ECCs DataBank V.2019 contains 703 structures (2024-11).
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Results for drugs
caffeine
MF: C
8
H
10
N
4
O
2
MW: 194.19
2,4-dihydroxybenzophenone
MF: C
13
H
10
O
3
MW: 214.22
Menthol
MF: C
10
H
20
O
MW: 156.26
N,N-Dimethyltryptamine
MF: C
12
H
16
N
2
MW: 188.27
Acetophenone
MF: C
8
H
8
O
MW: 120.15
Amoxicillin
MF: C
16
H
19
N
3
O
5
S
MW: 365.4
Tramadol
MF: C
16
H
25
NO
2
MW: 263.37
Bezafibrate
MF: C
19
H
20
ClNO
4
MW: 361.8
Torsemide
MF: C
16
H
20
N
4
O
3
S
MW: 348.4
Salicylic acid
MF: C
7
H
6
O
3
MW: 138.12
3,4-Methylenedioxymethamphetamine
MF: C
11
H
15
NO
2
MW: 193.24
Acetaminophen
MF: C
8
H
9
NO
2
MW: 151.16
Aspirin
MF: C
9
H
8
O
4
MW: 180.16
Carbamazepine
MF: C
15
H
12
N
2
O
MW: 236.27
Diclofenac
MF: C
14
H
11
Cl
2
NO
2
MW: 296.1
Ketoprofen
MF: C
16
H
14
O
3
MW: 254.28
Ketorolac
MF: C
15
H
13
NO
3
MW: 255.27
Lamotrigine
MF: C
9
H
7
Cl
2
N
5
MW: 256,089
Metoprolol
MF: C
15
H
25
NO
3
MW: 267.36
Norfloxacin
MF: C
16
H
18
FN
3
O
3
MW: 319.33
Ofloxacin
MF: C
18
H
20
FN
3
O
4
MW: 361.4
Oxazepam
MF: C
15
H
11
ClN
2
O
2
MW: 286.71
Primidone
MF: C
12
H
14
N
2
O
2
MW: 218.25
Sotalol
MF: C
12
H
20
N
2
O
3
S
MW: 272.37
Sulfamethoxazole
MF: C
10
H
11
N
3
O
3
S
MW: 253.28
Sulpiride
MF: C
15
H
23
N
3
O
4
S
MW: 341.4
Thioridazine
MF: C
21
H
26
N
2
S
2
MW: 370.6
Trimethoprim
MF: C
14
H
18
N
4
O
3
MW: 290.32
Venlafaxine
MF: C
17
H
27
NO
2
MW: 277.4
Chloramphenicol
MF: C
11
H
12
Cl
2
N
2
O
5
MW: 323.13
Clopidogrel
MF: C
16
H
16
ClNO
2
S
MW: 321.8
Valsartan
MF: C
24
H
29
N
5
O
3
MW: 435.5
Telmisartan
MF: C
33
H
30
N
4
O
2
MW: 514.6
Clindamycin
MF: C
18
H
33
ClN
2
O
5
S
MW: 425
Sitagliptin
MF: C
16
H
15
F
6
N
5
O
MW: 407.31
Pregabalin
MF: C
8
H
17
NO
2
MW: 159.23
Tetracycline
MF: C
22
H
24
N
2
O
8
MW: 444.4
Oxypurinol
MF: C
5
H
4
N
4
O
2
MW: 152.11
Phenytoin
MF: C
15
H
12
N
2
O
2
MW: 252.27
Amisulpride
MF: C
17
H
27
N
3
O
4
S
MW: 369.5
Citalopram
MF: C
20
H
21
FN
2
O
MW: 324.4
Fluconazole
MF: C
13
H
12
F
2
N
6
O
MW: 306.27
Fluoxetine
MF: C
17
H
18
F
3
NO
MW: 309.33
Furosemide
MF: C
12
H
11
ClN
2
O
5
S
MW: 330.74
Lidocaine
MF: C
14
H
22
N
2
O
MW: 234.34
Indomethacin
MF: C
19
H
16
ClNO
4
MW: 357.8
Iomeprol
MF: C
17
H
22
I
3
N
3
O
8
MW: 777.1
Irbesartan
MF: C
25
H
28
N
6
O
MW: 428.5
Propranolol
MF: C
16
H
21
NO
2
MW: 259,339
Penicillin g
MF: C
16
H
18
N
2
O
4
S
MW: 334.4
Iopamidol
MF: C
17
H
22
I
3
N
3
O
8
MW: 777.1
Cephalexin
MF: C
16
H
17
N
3
O
4
S
MW: 347.4
Naproxen
MF: C
14
H
14
O
3
MW: 230.26
Olmesartan
MF: C
24
H
26
N
6
O
3
MW: 446.5
Benzoylecgonine
MF: C
16
H
19
NO
4
MW: 289.33
Tamoxifen
MF: C
26
H
29
NO
MW: 371.5
Ranitidine
MF: C
13
H
22
N
4
O
3
S
MW: 314.41
Atenolol
MF: C
14
H
22
N
2
O
3
MW: 266.34
Bicalutamide
MF: C
18
H
14
F
4
N
2
O
4
S
MW: 430.4
Candesartan
MF: C
24
H
20
N
6
O
3
MW: 440.5
Ciprofloxacin
MF: C
17
H
18
FN
3
O
3
MW: 331.34
Amphetamine
MF: C
9
H
13
N
MW: 135.21
Diphenhydramine
MF: C
17
H
21
NO
MW: 255.35
Antipyrine
MF: C
11
H
12
N
2
O
MW: 188.23
Cetirizine
MF: C
21
H
25
ClN
2
O
3
MW: 388.9
Clofibric acid
MF: C
10
H
11
ClO
3
MW: 214.64
Fexofenadine
MF: C
32
H
39
NO
4
MW: 501.7
Gabapentin
MF: C
9
H
17
NO
2
MW: 171.24
Saccharin
MF: C
7
H
5
NO
3
S
MW: 183.19
Estriol
MF: C
18
H
24
O
3
MW: 288.4
Estradiol
MF: C
18
H
24
O
2
MW: 272.4
Estrone
MF: C
18
H
22
O
2
MW: 270.4
Ethinyl estradiol
MF: C
20
H
24
O
2
MW: 296.4
Progesterone
MF: C
21
H
30
O
2
MW: 314.5
Diatrizoic acid
MF: C
11
H
9
I
3
N
2
O
4
MW: 613.91
Flecainide
MF: C
17
H
20
F
6
N
2
O
3
MW: 414.34
Ibuprofen
MF: C
13
H
18
O
2
MW: 206.28
Testosterone
MF: C
19
H
28
O
2
MW: 288.4
Gemfibrozil
MF: C
15
H
22
O
3
MW: 250.33
Hydrochlorothiazide
MF: C
7
H
8
ClN
3
O
4
S
2
MW: 297.7
5-Fluorouracil
MF: C
4
H
3
FN
2
O
2
MW: 130.08
Tenamfetamine
MF: C
10
H
13
NO
2
MW: 179,220
Acebutolol
MF: C
18
H
28
N
2
O
4
MW: 336,400
Albendazole
MF: C
12
H
15
N
3
O
2
S
MW: 265,330
Salbutamol
MF: C
13
H
21
NO
3
MW: 239,310
Alprazolam
MF: C
17
H
13
ClN
4
MW: 308,800
Amantadine
MF: C
10
H
17
N
MW: 151,250
4-Aminoantipyrine
MF: C
11
H
13
N
3
O
MW: 203,240
Theophylline
MF: C
7
H
8
N
4
O
2
MW: 180,160
Amitriptyline
MF: C
20
H
23
N
MW: 277,400
Amlodipine
MF: C
20
H
25
ClN
2
O
5
MW: 408,900
Benzocaine
MF: C
9
H
11
NO
2
MW: 165,190
Bisoprolol
MF: C
18
H
31
NO
4
MW: 325,400
Butalbital
MF: C
11
H
16
N
2
O
3
MW: 224,260
Verapamil
MF: C
27
H
38
N
2
O
4
MW: 454,600
Camphor
MF: C
10
H
16
O
MW: 152,230
Cannabinol
MF: C
21
H
26
O
2
MW: 310,400
Celecoxib
MF: C
17
H
14
F
3
N
3
O
2
S
MW: 381,400
Celiprolol
MF: C
20
H
33
N
3
O
4
MW: 379,500
Cimetidine
MF: C
10
H
16
N
6
S
MW: 252,340
Cyclophosphamide
MF: C
7
H
15
Cl
2
N
2
O
2
P
MW: 261,079
Diazepam
MF: C
16
H
13
ClN
2
O
MW: 284,740
Dicyclomine
MF: C
19
H
35
NO
2
MW: 309,500
Dimetridazole
MF: C
5
H
7
N
3
O
2
MW: 141,130
Domperidone
MF: C
22
H
24
ClN
5
O
2
MW: 425,900
Etilefrine
MF: C
10
H
15
NO
2
MW: 181,230
Fentanyl
MF: C
22
H
28
N
2
O
MW: 336,500
Flumequine
MF: C
14
H
12
FNO
3
MW: 261,250
Glyburide
MF: C
23
H
28
ClN
3
O
5
S
MW: 494,000
Hexobarbital
MF: C
12
H
16
N
2
O
3
MW: 236,270
Ifosfamide
MF: C
7
H
15
Cl
2
N
2
O
2
P
MW: 261,079
Propyphenazone
MF: C
14
H
18
N
2
O
MW: 230,310
Ketamine
MF: C
13
H
16
ClNO
MW: 237,720
Lansoprazole
MF: C
16
H
14
F
3
N
3
O
2
S
MW: 369,400
Loratadine
MF: C
22
H
23
ClN
2
O
2
MW: 382,900
Lorazepam
MF: C
15
H
10
Cl
2
N
2
O
2
MW: 321,200
Losartan
MF: C
22
H
23
ClN
6
O
MW: 422,900
Mefenamic acid
MF: C
15
H
15
NO
2
MW: 241,280
Meprobamate
MF: C
9
H
18
N
2
O
4
MW: 218,250
Metformin
MF: C
4
H
11
N
5
MW: 129,160
Methadone
MF: C
21
H
27
NO
MW: 309,400
Methiothepin
MF: C
20
H
24
N
2
S
2
MW: 356,600
Methocarbamol
MF: C
11
H
15
NO
5
MW: 241,240
Methylphenidate
MF: C
14
H
19
NO
2
MW: 233,310
Metronidazole
MF: C
6
H
9
N
3
O
3
MW: 171,150
Miconazole
MF: C
18
H
14
Cl
4
N
2
O
MW: 416,100
Nalidixic acid
MF: C
12
H
12
N
2
O
3
MW: 232,230
Nevirapine
MF: C
15
H
14
N
4
O
MW: 266,300
Norfluoxetine
MF: C
16
H
16
F
3
NO
MW: 295,300
Pentobarbital
MF: C
11
H
18
N
2
O
3
MW: 226,270
Pentoxifylline
MF: C
13
H
18
N
4
O
3
MW: 278,310
Ronidazole
MF: C
6
H
8
N
4
O
4
MW: 200,150
Secobarbital
MF: C
12
H
18
N
2
O
3
MW: 238,280
Sulfadiazine
MF: C
10
H
10
N
4
O
2
S
MW: 250,280
Sulfadimethoxine
MF: C
12
H
14
N
4
O
4
S
MW: 310,330
Sulfaguanidine
MF: C
7
H
10
N
4
O
2
S
MW: 214,250
Sulfamerazine
MF: C
11
H
12
N
4
O
2
S
MW: 264,310
Sulfamethazine
MF: C
12
H
14
N
4
O
2
S
MW: 278,330
Sulfamonomethoxine
MF: C
11
H
12
N
4
O
3
S
MW: 280,310
Sulfapyridine
MF: C
11
H
11
N
3
O
2
S
MW: 249,290
Sulfathiazole
MF: C
9
H
9
N
3
O
2
S
2
MW: 255,300
Thiabendazole
MF: C
10
H
7
N
3
S
MW: 201,250
Trazodone
MF: C
19
H
22
ClN
5
O
MW: 371,900
Triamterene
MF: C
12
H
11
N
7
MW: 253,260
Xylazine
MF: C
12
H
16
N
2
S
MW: 220,340
Dexamethasone
MF: C
22
H
29
FO
5
MW: 392,500
Hydrocortisone
MF: C
21
H
30
O
5
MW: 362,500
Lysergide
MF: C
20
H
25
N
3
O
MW: 323,400
Dextroamphetamine
MF: C
9
H
13
N
MW: 135,210
Norethindrone
MF: C
20
H
26
O
2
MW: 298,400
Mestranol
MF: C
21
H
26
O
2
MW: 310,400
N,N'-Diphenyl-p-phenylenediamine
MF: C
18
H
16
N
2
MW: 260,300
Aprobarbital
MF: C
10
H
14
N
2
O
3
MW: 210,230
N-Phenyl-1-naphthylamine
MF: C
16
H
13
N
MW: 219,280
Isoquinoline
MF: C
9
H
7
N
MW: 129,160
Quinestrol
MF: C
25
H
32
O
2
MW: 364,500
Ephedrine
MF: C
10
H
15
NO
MW: 165,230
Propoxyphene
MF: C
22
H
29
NO
2
MW: 339,500
Methamphetamine
MF: C
10
H
15
N
MW: 149,230
Levonorgestrel
MF: C
21
H
28
O
2
MW: 312,400
Azaperone
MF: C
19
H
22
FN
3
O
MW: 327,400
Diaveridine
MF: C
13
H
16
N
4
O
2
MW: 260,290
Levamisole
MF: C
11
H
12
N
2
S
MW: 204,290
Nadolol
MF: C
17
H
27
NO
4
MW: 309,400
Diltiazem
MF: C
22
H
26
N
2
O
4
S
MW: 414,500
2,2',3,3',4,4',5,6-Octachlorobiphenyl
MF: C
12
H
2
Cl
8
MW: 429,800
Paroxetine
MF: C
19
H
20
FNO
3
MW: 329,400
Cefoperazone
MF: C
25
H
27
N
9
O
8
S
2
MW: 645,700
Pravastatin
MF: C
23
H
36
O
7
MW: 424,500
Atorvastatin
MF: C
33
H
35
FN
2
O
5
MW: 558,600
Lamivudine
MF: C
8
H
11
N
3
O
3
S
MW: 229,260
Emtricitabine
MF: C
8
H
10
FN
3
O
3
S
MW: 247,250
Metoprolol acid
MF: C
14
H
21
NO
4
MW: 267,320
Efavirenz
MF: C
14
H
9
ClF
3
NO
2
MW: 315,670
Mevastatin
MF: C
23
H
34
O
5
MW: 390,500
Fenofibric acid
MF: C
17
H
15
ClO
4
MW: 318,700
4-Acetamidoantipyrine
MF: C
13
H
15
N
3
O
2
MW: 245,280
Alfatradiol
MF: C
18
H
24
O
2
MW: 272,400
Sertraline
MF: C
17
H
17
Cl
2
N
MW: 306,200
Enrofloxacin
MF: C
19
H
22
FN
3
O
3
MW: 359,400
Carazolol
MF: C
18
H
22
N
2
O
2
MW: 298,400
Perindoprilat
MF: C
17
H
28
N
2
O
5
MW: 340,400
Nicotine
MF: C
10
H
14
N
2
MW: 162,230
Ecgonine methyl ester
MF: C
10
H
17
NO
3
MW: 199,250
Norverapamil
MF: C
26
H
36
N
2
O
4
MW: 440,600
3,4-Methylenedioxy-N-ethylamphetamine
MF: C
12
H
17
NO
2
MW: 207,270
11-Nor-9-carboxy-delta-9-tetrahydrocannabinol
MF: C
21
H
28
O
4
MW: 344,400
Methylecgonidine
MF: C
10
H
15
NO
2
MW: 181,230
1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole
MF: C
6
H
9
N
3
O
4
MW: 187,150
Desloratadine
MF: C
19
H
19
ClN
2
MW: 310,800
Desvenlafaxine
MF: C
16
H
25
NO
2
MW: 263,370
Methotrexate
MF: C
20
H
22
N
8
O
5
MW: 454,400
Dimethyl 2,6-dimethyl-4-(2-nitrophenyl)-3,5-pyridinedicarboxylate
MF: C
17
H
16
N
2
O
6
MW: 344,320
Tamsulosin
MF: C
20
H
28
N
2
O
5
S
MW: 408,500
Salicylic acid, valerate
MF: C
12
H
14
O
4
MW: 222,240
Escitalopram
MF: C
20
H
21
FN
2
O
MW: 324,400
Aceburic acid
MF: C
6
H
10
O
4
MW: 146,140
Fluvastatin
MF: C
24
H
26
FNO
4
MW: 411,500
Cocaine
MF: C
17
H
21
NO
4
MW: 303,350
Diethylstilbestrol
MF: C
18
H
20
O
2
MW: 268,300
Cocaethylene
MF: C
18
H
23
NO
4
MW: 317,400
Norcocaine
MF: C
16
H
19
NO
4
MW: 289,330
11-Hydroxytetrahydrocannabinol
MF: C
21
H
30
O
3
MW: 330,500
Lincomycin
MF: C
18
H
34
N
2
O
6
S
MW: 406,500
Azaperol
MF: C
19
H
24
FN
3
O
MW: 329,400
Hymecromone
MF: C
10
H
8
O
3
MW: 176,170
Codeine
MF: C
18
H
21
NO
3
MW: 299,400
Dihydrocodeine
MF: C
18
H
23
NO
3
MW: 301,400
Hydrocodone
MF: C
18
H
21
NO
3
MW: 299,400
Hydromorphone
MF: C
17
H
19
NO
3
MW: 285,340
Oxycodone
MF: C
18
H
21
NO
4
MW: 315,400
Morphine
MF: C
17
H
19
NO
3
MW: 285,340
Iloprost
MF: C
22
H
32
O
4
MW: 360,500
1,5-Dimethyl-3,3-diphenyl-2-ethylidenepyrrolidine
MF: C
20
H
23
N
MW: 277,400
Enalapril
MF: C
20
H
28
N
2
O
5
MW: 376,400
Heroin
MF: C
21
H
23
NO
5
MW: 369,400
Enalaprilat
MF: C
18
H
24
N
2
O
5
MW: 348,400
6-Acetylmorphine
MF: C
19
H
21
NO
4
MW: 327,400
Acetylcodeine
MF: C
20
H
23
NO
4
MW: 341,400
Pepcid
MF: C
8
H
15
N
7
O
2
S
3
MW: 337,500
Dimecrotic acid
MF: C
12
H
14
O
4
MW: 222,240
Azlocillin
MF: C
20
H
23
N
5
O
6
S
MW: 461,500
Norcodeine
MF: C
17
H
19
NO
3
MW: 285,340
2-Oxo-3-hydroxy-LSD
MF: C
20
H
25
N
3
O
3
MW: 355,400
(5Z,7E)-9,10-Seco-5,7,10(19)-cholestatriene
MF: C
27
H
44
MW: 368,600
O-Desmethyldiltiazem
MF: C
21
H
24
N
2
O
4
S
MW: 400,500
1,2,3,5,5,8,9,10-Octadeuterio-6-hydroxy-6H-benzo[b][1]benzazepine-11-carboxamide
MF: C
15
H
14
N
2
O
2
MW: 262,330
Doxycycline
MF: C
22
H
24
N
2
O
8
MW: 444,400
Oxytetracycline
MF: C
22
H
24
N
2
O
9
MW: 460,400
Piroxicam
MF: C
15
H
13
N
3
O
4
S
MW: 331,300
Meloxicam
MF: C
14
H
13
N
3
O
4
S2
MW: 351,400
Tenoxicam
MF: C
13
H
11
N
3
O
4
S
2
MW: 337,400
Warfarin
MF: C
19
H
16
O
4
MW: 308,300
Epitetracycline
MF: C
22
H
24
N
2
O
8
MW: 444,400
Actinobolin
MF: C
13
H
20
N
2
O
6
MW: 300,310
Olanzapine
MF: C
17
H
20
N
4
S
MW: 312,400
Bentazepam
MF: C
17
H
16
N
2
OS
MW: 296,400
Carbadox
MF: C
11
H
10
N
4
O
4
MW: 262,220
Erythromycin
MF: C
17
H
18
N
2
O
6
S
MW: 378.4
4-methylaminoantipyrine
MF: C
12
H
15
N
3
O
MW: 217.27
tetrahydrocannabinol
MF: C
21
H
30
O
2
MW: 314.5
2-anilinophenylacetic acid
MF: C
14
H
13
NO
2
MW: 227.26
2-[(2-Chlorophenyl)amino]-benzaldehyde
MF: C
13
H
10
ClNO
MW: 231.68
omeprazole
MF: C
17
H
19
N
3
O
3
S
MW: 345.4
sildenafil
MF: C
22
H
30
N
6
O
4
S
MW: 474.6
fenofibrate
MF: C
20
H
21
ClO
4
MW: 360.8
Phenylacetate
MF: C
8
H
7
O
2
-
MW: 135.14
crotamiton
MF: C
13
H
17
NO
MW: 203.28
11-hydroxy-THC
MF: C
21
H
30
O
3
MW: 330.5
Chlortetracycline
MF: C
22
H
23
ClN
2
O
8
MW: 478.9
Cloxacillin
MF: C
19
H
18
ClN
3
O
5
S
MW: 435.9
Dicloxacillin
MF: C
19
H
17
Cl
2
N
3
O
5
S
MW: 470.3
Methicillin
MF: C
17
H
20
N
2
O
6
S
MW: 380.4
Nafcillin
MF: C
21
H
22
N
2
O
5
S
MW: 414.5
Oxacillin
MF: C
19
H
19
N
3
O
5
S
MW: 401.4
Penicillin V
MF: C
16
H
18
N
2
O
5
S
MW: 350.4
Penicillin
MF: C
16
H
18
N
2
O
4
S
MW: 334.4
cefradine
MF: C
16
H
19
N
3
O
4
S
MW: 349.4
ceftriaxone
MF: C
18
H
18
N
8
O
7
S
3
MW: 554.6
sultamicillin
MF: C
25
H
30
N
4
O
9
S
2
MW: 594.7
MMTD
MF: C
3
H
4
N
2
S
2
MW: 132.21
Sulfachlorpyridazine
MF: C
10
H
9
ClN
4
O
2
S
MW: 284.72
sulfamethizole
MF: C
9
H
10
N
4
O
2
S
2
MW: 270.3
sulfamoxole
MF: C
11
H
13
N
3
O
3
S
MW: 267.31
sulfisoxazole
MF: C
11
H
13
N
3
O
3
S
MW: 267.31
spectinomycin
MF: C
14
H
24
N
2
O
7
MW: 332.35
Buspirone
MF: C
21
H
31
N
5
O
2
MW: 385.5
melphalan
MF: C
13
H
18
Cl
2
N
2
O
2
MW: 305.2
daunorubicin
MF: C
27
H
29
NO
10
MW: 527.5
epirubicin
MF: C
27
H
29
NO
11
MW: 543.5
idarubicin
MF: C
26
H
27
NO
9
MW: 497.5
pirarubicin
MF: C
32
H
37
NO
12
MW: 627.6
Azathioprine
MF: C
9
H
7
N
7
O
2
S
MW: 277.27
cytarabine
MF: C
9
H
13
N
3
O
5
MW: 243.22