
|
c1ccccc1
| 136.052429
| 1.5077
| 26.3
| true
| false
| false
|
Cc1cc(O)cc(=O)o1
|
4-HYDROXY-6-METHYLPYRAN-2-ONE
| 1.087
| 1.1995
| 1.14325
|
SCB-47807370
|
NSYSSMYQPLSPOD-UHFFFAOYSA-N
|
4-hydroxy-6-methyl-2-pyrone
| 54,675,757
|
Cc1cc(O)cc(=O)o1
|
O=c1cccco1
| 126.031694
| 0.65382
| 50.44
| true
| false
| false
|
O=C(/C=C/c1ccc(O)cc1)c1ccccc1
|
4-HYDROXYCHALCONE
| 0.77955
| 0.94796
| 0.863755
|
SCB-79904295
|
PWWCDTYUYPOAIU-UHFFFAOYSA-N
|
3-(4-hydroxyphenyl)-1-phenylprop-2-en-1-one
| 89,340
|
O=C(/C=C/c1ccc(O)cc1)c1ccccc1
|
O=C(/C=C/c1ccccc1)c1ccccc1
| 224.08373
| 3.2883
| 37.3
| true
| false
| false
|
COc1ccc(/C=C/C(=O)c2ccccc2)cc1
|
4-METHOXYCHALCONE
| 0.90807
| 0.87487
| 0.89147
|
SCB-37995730
|
XUFXKBJMCRJATM-UHFFFAOYSA-N
|
phenyl p-methoxystyryl ketone
| 94,197
|
COc1ccc(/C=C/C(=O)c2ccccc2)cc1
|
O=C(/C=C/c1ccccc1)c1ccccc1
| 238.09938
| 3.5913
| 26.3
| true
| false
| false
|
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1
|
4-METHOXYDALBERGIONE
| 1.016
| 1.0832
| 1.0496
|
SCB-58548800
|
RGSUZUQISVAJJF-UHFFFAOYSA-N
|
4-methoxydalbergione
| 99,926
|
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccccc1
|
O=C1C=CC(=O)C(Cc2ccccc2)=C1
| 254.094294
| 2.5647
| 43.37
| true
| false
| false
|
Cc1cc(=O)oc2c(O)c(O)ccc12
|
4-METHYLDAPHNETIN
| 0.9406
| 0.90702
| 0.92381
|
SCB-10953465
|
NWQBYMPNIJXFNQ-UHFFFAOYSA-N
|
7,8-dihydroxy-4-methylcoumarin
| 5,355,836
|
Cc1cc(=O)oc2c(O)c(O)ccc12
|
O=c1ccc2ccccc2o1
| 192.042259
| 1.51262
| 70.67
| true
| false
| false
|
Cc1cc(=O)oc2cc(O)c(O)cc12
|
4-METHYLESCULETIN
| 0.9283
| 0.94641
| 0.937355
|
SCB-24179546
|
KVOJTUXGYQVLAJ-UHFFFAOYSA-N
|
4-methylesculetin
| 5,319,502
|
Cc1cc(=O)oc2cc(O)c(O)cc12
|
O=c1ccc2ccccc2o1
| 192.042259
| 1.51262
| 70.67
| true
| false
| false
|
Cc1c[nH]cn1
|
4-METHYLIMIDAZOLE
| 0.90829
| 0.88804
| 0.898165
|
SCB-56616750
|
XLSZMDLNRCVEIJ-UHFFFAOYSA-N
|
4-methylimidazole
| 13,195
|
Cc1c[nH]cn1
|
c1c[nH]cn1
| 82.053098
| 0.71812
| 28.68
| true
| false
| false
|
O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
|
4-NAPHTHALIMIDOBUTYRIC ACID
| 0.97344
| 1.1444
| 1.05892
|
SCB-57131165
|
ZHXRDXTYPCPBTI-UHFFFAOYSA-N
|
virstatin
| 145,949
|
O=C(O)CCCN1C(=O)c2cccc3cccc(c23)C1=O
|
O=C1NC(=O)c2cccc3cccc1c23
| 283.084458
| 2.3006
| 74.68
| true
| false
| false
|
CCCCCCCCCc1ccc(O)cc1
|
4-NONYLPHENOL
| 1.2382
| 1.1278
| 1.183
|
SCB-11066313
|
IGFHQQFPSIBGKE-UHFFFAOYSA-N
|
4-nonylphenol
| 1,752
|
CCCCCCCCCc1ccc(O)cc1
|
c1ccccc1
| 220.182715
| 4.6853
| 20.23
| true
| false
| false
|
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1
|
4,4'-DIMETHOXYDALBERGIONE
| 0.91686
| 0.99036
| 0.95361
|
SCB-11358626
|
FSNITHOUQGJHTR-UHFFFAOYSA-N
|
4,4'-dimethoxydalbergione
| 364,106
|
C=CC(C1=CC(=O)C(OC)=CC1=O)c1ccc(OC)cc1
|
O=C1C=CC(=O)C(Cc2ccccc2)=C1
| 284.104859
| 2.5733
| 52.6
| true
| false
| false
|
O=C(/C=C/c1ccccc1)c1ccc(O)cc1
|
4'-HYDROXYCHALCONE
| 0.87486
| 0.90126
| 0.88806
|
SCB-10417842
|
UAHGNXFYLAJDIN-UHFFFAOYSA-N
|
1-(4-hydroxyphenyl)-3-phenylprop-2-en-1-one
| 94,240
|
O=C(/C=C/c1ccccc1)c1ccc(O)cc1
|
O=C(/C=C/c1ccccc1)c1ccccc1
| 224.08373
| 3.2883
| 37.3
| true
| false
| false
|
COc1ccc(C(=O)/C=C/c2ccccc2)cc1
|
4'-METHOXYCHALCONE
| 0.8536
| 0.92319
| 0.888395
|
SCB-43007076
|
KJHHAPASNNVTSN-UHFFFAOYSA-N
|
ccris 2231
| 92,853
|
COc1ccc(C(=O)/C=C/c2ccccc2)cc1
|
O=C(/C=C/c1ccccc1)c1ccccc1
| 238.09938
| 3.5913
| 26.3
| true
| false
| false
|
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
|
4'-METHOXYFLAVONE
| 0.87478
| 0.97626
| 0.92552
|
SCB-11176230
|
OMICQBVLCVRFGN-UHFFFAOYSA-N
|
4'-methoxyflavone
| 77,793
|
COc1ccc(-c2cc(=O)c3ccccc3o2)cc1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 252.078644
| 3.4686
| 39.44
| true
| false
| false
|
COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c(OC)c1
|
5-HYDROXY-2',4',7,8-TETRAMETHOXYFLAVONE
| 1.048
| 1.3181
| 1.18305
|
SCB-43722904
|
AHUAGKUYEMQHTH-UHFFFAOYSA-N
|
2-(2,4-dimethoxyphenyl)-5-hydroxy-7,8-dimethoxyflavone
| 14,307,943
|
COc1ccc(-c2cc(=O)c3c(O)cc(OC)c(OC)c3o2)c(OC)c1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 358.105253
| 3.2
| 87.36
| true
| false
| false
|
COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1
|
5,2'-DIMETHOXYFLAVONE
| 1.1647
| 1.2829
| 1.2238
|
SCB-12686380
|
QNKIRTADURZGPG-UHFFFAOYSA-N
|
5,2'-dimethoxyflavone
| 688,667
|
COc1ccccc1-c1cc(=O)c2c(OC)cccc2o1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 282.089209
| 3.4772
| 48.67
| true
| false
| false
|
COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1
|
5,4'-DIMETHOXY-7-HYDROXYISOFLAVONE
| 1.003
| 1.0473
| 1.02515
|
SCB-48474999
|
JQQULYXWXRNRAX-UHFFFAOYSA-N
|
5-o-methylbiochanin a
| 14,308,334
|
COc1ccc(-c2coc3cc(O)cc(OC)c3c2=O)cc1
|
O=c1c(-c2ccccc2)coc2ccccc12
| 298.084124
| 3.1828
| 68.9
| true
| false
| false
|
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
|
5,7,4'-TRIMETHOXYFLAVONE
| 1.1084
| 0.94477
| 1.026585
|
SCB-73061467
|
ZXJJBDHPUHUUHD-UHFFFAOYSA-N
|
5,7,4'-trimethoxyflavone
| 79,730
|
COc1ccc(-c2cc(=O)c3c(OC)cc(OC)cc3o2)cc1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 312.099774
| 3.4858
| 57.9
| true
| false
| false
|
COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
|
5,7,4'-TRIMETHOXYISOFLAVONE
| 1.0509
| 1.1334
| 1.09215
|
SCB-19172416
|
PVVORTURQPBPEQ-UHFFFAOYSA-N
|
4',5,7-trimethoxyisoflavone
| 136,420
|
COc1ccc(-c2coc3cc(OC)cc(OC)c3c2=O)cc1
|
O=c1c(-c2ccccc2)coc2ccccc12
| 312.099774
| 3.4858
| 57.9
| true
| false
| false
|
CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
|
5alpha-CHOLESTANOL
| 1.0717
| 1.0743
| 1.073
|
SCB-79748886
|
QYIXCDOBOSTCEI-ONUATZFWSA-N
|
(3s,5s,10s,13r)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-3-ol
| 6,710,664
|
CC(C)CCCC(C)C1CCC2C3CC[C@H]4C[C@@H](O)CC[C@]4(C)C3CC[C@]12C
|
C1CC2CCC3C(CC[C@H]4CCCCC34)C2C1
| 388.370516
| 7.4686
| 20.23
| true
| false
| false
|
O=c1cc(-c2ccccc2)oc2ccc(O)cc12
|
6-HYDROXYFLAVONE
| 0.82066
| 0.97696
| 0.89881
|
SCB-82313164
|
GPZYYYGYCRFPBU-UHFFFAOYSA-N
|
6-hydroxyflavone
| 72,279
|
O=c1cc(-c2ccccc2)oc2ccc(O)cc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 238.062994
| 3.1656
| 50.44
| true
| false
| false
|
O=c1cc(-c2ccccc2O)oc2ccc(O)cc12
|
6,2'-DIHYDROXYFLAVONE
| 1.0405
| 0.96089
| 1.000695
|
SCB-21718088
|
YCGXYGWBHFKQHY-UHFFFAOYSA-N
|
6,2'-dihydroxyflavone
| 688,661
|
O=c1cc(-c2ccccc2O)oc2ccc(O)cc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1
|
6,3'-DIMETHOXYFLAVONE
| 0.96175
| 0.90703
| 0.93439
|
SCB-41768657
|
LLLIKVGWTVPYAL-UHFFFAOYSA-N
|
6,3'-dimethoxyflavone
| 676,293
|
COc1cccc(-c2cc(=O)c3cc(OC)ccc3o2)c1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 282.089209
| 3.4772
| 48.67
| true
| false
| false
|
O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
|
6,4'-DIHYDROXYFLAVONE
| 1.0577
| 1.025
| 1.04135
|
SCB-48658397
|
FFULTBKXWHYHFQ-UHFFFAOYSA-N
|
4',6-dihydroxyflavone
| 182,362
|
O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C
|
7-DEACETYLKHIVORIN
| 1.1873
| 1.1267
| 1.157
|
SCB-21404456
|
MRMHZWKIOFZZID-WNXWNNQMSA-N
|
7-deacetylkhivorin
| 6,708,579
|
CC(=O)O[C@H]1C[C@@H](OC(C)=O)C(C)(C)C2C[C@@H](O)[C@]3(C)C(CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]543)[C@]21C
|
O=C1O[C@@H](c2ccoc2)C2CCC3C4CCCCC4CCC3[C@]23O[C@H]13
| 544.267233
| 4.1181
| 124.8
| true
| false
| false
|
O=c1cc(-c2ccccc2)oc2cc(O)ccc12
|
7-HYDROXYFLAVONE
| 1.065
| 1.0589
| 1.06195
|
SCB-89935338
|
MQGPSCMMNJKMHQ-UHFFFAOYSA-N
|
7-hydroxyflavone
| 5,281,894
|
O=c1cc(-c2ccccc2)oc2cc(O)ccc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 238.062994
| 3.1656
| 50.44
| true
| false
| false
|
COc1ccc2c(=O)ccoc2c1
|
7-METHOXYCHROMONE
| 1.1283
| 1.1251
| 1.1267
|
SCB-74350411
|
ZIPLCYUNFCYCCT-UHFFFAOYSA-N
|
7-methoxy-4h-chromen-4-one
| 600,605
|
COc1ccc2c(=O)ccoc2c1
|
O=c1ccoc2ccccc12
| 176.047344
| 1.8016
| 39.44
| true
| false
| false
|
O=c1cc(-c2ccccc2O)oc2cc(O)ccc12
|
7,2'-DIHYDROXYFLAVONE
| 1.0751
| 1.0512
| 1.06315
|
SCB-50859752
|
NUGPQONICGTVNA-UHFFFAOYSA-N
|
7,2'-dihydroxyflavone
| 5,391,149
|
O=c1cc(-c2ccccc2O)oc2cc(O)ccc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1
|
7,2'-DIMETHOXYFLAVONE
| 1.0831
| 1.3247
| 1.2039
|
SCB-24159397
|
WVWDHKIZBHIGJE-UHFFFAOYSA-N
|
7,2'-dimethoxyflavone
| 688,671
|
COc1ccc2c(=O)cc(-c3ccccc3OC)oc2c1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 282.089209
| 3.4772
| 48.67
| true
| false
| false
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
|
7,4'-DIHYDROXYFLAVONE
| 1.0701
| 1.0831
| 1.0766
|
SCB-44265614
|
LCAWNFIFMLXZPQ-UHFFFAOYSA-N
|
7,4'-dihydroxyflavone
| 5,282,073
|
O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
COc1ccc(-c2coc3cc(OC)ccc3c2=O)c(O)c1
|
7,4'-DIMETHOXY-2'-HYDROXY-ISOFLAVONE
| 0.95834
| 0.98581
| 0.972075
|
SCB-31874702
|
ZQOPJNNVXTYJMC-UHFFFAOYSA-N
|
4',7-dimethoxy-2'-isoflavonol
| 643,008
|
COc1ccc(-c2coc3cc(OC)ccc3c2=O)c(O)c1
|
O=c1c(-c2ccccc2)coc2ccccc12
| 298.084124
| 3.1828
| 68.9
| true
| false
| false
|
COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1
|
7,4'-DIMETHOXYISOFLAVONE
| 1.015
| 1.1245
| 1.06975
|
SCB-47204347
|
LPNBCGIVZXHHHO-UHFFFAOYSA-N
|
4',7-dimethoxyisoflavone
| 136,419
|
COc1ccc(-c2coc3cc(OC)ccc3c2=O)cc1
|
O=c1c(-c2ccccc2)coc2ccccc12
| 282.089209
| 3.4772
| 48.67
| true
| false
| false
|
O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
|
7,8-DIHYDROXYFLAVONE
| 0.83726
| 0.95884
| 0.89805
|
SCB-37041870
|
COCYGNDCWFKTMF-UHFFFAOYSA-N
|
7,8-dihydroxyflavone
| 1,880
|
O=c1cc(-c2ccccc2)oc2c(O)c(O)ccc12
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 254.057909
| 2.8712
| 70.67
| true
| false
| false
|
COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC
|
7,8-DIMETHOXYFLAVONE
| 1.027
| 1.2942
| 1.1606
|
SCB-84043398
|
KJRQQECDVUXBCO-UHFFFAOYSA-N
|
7,8-dimethoxyflavone
| 689,014
|
COc1ccc2c(=O)cc(-c3ccccc3)oc2c1OC
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 282.089209
| 3.4772
| 48.67
| true
| false
| false
|
CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)(C2=O)[C@H]1CC(=O)O
|
8-HYDROXYCARAPINIC ACID
| 0.80631
| 0.96629
| 0.8863
|
SCB-13628493
|
UKTUQKGXNWDYAI-VBIPTOAJSA-N
|
2-[(1r,5r,6r,11s,13s,16s)-6-(furan-3-yl)-11-hydroxy-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-16-yl]acetic acid
| 168,322,698
|
CC1(C)C(=O)[C@@H]2C[C@@]3(O)C4=CC(=O)O[C@@H](c5ccoc5)[C@]4(C)CCC3[C@](C)(C2=O)[C@H]1CC(=O)O
|
O=C1C=C2C3C[C@H]4C(=O)CCC(C4=O)C3CCC2[C@H](c2ccoc2)O1
| 470.194068
| 3.2464
| 131.11
| true
| false
| false
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
ABAMECTIN (avermectin B1a shown)
| 0.74844
| 0.9107
| 0.82957
|
SCB-21129680
|
RRZXIRBKKLTSOM-BEQYTDCESA-N
|
abamectin (avermectin b1a shown)
| 6,708,474
|
CCC(C)[C@H]1O[C@]2(C=C[C@@H]1C)C[C@@H]1C[C@@H](C/C=C(\C)[C@@H](OC3C[C@H](OC)C(O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C/C=C3\CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
|
O=C1O[C@H]2C[C@@H](CC=C[C@@H](OC3CCC(O[C@H]4CCCCO4)CO3)C/C=C/C=C3\CO[C@@H]4CC=C[C@@H]1C34)O[C@@]1(C=CCCO1)C2
| 872.492207
| 5.3774
| 170.06
| true
| false
| false
|
CNC(Cc1c[nH]c2ccccc12)C(=O)O
|
ABRINE (L)
| 0.89614
| 0.94297
| 0.919555
|
SCB-82115822
|
CZCIKBSVHDNIDH-UHFFFAOYSA-N
|
3-(1h-indol-3-yl)-2-(methylazaniumyl)propanoate
| 25,200,727
|
CNC(Cc1c[nH]c2ccccc12)C(=O)O
|
c1ccc2[nH]ccc2c1
| 218.105528
| 1.383
| 65.12
| true
| false
| false
|
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
|
ACACETIN
| 1.3517
| 1.082
| 1.21685
|
SCB-61873189
|
DANYIYRPLHHOCZ-UHFFFAOYSA-N
|
acacetin
| 5,280,442
|
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
|
O=c1cc(-c2ccccc2)oc2ccccc12
| 284.068473
| 2.8798
| 79.9
| true
| false
| false
|
CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
|
ACAMPROSATE CALCIUM
| 1.0699
| 1.1972
| 1.13355
|
SCB-70624773
|
BUVGWDNTAWHSKI-UHFFFAOYSA-L
|
acamprosate calcium, >=98% (hplc), powder
| 71,311,775
|
CC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]
| null | 400.028699
| -2.2652
| 172.6
| true
| false
| false
|
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl
|
ACEBUTOLOL HYDROCHLORIDE
| 0.96087
| 1.1643
| 1.062585
|
SCB-68839502
|
KTUFKADDDORSSI-UHFFFAOYSA-N
|
n-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide;hydron;chloride
| 657,184
|
CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1.Cl
|
c1ccccc1
| 372.181585
| 2.7873
| 87.66
| true
| false
| false
|
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl
|
ACECAINIDE HYDROCHLORIDE
| 0.95018
| 1.467
| 1.20859
|
SCB-41398678
|
IYEWBJUCJHKLHD-UHFFFAOYSA-N
|
4-acetamido-n-[2-(diethylamino)ethyl]benzamide;hydron;chloride
| 67,108,272
|
CCN(CC)CCNC(=O)c1ccc(NC(C)=O)cc1.Cl
|
c1ccccc1
| 313.155705
| 2.1384
| 61.44
| true
| false
| false
|
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
|
ACECLOFENAC
| 1.0908
| 0.9697
| 1.03025
|
SCB-36619872
|
MNIPYSSQXLZQLJ-UHFFFAOYSA-N
|
aceclofenac
| 71,771
|
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl
|
c1ccc(Nc2ccccc2)cc1
| 353.022163
| 3.9073
| 75.63
| true
| false
| false
|
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
|
ACEDAPSONE
| 0.93625
| 1.3047
| 1.120475
|
SCB-86123539
|
AMTPYFGPPVFBBI-UHFFFAOYSA-N
|
acedapsone
| 6,477
|
CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
|
O=S(=O)(c1ccccc1)c1ccccc1
| 332.083078
| 2.4362
| 92.34
| true
| false
| false
|
CC(=O)Nc1ccc(C(=O)O)cc1
|
ACEDOBEN
| 1.1451
| 1.003
| 1.07405
|
SCB-68922618
|
QCXJEYYXVJIFCE-UHFFFAOYSA-N
|
p-acetamidobenzoic acid
| 19,266
|
CC(=O)Nc1ccc(C(=O)O)cc1
|
c1ccccc1
| 179.058243
| 1.3432
| 66.4
| true
| false
| false
|
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
|
ACEFYLLINE
| 0.97685
| 1.0632
| 1.020025
|
SCB-34564053
|
HCYFGRCYSCXKNQ-UHFFFAOYSA-N
|
acefylline
| 69,550
|
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
|
O=c1[nH]c(=O)c2[nH]cnc2[nH]1
| 238.070205
| -1.4817
| 99.12
| true
| false
| false
|
CC(=O)N[C@@H](CCC(N)=O)C(=O)O
|
ACEGLUTAMIDE
| 0.97605
| 0.95942
| 0.967735
|
SCB-21532680
|
KSMRODHGGIIXDV-YFKPBYRVSA-N
|
aceglutamide
| 182,230
|
CC(=O)N[C@@H](CCC(N)=O)C(=O)O
| null | 188.079707
| -1.1588
| 109.49
| true
| false
| false
|
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
|
ACEMETACIN
| 1.2182
| 1.2522
| 1.2352
|
SCB-68924188
|
FSQKKOOTNAMONP-UHFFFAOYSA-N
|
acemetacin
| 1,981
|
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
|
O=C(c1ccccc1)n1ccc2ccccc21
| 415.082265
| 3.47052
| 94.83
| true
| false
| false
|
CC(=O)N[C@@H]1[C@@H](O)C[C@@](O)(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO
|
ACENEURAMIC ACID
| 0.94974
| 0.94239
| 0.946065
|
SCB-58430246
|
SQVRNKJHWKZAKO-PFQGKNLYSA-N
|
n-acetyl-beta-neuraminic acid
| 445,063
|
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](O)(C(=O)O)C[C@@H]1O
|
C1CCOCC1
| 309.105981
| -3.8718
| 176.78
| true
| false
| false
|
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
|
ACEPROMAZINE MALEATE
| 0.84049
| 0.8043
| 0.822395
|
SCB-72535110
|
FQRHOOHLUYHMGG-UHFFFAOYSA-N
|
3-(2-acetylphenothiazin-10-yl)propyl-dimethylazanium;4-hydroxy-4-oxobut-2-enoate
| 74,895,434
|
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2.O=C(O)/C=C\C(=O)O
|
c1ccc2c(c1)Nc1ccccc1S2
| 442.156243
| 4.1554
| 98.15
| true
| false
| false
|
CC(=O)Nc1ccc(O)cc1
|
ACETAMINOPHEN
| 0.98619
| 1.0325
| 1.009345
|
SCB-40270045
|
RZVAJINKPMORJF-UHFFFAOYSA-N
|
acetaminophen
| 1,983
|
CC(=O)Nc1ccc(O)cc1
|
c1ccccc1
| 151.063329
| 1.3506
| 49.33
| true
| false
| false
|
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
|
ACETAMINOSALOL
| 1.1262
| 1.3939
| 1.26005
|
SCB-71872805
|
TWIIVLKQFJBFPW-UHFFFAOYSA-N
|
acetaminosalol
| 1,984
|
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1
|
O=C(Oc1ccccc1)c1ccccc1
| 271.084458
| 2.5698
| 75.63
| true
| false
| false
|
CC(=O)Nc1ccccc1
|
ACETANILIDE
| 0.94974
| 0.91957
| 0.934655
|
SCB-63994574
|
FZERHIULMFGESH-UHFFFAOYSA-N
|
acetanilide
| 904
|
CC(=O)Nc1ccccc1
|
c1ccccc1
| 135.068414
| 1.645
| 29.1
| true
| false
| false
|
CC(=O)Nc1cc([As](=O)(O)O)ccc1O
|
ACETARSOL
| 1.0772
| 1.0536
| 1.0654
|
SCB-36938270
|
ODFJOVXVLFUVNQ-UHFFFAOYSA-N
|
acetarsol
| 1,985
|
CC(=O)Nc1cc([As](=O)(O)O)ccc1O
|
c1ccccc1
| 274.977494
| -1.0884
| 106.86
| true
| false
| false
|
CC(=O)Nc1nnc(S(N)(=O)=O)s1
|
ACETAZOLAMIDE
| 1.0962
| 0.91893
| 1.007565
|
SCB-63743403
|
BZKPWHYZMXOIDC-UHFFFAOYSA-N
|
acetazolamide
| 1,986
|
CC(=O)Nc1nnc(S(N)(=O)=O)s1
|
c1nncs1
| 221.988132
| -0.8561
| 115.04
| true
| false
| false
|
CC(=O)NO
|
ACETOHYDROXAMIC ACID
| 1.1412
| 1.0831
| 1.11215
|
SCB-16065141
|
RRUDCFGSUDOHDG-UHFFFAOYSA-N
|
acetohydroxamic acid
| 1,990
|
CC(=O)NO
| null | 75.032028
| -0.4883
| 49.33
| true
| false
| false
|
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O
|
ACETOPHENAZINE MALEATE
| 0.97423
| 0.88476
| 0.929495
|
SCB-61514603
|
JVMBOHDUHCHGOE-UHFFFAOYSA-N
|
but-2-enedioic acid;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone
| 21,941
|
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2.O=C(O)/C=C\C(=O)O
|
c1ccc2c(c1)Sc1ccccc1N2CCCN1CCNCC1
| 527.209007
| 3.2037
| 121.62
| true
| false
| false
|
COc1cc(C(C)=O)cc(OC)c1O
|
ACETOSYRINGONE
| 0.91798
| 1.1263
| 1.02214
|
SCB-11172281
|
OJOBTAOGJIWAGB-UHFFFAOYSA-N
|
acetosyringone
| 17,198
|
COc1cc(C(C)=O)cc(OC)c1O
|
c1ccccc1
| 196.073559
| 1.612
| 55.76
| true
| false
| false
|
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
|
ACETRIAZOIC ACID
| 1.0951
| 1.0129
| 1.054
|
SCB-48407693
|
GNOGSFBXBWBTIG-UHFFFAOYSA-N
|
acetrizoic acid
| 6,806
|
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I
|
c1ccccc1
| 556.748187
| 3.157
| 66.4
| true
| false
| false
|
COc1cc(C)c(C(=O)O)c(OC(C)=O)c1
|
ACETYL EVERNINIC ACID
| 1.1921
| 1.307
| 1.24955
|
SCB-16120610
|
URQLZJHAKAZWEI-UHFFFAOYSA-N
|
2-acetyloxy-4-methoxy-6-methylbenzoic acid
| 121,219,704
|
COc1cc(C)c(C(=O)O)c(OC(C)=O)c1
|
c1ccccc1
| 224.068473
| 1.62712
| 72.83
| true
| false
| false
|
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
|
ACETYL HYMETOCHROME
| 0.91816
| 0.87005
| 0.894105
|
SCB-66727207
|
HXVZGASCDAGAPS-UHFFFAOYSA-N
|
4-methylumbelliferyl acetate
| 366
|
CC(=O)Oc1ccc2c(C)cc(=O)oc2c1
|
O=c1ccc2ccccc2o1
| 218.057909
| 2.02672
| 56.51
| true
| false
| false
|
CC(=O)OC(CC(=O)O)[N+](C)(C)C.[Cl-]
|
ACETYLCARNITINE
| 0.92853
| 1.3154
| 1.121965
|
SCB-58719504
|
IUAKEEBDYHRVOD-UHFFFAOYSA-N
|
(1-acetyloxy-2-carboxyethyl)-trimethylazanium chloride
| 5,702,196
|
CC(=O)OC(CC(=O)O)[N+](C)(C)C.[Cl-]
| null | 225.076786
| -2.9395
| 63.6
| true
| false
| false
|
CC(=O)OCC[N+](C)(C)C.[Cl-]
|
ACETYLCHOLINE CHLORIDE
| 1.1355
| 1.112
| 1.12375
|
SCB-45653606
|
JUGOREOARAHOCO-UHFFFAOYSA-M
|
acetylcholine chloride
| 6,060
|
CC(=O)OCC[N+](C)(C)C.[Cl-]
| null | 181.086956
| -2.7403
| 26.3
| true
| false
| false
|
CC(=O)N[C@@H](CS)C(=O)O
|
ACETYLCYSTEINE
| 0.95102
| 1.0256
| 0.98831
|
SCB-65119568
|
PWKSKIMOESPYIA-BYPYZUCNSA-N
|
n-acetyl-l-cysteine
| 12,035
|
CC(=O)N[C@@H](CS)C(=O)O
| null | 163.030314
| -0.4945
| 66.4
| true
| false
| false
|
CC(=O)Oc1ccccc1C(=O)Nc1ccccc1
|
ACETYLSALICYLANILIDE
| 0.95925
| 0.99804
| 0.978645
|
SCB-10256550
|
LFQKSSGMPCWSPD-UHFFFAOYSA-N
|
acetic acid [2-[anilino(oxo)methyl]phenyl] ester
| 3,364,609
|
CC(=O)Oc1ccccc1C(=O)Nc1ccccc1
|
O=C(Nc1ccccc1)c1ccccc1
| 255.089543
| 2.8642
| 55.4
| true
| false
| false
|
CC(=O)NCCCCCC(=O)O
|
ACEXAMIC ACID
| 1.0902
| 0.84661
| 0.968405
|
SCB-93677041
|
WDSCBUNMANHPFH-UHFFFAOYSA-N
|
6-acetylaminocaproic acid
| 2,005
|
CC(=O)NCCCCCC(=O)O
| null | 173.105193
| 0.7675
| 66.4
| true
| false
| false
|
COc1cc(C)c(/C=C/C=C/C=C/C=C/C(=O)O)c(C)c1C
|
ACITRETIN
| 1.1789
| 1.0831
| 1.131
|
SCB-91504517
|
CVIWFCMUUNYSFR-UHFFFAOYSA-N
|
9-(4-methoxy-2,3,6-trimethylphenyl)-2,4,6,8-nonatetraenoic acid
| 53,742,120
|
COc1cc(C)c(/C=C/C=C/C=C/C=C/C(=O)O)c(C)c1C
|
c1ccccc1
| 298.156895
| 4.38686
| 46.53
| true
| false
| false
|
O=C(O)/C=C(\CC(=O)O)C(=O)O
|
ACONITIC ACID
| 1.1605
| 0.95501
| 1.057755
|
SCB-69927666
|
GTZCVFVGUGFEME-UHFFFAOYSA-N
|
aconitic acid
| 309
|
O=C(O)/C=C(\CC(=O)O)C(=O)O
| null | 174.016438
| -0.4433
| 111.9
| true
| false
| false
|
CC(=O)Nc1ccc(CC(=O)O)cc1
|
ACTARIT
| 1.1926
| 0.94314
| 1.06787
|
SCB-67036774
|
MROJXXOCABQVEF-UHFFFAOYSA-N
|
actarit
| 2,018
|
CC(=O)Nc1ccc(CC(=O)O)cc1
|
c1ccccc1
| 193.073893
| 1.2721
| 66.4
| true
| false
| false
|
CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+]
|
ACTINOQUINOL SODIUM
| 0.95311
| 0.97555
| 0.96433
|
SCB-80657953
|
KGBPIIYKHSGTAJ-UHFFFAOYSA-M
|
actinoquinol sodium
| 23,675,748
|
CCOc1ccc(S(=O)(=O)[O-])c2cccnc12.[Na+]
|
c1ccc2ncccc2c1
| 275.022823
| -1.4584
| 79.32
| true
| false
| false
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.