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ZINC ID
Supplier information; Representations
Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB
Annotations; Similarity
Structure

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53275912
 
#1

ChEMBL12: CHEMBL456883
ChEMBL19: CHEMBL456883
StreptomeDB: 1138
ref: mol2, SDF, SMILES, flexibase
3.21,13.02,-130.9,1,7,-2, 500.632, 10
lo: mol2, SDF, SMILES, flexibase
3.21,11.64,-54.33,2,7,-1, 501.64, 10
83924553
 
#2

StreptomeDB: 6700, 6701, 6699
ref: mol2, SDF, SMILES, flexibase
1.00,-1.32,-15.31,4,6,0, 306.362, 7
83924550
 
#3

StreptomeDB: 6700, 6701, 6699
ref: mol2, SDF, SMILES, flexibase
1.00,-0.97,-15.18,4,6,0, 306.362, 7
83924546
 
#4

StreptomeDB: 6700, 6701, 6699
ref: mol2, SDF, SMILES, flexibase
1.00,-1.48,-15.56,4,6,0, 306.362, 7
83924543
 
#5

StreptomeDB: 6700, 6701, 6699
ref: mol2, SDF, SMILES, flexibase
1.00,-1.12,-15.19,4,6,0, 306.362, 7
14611268
 
#6

PubChem: 11208406, 11737734, 10517299
StreptomeDB: 6365, 6366
ref: mol2, SDF, SMILES, flexibase
-1.40,-0.9,-13.23,3,7,0, 286.28, 7
83923767
 
#7

StreptomeDB: 6365, 6366
ref: mol2, SDF, SMILES, flexibase
-1.40,-0.98,-13.35,3,7,0, 286.28, 7
83923761
 
#8

StreptomeDB: 6365, 6366
ref: mol2, SDF, SMILES, flexibase
-1.40,-0.47,-11.67,3,7,0, 286.28, 7
83923759
 
#9

StreptomeDB: 6365, 6366
ref: mol2, SDF, SMILES, flexibase
-1.40,-0.55,-11.88,3,7,0, 286.28, 7
83923618
 
#10

StreptomeDB: 4543, 4544
ref: mol2, SDF, SMILES, flexibase
4.60,9.17,-0.35,0,0,0, 204.357, 0
83922714
 
#11

PubChem: 11076613
StreptomeDB: 6374, 6373
ref: mol2, SDF, SMILES, flexibase
0.64,3.9,-15.84,2,6,0, 274.228, 1
83922711
 
#12

PubChem: 14378505
StreptomeDB: 6374, 6373
ref: mol2, SDF, SMILES, flexibase
0.64,2.63,-14.65,2,6,0, 274.228, 1
34220074
 
#13

PubChem: 10107374
StreptomeDB: 6374, 6373
ref: mol2, SDF, SMILES, flexibase
0.64,2.09,-13.19,2,6,0, 274.228, 1

Similar to: 4654759, 4983926, 4983927, 4983928, 4983929, ... 7 in total.
28541424
 
#14

PubChem: 10084702
StreptomeDB: 6374, 6373
ref: mol2, SDF, SMILES, flexibase
0.64,4.04,-19.51,2,6,0, 274.228, 1
14717352
 
#15

ChEMBL19: CHEMBL1812867
StreptomeDB: 1146, 3567
ref: mol2, SDF, SMILES, flexibase
6.35,11.88,-9.56,2,4,0, 391.559, 6
8234396
 
#16

ChEMBL19: CHEMBL1886037
Food Database: FDB002392
HMDB Endogenous: HMDB30520
HMDB Food: HMDB30520
Human Metabolome Database: HMDB30520...11 total

ref: mol2, SDF, SMILES, flexibase
0.61,-5.4,-26.94,4,17,0, 823.904, 6
8234395
 
#17

ChEMBL19: CHEMBL1886037
Food Database: FDB002392
HMDB Endogenous: HMDB30520
HMDB Food: HMDB30520
Human Metabolome Database: HMDB30520...11 total

ref: mol2, SDF, SMILES, flexibase
0.61,-6.45,-23.18,4,17,0, 823.904, 6
8234394
 
#18

ChEMBL19: CHEMBL1886037
Food Database: FDB002392
HMDB Endogenous: HMDB30520
HMDB Food: HMDB30520
Human Metabolome Database: HMDB30520...11 total

ref: mol2, SDF, SMILES, flexibase
0.61,-8.11,-30.22,4,17,0, 823.904, 6
83925517
 
#19

Leadscope via PubChem: LS-101320
StreptomeDB: 5240
mid: mol2, SDF, SMILES, flexibase
-0.32,2.79,-141.67,4,17,-2, 656.619, 12
mid: mol2, SDF, SMILES, flexibase
-0.32,2.75,-145.92,4,17,-2, 656.619, 12
83925514
 
#20

Leadscope via PubChem: LS-101320
StreptomeDB: 5240
mid: mol2, SDF, SMILES, flexibase
-0.32,2.65,-134.97,4,17,-2, 656.619, 12
mid: mol2, SDF, SMILES, flexibase
-0.32,2.61,-139.35,4,17,-2, 656.619, 12
83925509
 
#21

Leadscope via PubChem: LS-101320
StreptomeDB: 5240
mid: mol2, SDF, SMILES, flexibase
-0.32,2.42,-143.59,4,17,-2, 656.619, 12
mid: mol2, SDF, SMILES, flexibase
-0.32,2.38,-147.92,4,17,-2, 656.619, 12
83925505
 
#22

Leadscope via PubChem: LS-101320
StreptomeDB: 5240
mid: mol2, SDF, SMILES, flexibase
-0.32,3.83,-139.13,4,17,-2, 656.619, 12
mid: mol2, SDF, SMILES, flexibase
-0.32,3.87,-134.88,4,17,-2, 656.619, 12
18152146
 
#23

APIChem: AC-13151
BioSynth: W-105249
Molport BB: MolPort-003-983-460
TCI: T2525
BindingDB.org: 50037064...22 total

ref: mol2, SDF, SMILES, flexibase
-0.24,0.25,-92.56,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.69,-0.8,-51.64,7,10,0, 444.44, 2
mid: mol2, SDF, SMILES, flexibase
-0.69,-3.16,-56.2,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.24,0.33,-115.4,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-1.42,-0.33,-64.08,7,10,0, 444.44, 1
mid: mol2, SDF, SMILES, flexibase
-0.69,0.23,-118.23,6,10,-1, 443.432, 2
hi: mol2, SDF, SMILES, flexibase
-0.24,-0.77,-230.91,4,10,-3, 441.416, 2
hi: mol2, SDF, SMILES, flexibase
-0.24,-1.76,-130.14,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,-1.85,-133.98,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,1.2,-176.8,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,-2.17,-117.19,5,10,-2, 442.424, 2
lo: mol2, SDF, SMILES, flexibase
-1.42,-2.87,-19.69,7,10,0, 444.44, 1
lo: mol2, SDF, SMILES, flexibase
-1.42,-1.37,-47.85,8,10,1, 445.448, 1
18210358
 
#24

eMolecules: 736367
Molport: MolPort-001-934-121, MolPort-003-666-290
Acros Organics: 23310
American Custom Chemicals Corp.: API0004693, API0004372
APIChem: AC-13151...75 total

ref: mol2, SDF, SMILES, flexibase
-0.24,0.59,-95.46,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.69,-2.76,-59.63,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-1.42,-0.43,-74.88,7,10,0, 444.44, 1
mid: mol2, SDF, SMILES, flexibase
-0.24,0.59,-124.03,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.69,0.62,-124.37,6,10,-1, 443.432, 2
hi: mol2, SDF, SMILES, flexibase
-0.24,-0.62,-247.57,4,10,-3, 441.416, 2
hi: mol2, SDF, SMILES, flexibase
-0.24,-1.61,-144.03,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,1.23,-176.13,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,-1.58,-146.85,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,-1.76,-114.66,5,10,-2, 442.424, 2
lo: mol2, SDF, SMILES, flexibase
-1.42,-1.45,-48.53,8,10,1, 445.448, 1
lo: mol2, SDF, SMILES, flexibase
-1.42,-3.07,-20.92,7,10,0, 444.44, 1
lo: mol2, SDF, SMILES, flexibase
-1.42,-1.48,-51.55,8,10,1, 445.448, 1
lo: mol2, SDF, SMILES, flexibase
-1.42,-3.17,-20.2,7,10,0, 444.44, 1
18202167
 
#25

APIChem: AC-13151
BioSynth: W-105249
TCI: T2525
ChEMBL12: CHEMBL1625081, CHEMBL1562925, CHEMBL198
ChEMBL19: CHEMBL198...12 total

ref: mol2, SDF, SMILES, flexibase
-0.69,0.03,-52.94,7,10,0, 444.44, 2
mid: mol2, SDF, SMILES, flexibase
-0.24,1.06,-89.29,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.69,-1.59,-56.16,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-1.42,0.19,-65.74,7,10,0, 444.44, 1
mid: mol2, SDF, SMILES, flexibase
-0.69,0.53,-119.74,6,10,-1, 443.432, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,-0.61,-112.68,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,2.1,-172.87,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,-0.99,-139.81,5,10,-2, 442.424, 2
lo: mol2, SDF, SMILES, flexibase
-1.42,-2.7,-21.11,7,10,0, 444.44, 1
lo: mol2, SDF, SMILES, flexibase
-1.42,-1.08,-51.88,8,10,1, 445.448, 1
21984166
 
#26

APIChem: AC-13151
BioSynth: W-105249
Labotest: LT00138157
Labotest Building Blocks: LT00138157
TCI: T2525...15 total

ref: mol2, SDF, SMILES, flexibase
-0.69,-0.49,-62.02,7,10,0, 444.44, 2
mid: mol2, SDF, SMILES, flexibase
-0.69,-2.05,-59.74,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.69,0.28,-123.77,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.24,0.51,-98.4,6,10,-1, 443.432, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,-1.06,-114.48,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,1.6,-188.44,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.69,-1.17,-146.75,5,10,-2, 442.424, 2
lo: mol2, SDF, SMILES, flexibase
-1.42,-1.75,-53.53,8,10,1, 445.448, 1
lo: mol2, SDF, SMILES, flexibase
-1.42,-3.29,-22.51,7,10,0, 444.44, 1
13719195
 
#27

eMolecules: 31410777
Enamine Building Blocks: EN300-51719
Molport BB: MolPort-003-938-940
Pharmeks: PHAR060090
Ryan Scientific BB: 000-35992...18 total

ref: mol2, SDF, SMILES, flexibase
-1.61,-2.42,-52.69,8,11,0, 460.439, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-4.73,-54.97,7,11,-1, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-1.16,-1.49,-87.76,7,11,0, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-3.64,-135.36,6,11,-2, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-1.54,-122.24,7,11,-1, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-1.16,-3.77,-121.27,6,11,-2, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-1.16,-3.59,-65.8,6,11,0, 458.423, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,-2.65,-233.72,5,11,-3, 457.415, 2
hi: mol2, SDF, SMILES, flexibase
-2.34,-0.72,-152.03,7,11,-1, 459.431, 1
hi: mol2, SDF, SMILES, flexibase
-1.61,-3.75,-118.05,6,11,-2, 458.423, 2

Similar to: 36372411, 37865937, 37865943, 37865957, 37866004, ... 13 in total.
18202350
 
#28

Molport: MolPort-003-666-253
Acros Organics: 12384, 25770
AK Scientific: S470
American Custom Chemicals Corp.: API0003726
APIChem: AC-13466...77 total

ref: mol2, SDF, SMILES, flexibase
-1.16,-2.23,-94.38,7,11,-1, 459.431, 2
ref: mol2, SDF, SMILES, flexibase
-1.89,-4.35,-71.51,7,11,-1, 459.431, 1
mid: mol2, SDF, SMILES, flexibase
-1.16,-4.14,-125.02,6,11,-2, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-2.34,-3.76,-53.31,9,11,1, 461.447, 1
mid: mol2, SDF, SMILES, flexibase
-1.61,-4.36,-145.25,6,11,-2, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-2.22,-121.38,7,11,-1, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-3.48,-59.67,8,11,0, 460.439, 2
mid: mol2, SDF, SMILES, flexibase
-1.16,-2.21,-121.38,7,11,-1, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-5.45,-62.09,7,11,-1, 459.431, 2
hi: mol2, SDF, SMILES, flexibase
-2.34,-4.35,-70.7,7,11,-1, 459.431, 1
hi: mol2, SDF, SMILES, flexibase
-2.34,-4.44,-70.79,7,11,-1, 459.431, 1
hi: mol2, SDF, SMILES, flexibase
-1.61,-4.46,-116.41,6,11,-2, 458.423, 2
hi: mol2, SDF, SMILES, flexibase
-1.16,-4.37,-142.59,6,11,-2, 458.423, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,-1.5,-172.87,6,11,-2, 458.423, 2
hi: mol2, SDF, SMILES, flexibase
-1.89,-3.54,-170.54,6,11,-2, 458.423, 1
hi: mol2, SDF, SMILES, flexibase
-2.34,-1.71,-147.94,7,11,-1, 459.431, 1
hi: mol2, SDF, SMILES, flexibase
-1.61,-3.36,-243.16,5,11,-3, 457.415, 2
lo: mol2, SDF, SMILES, flexibase
-1.89,-2.73,-75.99,8,11,0, 460.439, 1

Similar to: 36372411, 37865942, 44123721,
13783193
 
#29

eMolecules: 31410777
Molport: MolPort-003-938-940
Enamine Building Blocks: EN300-51719
Molport BB: MolPort-003-938-940
Ryan Scientific BB: 000-35992...17 total

ref: mol2, SDF, SMILES, flexibase
-1.16,-0.07,-66.25,7,11,0, 459.431, 2
ref: mol2, SDF, SMILES, flexibase
-1.61,-1.5,-23.92,7,11,0, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-1.16,-0.39,-67.23,6,11,0, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-0.17,-123.36,7,11,-1, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-1.32,-132.67,6,11,-2, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-0.76,-48.75,8,11,0, 460.439, 2
mid: mol2, SDF, SMILES, flexibase
-1.16,-1.41,-72.68,6,11,0, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-1.16,-0.36,-75.94,7,11,0, 459.431, 2
hi: mol2, SDF, SMILES, flexibase
-2.34,-0.29,-152.33,7,11,-1, 459.431, 1
hi: mol2, SDF, SMILES, flexibase
-1.61,1.34,-99.7,6,11,0, 458.423, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,-0.52,-85.02,6,11,0, 458.423, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,-0.34,-232.62,5,11,-3, 457.415, 2
hi: mol2, SDF, SMILES, flexibase
-2.34,-1.59,-73.05,7,11,-1, 459.431, 1
34025923
 
#30

eMolecules: 31410777
Molport: MolPort-003-938-940
Enamine Building Blocks: EN300-51719
Molport BB: MolPort-003-938-940
Ryan Scientific BB: 000-35992...19 total

ref: mol2, SDF, SMILES, flexibase
-1.16,-0.1,-98.19,7,11,-1, 459.431, 2
ref: mol2, SDF, SMILES, flexibase
-1.61,-2.81,-62.86,7,11,-1, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-1.16,-1.3,-120.26,7,11,-1, 459.431, 2
mid: mol2, SDF, SMILES, flexibase
-2.34,-2.1,-77.7,8,11,0, 460.439, 1
mid: mol2, SDF, SMILES, flexibase
-1.16,-1.72,-128.92,6,11,-2, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-1.83,-57.35,8,11,0, 460.439, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-2.2,-146.49,6,11,-2, 458.423, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-1.12,-120.26,7,11,-1, 459.431, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,-1.21,-246.31,5,11,-3, 457.415, 2
hi: mol2, SDF, SMILES, flexibase
-1.89,-2.29,-162.85,6,11,-2, 458.423, 1
hi: mol2, SDF, SMILES, flexibase
-1.61,0.88,-180.36,6,11,-2, 458.423, 2
hi: mol2, SDF, SMILES, flexibase
-1.89,-3.04,-75.85,7,11,-1, 459.431, 1
hi: mol2, SDF, SMILES, flexibase
-1.16,-2.31,-142.63,6,11,-2, 458.423, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,-1.81,-117.35,6,11,-2, 458.423, 2

Similar to: 34038129, 33848904,
19701769
 
#31

eMolecules: 729961
Glutathione Transferrase GST-EFI: Chlortetracycline_(ClTet.), Chlortetracycline
Molport: MolPort-007-567-665, MolPort-003-665-528
Acros Organics: 43096, 26824
APIChem: AC-12254...56 total

ref: mol2, SDF, SMILES, flexibase
-0.06,-0.42,-53.8,7,10,0, 478.885, 2
mid: mol2, SDF, SMILES, flexibase
-0.64,2.68,-73.08,5,10,0, 477.877, 2
mid: mol2, SDF, SMILES, flexibase
0.39,-1.3,-136.47,5,10,-2, 476.869, 2
mid: mol2, SDF, SMILES, flexibase
0.39,0.84,-116.1,6,10,-1, 477.877, 2
mid: mol2, SDF, SMILES, flexibase
-0.79,-0.19,-66,7,10,0, 478.885, 1
mid: mol2, SDF, SMILES, flexibase
0.39,-1.11,-118.72,5,10,-2, 476.869, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,-1.3,-139.42,5,10,-2, 476.869, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,0.87,-116.79,6,10,-1, 477.877, 2
mid: mol2, SDF, SMILES, flexibase
-0.79,-1.25,-45.79,8,10,1, 479.893, 1
mid: mol2, SDF, SMILES, flexibase
-0.64,1.68,-60.37,6,10,0, 478.885, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,-2.4,-56.76,6,10,-1, 477.877, 2
hi: mol2, SDF, SMILES, flexibase
-0.79,-1.86,-62.08,6,10,-1, 477.877, 1
hi: mol2, SDF, SMILES, flexibase
0.39,-0.11,-211.05,4,10,-3, 475.861, 2
hi: mol2, SDF, SMILES, flexibase
-0.79,-1.8,-62.77,6,10,-1, 477.877, 1
hi: mol2, SDF, SMILES, flexibase
-0.06,-0.3,-234.59,4,10,-3, 475.861, 2
hi: mol2, SDF, SMILES, flexibase
-0.06,-1.4,-107.6,5,10,-2, 476.869, 2
hi: mol2, SDF, SMILES, flexibase
-0.64,0.99,-96.78,4,10,0, 476.869, 2
lo: mol2, SDF, SMILES, flexibase
-0.79,-1.12,-42.73,8,10,1, 479.893, 1
lo: mol2, SDF, SMILES, flexibase
-0.64,-1.01,-41.1,7,10,0, 479.893, 2
lo: mol2, SDF, SMILES, flexibase
-0.79,-2.85,-17.22,7,10,0, 478.885, 1
lo: mol2, SDF, SMILES, flexibase
-0.79,-2.79,-18.25,7,10,0, 478.885, 1

Similar to: 36372561, 36372562, 36372563, 36372564, ... 4 in total.
19144653
 
#32

Labotest: LT00138166
ChEMBL12: CHEMBL29530
ChEMBL19: CHEMBL29530
PubChem: 54733404
StreptomeDB: 376...5 total

ref: mol2, SDF, SMILES, flexibase
0.39,1.31,-117.82,6,10,-1, 477.877, 2
mid: mol2, SDF, SMILES, flexibase
-0.64,1.36,-119.72,5,10,-1, 477.877, 2
mid: mol2, SDF, SMILES, flexibase
-0.64,0.66,-66.25,6,10,0, 478.885, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,1.33,-119.08,6,10,-1, 477.877, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,-0.2,-134.55,5,10,-2, 476.869, 2
hi: mol2, SDF, SMILES, flexibase
0.39,-0.52,-120.87,5,10,-2, 476.869, 2
hi: mol2, SDF, SMILES, flexibase
-0.06,0.79,-233.48,4,10,-3, 475.861, 2

Similar to: 22054932, 35024403, 35024487, 36372561, 36372562, ... 9 in total.
34800282
 
#33

Labotest: LT00138166
Labotest Building Blocks: LT00138166
TimTec Building Blocks: SBB057074
ChEMBL12: CHEMBL29530
ChEMBL19: CHEMBL29530...7 total

ref: mol2, SDF, SMILES, flexibase
0.39,0.69,-111.73,6,10,-1, 477.877, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,1.41,-57.45,7,10,0, 478.885, 2
mid: mol2, SDF, SMILES, flexibase
-0.64,2.69,-83.88,5,10,0, 477.877, 2
mid: mol2, SDF, SMILES, flexibase
-0.64,1.69,-66.65,6,10,0, 478.885, 2
mid: mol2, SDF, SMILES, flexibase
0.39,-0.96,-134.75,5,10,-2, 476.869, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,-0.87,-138.72,5,10,-2, 476.869, 2
mid: mol2, SDF, SMILES, flexibase
-0.06,0.79,-113.62,6,10,-1, 477.877, 2
hi: mol2, SDF, SMILES, flexibase
-0.06,0.12,-234.75,4,10,-3, 475.861, 2
hi: mol2, SDF, SMILES, flexibase
-0.06,-0.74,-106.71,5,10,-2, 476.869, 2
lo: mol2, SDF, SMILES, flexibase
-0.64,-0.71,-48.48,7,10,0, 479.893, 2

Similar to: 38498186, 38734506,
38235989
 
#34

StreptomeDB: 3985
mid: mol2, SDF, SMILES, flexibase
1.77,4.5,-10.45,2,4,0, 267.35, 5

Similar to: 37987995, 38145872,
21984014
 
#35

ChemMol: 30105196
Ryan Scientific BB: 074-60971
Sigma Aldrich (Building Blocks): D9891|SIGMA
Alfa-Aesar (Depleted): J60422
APIChem (Depleted): AC-16211...25 total

ref: mol2, SDF, SMILES, flexibase
-0.87,-1.65,-26.73,6,10,0, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,1.54,-131.46,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,-0.57,-137.22,5,10,-2, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-1.46,2,-82.59,6,10,0, 444.44, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,0.64,-59.17,7,10,0, 444.44, 2
hi: mol2, SDF, SMILES, flexibase
-0.43,1.59,-100.24,6,10,0, 443.432, 2
hi: mol2, SDF, SMILES, flexibase
-0.43,-0.51,-71.63,5,10,0, 442.424, 2
16052277
 
#36

Molport: MolPort-003-666-171
AK Scientific: I015
American Custom Chemicals Corp.: API0002491, API0009317
APIChem: AC-6017
BioSynth: W-105517...72 total

ref: mol2, SDF, SMILES, flexibase
-0.43,0.98,-89.55,6,10,-1, 443.432, 2
ref: mol2, SDF, SMILES, flexibase
-0.56,-4.34,-53.29,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,-2.25,-57.18,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.43,-0.95,-119.1,5,10,-2, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,-1.14,-138.65,5,10,-2, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,0.98,-115.98,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.43,1.01,-116.14,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,-0.29,-56.08,7,10,0, 444.44, 2
mid: mol2, SDF, SMILES, flexibase
-0.43,-1.12,-136.18,5,10,-2, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-1.61,-1.34,-55.02,8,10,1, 445.448, 1
hi: mol2, SDF, SMILES, flexibase
-1.61,-2.19,-69.73,6,10,-1, 443.432, 1
hi: mol2, SDF, SMILES, flexibase
-1.16,-1.12,-156.22,5,10,-2, 442.424, 1
hi: mol2, SDF, SMILES, flexibase
-0.87,1.58,-169.04,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,-2.24,-69.99,6,10,-1, 443.432, 1
lo: mol2, SDF, SMILES, flexibase
-0.56,-2.33,-53.6,7,10,0, 444.44, 2
lo: mol2, SDF, SMILES, flexibase
-0.43,-0.11,-48.39,7,10,0, 444.44, 2

Similar to: 16248873, 31672726, 33848905, 44123721, ... 4 in total.
16248871
 
#37

ChemMol: 30105196
Ryan Scientific BB: 074-60971
Sigma Aldrich (Building Blocks): D9891|SIGMA
Alfa-Aesar (Depleted): J60422
APIChem (Depleted): AC-16211...22 total

ref: mol2, SDF, SMILES, flexibase
-0.87,1.58,-25.31,6,10,0, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,2.31,-51.6,7,10,0, 444.44, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,2.62,-131.5,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,1.77,-134.94,5,10,-2, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-0.43,2.8,-84.55,6,10,0, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.43,2.7,-119.18,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-0.43,1.69,-80.46,5,10,0, 442.424, 2
lo: mol2, SDF, SMILES, flexibase
-0.43,1.95,-57.07,7,10,0, 444.44, 2

Similar to: 36377967, 38405921, 44136589, 44832383, ... 5 in total.
16248873
 
#38

ChemMol: 30105196
Ryan Scientific BB: 074-60971
Sigma Aldrich (Building Blocks): D9891|SIGMA
Alfa-Aesar (Depleted): J60422
APIChem (Depleted): AC-16211...38 total

ref: mol2, SDF, SMILES, flexibase
-0.87,0.48,-58.85,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,2.15,-117.43,6,10,-1, 443.432, 2
mid: mol2, SDF, SMILES, flexibase
-0.43,0.94,-137.77,5,10,-2, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,1.45,-55.86,7,10,0, 444.44, 2
mid: mol2, SDF, SMILES, flexibase
-0.43,1.57,-123.74,5,10,-2, 442.424, 2
mid: mol2, SDF, SMILES, flexibase
-0.87,1.07,-141.3,5,10,-2, 442.424, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,0.16,-71.58,6,10,-1, 443.432, 1
hi: mol2, SDF, SMILES, flexibase
-0.43,2,-117.68,6,10,-1, 443.432, 2
hi: mol2, SDF, SMILES, flexibase
-1.61,0.57,-69.41,6,10,-1, 443.432, 1
lo: mol2, SDF, SMILES, flexibase
-0.43,2.06,-54.2,7,10,0, 444.44, 2

Similar to: 19203888, 36377967, 4245687, 4533484, 11592654, ... 11 in total.
83924570
 
#39

StreptomeDB: 6710
ref: mol2, SDF, SMILES, flexibase
1.93,6.08,-32.01,4,14,0, 630.514, 1
83924567
 
#40

StreptomeDB: 6710
ref: mol2, SDF, SMILES, flexibase
1.93,6.14,-32,4,14,0, 630.514, 1
83924564
 
#41

StreptomeDB: 6710
ref: mol2, SDF, SMILES, flexibase
1.93,6.12,-28.04,4,14,0, 630.514, 1
83924562
 
#42

StreptomeDB: 6710
ref: mol2, SDF, SMILES, flexibase
1.93,6.2,-27.99,4,14,0, 630.514, 1
83924560
 
#43

StreptomeDB: 6709
ref: mol2, SDF, SMILES, flexibase
3.62,9.66,-45.7,3,7,1, 464.538, 2
83924557
 
#44

StreptomeDB: 6709
ref: mol2, SDF, SMILES, flexibase
3.62,9.36,-45.92,3,7,1, 464.538, 2
83924540
 
#45

StreptomeDB: 6698
ref: mol2, SDF, SMILES, flexibase
3.05,2.99,-16.87,4,10,0, 528.554, 4
83924539
 
#46

StreptomeDB: 6698
ref: mol2, SDF, SMILES, flexibase
3.05,2.64,-17.44,4,10,0, 528.554, 4
83924534
 
#47

StreptomeDB: 6698
ref: mol2, SDF, SMILES, flexibase
3.05,2.49,-17.15,4,10,0, 528.554, 4
83924532
 
#48

StreptomeDB: 6698
ref: mol2, SDF, SMILES, flexibase
3.05,2.84,-18.34,4,10,0, 528.554, 4
83924531
 
#49

ChEMBL19: CHEMBL2164972
PubChem: 11653403
StreptomeDB: 6697
ref: mol2, SDF, SMILES, flexibase
1.54,-0.1,-12.28,4,6,0, 360.749, 0
83924526
 
#50

StreptomeDB: 6697
ref: mol2, SDF, SMILES, flexibase
1.54,-0.1,-13.59,4,6,0, 360.749, 0
83924523
 
#51

StreptomeDB: 6697
ref: mol2, SDF, SMILES, flexibase
1.54,1.74,-15.61,4,6,0, 360.749, 0
83924520
 
#52

StreptomeDB: 6697
ref: mol2, SDF, SMILES, flexibase
1.54,1.8,-13.75,4,6,0, 360.749, 0
83924519
 
#53

StreptomeDB: 6695
ref: mol2, SDF, SMILES, flexibase
1.41,1.1,-15.35,3,6,0, 324.288, 0
35965178
 
#54

ChEMBL19: CHEMBL2164974
PubChem: 11631193
StreptomeDB: 6695
ref: mol2, SDF, SMILES, flexibase
1.41,0.14,-13.03,3,6,0, 324.288, 0
83924514
 
#55

ChemDB: 7594922
StreptomeDB: 6693
ref: mol2, SDF, SMILES, flexibase
6.67,9.71,-8.7,3,5,0, 460.998, 7
mid: mol2, SDF, SMILES, flexibase
6.67,10.7,-48.07,2,5,-1, 459.99, 7
83924512
 
#56

ChemDB: 7594922
StreptomeDB: 6693
ref: mol2, SDF, SMILES, flexibase
6.67,9.6,-8.52,3,5,0, 460.998, 7
mid: mol2, SDF, SMILES, flexibase
6.67,10.59,-45.65,2,5,-1, 459.99, 7
83924510
 
#57

StreptomeDB: 6692
ref: mol2, SDF, SMILES, flexibase
5.66,10.36,-45.41,0,7,-1, 449.527, 7
83924508
 
#58

Leadscope via PubChem: LS-95711
StreptomeDB: 6692
ref: mol2, SDF, SMILES, flexibase
5.66,10.41,-46.35,0,7,-1, 449.527, 7
83924506
 
#59

StreptomeDB: 6691
ref: mol2, SDF, SMILES, flexibase
5.78,11.73,-101.68,0,7,-2, 484.98, 7
83924504
 
#60

Leadscope via PubChem: LS-94969
StreptomeDB: 6691
ref: mol2, SDF, SMILES, flexibase
5.78,11.88,-99.24,0,7,-2, 484.98, 7
83924502
 
#61

StreptomeDB: 6691
ref: mol2, SDF, SMILES, flexibase
5.78,10.61,-107.04,0,7,-2, 484.98, 7
83924497
 
#62

StreptomeDB: 6691
ref: mol2, SDF, SMILES, flexibase
5.78,10.63,-107.91,0,7,-2, 484.98, 7
83924493
 
#63

Leadscope via PubChem: LS-95518
PubChem: 13787856
StreptomeDB: 6690
ref: mol2, SDF, SMILES, flexibase
5.96,9.05,-7.1,2,5,0, 560.312, 2
mid: mol2, SDF, SMILES, flexibase
5.96,10.09,-42.26,1,5,-1, 559.304, 2
83924492
 
#64

Leadscope via PubChem: LS-95518
PubChem: 13787856
StreptomeDB: 6690
ref: mol2, SDF, SMILES, flexibase
5.96,9.36,-6.73,2,5,0, 560.312, 2
mid: mol2, SDF, SMILES, flexibase
5.96,10.42,-41.62,1,5,-1, 559.304, 2
83924490
 
#65

Leadscope via PubChem: LS-95518
PubChem: 13787856
StreptomeDB: 6690
ref: mol2, SDF, SMILES, flexibase
5.96,9.58,-7.76,2,5,0, 560.312, 2
mid: mol2, SDF, SMILES, flexibase
5.96,10.64,-43.29,1,5,-1, 559.304, 2
83924489
 
#66

Leadscope via PubChem: LS-95518
PubChem: 13787856
StreptomeDB: 6690
ref: mol2, SDF, SMILES, flexibase
5.96,9.72,-6.89,2,5,0, 560.312, 2
mid: mol2, SDF, SMILES, flexibase
5.96,10.76,-42.1,1,5,-1, 559.304, 2
38262455
 
#67

PubChem: 11112361
StreptomeDB: 6689
ref: mol2, SDF, SMILES, flexibase
5.91,8.28,-14.72,2,5,0, 410.51, 7

Similar to: 15120529,
83924485
 
#68

StreptomeDB: 6687
ref: mol2, SDF, SMILES, flexibase
5.68,7.63,-7.44,3,6,0, 547.903, 2
mid: mol2, SDF, SMILES, flexibase
5.68,8.52,-42.41,2,6,-1, 546.895, 2
83924483
 
#69

StreptomeDB: 6687
ref: mol2, SDF, SMILES, flexibase
5.68,9.06,-8.22,3,6,0, 547.903, 2
mid: mol2, SDF, SMILES, flexibase
5.68,10.08,-47.01,2,6,-1, 546.895, 2
83924482
 
#70

StreptomeDB: 6687
ref: mol2, SDF, SMILES, flexibase
5.68,8.64,-8.95,3,6,0, 547.903, 2
mid: mol2, SDF, SMILES, flexibase
5.68,9.67,-48.62,2,6,-1, 546.895, 2
1551806
 
#71

StreptomeDB: 6687
ref: mol2, SDF, SMILES, flexibase
5.68,9.14,-7.15,3,6,0, 547.903, 2
mid: mol2, SDF, SMILES, flexibase
5.68,10.17,-45.53,2,6,-1, 546.895, 2
83924477
 
#72

StreptomeDB: 6682
ref: mol2, SDF, SMILES, flexibase
5.72,10.38,-56.18,3,11,-1, 723.965, 12
83924474
 
#73

StreptomeDB: 6682
ref: mol2, SDF, SMILES, flexibase
5.72,10.43,-60.19,3,11,-1, 723.965, 12
83924471
 
#74

StreptomeDB: 6682
ref: mol2, SDF, SMILES, flexibase
5.72,10.21,-56.89,3,11,-1, 723.965, 12
83924468
 
#75

StreptomeDB: 6682
ref: mol2, SDF, SMILES, flexibase
5.72,10.29,-61.7,3,11,-1, 723.965, 12
83924466
 
#76

StreptomeDB: 6679
ref: mol2, SDF, SMILES, flexibase
0.62,2.47,-12.06,4,6,0, 380.481, 10
mid: mol2, SDF, SMILES, flexibase
0.62,3.16,-55.13,3,6,-1, 379.473, 10
83924464
 
#77

StreptomeDB: 6679
ref: mol2, SDF, SMILES, flexibase
0.62,2.35,-11.72,4,6,0, 380.481, 10
mid: mol2, SDF, SMILES, flexibase
0.62,3.05,-54.11,3,6,-1, 379.473, 10
83924460
 
#78

StreptomeDB: 6679
ref: mol2, SDF, SMILES, flexibase
0.62,2.27,-12.05,4,6,0, 380.481, 10
mid: mol2, SDF, SMILES, flexibase
0.62,3,-54.38,3,6,-1, 379.473, 10
83924459
 
#79

StreptomeDB: 6679
ref: mol2, SDF, SMILES, flexibase
0.62,2.18,-11.94,4,6,0, 380.481, 10
mid: mol2, SDF, SMILES, flexibase
0.62,2.84,-55.23,3,6,-1, 379.473, 10
83924455
 
#80

StreptomeDB: 6678
ref: mol2, SDF, SMILES, flexibase
3.29,2.45,-13.86,4,6,0, 340.331, 0
83924453
 
#81

StreptomeDB: 6678
ref: mol2, SDF, SMILES, flexibase
3.29,2.46,-13.08,4,6,0, 340.331, 0
83924451
 
#82

StreptomeDB: 6677
ref: mol2, SDF, SMILES, flexibase
2.88,1.56,-16.55,5,9,0, 470.474, 2
83924448
 
#83

StreptomeDB: 6677
ref: mol2, SDF, SMILES, flexibase
2.88,1.76,-16.52,5,9,0, 470.474, 2
83924447
 
#84

StreptomeDB: 6677
ref: mol2, SDF, SMILES, flexibase
2.88,2.01,-14.35,5,9,0, 470.474, 2
83924444
 
#85

StreptomeDB: 6677
ref: mol2, SDF, SMILES, flexibase
2.88,2.13,-18.68,5,9,0, 470.474, 2
83924439
 
#86

StreptomeDB: 6676
ref: mol2, SDF, SMILES, flexibase
2.14,0.05,-15.88,5,9,0, 470.474, 3
83924436
 
#87

StreptomeDB: 6676
ref: mol2, SDF, SMILES, flexibase
2.14,0.25,-15.73,5,9,0, 470.474, 3
83924433
 
#88

StreptomeDB: 6676
ref: mol2, SDF, SMILES, flexibase
2.14,0.49,-13.23,5,9,0, 470.474, 3
83924428
 
#89

StreptomeDB: 6676
ref: mol2, SDF, SMILES, flexibase
2.14,0.62,-17.94,5,9,0, 470.474, 3
83924420
 
#90

StreptomeDB: 6675
ref: mol2, SDF, SMILES, flexibase
2.05,0.03,-14.53,5,7,0, 356.33, 0
83924417
 
#91

StreptomeDB: 6675
ref: mol2, SDF, SMILES, flexibase
2.05,-0.31,-13.33,5,7,0, 356.33, 0
83924414
 
#92

StreptomeDB: 6675
ref: mol2, SDF, SMILES, flexibase
2.05,0.47,-13.93,5,7,0, 356.33, 0
83924412
 
#93

StreptomeDB: 6675
ref: mol2, SDF, SMILES, flexibase
2.05,-0.02,-15.08,5,7,0, 356.33, 0
83924410
 
#94

StreptomeDB: 6674
ref: mol2, SDF, SMILES, flexibase
1.52,5.04,-13.87,4,9,0, 552.705, 10
83924409
 
#95

StreptomeDB: 6674
ref: mol2, SDF, SMILES, flexibase
1.52,5.32,-15.47,4,9,0, 552.705, 10
83924405
 
#96

StreptomeDB: 6674
ref: mol2, SDF, SMILES, flexibase
1.52,5.19,-14.73,4,9,0, 552.705, 10
83924403
 
#97

StreptomeDB: 6674
ref: mol2, SDF, SMILES, flexibase
1.52,5.24,-15.34,4,9,0, 552.705, 10
83924401
 
#98

StreptomeDB: 6673
ref: mol2, SDF, SMILES, flexibase
1.98,8.4,-15.79,3,8,0, 536.706, 10
83924398
 
#99

StreptomeDB: 6673
ref: mol2, SDF, SMILES, flexibase
1.98,8.19,-13.67,3,8,0, 536.706, 10
83924396
 
#100

StreptomeDB: 6673
ref: mol2, SDF, SMILES, flexibase
1.98,8.22,-13.74,3,8,0, 536.706, 10

Old detail retrieval took 2 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 = 683 ) limit 0,100

Smiles were