Pharmaceutical_Collection_Compound_List.pdf

CNC_ID Structure_ID FDA_Prefered_Name GIVEN_SMILES QTY Sample Purity(%)

465750874 29541093 TASIMELTEON CCC(=O)NC[C@@H]1C[C@H]1C1=CC=CC2=C1CCO2 100 mg 96 390218116 135821466 GABAPENTIN ENACARBIL CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(O)=O 100 mg 96

638391903 336671330 ELIGLUSTAT

CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@H](O)C1=CC2

=C(OCCO2)C=C1 100 mg 96

424282319 235279213 CEFPODOXIME

[H][C@]12SCC(COC)=C(N1C(=O)[C@H]2NC(=O)C(=N/

OC)\C3=CSC(N)=N3)C(O)=O 100 mg 90

375279762 28759158 PHENINDAMINE CN1CCC2=C(C1)C(C3=C2C=CC=C3)C4=CC=CC=C4 75 mg N/A 375253287 28761959 P-T-BUTYL-M-CRESOL CC1=C(C=CC(O)=C1)C(C)(C)C 100 mg N/A 409817981 28785134 CYCLOPENTAMINE CNC(C)CC1CCCC1 100 mg 95

379291600 29514434 METHYLPREDNISOLONE ACEPONATE

[H][C@@]12CC[C@](OC(=O)CC)(C(=O)COC(C)=O)[C@

@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])C[C@]([H ])(C)C4=CC(=O)C=C[C@]34C 100 mg 95

637670483 129151766 OLODATEROL

COC1=CC=C(CC(C)(C)NC[C@H](O)C2=CC(O)=CC3=C2

OCC(=O)N3)C=C1 100 mg 95

545854897 131478943 ACOTIAMIDE HYDROCHLORIDE

O.O.O.Cl.COC1=CC(O)=C(C=C1OC)C(=O)NC2=NC(=CS2 )C(=O)NCCN(C(C)C)C(C)C 100 mg 95

640758194 407000456 LUSUTROMBOPAG

CCCCCCO[C@@H](C)C1=C(OC)C(=CC=C1)C1=CSC(NC(

=O)C2=CC(Cl)=C(\C=C(/C)C(O)=O)C(Cl)=C2)=N1 100 mg 95

545759165 432295693 ELBASVIR

[H][C@]1(CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C)C1=

NC=C(N1)C1=CC2=C(C=C1)N1[C@@H](OC3=C(C=CC(

=C3)C3=CN=C(N3)[C@]3([H])CCCN3C(=O)[C@@H](N

C(=O)OC)C(C)C)C1=C2)C1=CC=CC=C1 100 mg 90

638636304 407004894 ARIPIPRAZOLE LAUROXIL

CCCCCCCCCCCC(=O)OCN1C(=O)CCC2=C1C=C(OCCCC

N1CCN(CC1)C1=C(Cl)C(Cl)=CC=C1)C=C2 100 mg 95

638638357 425100835 ISAVUCONAZONIUM SULFATE

OS([O-

])(=O)=O.CNCC(=O)OCC1=CC=CN=C1N(C)C(=O)OC(C)[

N+]1=CN(C[C@@](O)([C@@H](C)C2=NC(=CS2)C2=CC

=C(C=C2)C#N)C2=CC(F)=CC=C2F)N=C1 100 mg 95

638637263 457622567 VELPATASVIR

COC[C@H]1C[C@H](N(C1)C(=O)[C@H](NC(=O)OC)C1

=CC=CC=C1)C1=NC=C(N1)C1=CC=C2C(COC3=CC4=C(C

=CC5=C4NC(=N5)[C@@H]4CC[C@H](C)N4C(=O)[C@

@H](NC(=O)OC)C(C)C)C=C23)=C1 100 mg 95

414564337 79984983 PREDNISOLONE VALERATE ACETATE

[H][C@@]12CC[C@](OC(=O)CCCC)(C(=O)COC(C)=O)[

C@@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])CCC4

=CC(=O)C=C[C@]34C 100 mg N/A

443695018 29527150 HYDROCORTISONE ACEPONATE

[H][C@@]12CC[C@](OC(=O)CC)(C(=O)COC(C)=O)[C@

@]1(C)C[C@H](O)[C@@]3([H])[C@@]2([H])CCC4=CC

(=O)CC[C@]34C 100 mg 75

443705114 79983177 MENAQUINONE 6

C\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=

C\CC\C(C)=C\CC1=C(C)C(=O)C2=CC=CC=C2C1=O 100 mg 75

443637783 326445805 LIXISENATIDE

CC[C@H](C)[C@H](NC(=O)[C@H](CC1=CC=CC=C1)NC

(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=

O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(O)=O

)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)N

C(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C

@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)

NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C

@@H](NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H

](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)CNC(=O)[C

@@H](N)CC1=CNC=N1)[C@@H](C)O)[C@@H](C)O)C

(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CC1

=CNC2=C1C=CC=C2)C(=O)N[C@@H](CC(C)C)C(=O)N[

C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(

=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)

N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CC

C[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=

O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[

C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@

@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O 100 mg 75

517262798 70570186 4-GUAIACOLSULFONIC ACID COC1=C(O)C=CC(=C1)S(O)(=O)=O 100 mg 95

415127692 29516962 IOBITRIDOL

CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)

C(NC(=O)C(CO)CO)=C1I 100 mg N/A

415120674 370269293

ADRENOCHROME

MONOAMINOGUANIDINE MESILATE

ANHYDROUS

CS(O)(=O)=O.CN1CC(O)C2=C\C(=N\NC(N)=N)C(=O)C=

C12 100 mg N/A

514236769 27556252

3-BROMOCAMPHOR, (+)-|3-

BROMOCAMPHOR, (+/-)- CC1(C)C2CCC1(C)C(=O)C2Br 100 mg 95

428072986 28797091 ROMIFIDINE FC1=C(NC2=NCCN2)C(Br)=CC=C1 100 mg 95

410543042 37467647

3-ISOPROPYLAMINO-1,2-

PROPANEDIOL CC(C)NCC(O)CO 100 mg 95

514357309 29530850 ROBENACOXIB CCC1=CC(CC(O)=O)=C(NC2=C(F)C(F)=CC(F)=C2F)C=C1 100 mg 96

638145121 30474717 Sizofilan

OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O[C@@H

]3[C@@H](O)[C@H](O)O[C@H](CO)[C@H]3O)[C@H]

(O)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@

H](O)[C@H]4O)[C@@H]2O)[C@H](O)[C@@H](O)[C @@H]1O 100 mg 80

432441753 28764379 HALOPERIDOL DECANOATE

CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)C2=CC=C(F)C=C

2)CC1)C3=CC=C(Cl)C=C3 100 mg 97

240887226 30012288 TERLIPRESSIN

NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]

2CSSC[C@H](\N=C(/O)CN=C(O)CN=C(O)CN)C(=O)N[C

@@H](CC3=CC=C(O)C=C3)C(=O)N[C@@H](CC4=CC=

CC=C4)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C

C(N)=O)C(=O)N2)C(=O)NCC(N)=O 100 mg 97

642797822 28764307 VESNARINONE

COC1=C(OC)C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(

NC(=O)CC4)C=C3 100 mg 98

642798165 29535620 FINAFLOXACIN

[H][C@]12CN(C[C@]1([H])OCCN2)C1=C(F)C=C2C(=O)

C(=CN(C3CC3)C2=C1C#N)C(O)=O 100 mg 98

642797621 336671318 MONEPANTEL

C[C@](COC1=CC(=CC=C1C(F)(F)F)C#N)(NC(=O)C1=CC

=C(SC(F)(F)F)C=C1)C#N 100 mg 98

642798509 361616560 VILANTEROL TRIFENATATE

OC(=O)C(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C

1.OCC1=C(O)C=CC(=C1)[C@@H](O)CNCCCCCCOCCOC

C1=C(Cl)C=CC=C1Cl 100 mg 98

642799159 448882835 OMBITASVIR

COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N

C1=CC=C(C=C1)[C@@H]1CC[C@H](N1C1=CC=C(C=C1

)C(C)(C)C)C1=CC=C(NC(=O)[C@@H]2CCCN2C(=O)[C@

@H](NC(=O)OC)C(C)C)C=C1 100 mg 98

642797326 509174769 IXAZOMIB CITRATE

CC(C)C[C@H](NC(=O)CNC(=O)C1=CC(Cl)=CC=C1Cl)B1 OC(=O)C(CC(O)=O)(CC(O)=O)O1 100 mg 98

638913636 29514522 OZENOXACIN

CNC1=C(C)C=C(C=N1)C1=C(C)C2=C(C=C1)C(=O)C(=CN

2C1CC1)C(O)=O 100 mg N/A

638903655 70237772 CLOFOP CC(OC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1)C(O)=O 100 mg N/A

459247503 147342767 BENEXATE

NC(=N)NC[C@H]1CC[C@@H](CC1)C(=O)OC2=CC=CC=

C2C(=O)OCC3=CC=CC=C3 100 mg 95

456952176 135748104 MAVACOXIB NS(=O)(=O)c1ccc(cc1)-n1nc(cc1-c1ccc(F)cc1)C(F)(F)F 100 mg 95

299908895 27928994 INOSITOL NIACINATE

O=C(O[C@H]1[C@H](OC(=O)C2=CC=CN=C2)[C@@H]

(OC(=O)C3=CC=CN=C3)[C@H](OC(=O)C4=CC=CN=C4)

[C@@H](OC(=O)C5=CC=CN=C5)[C@H]1OC(=O)C6=CC

=CN=C6)C7=CC=CN=C7 100 mg N/A

110968349 28762346

N,N-DIMETHYLGLYCINE

HYDROCHLORIDE Cl.CN(C)CC(O)=O 100 mg N/A

299909580 28768995 SODIUM LAURYL SULFOACETATE [Na+].CCCCCCCCCCCCOC(=O)CS([O-])(=O)=O 100 mg N/A 458093691 28771350 CARNIDAZOLE COC(=S)NCCN1C(C)=NC=C1[N+]([O-])=O 100 mg N/A

490919992 29509517 OMAPATRILAT

OC(=O)[C@@H]1CCC[C@@H]2SCC[C@H](NC(=O)[C

@@H](S)CC3=CC=CC=C3)C(=O)[N@@]12 100 mg 90

458178791 135758657 DROMETRIZOLE TRISILOXANE

CC(CC1=CC(C)=CC(N2N=C3C=CC=CC3=N2)=C1O)C[Si]( C)(O[Si](C)(C)C)O[Si](C)(C)C 100 mg N/A

509460169 130903717 FLUPENTIXOL DECANOATE

CCCCCCCCCC(=O)OCCN1CCN(CC\C=C2/C3=C(SC4=C2

C=C(C=C4)C(F)(F)F)C=CC=C3)CC1 100 mg 96

390761150 28771151 BUNITROLOL CC(C)(C)NCC(O)COC1=C(C=CC=C1)C#N 100 mg 90 248666945 30387799 ETAFEDRINE|N-ETHYLEPHEDRINE CCN(C)C(C)C(O)c1ccccc1 100 mg 90

MW CHEM_NAME

245.32 N-{[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl}propanamide

329.39 {1-[({[1-(isobutyryloxy)ethoxy]carbonyl}amino)methyl]cyclohexyl}acetic acid

404.55 N-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-hydroxy-1-(1-pyrrolidinylmethyl)ethyl]octanamide

427.46 (6R,7R)-7-{[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)ethanoyl]amino}-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

261.37 2-methyl-9-phenyl-2,3,4,9-tetrahydro-1H-indeno[2,1-c]pyridine

164.25 4-tert-butyl-3-methylphenol

141.26 1-cyclopentyl-N-methyl-2-propanamine

472.58 (6alpha,11beta)-21-(acetyloxy)-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate

386.45 6-hydroxy-8-((1R)-1-hydroxy-2-{[2-(4-methoxyphenyl)-1,1-dimethylethyl]amino}ethyl)-2H-1,4-benzoxazin-3(4H)-one

541.07 N-(2-(diisopropylamino)ethyl)-2-(2-hydroxy-4,5-dimethoxybenzamido)thiazole-4-carboxamide hydrochloride trihydrate

591.55

882.03

660.72 (7-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butoxy)-2-oxo-3,4-dihydroquinolin-1(2H)-yl)methyl dodecanoate

814.85

883.02

486.61 (11beta)-21-(acetyloxy)-11-hydroxy-3,20-dioxopregna-1,4-dien-17-yl pentanoate

460.57 (11beta)-21-(acetyloxy)-11-hydroxy-3,20-dioxopregn-4-en-17-yl propionate

580.89 2-((2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaen-1-yl)-3-methylnaphthalene-1,4-dione

4858.6

204.2 4-hydroxy-3-methoxybenzenesulfonic acid

835.17 N~1~,N~3~-bis(2,3-dihydroxypropyl)-5-{[3-hydroxy-2-(hydroxymethyl)propanoyl]amino}-2,4,6-triiodo-N~1~,N~3~-dimethylisophthalamide

331.35 (Z)-2-(3-hydroxy-1-methyl-6-oxo-2,3-dihydro-1H-indol-5(6H)-ylidene)hydrazinecarboximidamide methanesulfonate

231.13 (1S,3R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

258.09 N-(2-bromo-6-fluorophenyl)-4,5-dihydro-1H-imidazol-2-amine

133.19 3-(isopropylamino)-1,2-propanediol

327.28 2-(5-ethyl-2-((2,3,5,6-tetrafluorophenyl)amino)phenyl)acetic acid

666.58

(2R,3R,4S,5R,6R)-4-(((2S,3R,4S,5R,6R)-3,5-dihydroxy-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-6-(hydroxymethyl)tetrahydro-2H-pyran-2,3,5-triol

530.12 4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]-4-piperidinyl decanoate

1227.4

(S)-N-((S)-6-amino-1-(2-amino-2-oxoethylamino)-1-oxohexan-2-yl)-1-((4R,7S,10S,13S,16S,19R)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-19-(2-(2-(2-aminoacetamido)acetamido)acetamido)-13-benzyl-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl)pyrrolidine-2-carboxamide

395.46 6-[4-(3,4-dimethoxybenzoyl)-1-piperazinyl]-3,4-dihydro-2(1H)-quinolinone

398.39 7-((4aS,7aS)-hexahydropyrrolo[3,4-b][1,4]oxazin-6(2H)-yl)-8-cyano-1-cyclopropyl-6-fluoro-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

473.4 N-{(1S)-1-cyano-2-[5-cyano-2-(trifluoromethyl)phenoxy]-1-methylethyl}-4-[(trifluoromethyl)sulfanyl]benzamide

774.78 triphenylacetic acid compound with 4-{(1R)-2-[(6-{2-[(2,6-dichlorobenzyl)oxy]ethoxy}hexyl)amino]-1-hydroxyethyl}-2- (hydroxymethyl)phenol (1:1)

894.12

517.13

363.42 1-cyclopropyl-8-methyl-7-[5-methyl-6-(methylamino)-3-pyridinyl]-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

292.72 2-[4-(4-chlorophenoxy)phenoxy]propanoic acid

409.49 benzyl 2-({[4-({[amino(imino)methyl]amino}methyl)cyclohexyl]carbonyl}oxy)benzoate

385.34 4-(5-(4-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzenesulfonamide

810.73 2,3,4,5,6-pentakis[(3-pyridinylcarbonyl)oxy]cyclohexyl nicotinate

139.58 (dimethylamino)acetic acid hydrochloride

330.42 sodium 2-(dodecyloxy)-2-oxoethanesulfonate

244.27 O-methyl 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethylthiocarbamate

408.54 (4S,7S,10aS)-5-oxo-4-{[(2S)-3-phenyl-2-sulfanylpropanoyl]amino}octahydro-7H-pyrido[2,1-b][1,3]thiazepine-7-carboxylic acid

501.85 2-(2H-1,2,3-benzotriazol-2-yl)-4-methyl-6-(2-methyl-3-{1,3,3,3-tetramethyl-1-[(trimethylsilyl)oxy]disiloxanyl}propyl)phenol

588.78 2-(4-{(3E)-3-[2-(trifluoromethyl)-9H-thioxanthen-9-ylidene]propyl}-1-piperazinyl)ethyl decanoate

248.32 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile

193.29 2-[ethyl(methyl)amino]-1-phenyl-1-propanol

Sheet1