ZINC ID
| Supplier information; Representations Properties:xLogP, ap & p desolvation, HBD,HBA,Charge,Mwt,NRB Annotations; Similarity | Structure
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21035127 #1
 
| eMolecules: 17475075 Molport: MolPort-007-856-218 AKOS: AKOS002012658 Mcule: MCULE-9500080281 Innovapharm Make-on-Demand: VT-00672983...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.90,7.17,-9.99,1,6,0, 326.4, 4
|  |
15778072 #2
 
| eMolecules: 16312963 Molport: MolPort-007-856-219 AKOS: AKOS002012659 Mcule: MCULE-2521486368 PubChem: 20959543...7 total
ref: mol2,
SDF,
SMILES,
flexibase 3.13,6.91,-12.54,1,6,0, 346.818, 4
|  |
15778074 #3
 
| eMolecules: 16312965 Molport: MolPort-007-856-220 AKOS: AKOS002012753 Mcule: MCULE-2943545637 PubChem: 20959544...7 total
ref: mol2,
SDF,
SMILES,
flexibase 3.01,7.97,-9.28,1,5,0, 314.364, 3
|  |
39479206 #4
 
| eMolecules: 31245930 Molport: MolPort-005-112-660 ChemBridge: 62625773 Mcule: MCULE-5261019176 Collaborative Drug Discovery: 542319...9 total
ref: mol2,
SDF,
SMILES,
flexibase 1.75,3.49,-15.47,0,7,0, 336.369, 3
|  |
21637755 #5
 
| eMolecules: 17475077 Molport: MolPort-007-856-221 AKOS: AKOS002012754 Mcule: MCULE-7551940579 Innovapharm Make-on-Demand: VT-00674407...10 total
ref: mol2,
SDF,
SMILES,
flexibase 0.65,2.39,-11.85,1,7,0, 319.409, 5 mid: mol2,
SDF,
SMILES,
flexibase 0.65,4.73,-51.35,2,7,1, 320.417, 5
Similar to: 19714731, 19714732, 19714794, 19714795, ... 4 in total.
|  |
64152149 #6
 
| Mcule: MCULE-5439020677 Collaborative Drug Discovery: 542320 PubChem: 45226690 Ambinter: Amb11092314 Mcule Make-on-demand: MCULE-5439020677...5 total
ref: mol2,
SDF,
SMILES,
flexibase 1.65,4.83,-12.06,1,4,0, 273.258, 3
|  |
64152147 #7
 
| Mcule: MCULE-5439020677 Collaborative Drug Discovery: 542320 PubChem: 45226690 Ambinter: Amb11092314 Mcule Make-on-demand: MCULE-5439020677...5 total
ref: mol2,
SDF,
SMILES,
flexibase 1.65,4.82,-11.69,1,4,0, 273.258, 3
|  |
12303748 #8
 
| eMolecules: 20642575 Molport: MolPort-005-112-663 ChemBridge: 62626304 Mcule: MCULE-4394981587 Collaborative Drug Discovery: 542322...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.68,-1.08,-16.82,0,5,0, 375.881, 3
|  |
15778076 #9
 
| eMolecules: 16312967 Molport: MolPort-007-856-222 AKOS: AKOS002012847 Mcule: MCULE-7388229757 Innovapharm Make-on-Demand: VT-00672956...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.52,6.18,-10.7,1,6,0, 312.373, 4
|  |
72447170 #10
 
| eMolecules: 43138900 Molport: MolPort-021-764-182 ChemBridge: 62626398 Mcule: MCULE-3815486455 PubChem: 56903037...6 total
ref: mol2,
SDF,
SMILES,
flexibase 2.42,11.33,-17.15,1,7,0, 351.389, 6
|  |
19794940 #11
 
| eMolecules: 23825406 Molport: MolPort-005-112-665 Mcule: MCULE-4722218288 ChemBridge (Depleted): 62626881 Collaborative Drug Discovery: 542323...9 total
ref: mol2,
SDF,
SMILES,
flexibase 1.54,5.39,-20.96,1,6,0, 346.406, 5
|  |
19794941 #12
 
| eMolecules: 23825406 Molport: MolPort-005-112-665 Mcule: MCULE-4722218288 ChemBridge (Depleted): 62626881 Collaborative Drug Discovery: 542323...9 total
ref: mol2,
SDF,
SMILES,
flexibase 1.54,5.53,-21.49,1,6,0, 346.406, 5
|  |
72447172 #13
 
| eMolecules: 43138902 Molport: MolPort-021-764-183 ChemBridge: 62628343 Mcule: MCULE-7898800294 Ambinter: Amb19633976...6 total
ref: mol2,
SDF,
SMILES,
flexibase 2.24,8.65,-12.01,1,5,0, 342.487, 6 mid: mol2,
SDF,
SMILES,
flexibase 2.24,10.88,-46.31,2,5,1, 343.495, 6
|  |
72447171 #14
 
| eMolecules: 43138902 Molport: MolPort-021-764-183 ChemBridge: 62628343 Mcule: MCULE-7898800294 Individual Suppliers: 2-methyl-4-(4-{[3-(4-methyl-4H-1,2,4-triazol-3-yl)...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.24,8.65,-11.74,1,5,0, 342.487, 6 mid: mol2,
SDF,
SMILES,
flexibase 2.24,10.88,-45.77,2,5,1, 343.495, 6
|  |
3182759 #15
 
| eMolecules: 2923439 Molport: MolPort-003-996-083 Enamine: Z56783112 Mcule: MCULE-8457583904 ChemDB: 6544251...8 total
ref: mol2,
SDF,
SMILES,
flexibase 4.10,2.35,-22.43,0,5,0, 336.354, 0
Similar to: 32164209, 37868920, 39382471,
|  |
12303759 #16
 
| eMolecules: 20642591 Molport: MolPort-005-112-672 ChemBridge: 62630864 Mcule: MCULE-3801734374 Collaborative Drug Discovery: 542329...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.91,-0.33,-16.45,1,8,0, 403.439, 9
|  |
72447173 #17
 
| eMolecules: 43138904 Molport: MolPort-021-764-184 ChemBridge: 62631350 Mcule: MCULE-1857384237 Mcule Make-on-demand: MCULE-1857384237...5 total
ref: mol2,
SDF,
SMILES,
flexibase 0.49,8.54,-17.49,1,9,0, 363.429, 6
|  |
8608726 #18
 
| eMolecules: 16312971 Molport: MolPort-007-856-224 AKOS: AKOS002012938 Mcule: MCULE-1272330334 Innovapharm Make-on-Demand: VT-00672959...10 total
ref: mol2,
SDF,
SMILES,
flexibase 2.37,9.13,-12.5,1,6,0, 324.384, 4
Similar to: 21637885, 21638058, 21638211, 21638568, 21638633, ... 10 in total.
|  |
12303761 #19
 
| eMolecules: 20642595 Molport: MolPort-005-112-674 Mcule: MCULE-8887152923 ChEMBL12: CHEMBL1418794 ChEMBL19: CHEMBL1418794...11 total
ref: mol2,
SDF,
SMILES,
flexibase 3.32,8.99,-16.48,1,6,0, 366.845, 7
|  |
12303763 #20
 
| eMolecules: 20642595 Molport: MolPort-005-112-674 Mcule: MCULE-8887152923 ChEMBL12: CHEMBL1418794 ChEMBL19: CHEMBL1418794...11 total
ref: mol2,
SDF,
SMILES,
flexibase 3.32,-0.23,-15.75,1,6,0, 366.845, 7
|  |
40761987 #21
 
| eMolecules: 32200546 Molport: MolPort-008-199-400 Mcule: MCULE-4370036198 Princeton BioMolecular Research: OSSL_333021 Vitas-M: STL258045...8 total
ref: mol2,
SDF,
SMILES,
flexibase 0.91,5.12,-23.54,2,8,0, 338.371, 6
|  |
40761906 #22
 
| eMolecules: 32200548 Molport: MolPort-008-199-360 Mcule: MCULE-8470945333 Princeton BioMolecular Research: OSSL_333022 Vitas-M: STL258046...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.13,6.25,-17.27,2,6,0, 340.408, 5
|  |
40761617 #23
 
| eMolecules: 32200550 Molport: MolPort-008-199-224 Mcule: MCULE-1141050220 Princeton BioMolecular Research: OSSL_333023 Vitas-M: STL258047...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.53,7.04,-18.46,2,6,0, 320.352, 4
|  |
40761778 #24
 
| eMolecules: 32200560 Molport: MolPort-008-199-299 Mcule: MCULE-7108669755 Princeton BioMolecular Research: OSSL_333028 Vitas-M: STL258048...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.23,8.13,-18.24,1,6,0, 326.4, 3
|  |
19794945 #25
 
| eMolecules: 20642605 Molport: MolPort-005-112-679 ChemBridge: 62634164 Mcule: MCULE-5675137068 Collaborative Drug Discovery: 542334...7 total
ref: mol2,
SDF,
SMILES,
flexibase 3.57,10.75,-22.71,2,7,0, 403.486, 4
|  |
37868920 #26
 
| eMolecules: 2923454 Molport: MolPort-003-996-087 Enamine: Z56783123 Mcule: MCULE-1691273272 ChEMBL12: CHEMBL1485706...10 total
ref: mol2,
SDF,
SMILES,
flexibase 3.70,11.13,-23.44,0,5,0, 322.327, 0
Similar to: 39382471, 3182759, 32164209,
|  |
72447174 #27
 
| eMolecules: 43138910 Molport: MolPort-021-764-185 ChemBridge: 62635933 Mcule: MCULE-1093698032 Mcule Make-on-demand: MCULE-1093698032...5 total
ref: mol2,
SDF,
SMILES,
flexibase 1.73,4.3,-14.37,0,6,0, 390.505, 3
|  |
15778082 #28
 
| eMolecules: 16312977 Molport: MolPort-007-856-225 AKOS: AKOS002012939 Mcule: MCULE-5087547072 Innovapharm Make-on-Demand: VT-00672936...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.28,7.68,-8.99,1,5,0, 361.243, 3
|  |
19794946 #29
 
| eMolecules: 23825408 Molport: MolPort-005-112-687 ChemBridge: 62638428 Mcule: MCULE-8196756907 Collaborative Drug Discovery: 542339...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.25,4.88,-15.34,1,6,0, 328.368, 2
|  |
19794947 #30
 
| eMolecules: 23825408 Molport: MolPort-005-112-687 ChemBridge: 62638428 Mcule: MCULE-8196756907 Collaborative Drug Discovery: 542339...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.25,4.81,-13.86,1,6,0, 328.368, 2
|  |
19794948 #31
 
| eMolecules: 20642621 Molport: MolPort-005-112-688 ChemBridge: 62639364 Mcule: MCULE-4469240220 Collaborative Drug Discovery: 542340...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.50,8.49,-13.66,2,4,0, 331.419, 4 mid: mol2,
SDF,
SMILES,
flexibase 2.50,8.92,-40.91,3,4,1, 332.427, 4
|  |
40745827 #32
 
| eMolecules: 32200570 Molport: MolPort-008-194-550 Mcule: MCULE-2653746266 Princeton BioMolecular Research: OSSL_333033 Vitas-M: STL258049...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.39,4.26,-15.56,2,7,0, 330.369, 5
|  |
15778084 #33
 
| eMolecules: 16312979 Molport: MolPort-007-856-226 AKOS: AKOS002013031 Mcule: MCULE-2874925581 PubChem: 20959550...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.64,7.71,-11.98,1,7,0, 340.383, 5
|  |
40745717 #34
 
| eMolecules: 32200572 Molport: MolPort-008-194-448 Mcule: MCULE-9606681962 Princeton BioMolecular Research: OSSL_333034 Vitas-M: STL258050...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.00,4.86,-16.01,2,7,0, 316.361, 4
|  |
40745703 #35
 
| eMolecules: 32200580 Molport: MolPort-008-194-434 Mcule: MCULE-2197902749 Princeton BioMolecular Research: OSSL_333038 Vitas-M: STL258051...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.82,4.35,-19.87,2,8,0, 340.339, 5
|  |
57279294 #36
 
| eMolecules: 32200584 Molport: MolPort-019-854-914 Mcule: MCULE-8579460289 Princeton BioMolecular Research: OSSL_333040 Vitas-M: STL258052...8 total
ref: mol2,
SDF,
SMILES,
flexibase 0.94,5.34,-21.5,2,8,0, 325.328, 4
|  |
57279299 #37
 
| eMolecules: 32200588 Molport: MolPort-019-854-915 Mcule: MCULE-7775914799 Princeton BioMolecular Research: OSSL_333042 Vitas-M: STL258053...9 total
ref: mol2,
SDF,
SMILES,
flexibase 1.96,6.95,-16.29,1,7,0, 330.388, 3
|  |
57279298 #38
 
| eMolecules: 32200588 Molport: MolPort-019-854-915 Mcule: MCULE-7775914799 Princeton BioMolecular Research: OSSL_333042 Vitas-M: STL258053...9 total
ref: mol2,
SDF,
SMILES,
flexibase 1.96,6.98,-16.37,1,7,0, 330.388, 3
|  |
72447176 #39
 
| eMolecules: 43138912 Molport: MolPort-021-764-186 ChemBridge: 62639652 Mcule: MCULE-2920852903 PubChem: 56903040...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.35,8.05,-12.13,0,5,0, 368.524, 4
|  |
72447175 #40
 
| eMolecules: 43138912 Molport: MolPort-021-764-186 ChemBridge: 62639652 Mcule: MCULE-2920852903 PubChem: 56903040...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.35,8.11,-12.58,0,5,0, 368.524, 4
|  |
21637768 #41
 
| eMolecules: 17475083 Molport: MolPort-007-856-227 AKOS: AKOS002013032 Mcule: MCULE-8051244921 PubChem: 46345512...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.43,6.49,-16.28,1,7,0, 329.404, 5
|  |
23429890 #42
 
| eMolecules: 24862333 Molport: MolPort-005-112-690 ChemBridge: 62640725 Mcule: MCULE-3729141464 Collaborative Drug Discovery: 542341...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.60,7.02,-24.35,1,7,0, 324.388, 6 lo: mol2,
SDF,
SMILES,
flexibase 1.60,7.46,-50.44,2,7,1, 325.396, 6
|  |
15778086 #43
 
| eMolecules: 16312983 Molport: MolPort-007-856-228 AKOS: AKOS002013120 Mcule: MCULE-7558586115 PubChem: 20959551...7 total
ref: mol2,
SDF,
SMILES,
flexibase 3.25,7.67,-10.48,1,5,0, 361.243, 3
|  |
12303785 #44
 
| eMolecules: 20642627 Molport: MolPort-005-112-692 Mcule: MCULE-2390691496 ChemBridge (Depleted): 62641206 Collaborative Drug Discovery: 542342...9 total
ref: mol2,
SDF,
SMILES,
flexibase 3.46,2.98,-13.13,0,5,0, 338.386, 5
|  |
12303788 #45
 
| eMolecules: 20642627 Molport: MolPort-005-112-692 Mcule: MCULE-2390691496 ChemBridge (Depleted): 62641206 Collaborative Drug Discovery: 542342...9 total
ref: mol2,
SDF,
SMILES,
flexibase 3.46,2.9,-13.19,0,5,0, 338.386, 5
|  |
3182792 #46
 
| eMolecules: 2923488 Molport: MolPort-003-996-088 Chembo Pharma: KB-213464 Enamine: Z56783144 Mcule: MCULE-2116743320...9 total
ref: mol2,
SDF,
SMILES,
flexibase 4.50,-1.62,-11.69,2,4,0, 324.211, 3
Similar to: 40162589, 43191247,
|  |
39479208 #47
 
| eMolecules: 20642629 Molport: MolPort-005-112-693 Mcule: MCULE-7607531108 ChemBridge (Depleted): 62641788 Collaborative Drug Discovery: 542343...10 total
ref: mol2,
SDF,
SMILES,
flexibase 1.70,4.48,-14.99,3,5,0, 351.45, 7
|  |
57279295 #48
 
| eMolecules: 32200588 Molport: MolPort-019-854-915 Mcule: MCULE-7775914799 Princeton BioMolecular Research: OSSL_333042 Vitas-M: STL258053...9 total
ref: mol2,
SDF,
SMILES,
flexibase 1.96,6.71,-16.35,1,7,0, 330.388, 3
|  |
57279305 #49
 
| eMolecules: 32200596 Molport: MolPort-019-854-917 Mcule: MCULE-7202510169 Princeton BioMolecular Research: OSSL_333046 Vitas-M: STL258054...9 total
ref: mol2,
SDF,
SMILES,
flexibase 1.48,6.14,-16.53,1,7,0, 316.361, 3
|  |
57279303 #50
 
| eMolecules: 32200596 Molport: MolPort-019-854-917 Mcule: MCULE-7202510169 Princeton BioMolecular Research: OSSL_333046 Vitas-M: STL258054...9 total
ref: mol2,
SDF,
SMILES,
flexibase 1.48,6.16,-16.68,1,7,0, 316.361, 3
|  |
40745735 #51
 
| eMolecules: 32200602 Molport: MolPort-008-194-463 Mcule: MCULE-7136642370 Princeton BioMolecular Research: OSSL_333049 Vitas-M: STL258055...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.49,5.14,-15.84,2,7,0, 324.34, 5
Similar to: 40745737, 40745751, 40745752, 40745754, 40745818, ... 5 in total.
|  |
40746067 #52
 
| eMolecules: 32200610 Molport: MolPort-008-194-782 Mcule: MCULE-1969577572 Princeton BioMolecular Research: OSSL_333053 Vitas-M: STL258056...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.38,5.59,-19.33,2,8,0, 344.4, 5
|  |
21637776 #53
 
| eMolecules: 17475085 Molport: MolPort-007-856-230 AKOS: AKOS002011642 Mcule: MCULE-5841973876 Innovapharm Make-on-Demand: VT-00674419...9 total
ref: mol2,
SDF,
SMILES,
flexibase 2.47,6.79,-12.38,1,5,0, 316.43, 5
Similar to: 21638259, 12203906, 12203912, 12203915, 12203921, ... 5 in total.
|  |
72447177 #54
 
| eMolecules: 43138918 Molport: MolPort-021-764-187 ChemBridge: 62641963 Mcule: MCULE-6616710475 Ambinter: Amb19633988...6 total
ref: mol2,
SDF,
SMILES,
flexibase 2.62,7.39,-11.32,1,6,0, 364.449, 6 mid: mol2,
SDF,
SMILES,
flexibase 2.62,7.69,-39.31,2,6,1, 365.457, 6
|  |
12303793 #55
 
| eMolecules: 20642635 Molport: MolPort-005-112-696 ChemBridge: 62643938 Mcule: MCULE-7132777198 Collaborative Drug Discovery: 542345...10 total
ref: mol2,
SDF,
SMILES,
flexibase 3.53,-1.37,-12.89,0,5,0, 406.526, 5
|  |
12303792 #56
 
| eMolecules: 20642635 Molport: MolPort-005-112-696 ChemBridge: 62643938 Mcule: MCULE-7132777198 Collaborative Drug Discovery: 542345...10 total
ref: mol2,
SDF,
SMILES,
flexibase 3.53,-1.37,-12.38,0,5,0, 406.526, 5
|  |
8608740 #57
 
| eMolecules: 16312987 Molport: MolPort-007-856-232 AKOS: AKOS002011747 Mcule: MCULE-2267432126 ChEMBL19: CHEMBL1894518...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.21,7.49,-10.98,1,7,0, 356.426, 6
Similar to: 21637907, 21638040, 21638273, 21638281, 21638355, ... 11 in total.
|  |
12303797 #58
 
| eMolecules: 20642639 Molport: MolPort-005-112-698 ChemBridge: 62644547 Mcule: MCULE-5565355016 Collaborative Drug Discovery: 542347...9 total
ref: mol2,
SDF,
SMILES,
flexibase 3.11,0.25,-13.61,1,6,0, 385.88, 4
|  |
40746046 #59
 
| eMolecules: 32200620 Molport: MolPort-008-194-761 Mcule: MCULE-6265459820 Princeton BioMolecular Research: OSSL_333058 Vitas-M: STL258057...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.18,4.62,-21.29,2,8,0, 344.4, 5
|  |
12303798 #60
 
| eMolecules: 20642639 Molport: MolPort-005-112-698 ChemBridge: 62644547 Mcule: MCULE-5565355016 Collaborative Drug Discovery: 542347...9 total
ref: mol2,
SDF,
SMILES,
flexibase 3.11,0.27,-14.52,1,6,0, 385.88, 4
|  |
15778088 #61
 
| eMolecules: 16312989 Molport: MolPort-007-856-233 AKOS: AKOS002011748 Mcule: MCULE-3096438586 PubChem: 20959552...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.21,5.78,-10.05,1,7,0, 356.426, 6
|  |
40745878 #62
 
| eMolecules: 32200632 Molport: MolPort-008-194-601 Mcule: MCULE-1713980882 Princeton BioMolecular Research: OSSL_333064 Vitas-M: STL258058...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.88,6.68,-17.41,2,6,0, 340.408, 4
Similar to: 40745879, 40746007,
|  |
40745881 #63
 
| eMolecules: 32200634 Molport: MolPort-008-194-604 Mcule: MCULE-1048712561 Princeton BioMolecular Research: OSSL_333065 Vitas-M: STL258059...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.57,6.09,-19.23,2,6,0, 344.371, 4
|  |
40746019 #64
 
| eMolecules: 32200644 Molport: MolPort-008-194-734 Mcule: MCULE-3201437535 Princeton BioMolecular Research: OSSL_333070 Vitas-M: STL258060...8 total
ref: mol2,
SDF,
SMILES,
flexibase 0.96,4.27,-18.58,2,7,0, 341.396, 5 lo: mol2,
SDF,
SMILES,
flexibase 0.96,4.67,-43.74,3,7,1, 342.404, 5
|  |
40745956 #65
 
| eMolecules: 32200662 Molport: MolPort-008-194-674 Mcule: MCULE-5055296117 Princeton BioMolecular Research: OSSL_333079 Vitas-M: STL258061...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.13,7.11,-17.07,1,6,0, 332.429, 3
Similar to: 40745955,
|  |
40769060 #66
 
| eMolecules: 32200702 Molport: MolPort-008-201-386 Mcule: MCULE-6703511605 Princeton BioMolecular Research: OSSL_333099 Vitas-M: STL258062...8 total
ref: mol2,
SDF,
SMILES,
flexibase 0.40,4.69,-11.88,1,6,0, 288.351, 5
|  |
40758811 #67
 
| eMolecules: 32200718 Molport: MolPort-008-197-875 Mcule: MCULE-8554352860 Princeton BioMolecular Research: OSSL_333107 Vitas-M: STL258063...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.03,8.22,-10.25,1,4,0, 311.36, 5
|  |
57279332 #68
 
| eMolecules: 32200722 Molport: MolPort-019-854-929 Mcule: MCULE-7134649331 Princeton BioMolecular Research: OSSL_333109 Vitas-M: STL258064...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.28,7.83,-8.98,1,4,0, 285.391, 5
|  |
40758601 #69
 
| eMolecules: 32200738 Molport: MolPort-008-197-778 Mcule: MCULE-5049094964 Princeton BioMolecular Research: OSSL_333117 Vitas-M: STL258065...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.40,7.83,-9.23,1,4,0, 285.391, 4
|  |
40758637 #70
 
| eMolecules: 32200784 Molport: MolPort-008-197-793 Mcule: MCULE-4553234073 Princeton BioMolecular Research: OSSL_333140 Vitas-M: STL258066...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.89,8.15,-9.18,1,4,0, 293.37, 5
|  |
40758647 #71
 
| eMolecules: 32200790 Molport: MolPort-008-197-798 Mcule: MCULE-9439693241 Princeton BioMolecular Research: OSSL_333143 Vitas-M: STL258067...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.78,6.81,-12.06,1,6,0, 337.379, 5
|  |
40758657 #72
 
| eMolecules: 32200792 Molport: MolPort-008-197-802 Mcule: MCULE-4562956636 Princeton BioMolecular Research: OSSL_333144 Vitas-M: STL258068...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.30,8.92,-10.9,1,4,0, 307.397, 6
|  |
57279354 #73
 
| eMolecules: 32200808 Molport: MolPort-019-854-938 Mcule: MCULE-5383327429 Princeton BioMolecular Research: OSSL_333152 Vitas-M: STL258069...8 total
ref: mol2,
SDF,
SMILES,
flexibase 1.85,6.64,-12.28,1,6,0, 331.807, 6
|  |
40759594 #74
 
| eMolecules: 32200812 Molport: MolPort-008-198-250 Mcule: MCULE-5432291276 Princeton BioMolecular Research: OSSL_333154 Vitas-M: STL258070...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.00,7.09,-8.65,1,4,0, 319.817, 5
|  |
57279358 #75
 
| eMolecules: 32200822 Molport: MolPort-019-854-940 Mcule: MCULE-9187267997 Princeton BioMolecular Research: OSSL_333159 Vitas-M: STL258071...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.03,5.89,-12.42,2,5,0, 343.814, 6
|  |
57279425 #76
 
| eMolecules: 32200920 Molport: MolPort-019-854-975 Mcule: MCULE-7351992518 Princeton BioMolecular Research: OSSL_333208 Vitas-M: STL258072...7 total
ref: mol2,
SDF,
SMILES,
flexibase 1.21,3.26,-19.78,1,10,0, 391.457, 9
|  |
57279427 #77
 
| eMolecules: 32200922 Molport: MolPort-019-854-976 Mcule: MCULE-8330644944 Princeton BioMolecular Research: OSSL_333209 Vitas-M: STL258073...7 total
ref: mol2,
SDF,
SMILES,
flexibase 0.94,2.49,-16.11,1,10,0, 377.43, 8
|  |
57279428 #78
 
| eMolecules: 32200924 Molport: MolPort-019-854-977 Mcule: MCULE-5453589057 Princeton BioMolecular Research: OSSL_333210 Vitas-M: STL258074...7 total
ref: mol2,
SDF,
SMILES,
flexibase 1.08,3.3,-18.02,1,10,0, 405.484, 7
|  |
57279431 #79
 
| eMolecules: 32200928 Molport: MolPort-019-854-979 Mcule: MCULE-3594817343 Princeton BioMolecular Research: OSSL_333212 Vitas-M: STL258075...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.16,3.62,-14.47,1,8,0, 379.467, 7
|  |
57279433 #80
 
| eMolecules: 32200930 Molport: MolPort-019-854-980 Mcule: MCULE-5519608580 Princeton BioMolecular Research: OSSL_333213 Vitas-M: STL258076...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.40,5.69,-13.95,0,9,0, 442.545, 7 lo: mol2,
SDF,
SMILES,
flexibase 2.40,7.9,-55.66,1,9,1, 443.553, 7
|  |
57279441 #81
 
| eMolecules: 32200938 Molport: MolPort-019-854-984 Mcule: MCULE-1914750385 Princeton BioMolecular Research: OSSL_333217 Vitas-M: STL258077...7 total
ref: mol2,
SDF,
SMILES,
flexibase 1.31,2.97,-24.17,1,10,0, 377.43, 7 mid: mol2,
SDF,
SMILES,
flexibase 1.31,2.98,-61.03,0,10,-1, 376.422, 7
|  |
57279450 #82
 
| eMolecules: 32200946 Molport: MolPort-019-854-988 Mcule: MCULE-3207169989 Princeton BioMolecular Research: OSSL_333221 Vitas-M: STL258078...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.40,5.57,-13.95,0,8,0, 393.494, 7
|  |
57279452 #83
 
| eMolecules: 32200948 Molport: MolPort-019-854-989 Mcule: MCULE-3654757021 Princeton BioMolecular Research: OSSL_333222 Vitas-M: STL258079...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.38,4.53,-14.43,1,8,0, 391.428, 7
|  |
57279454 #84
 
| eMolecules: 32200950 Molport: MolPort-019-854-990 Mcule: MCULE-9976112690 Princeton BioMolecular Research: OSSL_333223 Vitas-M: STL258080...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.40,4.58,-14.84,1,8,0, 391.428, 7
|  |
57279456 #85
 
| eMolecules: 32200952 Molport: MolPort-019-854-991 Mcule: MCULE-7235940927 Princeton BioMolecular Research: OSSL_333224 Vitas-M: STL258081...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.66,5.16,-13.98,1,8,0, 387.465, 7
|  |
57279457 #86
 
| eMolecules: 32200954 Molport: MolPort-019-854-992 Mcule: MCULE-6583541746 Princeton BioMolecular Research: OSSL_333225 Vitas-M: STL258082...7 total
ref: mol2,
SDF,
SMILES,
flexibase 3.12,5.97,-14.07,1,8,0, 401.492, 8
|  |
57279460 #87
 
| eMolecules: 32200956 Molport: MolPort-019-854-993 Mcule: MCULE-7075711073 Princeton BioMolecular Research: OSSL_333226 Vitas-M: STL258083...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.69,5.18,-13.97,1,8,0, 387.465, 7
|  |
57279464 #88
 
| eMolecules: 32200960 Molport: MolPort-019-854-995 Mcule: MCULE-1571884309 Princeton BioMolecular Research: OSSL_333228 Vitas-M: STL258084...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.29,3.81,-15.15,1,9,0, 403.464, 8
|  |
57279470 #89
 
| eMolecules: 32200966 Molport: MolPort-019-854-998 Mcule: MCULE-5659415258 Princeton BioMolecular Research: OSSL_333231 Vitas-M: STL258086...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.10,5.28,-14.99,1,8,0, 391.428, 6 mid: mol2,
SDF,
SMILES,
flexibase 3.10,5.23,-46.01,0,8,-1, 390.42, 6
|  |
57279474 #90
 
| eMolecules: 32200968 Molport: MolPort-019-854-999 Mcule: MCULE-7436683940 Princeton BioMolecular Research: OSSL_333232 Vitas-M: STL258087...8 total
ref: mol2,
SDF,
SMILES,
flexibase 0.38,-0.56,-23.43,1,10,0, 401.47, 6
|  |
57279472 #91
 
| eMolecules: 32200968 Molport: MolPort-019-854-999 Mcule: MCULE-7436683940 Princeton BioMolecular Research: OSSL_333232 Vitas-M: STL258087...8 total
ref: mol2,
SDF,
SMILES,
flexibase 0.38,-0.7,-23.85,1,10,0, 401.47, 6
|  |
57279482 #92
 
| eMolecules: 32200976 Molport: MolPort-019-855-003 Mcule: MCULE-5926808440 Princeton BioMolecular Research: OSSL_333236 Vitas-M: STL258088...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.77,3.8,-13.29,1,8,0, 365.459, 6
|  |
57279484 #93
 
| eMolecules: 32200978 Molport: MolPort-019-855-004 Mcule: MCULE-7347978658 Princeton BioMolecular Research: OSSL_333237 Vitas-M: STL258089...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.82,4.05,-13.17,1,8,0, 395.391, 6 mid: mol2,
SDF,
SMILES,
flexibase 2.82,4.55,-40.82,0,8,-1, 394.383, 6
|  |
57279486 #94
 
| eMolecules: 32200980 Molport: MolPort-019-855-005 Mcule: MCULE-6949024903 Princeton BioMolecular Research: OSSL_333238 Vitas-M: STL258090...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.39,5.73,-13.25,1,8,0, 387.465, 6 hi: mol2,
SDF,
SMILES,
flexibase 3.39,5.73,-48.71,0,8,-1, 386.457, 6
|  |
57279496 #95
 
| eMolecules: 32200992 Molport: MolPort-019-855-011 Mcule: MCULE-1612649032 Princeton BioMolecular Research: OSSL_333244 Vitas-M: STL258091...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.26,3.43,-13.38,1,8,0, 351.432, 6
|  |
57279507 #96
 
| eMolecules: 32201002 Molport: MolPort-019-855-016 Mcule: MCULE-5394679443 Princeton BioMolecular Research: OSSL_333249 Vitas-M: STL258093...8 total
ref: mol2,
SDF,
SMILES,
flexibase 2.82,4.52,-14.66,1,8,0, 395.391, 6 mid: mol2,
SDF,
SMILES,
flexibase 2.82,4.52,-38.15,0,8,-1, 394.383, 6
|  |
57279513 #97
 
| eMolecules: 32201010 Molport: MolPort-019-855-020 Mcule: MCULE-9808898237 Princeton BioMolecular Research: OSSL_333253 Vitas-M: STL258094...8 total
ref: mol2,
SDF,
SMILES,
flexibase 3.53,4.19,-13.65,1,9,0, 443.407, 8 mid: mol2,
SDF,
SMILES,
flexibase 3.53,4.19,-40.31,0,9,-1, 442.399, 8
|  |
57279526 #98
 
| eMolecules: 32201012 Molport: MolPort-019-855-021 Mcule: MCULE-9214966532 Princeton BioMolecular Research: OSSL_333254 Vitas-M: STL258095...7 total
ref: mol2,
SDF,
SMILES,
flexibase 1.02,2.73,-15.8,1,9,0, 374.426, 7
|  |
57279532 #99
 
| eMolecules: 32201022 Molport: MolPort-019-855-026 Mcule: MCULE-4105759230 Princeton BioMolecular Research: OSSL_333259 Vitas-M: STL258096...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.81,7.1,-14.82,0,9,0, 446.508, 6
|  |
57279533 #100
 
| eMolecules: 32201024 Molport: MolPort-019-855-027 Mcule: MCULE-6862423728 Princeton BioMolecular Research: OSSL_333260 Vitas-M: STL258097...7 total
ref: mol2,
SDF,
SMILES,
flexibase 2.50,6.6,-13.15,0,8,0, 399.476, 5
|  |
Old detail retrieval took 1 seconds.
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 = 719 ) limit 0,100