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Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
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22060774
 
#1

Molcan: methotrexate
Toronto Research Chemicals: H945925
Tractus: TRA0061122
HMDB Drug: HMDB61104
HMDB Drug Metabolites: HMDB61104...8 total

ref: mol2, SDF, SMILES, flexibase
-2.52,6,-128.06,7,14,-1, 469.438, 9
mid: mol2, SDF, SMILES, flexibase
-2.06,1.11,-178.14,5,14,-3, 467.422, 9
mid: mol2, SDF, SMILES, flexibase
-2.52,5.48,-119.99,6,14,-2, 468.43, 9
lo: mol2, SDF, SMILES, flexibase
-2.52,1.06,-73,7,14,-1, 469.438, 9

Similar to: 22060777,
5116499
 
#2

Sigma Aldrich (Building Blocks): UC431|SIGMA
Tetrahedron Building Blocks: TS64309
Toronto Research Chemicals: H948425
ChEMBL19: CHEMBL2074876
HMDB Drug: HMDB61090...8 total

ref: mol2, SDF, SMILES, flexibase
2.61,5.16,-32.8,2,4,1, 342.781, 1
mid: mol2, SDF, SMILES, flexibase
2.61,4.7,-12.04,1,4,0, 341.773, 1

Similar to: 6694446, 6694447, 34588186, 38494715, 38494717, ... 24 in total.
13282290
 
#3

Sigma Aldrich (Building Blocks): UC431|SIGMA
Tetrahedron Building Blocks: TS64309
Toronto Research Chemicals: H948425
ChEMBL19: CHEMBL2074876
HMDB Drug: HMDB61090...8 total

95618848
 
#4

HMDB Drug: HMDB61068
HMDB Drug Metabolites: HMDB61068
Human Metabolome Database: HMDB61068
Urine Metabolome: HMDB61068
96077896
 
#5

Urine Metabolome: HMDB61030
ref: mol2, SDF, SMILES, flexibase
3.35,-1.36,-8.2,3,5,0, 374.525, 2
96077895
 
#6

Urine Metabolome: HMDB61030
ref: mol2, SDF, SMILES, flexibase
3.35,-1.44,-7.79,3,5,0, 374.525, 2
96077894
 
#7

Urine Metabolome: HMDB61015
ref: mol2, SDF, SMILES, flexibase
5.15,9.49,-56.27,4,8,-1, 573.641, 12
lo: mol2, SDF, SMILES, flexibase
5.15,7.51,-20.24,5,8,0, 574.649, 12
96077893
 
#8

Urine Metabolome: HMDB61015
ref: mol2, SDF, SMILES, flexibase
5.15,8.52,-56.37,4,8,-1, 573.641, 12
lo: mol2, SDF, SMILES, flexibase
5.15,6.54,-20.7,5,8,0, 574.649, 12
89224316
 
#9

AK Scientific: Z3113, Y0384, 0283AB
Apexmol Building Blocks: AM84603
Ark Pharm Building Blocks: AK-93502, AK102292
Aromalake BB: LS30277
Bide Pharmatech BB: BD221324...23 total

hi: mol2, SDF, SMILES, flexibase
2.33,4.39,-3.59,1,1,0, 182.288, 1
95932071
 
#10

AK Scientific: Y7840
Ark Pharm Building Blocks: AK-61019
BioSynth: W-206079
BOC Sciences BB: 1750-45-4
Chembo Pharma: KB-45544...10 total

34303655
 
#11

Toronto Research Chemicals: H969980
HMDB Drug: HMDB60982
HMDB Drug Metabolites: HMDB60982
Human Metabolome Database: HMDB60982
PubChem: 14475217...6 total

ref: mol2, SDF, SMILES, flexibase
1.12,-2.18,-39.96,5,8,1, 365.435, 7
mid: mol2, SDF, SMILES, flexibase
1.12,-2.09,-58.19,3,8,-1, 363.419, 7
mid: mol2, SDF, SMILES, flexibase
1.12,-2.51,-13.27,4,8,0, 364.427, 7
mid: mol2, SDF, SMILES, flexibase
1.12,-2.65,-14.38,4,8,0, 364.427, 7
21981361
 
#12

Molcan: rosiglitazone
Toronto Research Chemicals: H953440
Tractus: TRA0045424
HMDB Drug: HMDB60981
HMDB Drug Metabolites: HMDB60981...8 total

ref: mol2, SDF, SMILES, flexibase
2.30,4.49,-39.58,3,7,1, 374.442, 7
mid: mol2, SDF, SMILES, flexibase
2.30,5.19,-31.29,2,7,0, 373.434, 7
mid: mol2, SDF, SMILES, flexibase
2.30,4.2,-14.94,2,7,0, 373.434, 7
hi: mol2, SDF, SMILES, flexibase
2.30,5.15,-54.43,1,7,-1, 372.426, 7
21981363
 
#13

Molcan: rosiglitazone
Toronto Research Chemicals: H953440
Tractus: TRA0045424
HMDB Drug: HMDB60981
HMDB Drug Metabolites: HMDB60981...8 total

ref: mol2, SDF, SMILES, flexibase
2.30,4.44,-39.43,3,7,1, 374.442, 7
mid: mol2, SDF, SMILES, flexibase
2.30,5.16,-31.5,2,7,0, 373.434, 7
mid: mol2, SDF, SMILES, flexibase
2.30,4.16,-14.85,2,7,0, 373.434, 7
hi: mol2, SDF, SMILES, flexibase
2.30,5.15,-57,1,7,-1, 372.426, 7
575
 
#14

Bosche Scientific: O5756
Sigma Aldrich (Building Blocks): O1755|SIGMA, O5254|SIGMA, O1381|SIGMA
Tetrahedron Building Blocks: TS54977
Toronto Research Chemicals: O845702, O845700
BindingDB.org: 85031...77 total

ref: mol2, SDF, SMILES, flexibase
1.84,1.04,-8.23,2,4,0, 286.718, 1
hi: mol2, SDF, SMILES, flexibase
2.02,-1.08,-50.39,1,4,-1, 285.71, 1

Similar to: 509440,
509440
 
#15

Bosche Scientific: O5756
IBScreen Bioactives: Bio-0749
Sigma Aldrich (Building Blocks): O1755|SIGMA, O5254|SIGMA, O1381|SIGMA
Tetrahedron Building Blocks: TS54977
Toronto Research Chemicals: O845702...79 total

ref: mol2, SDF, SMILES, flexibase
1.84,2.21,-11.02,2,4,0, 286.718, 1
hi: mol2, SDF, SMILES, flexibase
2.02,0.08,-55.63,1,4,-1, 285.71, 1

Similar to: 32264262, 33580797, 39240815, 39240816, ... 5 in total.
1233
 
#16

eMolecules: 1946991
AK Scientific: 7651AA
AKOS: AKOS003661804
Aldrich CPR: S392502|ALDRICH
Ark Pharm Building Blocks: AK-54950...52 total

ref: mol2, SDF, SMILES, flexibase
0.90,7.06,-25.38,5,5,1, 252.729, 1
lo: mol2, SDF, SMILES, flexibase
1.16,6.71,-4.72,4,5,0, 251.721, 1
5933892
 
#17

BOC Sciences BB: 22316-55-8
Toronto Research Chemicals: D291540, D291542
Tractus: TRA0160488
ChemDB: 7606192
HMDB Drug: HMDB60970...14 total

ref: mol2, SDF, SMILES, flexibase
2.98,6.65,-11.15,1,4,0, 286.718, 1
hi: mol2, SDF, SMILES, flexibase
3.41,5.42,-48.18,1,4,-1, 285.71, 1

Similar to: 34613868, 40162759, 40162771,
2512178
 
#18

ChemMol: 30105026
APIChem: AC-15965
Bosche Scientific: H3559
Element Store BB: b2star-61837-65-8
Sigma Aldrich (Building Blocks): H146|ALDRICH...29 total

ref: mol2, SDF, SMILES, flexibase
1.23,1.74,-8.92,2,5,0, 234.255, 2

Similar to: 5923859,
5923859
 
#19

ChemMol: 30105026
APIChem: AC-15965
Bosche Scientific: H3559
Element Store BB: b2star-61837-65-8
FineTech: FT-0604484...32 total

ref: mol2, SDF, SMILES, flexibase
1.23,1.83,-9.39,2,5,0, 234.255, 2

Similar to: 2512178,
11536302
 
#20

ChemMol: 30105071
eMolecules: 1195971, 49401909
Molport: MolPort-001-495-989, MolPort-027-851-265
AKOS: AKOS000263617
APIChem: AC-16032...63 total

ref: mol2, SDF, SMILES, flexibase
1.46,2.34,-7.44,2,4,0, 204.229, 2
hi: mol2, SDF, SMILES, flexibase
1.65,-0.33,-44.3,1,4,-1, 203.221, 2

Similar to: 34459174, 546,
22057192
 
#21

Toronto Research Chemicals: D441650
Tractus: TRA0023714
HMDB Drug: HMDB60966
HMDB Drug Metabolites: HMDB60966
Human Metabolome Database: HMDB60966...10 total

ref: mol2, SDF, SMILES, flexibase
0.71,2,-49.44,5,5,1, 260.317, 4

Similar to: 36373774, 38438730, 38438731, 39023333, ... 7 in total.
38683574
 
#22

Toronto Research Chemicals: H953420
HMDB Drug: HMDB60962
HMDB Drug Metabolites: HMDB60962
Human Metabolome Database: HMDB60962
PubChem: 10379478...6 total

ref: mol2, SDF, SMILES, flexibase
3.85,4.46,-35.19,3,4,1, 291.415, 4
hi: mol2, SDF, SMILES, flexibase
2.72,4.63,-9.95,2,4,0, 290.407, 4
hi: mol2, SDF, SMILES, flexibase
3.85,1.39,-5.08,2,4,0, 290.407, 4
hi: mol2, SDF, SMILES, flexibase
3.85,2.33,-4.9,2,4,0, 290.407, 4

Similar to: 30731123,
21981256
 
#23

Toronto Research Chemicals: H948450
HMDB Drug: HMDB60957
HMDB Drug Metabolites: HMDB60957
Human Metabolome Database: HMDB60957
Urine Metabolome: HMDB60957...5 total

ref: mol2, SDF, SMILES, flexibase
2.64,3.49,-34.69,2,4,1, 282.367, 0
mid: mol2, SDF, SMILES, flexibase
2.64,5.97,-103.84,3,4,2, 283.375, 0
mid: mol2, SDF, SMILES, flexibase
2.64,6.73,-77.57,2,4,1, 282.367, 0
mid: mol2, SDF, SMILES, flexibase
2.64,5.75,-43.28,2,4,1, 282.367, 0
mid: mol2, SDF, SMILES, flexibase
2.64,4.24,-21.42,1,4,0, 281.359, 0
hi: mol2, SDF, SMILES, flexibase
2.64,3.28,-9.67,1,4,0, 281.359, 0
21981252
 
#24

Element Store BB: b2star-61337-68-6
Toronto Research Chemicals: D292074
HMDB Drug: HMDB60956
HMDB Drug Metabolites: HMDB60956
Human Metabolome Database: HMDB60956...8 total

ref: mol2, SDF, SMILES, flexibase
2.12,6.54,-104.61,3,3,2, 253.349, 0
mid: mol2, SDF, SMILES, flexibase
2.12,6.31,-45.92,2,3,1, 252.341, 0
hi: mol2, SDF, SMILES, flexibase
2.12,4.9,-7.7,1,3,0, 251.333, 0
21981254
 
#25

Element Store BB: b2star-61337-68-6
Toronto Research Chemicals: D292074
HMDB Drug: HMDB60956
HMDB Drug Metabolites: HMDB60956
Human Metabolome Database: HMDB60956...8 total

ref: mol2, SDF, SMILES, flexibase
2.12,6.52,-104.62,3,3,2, 253.349, 0
mid: mol2, SDF, SMILES, flexibase
2.12,6.31,-45.97,2,3,1, 252.341, 0
hi: mol2, SDF, SMILES, flexibase
2.12,4.88,-6.27,1,3,0, 251.333, 0
95619129
 
#26

HMDB Drug: HMDB60949
Urine Metabolome: HMDB60949
ref: mol2, SDF, SMILES, flexibase
2.26,0.86,-9.34,2,6,0, 292.213, 4
96077892
 
#27

Alfa Chemistry (Depleted): ACM16541198
SMPDB Small Molecule Pathway Database: HMDB60874
Urine Metabolome: HMDB60874
95618654
 
#28

HMDB Drug: HMDB60781
HMDB Drug Metabolites: HMDB60781
Human Metabolome Database: HMDB60781
Urine Metabolome: HMDB60781
95618653
 
#29

HMDB Drug: HMDB60781
HMDB Drug Metabolites: HMDB60781
Human Metabolome Database: HMDB60781
Urine Metabolome: HMDB60781
95618652
 
#30

HMDB Drug: HMDB60781
HMDB Drug Metabolites: HMDB60781
Human Metabolome Database: HMDB60781
Urine Metabolome: HMDB60781
95618651
 
#31

HMDB Drug: HMDB60781
HMDB Drug Metabolites: HMDB60781
Human Metabolome Database: HMDB60781
Urine Metabolome: HMDB60781
96077891
 
#32

Urine Metabolome: HMDB60780
12501706
 
#33

FineTech: FT-0609592
Sigma Aldrich (Building Blocks): 77404|SIGMA
Tetrahedron Building Blocks: TS82860
Alfa Chemistry (Depleted): ACM178451611
BindingDB.org: 50164644...16 total


Similar to: 13508937, 31976632, 31976633, 31976634, 31996894, ... 21 in total.
96077890
 
#34

Sigma Aldrich (Building Blocks): 77404|SIGMA
Alfa Chemistry (Depleted): ACM178451611
BindingDB.org: 50164644
BOC Sciences BB (Depleted): 132619-65-9
ChEMBL19: CHEMBL1383...8 total

13508939
 
#35

FineTech: FT-0609592
Sigma Aldrich (Building Blocks): 77404|SIGMA
Tetrahedron Building Blocks: TS82860
Alfa Chemistry (Depleted): ACM178451611
BindingDB.org: 50164644...17 total


Similar to: 31540512, 31540517, 31540523, 31540528, 31976632, ... 24 in total.
96077889
 
#36

Ark Pharm Building Blocks: AK-27260
Molport BB: MolPort-039-010-515
Fluorochem (Depleted): 364243
Urine Metabolome: HMDB60725
ref: mol2, SDF, SMILES, flexibase
2.78,2.69,-7.24,2,3,0, 232.327, 2
96077888
 
#37

Urine Metabolome: HMDB60724
96077887
 
#38

Urine Metabolome: HMDB60721
96077886
 
#39

Urine Metabolome: HMDB60713
96077885
 
#40

Urine Metabolome: HMDB60713
96077884
 
#41

Urine Metabolome: HMDB60713
96077883
 
#42

ChEMBL19: CHEMBL1319
SMPDB Small Molecule Pathway Database: HMDB60690
Urine Metabolome: HMDB60690
96077882
 
#43

SMPDB Small Molecule Pathway Database: HMDB60686
Urine Metabolome: HMDB60686
96077881
 
#44

Urine Metabolome: HMDB60660
95671378
 
#45

Individual Suppliers: C25722621
KEGG-C via PubChem: C02812
Urine Metabolome: HMDB60649
ref: mol2, SDF, SMILES, flexibase
-5.24,-5.98,-122.09,2,9,0, 255.18, 4
33943613
 
#46

ChEMBL12: CHEMBL1232988
HMDB Drug: HMDB60639
HMDB Drug Metabolites: HMDB60639
Human Metabolome Database: HMDB60639
Protein Databank: GCQ...7 total

95619119
 
#47

BioSynth: W-200827
Alfa Chemistry (Depleted): ACM110988868
ChEMBL19: CHEMBL1201383
HMDB Drug: HMDB60638
Human Metabolome Database: HMDB60638...7 total

13546274
 
#48

BioSynth: W-200827
Toronto Research Chemicals: G305020
Alfa Chemistry (Depleted): ACM110988868
ChEMBL19: CHEMBL1201383
HMDB Drug: HMDB60638...9 total

95749645
 
#49

Leadscope via PubChem: LS-94095
Urine Metabolome: HMDB60586
ref: mol2, SDF, SMILES, flexibase
1.41,-5.84,-24.06,7,13,0, 641.548, 7
95749643
 
#50

Leadscope via PubChem: LS-94095
Urine Metabolome: HMDB60586
ref: mol2, SDF, SMILES, flexibase
1.41,-5.45,-24.22,7,13,0, 641.548, 7
95618570
 
#51

HMDB Drug: HMDB60586
HMDB Drug Metabolites: HMDB60586
Human Metabolome Database: HMDB60586
Leadscope via PubChem: LS-94095
Urine Metabolome: HMDB60586...5 total

ref: mol2, SDF, SMILES, flexibase
1.41,-5.53,-25.73,7,13,0, 641.548, 7
95618569
 
#52

HMDB Drug: HMDB60586
HMDB Drug Metabolites: HMDB60586
Human Metabolome Database: HMDB60586
Leadscope via PubChem: LS-94095
Urine Metabolome: HMDB60586...5 total

ref: mol2, SDF, SMILES, flexibase
1.41,-5.08,-25.43,7,13,0, 641.548, 7
95618568
 
#53

HMDB Drug: HMDB60581
HMDB Drug Metabolites: HMDB60581
Human Metabolome Database: HMDB60581
Urine Metabolome: HMDB60581
ref: mol2, SDF, SMILES, flexibase
-4.56,2.66,-72.61,4,16,0, 684.7, 10
mid: mol2, SDF, SMILES, flexibase
-4.56,-0.76,-50.41,5,16,1, 685.708, 10
mid: mol2, SDF, SMILES, flexibase
-4.56,-0.23,-54.92,5,16,1, 685.708, 10
mid: mol2, SDF, SMILES, flexibase
-4.56,2.68,-52.47,5,16,1, 685.708, 10
mid: mol2, SDF, SMILES, flexibase
-4.56,3.03,-51.31,5,16,1, 685.708, 10
hi: mol2, SDF, SMILES, flexibase
-4.56,1,-115.83,3,16,-1, 683.692, 10
hi: mol2, SDF, SMILES, flexibase
-4.56,1.63,-148.11,3,16,-1, 683.692, 10
hi: mol2, SDF, SMILES, flexibase
-4.56,4.45,-132.91,3,16,-1, 683.692, 10
hi: mol2, SDF, SMILES, flexibase
-4.56,4.88,-139.45,3,16,-1, 683.692, 10
24530552
 
#54

BioSynth: W-200776
Sigma Aldrich (Building Blocks): U5252|SIGMA
BindingDB.org: 50209660
Biocyc via PubChem: UDP-N-ACETYL-GALACTOSAMINE
ChEBI: CHEBI:57847...24 total

ref: mol2, SDF, SMILES, flexibase
-5.18,-12.22,-154.65,7,20,-2, 605.339, 10

Similar to: 33979222, 33979224, 33979225, 44093509, ... 4 in total.
94437813
 
#55

E. coli Metabolome Database: ECMDB20199
Human Metabolome Database: HMDB60521
Urine Metabolome: HMDB60521
ref: mol2, SDF, SMILES, flexibase
-5.69,-19.45,-126.84,14,19,1, 722.868, 10
hi: mol2, SDF, SMILES, flexibase
-5.69,-20.05,-116.61,12,19,-1, 720.852, 10
hi: mol2, SDF, SMILES, flexibase
-5.69,-19.77,-117.52,13,19,0, 721.86, 10
hi: mol2, SDF, SMILES, flexibase
-5.69,-19.75,-117.65,13,19,0, 721.86, 10
hi: mol2, SDF, SMILES, flexibase
-5.69,-22.84,-109.34,12,19,-1, 720.852, 10
hi: mol2, SDF, SMILES, flexibase
-5.69,-22.54,-111.32,13,19,0, 721.86, 10
hi: mol2, SDF, SMILES, flexibase
-5.69,-22.54,-118.29,13,19,0, 721.86, 10
95626241
 
#56

Human Metabolome Database: HMDB60520
Urine Metabolome: HMDB60520
ref: mol2, SDF, SMILES, flexibase
-5.74,-19.11,-140.59,14,19,1, 724.884, 27
hi: mol2, SDF, SMILES, flexibase
-5.74,-23.02,-195.5,12,19,-3, 720.852, 27
hi: mol2, SDF, SMILES, flexibase
-5.74,-22.7,-173.46,13,19,-2, 721.86, 27
hi: mol2, SDF, SMILES, flexibase
-5.74,-22.7,-169.89,13,19,-2, 721.86, 27
hi: mol2, SDF, SMILES, flexibase
-5.74,-22.31,-202.1,12,19,-3, 720.852, 27
hi: mol2, SDF, SMILES, flexibase
-5.74,-22,-174.82,13,19,-2, 721.86, 27
hi: mol2, SDF, SMILES, flexibase
-5.74,-18.65,-225.19,12,19,-3, 720.852, 27
hi: mol2, SDF, SMILES, flexibase
-5.74,-18.35,-204.2,13,19,-2, 721.86, 27
hi: mol2, SDF, SMILES, flexibase
-5.74,-18.38,-203.49,13,19,-2, 721.86, 27
30728770
 
#57

Enolase via KEGG (EFI): C14871_3
E. coli Metabolome Database: ECMDB20189
Human Metabolome Database: HMDB60507
KEGG via PubChem: C14871
KEGG-C via PubChem: C14871...7 total

ref: mol2, SDF, SMILES, flexibase
-4.81,-4.31,-90.09,5,10,-1, 348.357, 12
hi: mol2, SDF, SMILES, flexibase
-4.81,-4.65,-106.71,4,10,-2, 347.349, 12
hi: mol2, SDF, SMILES, flexibase
-4.81,-6.51,-108.68,4,10,-2, 347.349, 12
hi: mol2, SDF, SMILES, flexibase
-4.81,-5.32,-103.54,4,10,-2, 347.349, 12
hi: mol2, SDF, SMILES, flexibase
-4.81,-5.86,-128.02,4,10,-2, 347.349, 12
hi: mol2, SDF, SMILES, flexibase
-4.96,0.29,-93.3,4,10,-2, 347.349, 12

Similar to: 34356874, 34356876, 34356877, 34395382, 34395383, ... 20 in total.
30728733
 
#58

E. coli Metabolome Database: ECMDB20188
KEGG via PubChem: C14861
KEGG-C via PubChem: C14861
PubChem: 11954070
Urine Metabolome: HMDB60506...5 total

ref: mol2, SDF, SMILES, flexibase
-4.43,-5.74,-92.69,6,10,-1, 419.263, 12
hi: mol2, SDF, SMILES, flexibase
-4.65,-1.86,-146.83,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-5.18,-180.78,4,10,-3, 417.247, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-4.83,-140.97,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-6.05,-110.44,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.65,0.03,-158.88,4,10,-3, 417.247, 12
hi: mol2, SDF, SMILES, flexibase
-4.65,-0.34,-100.44,5,10,-2, 418.255, 12
30728737
 
#59

E. coli Metabolome Database: ECMDB20188
Human Metabolome Database: HMDB60506
KEGG via PubChem: C14861
KEGG-C via PubChem: C14861
PubChem: 11954070...6 total

ref: mol2, SDF, SMILES, flexibase
-4.43,-5.59,-92.03,6,10,-1, 419.263, 12
hi: mol2, SDF, SMILES, flexibase
-4.65,-0.48,-100.8,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.65,0.09,-155.67,4,10,-3, 417.247, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-7.11,-128.5,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-5.97,-135.68,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-6.32,-168.9,4,10,-3, 417.247, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-5.82,-100.87,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-5.5,-147.06,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-5.86,-182.33,4,10,-3, 417.247, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-6.91,-110.25,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-6.69,-142.91,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-7.04,-177.22,4,10,-3, 417.247, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-5.9,-109.45,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-4.77,-145.51,5,10,-2, 418.255, 12
hi: mol2, SDF, SMILES, flexibase
-4.43,-5.12,-190.52,4,10,-3, 417.247, 12
hi: mol2, SDF, SMILES, flexibase
-4.65,-1.88,-141.42,5,10,-2, 418.255, 12
30728747
 
#60

Enolase via KEGG (EFI): C14864_3
ChemDB: 7647237
E. coli Metabolome Database: ECMDB20187
Human Metabolome Database: HMDB60505
KEGG via PubChem: C14864...9 total

ref: mol2, SDF, SMILES, flexibase
-4.46,-3.63,-106.47,5,10,-1, 382.802, 12
hi: mol2, SDF, SMILES, flexibase
-4.46,-4.34,-111.64,4,10,-2, 381.794, 12
hi: mol2, SDF, SMILES, flexibase
-4.46,-5.42,-117.81,4,10,-2, 381.794, 12
hi: mol2, SDF, SMILES, flexibase
-4.46,-4.26,-108.94,4,10,-2, 381.794, 12
hi: mol2, SDF, SMILES, flexibase
-4.46,-5.54,-130.36,4,10,-2, 381.794, 12
hi: mol2, SDF, SMILES, flexibase
-4.67,1.26,-102.14,4,10,-2, 381.794, 12

Similar to: 31350707, 31350710, 31350713, 39283787, 39283788, ... 10 in total.
30728756
 
#61

Enolase via KEGG (EFI): C14868_7
American Custom Chemicals Corp.: HCH0141932
ChemDB: 7613475
E. coli Metabolome Database: ECMDB20186
Human Metabolome Database: HMDB60504...12 total

ref: mol2, SDF, SMILES, flexibase
-3.96,-2.56,-98.13,5,9,-1, 401.248, 11
hi: mol2, SDF, SMILES, flexibase
-3.96,-3.23,-105.44,4,9,-2, 400.24, 11
hi: mol2, SDF, SMILES, flexibase
-4.29,2.32,-101.54,4,9,-2, 400.24, 11

Similar to: 31361269, 50875527, 71758208, 71758209, ... 5 in total.
32837869
 
#62

ChEBI: CHEBI:44887
Human Metabolome Database: HMDB05327, HMDB60501
Protein Databank: PEE
Urine Metabolome: HMDB60501
94437811
 
#63

E. coli Metabolome Database: ECMDB20178
Human Metabolome Database: HMDB60494
Urine Metabolome: HMDB60494
ref: mol2, SDF, SMILES, flexibase
-4.16,-11.31,-59.26,5,11,-1, 363.343, 7
94437810
 
#64

E. coli Metabolome Database: ECMDB20176
Human Metabolome Database: HMDB60493
Urine Metabolome: HMDB60493
ref: mol2, SDF, SMILES, flexibase
-2.34,-7.9,-56.55,4,9,-1, 292.264, 5
94437809
 
#65

E. coli Metabolome Database: ECMDB20176
Human Metabolome Database: HMDB60493
Urine Metabolome: HMDB60493
ref: mol2, SDF, SMILES, flexibase
-2.34,-7.78,-56.05,4,9,-1, 292.264, 5
83923877
 
#66

Biocyc via PubChem: GDP-TP
ChEBI: CHEBI:71477, CHEBI:60028, CHEBI:16690
E. coli Metabolome Database: ECMDB20156
Human Metabolome Database: HMDB60480
KEGG via PubChem: C04494...11 total

ref: mol2, SDF, SMILES, flexibase
-5.46,-4.39,-438.13,6,25,-5, 678.099, 12
mid: mol2, SDF, SMILES, flexibase
-5.46,-3.23,-597.56,5,25,-6, 677.091, 12
mid: mol2, SDF, SMILES, flexibase
-5.46,-2.07,-760.7,4,25,-7, 676.083, 12
mid: mol2, SDF, SMILES, flexibase
-5.46,-3.23,-591.04,5,25,-6, 677.091, 12
hi: mol2, SDF, SMILES, flexibase
-5.35,-4.19,-862.7,3,25,-8, 675.075, 12
94437805
 
#67

E. coli Metabolome Database: ECMDB20154
Human Metabolome Database: HMDB60479
Urine Metabolome: HMDB60479
94437801
 
#68

E. coli Metabolome Database: ECMDB20151
Human Metabolome Database: HMDB60478
Urine Metabolome: HMDB60478
ref: mol2, SDF, SMILES, flexibase
-5.09,-0.74,-82.87,4,8,-1, 242.211, 7
hi: mol2, SDF, SMILES, flexibase
-5.09,-1.02,-102.62,3,8,-2, 241.203, 7
hi: mol2, SDF, SMILES, flexibase
-5.09,-2.2,-104.15,3,8,-2, 241.203, 7
94437800
 
#69

E. coli Metabolome Database: ECMDB20150
Human Metabolome Database: HMDB60477
Urine Metabolome: HMDB60477
ref: mol2, SDF, SMILES, flexibase
-3.75,-1.98,-53.28,4,6,0, 199.21, 6
hi: mol2, SDF, SMILES, flexibase
-3.75,-2.26,-47.03,3,6,-1, 198.202, 6
hi: mol2, SDF, SMILES, flexibase
-3.75,-3.15,-46.89,3,6,-1, 198.202, 6
13516426
 
#70

Biocyc via PubChem: CPD-9457
Human Metabolome Database: HMDB60469
KEGG via PubChem: C05859, C17435
KEGG-C via PubChem: C05859, C17435
Urine Metabolome: HMDB60469...7 total

18140538
 
#71

BioSynth: W-203611
Lab Seeker Building Blocks: SC-11325
StruChem BB: SC-11325
Alfa Chemistry (Depleted): ACM103213452
Biocyc via PubChem: CPD-531...51 total

ref: mol2, SDF, SMILES, flexibase
-4.15,-5.91,-138.59,4,9,-2, 258.119, 7
ref: mol2, SDF, SMILES, flexibase
-4.15,-7.63,-138.13,4,9,-2, 258.119, 7
mid: mol2, SDF, SMILES, flexibase
-4.15,-7.07,-49.41,5,9,-1, 259.127, 7
mid: mol2, SDF, SMILES, flexibase
-4.15,-8.53,-49.49,5,9,-1, 259.127, 7
lo: mol2, SDF, SMILES, flexibase
-4.15,-7.43,-58.23,5,9,-1, 259.127, 7
lo: mol2, SDF, SMILES, flexibase
-4.15,-8.79,-49.34,5,9,-1, 259.127, 7

Similar to: 31540017, 34550653, 1529963, 4097058, ... 4 in total.
30726228
 
#72

Enolase via KEGG (EFI): C07091_1
American Custom Chemicals Corp.: CHM0026435
Chembo Pharma: KB-70320
Chemstep: 32750
Tractus: TRA0063209...22 total

ref: mol2, SDF, SMILES, flexibase
-0.38,4.31,-54.71,0,3,-1, 113.092, 2

Similar to: 39347335, 157859, 12359924,
96077880
 
#73

Urine Metabolome: HMDB60431
ref: mol2, SDF, SMILES, flexibase
-4.56,-2.39,-121.61,6,16,-1, 634.596, 12
hi: mol2, SDF, SMILES, flexibase
-4.56,-2.67,-143.85,5,16,-2, 633.588, 12
96077879
 
#74

Urine Metabolome: HMDB60431
ref: mol2, SDF, SMILES, flexibase
-4.56,-2.94,-123.15,6,16,-1, 634.596, 12
hi: mol2, SDF, SMILES, flexibase
-4.56,-3.23,-141.92,5,16,-2, 633.588, 12
96077878
 
#75

Urine Metabolome: HMDB60431
ref: mol2, SDF, SMILES, flexibase
-4.56,-2.94,-122.98,6,16,-1, 634.596, 12
hi: mol2, SDF, SMILES, flexibase
-4.56,-3.23,-146.63,5,16,-2, 633.588, 12
30728712
 
#76

ChEBI: CHEBI:34479
E. coli Metabolome Database: ECMDB20110
KEGG via PubChem: C14856
KEGG-C via PubChem: C14856
PubChem: 11954069...6 total

ref: mol2, SDF, SMILES, flexibase
-1.41,8.37,-92.91,6,10,-1, 574.635, 11
hi: mol2, SDF, SMILES, flexibase
-1.04,2.65,-134.19,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.41,8.1,-108.02,5,10,-2, 573.627, 11

Similar to: 31502014, 31502018, 31502028, 31502032, ... 4 in total.
30728718
 
#77

ChEBI: CHEBI:34479
E. coli Metabolome Database: ECMDB20110
KEGG via PubChem: C14856
KEGG-C via PubChem: C14856
PubChem: 11954069...6 total

ref: mol2, SDF, SMILES, flexibase
-1.41,8.32,-95.25,6,10,-1, 574.635, 11
hi: mol2, SDF, SMILES, flexibase
-1.04,2.6,-130.3,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.41,8.05,-108.44,5,10,-2, 573.627, 11

Similar to: 31502014, 31502018, 31502028, 31502032, ... 4 in total.
30728723
 
#78

ChEBI: CHEBI:34479
E. coli Metabolome Database: ECMDB20110
KEGG via PubChem: C14856
KEGG-C via PubChem: C14856
PubChem: 11954069...6 total

ref: mol2, SDF, SMILES, flexibase
-1.41,8.32,-90.84,6,10,-1, 574.635, 11
hi: mol2, SDF, SMILES, flexibase
-1.04,2.6,-133.91,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.41,8.05,-106.66,5,10,-2, 573.627, 11

Similar to: 31502014, 31502018, 31502028, 31502032, ... 4 in total.
30728728
 
#79

ChEBI: CHEBI:34479
E. coli Metabolome Database: ECMDB20110
Human Metabolome Database: HMDB60423
KEGG via PubChem: C14856
KEGG-C via PubChem: C14856...7 total

ref: mol2, SDF, SMILES, flexibase
-1.41,8.63,-94.64,6,10,-1, 574.635, 11
hi: mol2, SDF, SMILES, flexibase
-1.04,2.9,-132.84,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.04,1.09,-127.26,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.04,1.9,-123.23,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.04,2.18,-117.34,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.41,8.36,-109.5,5,10,-2, 573.627, 11

Similar to: 31502014, 31502018, 31502028, 31502032, ... 4 in total.
30731261
 
#80

HMDB Drug: HMDB60411
HMDB Drug Metabolites: HMDB60411
Human Metabolome Database: HMDB60411
KEGG via PubChem: C16617
KEGG-C via PubChem: C16617...7 total

30731267
 
#81

HMDB Drug: HMDB60411
HMDB Drug Metabolites: HMDB60411
Human Metabolome Database: HMDB60411
KEGG via PubChem: C16617
KEGG-C via PubChem: C16617...7 total

30731273
 
#82

HMDB Drug: HMDB60411
HMDB Drug Metabolites: HMDB60411
Human Metabolome Database: HMDB60411
KEGG via PubChem: C16617
KEGG-C via PubChem: C16617...7 total

62238705
 
#83

Biocyc via PubChem: CPD0-1699
ChEBI: CHEBI:61032
Human Metabolome Database: HMDB60410
KEGG via PubChem: C20239
KEGG-C via PubChem: C20239...7 total

ref: mol2, SDF, SMILES, flexibase
-2.45,-0.44,-55.16,5,8,-1, 210.173, 1
5134829
 
#84

Toronto Research Chemicals: F591025
Tractus: TRA0149755
ChemDB: 7622658
HMDB Drug: HMDB60402
HMDB Drug Metabolites: HMDB60402...14 total

ref: mol2, SDF, SMILES, flexibase
-0.60,-4.54,-43.9,1,4,-1, 131.086, 0
mid: mol2, SDF, SMILES, flexibase
-0.79,-1.93,-10.76,2,4,0, 132.094, 0
30728703
 
#85

E. coli Metabolome Database: ECMDB20096
KEGG via PubChem: C14855
KEGG-C via PubChem: C14855
PubChem: 11954068
Urine Metabolome: HMDB60391...5 total

ref: mol2, SDF, SMILES, flexibase
-1.03,3.31,-120.35,6,10,-1, 574.635, 11
hi: mol2, SDF, SMILES, flexibase
-1.03,2.81,-137.13,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.40,8.24,-111,5,10,-2, 573.627, 11

Similar to: 31543699, 31543703, 31543708, 31543712, ... 4 in total.
30728694
 
#86

E. coli Metabolome Database: ECMDB20096
KEGG via PubChem: C14855
KEGG-C via PubChem: C14855
PubChem: 11954068
Urine Metabolome: HMDB60391...5 total

ref: mol2, SDF, SMILES, flexibase
-1.03,2.98,-121.98,6,10,-1, 574.635, 11
hi: mol2, SDF, SMILES, flexibase
-1.03,2.48,-136.37,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.40,7.91,-111.35,5,10,-2, 573.627, 11

Similar to: 31543699, 31543703, 31543708, 31543712, ... 4 in total.
30728707
 
#87

E. coli Metabolome Database: ECMDB20096
KEGG via PubChem: C14855
KEGG-C via PubChem: C14855
PubChem: 11954068
Urine Metabolome: HMDB60391...5 total

ref: mol2, SDF, SMILES, flexibase
-1.03,2.97,-126.1,6,10,-1, 574.635, 11
hi: mol2, SDF, SMILES, flexibase
-1.03,2.48,-138.57,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.40,7.91,-108.87,5,10,-2, 573.627, 11

Similar to: 31543699, 31543703, 31543708, 31543712, ... 4 in total.
30728698
 
#88

E. coli Metabolome Database: ECMDB20096
Human Metabolome Database: HMDB60391
KEGG via PubChem: C14855
KEGG-C via PubChem: C14855
PubChem: 11954068...6 total

ref: mol2, SDF, SMILES, flexibase
-1.03,3.3,-123.44,6,10,-1, 574.635, 11
hi: mol2, SDF, SMILES, flexibase
-1.03,2.81,-138.01,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.03,1.02,-134.32,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.03,1.82,-127.06,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.03,2.1,-121.92,5,10,-2, 573.627, 11
hi: mol2, SDF, SMILES, flexibase
-1.40,8.24,-109.39,5,10,-2, 573.627, 11

Similar to: 31543699, 31543703, 31543708, 31543712, ... 4 in total.
30731184
 
#89

E. coli Metabolome Database: ECMDB20091
HMDB Drug: HMDB60389
HMDB Drug Metabolites: HMDB60389
Human Metabolome Database: HMDB60389
KEGG via PubChem: C16595...9 total

ref: mol2, SDF, SMILES, flexibase
0.85,-5.05,-6.17,2,4,0, 193.202, 1
30731193
 
#90

E. coli Metabolome Database: ECMDB20091
HMDB Drug: HMDB60389
HMDB Drug Metabolites: HMDB60389
Human Metabolome Database: HMDB60389
KEGG via PubChem: C16595...9 total

ref: mol2, SDF, SMILES, flexibase
0.85,-5.53,-7.8,2,4,0, 193.202, 1
30731188
 
#91

E. coli Metabolome Database: ECMDB20091
HMDB Drug: HMDB60389
HMDB Drug Metabolites: HMDB60389
Human Metabolome Database: HMDB60389
KEGG via PubChem: C16595...9 total

ref: mol2, SDF, SMILES, flexibase
0.85,-5.53,-7.79,2,4,0, 193.202, 1
30731196
 
#92

E. coli Metabolome Database: ECMDB20091
HMDB Drug: HMDB60389
HMDB Drug Metabolites: HMDB60389
Human Metabolome Database: HMDB60389
KEGG via PubChem: C16595...9 total

ref: mol2, SDF, SMILES, flexibase
0.85,-5.05,-6.16,2,4,0, 193.202, 1
94437795
 
#93

E. coli Metabolome Database: ECMDB20088
HMDB Drug: HMDB60387
HMDB Drug Metabolites: HMDB60387
Human Metabolome Database: HMDB60387
SMPDB Small Molecule Pathway Database: HMDB60387...6 total

ref: mol2, SDF, SMILES, flexibase
-4.50,-1.72,-124.08,6,13,-1, 565.393, 16
hi: mol2, SDF, SMILES, flexibase
-4.50,-2.04,-144.37,5,13,-2, 564.385, 16
hi: mol2, SDF, SMILES, flexibase
-4.50,-3.55,-123.55,5,13,-2, 564.385, 16
hi: mol2, SDF, SMILES, flexibase
-4.50,-3,-125.2,5,13,-2, 564.385, 16
hi: mol2, SDF, SMILES, flexibase
-4.50,-2.49,-111.77,5,13,-2, 564.385, 16
30728670
 
#94

E. coli Metabolome Database: ECMDB20078
KEGG via PubChem: C14847
KEGG-C via PubChem: C14847
PubChem: 11954066, 188517
Urine Metabolome: HMDB60381...6 total

ref: mol2, SDF, SMILES, flexibase
-4.31,-3.82,-105.5,6,10,-1, 479.329, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-4,-136.08,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.62,-198.48,4,10,-3, 477.313, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.11,-159.28,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,1.25,-105.46,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,2.12,-128.81,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,1.82,-162.51,4,10,-3, 477.313, 11

Similar to: 31516431, 31516434, 31516441, 31516445, 31516449, ... 7 in total.
30728661
 
#95

E. coli Metabolome Database: ECMDB20078
KEGG via PubChem: C14847
KEGG-C via PubChem: C14847
PubChem: 11954066, 54432692, 188517
Urine Metabolome: HMDB60381...7 total

ref: mol2, SDF, SMILES, flexibase
-4.31,-3.9,-105.43,6,10,-1, 479.329, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-4.08,-133.93,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.7,-192.75,4,10,-3, 477.313, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.19,-162.67,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,1.17,-104.44,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,2.04,-131.39,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,1.73,-160.37,4,10,-3, 477.313, 11

Similar to: 31516431, 31516434, 31516441, 31516445, 31516449, ... 7 in total.
30728666
 
#96

E. coli Metabolome Database: ECMDB20078
KEGG via PubChem: C14847
KEGG-C via PubChem: C14847
PubChem: 11954066, 188517
Urine Metabolome: HMDB60381...6 total

ref: mol2, SDF, SMILES, flexibase
-4.31,-3.9,-104.58,6,10,-1, 479.329, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-4.07,-136.78,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.7,-187.4,4,10,-3, 477.313, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.19,-159.28,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,1.17,-103.3,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,2.04,-133.74,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,1.73,-161.47,4,10,-3, 477.313, 11

Similar to: 31516431, 31516434, 31516441, 31516445, 31516449, ... 7 in total.
30728656
 
#97

E. coli Metabolome Database: ECMDB20078
Human Metabolome Database: HMDB60381
KEGG via PubChem: C14847
KEGG-C via PubChem: C14847
PubChem: 11954066...7 total

ref: mol2, SDF, SMILES, flexibase
-4.31,-3.82,-104.26,6,10,-1, 479.329, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.99,-136.57,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.62,-187.38,4,10,-3, 477.313, 11
hi: mol2, SDF, SMILES, flexibase
-4.31,-3.1,-153.91,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,1.25,-105.18,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,2.12,-136.77,5,10,-2, 478.321, 11
hi: mol2, SDF, SMILES, flexibase
-4.55,1.82,-166.5,4,10,-3, 477.313, 11

Similar to: 30728661, 30728666, 30728670, 31516431, 31516434, ... 9 in total.
18179907
 
#98

Enolase via KEGG (EFI): C02514_1
Biocyc via PubChem: CPD-277
ChEBI: CHEBI:47940, CHEBI:1506, CHEBI:16854
Human Metabolome Database: HMDB60371
IBM Patent Data: 135915451...11 total

ref: mol2, SDF, SMILES, flexibase
-1.32,1.95,-92.36,1,6,-2, 184.103, 4
30731160
 
#99

E. coli Metabolome Database: ECMDB20065
HMDB Drug: HMDB60366
HMDB Drug Metabolites: HMDB60366
Human Metabolome Database: HMDB60366
KEGG via PubChem: C16587...10 total

ref: mol2, SDF, SMILES, flexibase
1.22,-1.17,-9.22,2,4,0, 193.202, 5
30731156
 
#100

E. coli Metabolome Database: ECMDB20065
HMDB Drug: HMDB60366
HMDB Drug Metabolites: HMDB60366
Human Metabolome Database: HMDB60366
KEGG via PubChem: C16587...10 total

ref: mol2, SDF, SMILES, flexibase
1.22,-1.17,-9.23,2,4,0, 193.202, 5

Old detail retrieval took 1 seconds.

start 0 size 100

select distinct(s.sub_id),s.smiles from substance s, catalog_item ci, catalog c where s.sub_id = ci.sub_id_fk and ci.cat_id_fk = c.cat_id and c.free=1 and ( c.cat_id = 794 ) limit 0,100

Smiles were